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 1zh5_1_B DATA FIRST_RESID 6 DATA SEQUENCE DNEKXAALEA KICHQIEYYF GDFNLPRDKF LKEQIKLDEG WVPLEIXIKF DATA SEQUENCE NRLNRLTTDF NVIVEALSKS KAELXEISED KTKIRRSPSK PLPEVTDEYK DATA SEQUENCE NDVKNRSVYI KGFPTDATLD DIKEWLEDKG QVLNIQXRRT LHKAFKGSIF DATA SEQUENCE VVFDSIESAK KFVETPGQKY KETDLLILFK DDYF 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.301 176.300 0.002 0.000 2.045 6 D CA 0.000 54.001 54.000 0.002 0.000 0.868 6 D CB 0.000 40.801 40.800 0.003 0.000 0.688 7 N N 1.069 119.770 118.700 0.001 0.000 2.197 7 N HA -0.018 4.723 4.740 0.002 0.000 0.184 7 N C 1.459 176.969 175.510 -0.000 0.000 1.030 7 N CA 0.945 53.996 53.050 0.000 0.000 0.851 7 N CB 0.047 38.534 38.487 0.000 0.000 1.003 7 N HN 0.265 nan 8.380 nan 0.000 0.430 8 E N 1.198 121.398 120.200 -0.000 0.000 2.086 8 E HA -0.138 4.213 4.350 0.002 0.000 0.200 8 E C 0.647 177.247 176.600 -0.000 0.000 1.012 8 E CA 1.197 57.597 56.400 -0.000 0.000 0.812 8 E CB 0.060 29.760 29.700 0.001 0.000 0.743 8 E HN 0.325 nan 8.360 nan 0.000 0.453 12 A N -0.016 122.797 122.820 -0.012 0.000 1.898 12 A HA 0.136 4.457 4.320 0.002 0.000 0.216 12 A C 1.997 179.571 177.584 -0.016 0.000 1.181 12 A CA 1.930 53.961 52.037 -0.011 0.000 0.620 12 A CB -0.553 18.447 19.000 -0.001 0.000 0.819 12 A HN 1.108 nan 8.150 nan 0.000 0.442 13 L N 0.187 121.403 121.223 -0.012 0.000 2.056 13 L HA -0.131 4.210 4.340 0.002 0.000 0.207 13 L C 2.193 179.047 176.870 -0.026 0.000 1.078 13 L CA 2.292 57.125 54.840 -0.010 0.000 0.749 13 L CB -0.651 41.409 42.059 0.001 0.000 0.901 13 L HN 0.522 nan 8.230 nan 0.000 0.433 14 E N -0.539 119.642 120.200 -0.033 0.000 2.077 14 E HA -0.226 4.125 4.350 0.002 0.000 0.193 14 E C 2.194 178.732 176.600 -0.104 0.000 0.989 14 E CA 1.085 57.454 56.400 -0.050 0.000 0.800 14 E CB -0.335 29.342 29.700 -0.038 0.000 0.746 14 E HN 0.638 nan 8.360 nan 0.000 0.452 15 A N 1.802 124.548 122.820 -0.123 0.000 1.892 15 A HA -0.288 4.033 4.320 0.002 0.000 0.218 15 A C 2.001 179.380 177.584 -0.341 0.000 1.188 15 A CA 1.894 53.783 52.037 -0.246 0.000 0.631 15 A CB -0.398 18.512 19.000 -0.149 0.000 0.822 15 A HN 0.063 nan 8.150 nan 0.000 0.447 16 K N -0.647 119.673 120.400 -0.133 0.000 2.097 16 K HA -0.005 4.316 4.320 0.002 0.000 0.205 16 K C 1.794 178.363 176.600 -0.050 0.000 1.050 16 K CA 1.402 57.660 56.287 -0.047 0.000 0.938 16 K CB -0.333 32.167 32.500 -0.000 0.000 0.718 16 K HN 0.560 nan 8.250 nan 0.000 0.442 17 I N 0.615 121.151 120.570 -0.057 0.000 2.179 17 I HA -0.385 3.786 4.170 0.002 0.000 0.242 17 I C 2.346 178.432 176.117 -0.051 0.000 1.088 17 I CA 1.018 62.299 61.300 -0.032 0.000 1.357 17 I CB -0.387 37.605 38.000 -0.014 0.000 1.051 17 I HN 0.262 nan 8.210 nan 0.000 0.409 18 C N 0.116 119.349 119.300 -0.111 0.000 2.413 18 C HA -0.208 4.253 4.460 0.002 0.000 0.276 18 C C 2.833 177.802 174.990 -0.035 0.000 1.236 18 C CA 0.804 59.757 59.018 -0.109 0.000 1.735 18 C CB -1.492 26.141 27.740 -0.179 0.000 2.031 18 C HN 0.503 nan 8.230 nan 0.000 0.474 19 H N -0.017 119.041 119.070 -0.021 0.000 2.353 19 H HA -0.126 4.431 4.556 0.002 0.000 0.300 19 H C 2.180 177.478 175.328 -0.050 0.000 1.090 19 H CA 2.011 58.045 56.048 -0.024 0.000 1.327 19 H CB -0.689 29.053 29.762 -0.034 0.000 1.383 19 H HN 0.478 nan 8.280 nan 0.000 0.508 20 Q N 0.691 120.499 119.800 0.013 0.000 2.083 20 Q HA -0.006 4.335 4.340 0.002 0.000 0.198 20 Q C 2.385 178.180 176.000 -0.341 0.000 0.969 20 Q CA 0.952 56.643 55.803 -0.186 0.000 0.838 20 Q CB -0.303 28.329 28.738 -0.176 0.000 0.900 20 Q HN 0.455 nan 8.270 nan 0.000 0.436 21 I N 0.158 120.668 120.570 -0.101 0.000 2.252 21 I HA -0.230 3.941 4.170 0.002 0.000 0.245 21 I C 1.903 178.125 176.117 0.175 0.000 1.102 21 I CA 1.307 62.651 61.300 0.074 0.000 1.385 21 I CB -0.241 37.819 38.000 0.100 0.000 1.064 21 I HN 0.275 nan 8.210 nan 0.000 0.414 22 E N 0.029 120.295 120.200 0.111 0.000 2.153 22 E HA -0.276 4.075 4.350 0.002 0.000 0.194 22 E C 1.987 178.681 176.600 0.156 0.000 0.988 22 E CA 1.316 57.799 56.400 0.138 0.000 0.811 22 E CB -0.215 29.557 29.700 0.121 0.000 0.746 22 E HN 0.487 nan 8.360 nan 0.000 0.466 23 Y N 0.264 120.570 120.300 0.009 0.000 2.145 23 Y HA -0.288 4.263 4.550 0.002 0.000 0.286 23 Y C 1.731 177.700 175.900 0.114 0.000 1.145 23 Y CA 1.683 59.790 58.100 0.011 0.000 1.148 23 Y CB -0.392 38.012 38.460 -0.093 0.000 0.981 23 Y HN 0.093 nan 8.280 nan 0.000 0.507 24 Y N -1.943 118.390 120.300 0.054 0.000 2.181 24 Y HA -0.260 4.291 4.550 0.002 0.000 0.288 24 Y C 1.764 177.527 175.900 -0.230 0.000 1.146 24 Y CA 0.857 58.902 58.100 -0.093 0.000 1.164 24 Y CB -0.445 37.957 38.460 -0.096 0.000 0.982 24 Y HN 0.044 nan 8.280 nan 0.000 0.515 25 F N 0.042 120.027 119.950 0.058 0.000 2.773 25 F HA 0.185 4.714 4.527 0.002 0.000 0.304 25 F C 1.446 177.212 175.800 -0.056 0.000 1.129 25 F CA -0.139 57.854 58.000 -0.011 0.000 1.378 25 F CB -0.305 38.681 39.000 -0.024 0.000 1.095 25 F HN -0.154 nan 8.300 nan 0.000 0.565 26 G N -0.658 108.160 108.800 0.030 0.000 2.535 26 G HA2 0.086 4.047 3.960 0.002 0.000 0.303 26 G HA3 0.086 4.047 3.960 0.002 0.000 0.303 26 G C 0.273 175.132 174.900 -0.069 0.000 1.237 26 G CA -0.394 44.708 45.100 0.002 0.000 0.986 26 G HN -0.020 nan 8.290 nan 0.000 0.494 27 D N -0.576 119.777 120.400 -0.079 0.000 2.309 27 D HA -0.061 4.580 4.640 0.002 0.000 0.212 27 D C 1.767 177.785 176.300 -0.469 0.000 0.968 27 D CA 1.016 54.845 54.000 -0.285 0.000 0.882 27 D CB 0.021 40.594 40.800 -0.379 0.000 0.918 27 D HN 0.329 nan 8.370 nan 0.000 0.503 28 F N -0.171 119.750 119.950 -0.048 0.000 2.437 28 F HA 0.118 4.646 4.527 0.001 0.000 0.288 28 F C 2.196 177.941 175.800 -0.091 0.000 1.085 28 F CA 0.229 58.214 58.000 -0.024 0.000 1.430 28 F CB -0.116 38.922 39.000 0.063 0.000 1.120 28 F HN -0.080 nan 8.300 nan 0.000 0.556 29 N N 0.626 119.240 118.700 -0.143 0.000 2.278 29 N HA -0.092 4.649 4.740 0.002 0.000 0.181 29 N C 1.992 177.453 175.510 -0.083 0.000 1.023 29 N CA 0.576 53.539 53.050 -0.145 0.000 0.862 29 N CB -0.094 38.175 38.487 -0.363 0.000 1.003 29 N HN 0.170 nan 8.380 nan 0.000 0.431 30 L N 2.410 123.565 121.223 -0.114 0.000 2.012 30 L HA -0.001 4.340 4.340 0.002 0.000 0.210 30 L C -1.057 175.767 176.870 -0.076 0.000 1.073 30 L CA 1.931 56.711 54.840 -0.101 0.000 0.748 30 L CB -1.546 40.453 42.059 -0.099 0.000 0.891 30 L HN 0.112 nan 8.230 nan 0.000 0.431 31 P HA -0.153 nan 4.420 nan 0.000 0.221 31 P C 0.587 177.866 177.300 -0.036 0.000 1.145 31 P CA 1.451 64.513 63.100 -0.063 0.000 0.795 31 P CB -0.152 31.500 31.700 -0.079 0.000 0.775 32 R N -1.859 118.630 120.500 -0.018 0.000 2.468 32 R HA 0.207 4.548 4.340 0.002 0.000 0.280 32 R C -0.103 176.202 176.300 0.008 0.000 0.963 32 R CA -0.094 56.008 56.100 0.004 0.000 1.083 32 R CB -0.262 30.054 30.300 0.028 0.000 1.200 32 R HN -0.031 nan 8.270 nan 0.000 0.541 33 D N 2.511 122.909 120.400 -0.005 0.000 2.479 33 D HA 0.088 4.729 4.640 0.002 0.000 0.218 33 D C 0.527 176.830 176.300 0.006 0.000 1.131 33 D CA -0.135 53.869 54.000 0.007 0.000 0.916 33 D CB 1.409 42.210 40.800 0.002 0.000 1.022 33 D HN 0.114 nan 8.370 nan 0.000 0.515 34 K N 3.030 123.442 120.400 0.020 0.000 2.020 34 K HA -0.225 4.096 4.320 0.002 0.000 0.212 34 K C 1.728 178.350 176.600 0.037 0.000 1.050 34 K CA 1.182 57.482 56.287 0.021 0.000 0.929 34 K CB -0.172 32.344 32.500 0.028 0.000 0.714 34 K HN 0.364 nan 8.250 nan 0.000 0.443 35 F N 1.252 121.152 119.950 -0.083 0.000 2.095 35 F HA -0.219 4.309 4.527 0.002 0.000 0.298 35 F C 1.902 177.663 175.800 -0.065 0.000 1.104 35 F CA 1.327 59.272 58.000 -0.093 0.000 1.232 35 F CB -0.387 38.514 39.000 -0.164 0.000 0.987 35 F HN 0.085 nan 8.300 nan 0.000 0.475 36 L N 0.830 122.020 121.223 -0.054 0.000 2.109 36 L HA -0.110 4.231 4.340 0.002 0.000 0.207 36 L C 2.244 179.002 176.870 -0.187 0.000 1.086 36 L CA 1.723 56.474 54.840 -0.148 0.000 0.760 36 L CB -0.931 41.088 42.059 -0.067 0.000 0.910 36 L HN 0.039 nan 8.230 nan 0.000 0.437 37 K N -0.515 119.809 120.400 -0.127 0.000 2.113 37 K HA -0.262 4.059 4.320 0.002 0.000 0.208 37 K C 2.042 178.572 176.600 -0.117 0.000 1.047 37 K CA 1.815 58.040 56.287 -0.104 0.000 0.928 37 K CB -0.150 32.308 32.500 -0.070 0.000 0.716 37 K HN 0.489 nan 8.250 nan 0.000 0.446 38 E N 0.537 120.643 120.200 -0.158 0.000 2.072 38 E HA -0.193 4.158 4.350 0.002 0.000 0.191 38 E C 2.044 178.535 176.600 -0.182 0.000 0.985 38 E CA 0.860 57.165 56.400 -0.158 0.000 0.801 38 E CB 0.266 29.860 29.700 -0.176 0.000 0.750 38 E HN 0.197 nan 8.360 nan 0.000 0.452 39 Q N 0.259 119.894 119.800 -0.276 0.000 2.119 39 Q HA -0.093 4.248 4.340 0.002 0.000 0.201 39 Q C 2.234 178.181 176.000 -0.089 0.000 0.972 39 Q CA 0.934 56.606 55.803 -0.218 0.000 0.847 39 Q CB -0.106 28.460 28.738 -0.288 0.000 0.903 39 Q HN 0.448 nan 8.270 nan 0.000 0.433 40 I N 0.568 121.092 120.570 -0.076 0.000 3.001 40 I HA -0.193 3.978 4.170 0.002 0.000 0.268 40 I C 1.680 177.777 176.117 -0.033 0.000 1.267 40 I CA 0.761 62.045 61.300 -0.027 0.000 1.472 40 I CB 0.048 38.037 38.000 -0.018 0.000 1.089 40 I HN 0.092 nan 8.210 nan 0.000 0.468 41 K N 0.319 120.693 120.400 -0.044 0.000 2.361 41 K HA 0.077 4.398 4.320 0.002 0.000 0.196 41 K C 1.858 178.449 176.600 -0.015 0.000 1.039 41 K CA 0.596 56.864 56.287 -0.032 0.000 1.001 41 K CB 0.229 32.706 32.500 -0.038 0.000 0.795 41 K HN 0.310 nan 8.250 nan 0.000 0.495 42 L N 0.367 121.584 121.223 -0.009 0.000 2.109 42 L HA -0.075 4.266 4.340 0.002 0.000 0.207 42 L C 0.852 177.745 176.870 0.038 0.000 1.086 42 L CA 0.943 55.787 54.840 0.008 0.000 0.760 42 L CB 0.073 42.134 42.059 0.003 0.000 0.910 42 L HN 0.108 nan 8.230 nan 0.000 0.437 43 D N -0.428 120.013 120.400 0.067 0.000 3.100 43 D HA 0.129 4.770 4.640 0.002 0.000 0.350 43 D C -0.432 175.971 176.300 0.172 0.000 1.310 43 D CA -0.303 53.775 54.000 0.129 0.000 0.741 43 D CB 0.053 40.952 40.800 0.166 0.000 1.248 43 D HN 0.096 nan 8.370 nan 0.000 0.527 44 E N -0.368 119.874 120.200 0.069 0.000 2.389 44 E HA -0.211 4.140 4.350 0.002 0.000 0.243 44 E C 1.109 177.609 176.600 -0.167 0.000 1.154 44 E CA 0.883 57.280 56.400 -0.005 0.000 0.723 44 E CB -1.240 28.496 29.700 0.060 0.000 1.261 44 E HN 0.665 nan 8.360 nan 0.000 0.390 45 G N -1.557 107.167 108.800 -0.127 0.000 2.317 45 G HA2 -0.333 3.629 3.960 0.002 0.000 0.227 45 G HA3 -0.333 3.629 3.960 0.002 0.000 0.227 45 G C 0.023 174.831 174.900 -0.154 0.000 1.042 45 G CA -0.124 44.850 45.100 -0.210 0.000 0.623 45 G HN 0.257 nan 8.290 nan 0.000 0.509 46 W N 0.996 122.296 121.300 0.001 0.000 2.308 46 W HA 0.510 5.172 4.660 0.002 0.000 0.324 46 W C 0.234 176.761 176.519 0.014 0.000 1.387 46 W CA -0.571 56.769 57.345 -0.008 0.000 1.250 46 W CB 1.053 30.499 29.460 -0.022 0.000 1.257 46 W HN 0.150 nan 8.180 nan 0.000 0.554 47 V N 5.806 125.888 119.914 0.281 0.000 2.487 47 V HA 0.301 4.422 4.120 0.002 0.000 0.298 47 V C -2.008 174.168 176.094 0.136 0.000 1.028 47 V CA -2.561 59.853 62.300 0.190 0.000 0.860 47 V CB 1.715 33.675 31.823 0.229 0.000 0.991 47 V HN 0.292 nan 8.190 nan 0.000 0.427 48 P HA 0.204 nan 4.420 nan 0.000 0.269 48 P C 1.029 178.300 177.300 -0.048 0.000 1.209 48 P CA -0.031 63.080 63.100 0.018 0.000 0.776 48 P CB 0.703 32.430 31.700 0.044 0.000 0.876 49 L N 2.093 123.171 121.223 -0.242 0.000 2.187 49 L HA -0.198 4.143 4.340 0.002 0.000 0.213 49 L C 2.267 178.940 176.870 -0.328 0.000 1.100 49 L CA 1.399 55.933 54.840 -0.509 0.000 0.765 49 L CB -0.782 40.535 42.059 -1.237 0.000 0.904 49 L HN 0.534 nan 8.230 nan 0.000 0.437 50 E N 0.453 120.629 120.200 -0.040 0.000 2.268 50 E HA -0.133 4.218 4.350 0.002 0.000 0.195 50 E C 1.160 177.884 176.600 0.206 0.000 0.995 50 E CA 0.624 57.192 56.400 0.279 0.000 0.836 50 E CB -0.034 29.858 29.700 0.320 0.000 0.763 50 E HN 0.338 nan 8.360 nan 0.000 0.491 54 K N 1.136 121.689 120.400 0.256 0.000 2.459 54 K HA 0.255 4.576 4.320 0.002 0.000 0.193 54 K C -0.358 176.288 176.600 0.077 0.000 1.030 54 K CA 0.613 56.980 56.287 0.132 0.000 1.026 54 K CB 0.053 32.586 32.500 0.055 0.000 0.809 54 K HN 0.130 nan 8.250 nan 0.000 0.504 55 F N 1.530 121.460 119.950 -0.034 0.000 2.444 55 F HA 0.056 4.585 4.527 0.002 0.000 0.360 55 F C 1.430 177.258 175.800 0.046 0.000 1.106 55 F CA -0.891 57.058 58.000 -0.085 0.000 1.170 55 F CB 0.475 39.327 39.000 -0.246 0.000 1.113 55 F HN -0.059 nan 8.300 nan 0.000 0.521 56 N N 2.789 121.577 118.700 0.147 0.000 2.061 56 N HA -0.186 4.555 4.740 0.002 0.000 0.193 56 N C 1.833 177.446 175.510 0.173 0.000 1.030 56 N CA 1.729 54.852 53.050 0.123 0.000 0.856 56 N CB 0.110 38.629 38.487 0.054 0.000 1.023 56 N HN 0.512 nan 8.380 nan 0.000 0.424 57 R N -0.601 120.048 120.500 0.248 0.000 2.115 57 R HA -0.049 4.293 4.340 0.002 0.000 0.226 57 R C 1.960 178.380 176.300 0.201 0.000 1.100 57 R CA 0.804 57.024 56.100 0.200 0.000 0.980 57 R CB -0.409 30.000 30.300 0.182 0.000 0.875 57 R HN 0.252 nan 8.270 nan 0.000 0.445 58 L N 1.800 123.212 121.223 0.316 0.000 1.994 58 L HA -0.179 4.163 4.340 0.002 0.000 0.208 58 L C 1.998 178.974 176.870 0.178 0.000 1.071 58 L CA 1.794 56.781 54.840 0.244 0.000 0.745 58 L CB -0.898 41.356 42.059 0.325 0.000 0.892 58 L HN 0.149 nan 8.230 nan 0.000 0.431 59 N N 0.384 119.196 118.700 0.187 0.000 2.091 59 N HA -0.328 4.413 4.740 0.002 0.000 0.193 59 N C 2.185 177.756 175.510 0.101 0.000 1.021 59 N CA 2.031 55.165 53.050 0.140 0.000 0.862 59 N CB -0.246 38.319 38.487 0.131 0.000 1.018 59 N HN 0.457 nan 8.380 nan 0.000 0.429 60 R N 0.314 120.870 120.500 0.093 0.000 2.105 60 R HA -0.080 4.261 4.340 0.002 0.000 0.239 60 R C 2.387 178.721 176.300 0.057 0.000 1.135 60 R CA 1.093 57.233 56.100 0.066 0.000 0.967 60 R CB -0.071 30.264 30.300 0.058 0.000 0.861 60 R HN 0.287 nan 8.270 nan 0.000 0.442 61 L N -1.278 119.984 121.223 0.065 0.000 2.049 61 L HA 0.055 4.396 4.340 0.002 0.000 0.203 61 L C 1.170 178.073 176.870 0.056 0.000 1.074 61 L CA 1.108 55.980 54.840 0.053 0.000 0.749 61 L CB -0.014 42.075 42.059 0.050 0.000 0.907 61 L HN 0.143 nan 8.230 nan 0.000 0.439 62 T N -2.202 112.397 114.554 0.075 0.000 2.886 62 T HA 0.264 4.615 4.350 0.002 0.000 0.330 62 T C 0.048 174.815 174.700 0.113 0.000 1.488 62 T CA -0.019 62.130 62.100 0.081 0.000 1.054 62 T CB 1.503 70.417 68.868 0.077 0.000 1.348 62 T HN 0.187 nan 8.240 nan 0.000 0.489 63 T N -0.823 113.797 114.554 0.110 0.000 3.043 63 T HA 0.298 4.649 4.350 0.002 0.000 0.272 63 T C 0.083 174.883 174.700 0.166 0.000 0.990 63 T CA -0.272 61.919 62.100 0.151 0.000 0.897 63 T CB 0.145 69.074 68.868 0.101 0.000 1.111 63 T HN 0.473 nan 8.240 nan 0.000 0.529 64 D N 1.154 121.635 120.400 0.135 0.000 2.336 64 D HA 0.218 4.859 4.640 0.002 0.000 0.249 64 D C 0.594 177.055 176.300 0.268 0.000 1.213 64 D CA -0.911 53.158 54.000 0.115 0.000 0.870 64 D CB 0.104 40.941 40.800 0.062 0.000 1.076 64 D HN 0.286 nan 8.370 nan 0.000 0.483 65 F N 2.222 122.186 119.950 0.024 0.000 2.216 65 F HA -0.206 4.322 4.527 0.002 0.000 0.300 65 F C 2.078 177.886 175.800 0.014 0.000 1.085 65 F CA 0.102 58.116 58.000 0.023 0.000 1.326 65 F CB 0.097 39.109 39.000 0.020 0.000 1.027 65 F HN 0.373 nan 8.300 nan 0.000 0.497 66 N N 0.467 119.291 118.700 0.205 0.000 2.188 66 N HA -0.125 4.616 4.740 0.002 0.000 0.184 66 N C 1.938 177.494 175.510 0.078 0.000 1.018 66 N CA 1.055 54.171 53.050 0.110 0.000 0.858 66 N CB -0.504 38.024 38.487 0.069 0.000 0.989 66 N HN 0.126 nan 8.380 nan 0.000 0.426 67 V N 1.980 121.943 119.914 0.081 0.000 2.358 67 V HA -0.149 3.972 4.120 0.002 0.000 0.246 67 V C 2.320 178.443 176.094 0.049 0.000 1.047 67 V CA 1.066 63.400 62.300 0.056 0.000 1.035 67 V CB -0.389 31.466 31.823 0.053 0.000 0.658 67 V HN 0.183 nan 8.190 nan 0.000 0.452 68 I N -0.317 120.294 120.570 0.068 0.000 2.163 68 I HA -0.233 3.938 4.170 0.002 0.000 0.243 68 I C 2.404 178.528 176.117 0.012 0.000 1.085 68 I CA 1.345 62.667 61.300 0.037 0.000 1.347 68 I CB -0.521 37.498 38.000 0.033 0.000 1.044 68 I HN 0.137 nan 8.210 nan 0.000 0.408 69 V N 0.648 120.575 119.914 0.021 0.000 2.295 69 V HA -0.308 3.813 4.120 0.002 0.000 0.246 69 V C 2.533 178.630 176.094 0.005 0.000 1.049 69 V CA 2.191 64.496 62.300 0.008 0.000 1.024 69 V CB -0.642 31.192 31.823 0.019 0.000 0.648 69 V HN 0.496 nan 8.190 nan 0.000 0.447 70 E N 0.111 120.319 120.200 0.012 0.000 2.058 70 E HA -0.257 4.094 4.350 0.002 0.000 0.194 70 E C 2.243 178.839 176.600 -0.006 0.000 0.997 70 E CA 1.511 57.914 56.400 0.005 0.000 0.801 70 E CB -0.206 29.500 29.700 0.010 0.000 0.746 70 E HN 0.558 nan 8.360 nan 0.000 0.450 71 A N 1.287 124.102 122.820 -0.008 0.000 1.865 71 A HA -0.183 4.139 4.320 0.002 0.000 0.217 71 A C 2.260 179.824 177.584 -0.033 0.000 1.191 71 A CA 1.464 53.486 52.037 -0.024 0.000 0.623 71 A CB -0.849 18.137 19.000 -0.025 0.000 0.826 71 A HN 0.328 nan 8.150 nan 0.000 0.444 72 L N 0.610 121.815 121.223 -0.030 0.000 2.131 72 L HA -0.171 4.170 4.340 0.002 0.000 0.210 72 L C 2.894 179.748 176.870 -0.027 0.000 1.092 72 L CA 1.467 56.285 54.840 -0.035 0.000 0.759 72 L CB -0.521 41.514 42.059 -0.041 0.000 0.903 72 L HN 0.644 nan 8.230 nan 0.000 0.435 73 S N -0.376 115.313 115.700 -0.018 0.000 2.474 73 S HA -0.159 4.312 4.470 0.002 0.000 0.235 73 S C 1.676 176.268 174.600 -0.013 0.000 0.997 73 S CA 0.856 59.049 58.200 -0.012 0.000 0.949 73 S CB -0.130 63.066 63.200 -0.006 0.000 0.766 73 S HN 0.451 nan 8.310 nan 0.000 0.517 74 K N 1.062 121.450 120.400 -0.019 0.000 2.374 74 K HA 0.290 4.611 4.320 0.002 0.000 0.202 74 K C 0.354 176.939 176.600 -0.025 0.000 1.040 74 K CA -0.098 56.177 56.287 -0.019 0.000 1.085 74 K CB 0.649 33.138 32.500 -0.019 0.000 0.873 74 K HN 0.273 nan 8.250 nan 0.000 0.539 75 S N 1.258 116.940 115.700 -0.030 0.000 2.549 75 S HA 0.036 4.507 4.470 0.002 0.000 0.286 75 S C 0.744 175.337 174.600 -0.011 0.000 1.314 75 S CA 0.078 58.261 58.200 -0.029 0.000 1.062 75 S CB 0.644 63.825 63.200 -0.032 0.000 0.865 75 S HN 0.155 nan 8.310 nan 0.000 0.498 76 K N 3.340 123.740 120.400 0.000 0.000 2.404 76 K HA 0.230 4.551 4.320 0.002 0.000 0.194 76 K C 1.824 178.435 176.600 0.019 0.000 1.023 76 K CA 0.577 56.870 56.287 0.011 0.000 1.094 76 K CB 0.014 32.524 32.500 0.018 0.000 0.841 76 K HN 0.652 nan 8.250 nan 0.000 0.523 77 A N 1.307 124.141 122.820 0.024 0.000 2.066 77 A HA -0.126 4.195 4.320 0.002 0.000 0.218 77 A C 0.299 177.891 177.584 0.013 0.000 1.157 77 A CA 0.743 52.800 52.037 0.032 0.000 0.670 77 A CB -0.231 18.799 19.000 0.050 0.000 0.804 77 A HN 0.438 nan 8.150 nan 0.000 0.453 78 E N -1.860 118.339 120.200 -0.002 0.000 2.328 78 E HA -0.228 4.124 4.350 0.002 0.000 0.233 78 E C -0.188 176.395 176.600 -0.028 0.000 1.219 78 E CA 0.417 56.808 56.400 -0.015 0.000 0.717 78 E CB -1.721 27.973 29.700 -0.010 0.000 1.210 78 E HN 0.562 nan 8.360 nan 0.000 0.381 82 I N 1.636 122.318 120.570 0.187 0.000 2.441 82 I HA 0.246 4.417 4.170 0.002 0.000 0.295 82 I C 0.483 176.672 176.117 0.121 0.000 0.994 82 I CA -0.546 60.860 61.300 0.176 0.000 1.144 82 I CB 1.810 39.837 38.000 0.046 0.000 1.314 82 I HN 0.496 nan 8.210 nan 0.000 0.445 83 S N 3.266 118.869 115.700 -0.162 0.000 2.584 83 S HA 0.125 4.597 4.470 0.002 0.000 0.270 83 S C 0.897 175.340 174.600 -0.261 0.000 1.346 83 S CA -0.413 57.445 58.200 -0.570 0.000 1.018 83 S CB 0.817 63.469 63.200 -0.913 0.000 0.899 83 S HN 0.709 nan 8.310 nan 0.000 0.542 84 E N 1.219 121.271 120.200 -0.246 0.000 2.086 84 E HA -0.243 4.109 4.350 0.002 0.000 0.200 84 E C 1.274 177.801 176.600 -0.121 0.000 1.012 84 E CA 1.777 58.093 56.400 -0.139 0.000 0.812 84 E CB -0.293 29.334 29.700 -0.122 0.000 0.743 84 E HN 0.949 nan 8.360 nan 0.000 0.453 85 D N -0.113 120.194 120.400 -0.154 0.000 2.340 85 D HA -0.071 4.571 4.640 0.002 0.000 0.220 85 D C 0.005 176.254 176.300 -0.085 0.000 1.039 85 D CA 0.247 54.183 54.000 -0.106 0.000 0.866 85 D CB -0.067 40.669 40.800 -0.107 0.000 0.913 85 D HN 0.077 nan 8.370 nan 0.000 0.523 86 K N -1.432 118.904 120.400 -0.106 0.000 3.341 86 K HA -0.191 4.130 4.320 0.002 0.000 0.305 86 K C 0.857 177.419 176.600 -0.064 0.000 1.270 86 K CA 1.278 57.523 56.287 -0.070 0.000 0.897 86 K CB -2.747 29.739 32.500 -0.024 0.000 1.264 86 K HN 0.490 nan 8.250 nan 0.000 0.468 87 T N -1.404 113.091 114.554 -0.098 0.000 3.060 87 T HA 0.067 4.418 4.350 0.002 0.000 0.249 87 T C 0.410 175.032 174.700 -0.130 0.000 1.079 87 T CA 0.342 62.391 62.100 -0.085 0.000 1.013 87 T CB 0.043 68.885 68.868 -0.043 0.000 0.975 87 T HN 0.442 nan 8.240 nan 0.000 0.518 88 K N 0.951 121.277 120.400 -0.123 0.000 2.533 88 K HA 0.705 5.026 4.320 0.002 0.000 0.272 88 K C -1.357 175.325 176.600 0.137 0.000 0.985 88 K CA -1.306 54.969 56.287 -0.020 0.000 0.876 88 K CB 1.969 34.470 32.500 0.001 0.000 1.452 88 K HN 0.327 nan 8.250 nan 0.000 0.439 89 I N -2.127 118.595 120.570 0.252 0.000 2.969 89 I HA 0.688 4.859 4.170 0.002 0.000 0.307 89 I C -1.158 174.984 176.117 0.042 0.000 1.149 89 I CA -1.207 60.214 61.300 0.202 0.000 1.008 89 I CB 2.528 40.497 38.000 -0.053 0.000 1.232 89 I HN 0.904 nan 8.210 nan 0.000 0.435 90 R N 2.538 122.847 120.500 -0.318 0.000 2.710 90 R HA 0.539 4.880 4.340 0.002 0.000 0.270 90 R C -1.333 174.601 176.300 -0.609 0.000 1.021 90 R CA -1.073 54.676 56.100 -0.586 0.000 0.889 90 R CB 1.598 31.356 30.300 -0.904 0.000 1.243 90 R HN 0.831 nan 8.270 nan 0.000 0.464 91 R N 1.382 121.580 120.500 -0.502 0.000 2.442 91 R HA 0.099 4.440 4.340 0.002 0.000 0.291 91 R C -0.313 175.824 176.300 -0.272 0.000 1.069 91 R CA 0.010 55.925 56.100 -0.309 0.000 1.022 91 R CB 0.969 31.220 30.300 -0.081 0.000 0.976 91 R HN 0.684 nan 8.270 nan 0.000 0.443 92 S N 4.593 120.165 115.700 -0.214 0.000 2.560 92 S HA 0.109 4.580 4.470 0.002 0.000 0.284 92 S C -1.383 173.127 174.600 -0.151 0.000 1.327 92 S CA -1.362 56.727 58.200 -0.186 0.000 1.055 92 S CB 0.906 64.031 63.200 -0.125 0.000 0.868 92 S HN 0.658 nan 8.310 nan 0.000 0.506 93 P HA -0.015 nan 4.420 nan 0.000 0.230 93 P C 1.030 178.283 177.300 -0.080 0.000 1.158 93 P CA 0.646 63.678 63.100 -0.113 0.000 0.769 93 P CB -0.282 31.353 31.700 -0.108 0.000 0.807 94 S N -1.419 114.238 115.700 -0.071 0.000 2.561 94 S HA 0.052 4.523 4.470 0.002 0.000 0.225 94 S C 0.977 175.547 174.600 -0.049 0.000 0.977 94 S CA 0.297 58.466 58.200 -0.052 0.000 0.926 94 S CB -0.473 62.703 63.200 -0.041 0.000 0.769 94 S HN -0.066 nan 8.310 nan 0.000 0.533 95 K N 3.078 123.442 120.400 -0.060 0.000 2.606 95 K HA 0.423 4.744 4.320 0.002 0.000 0.196 95 K C -2.907 173.655 176.600 -0.062 0.000 1.048 95 K CA -2.179 54.076 56.287 -0.053 0.000 1.017 95 K CB 1.021 33.492 32.500 -0.049 0.000 1.413 95 K HN 0.323 nan 8.250 nan 0.000 0.568 96 P HA 0.167 nan 4.420 nan 0.000 0.274 96 P C 0.142 177.387 177.300 -0.093 0.000 1.237 96 P CA -0.525 62.529 63.100 -0.077 0.000 0.793 96 P CB 1.121 32.777 31.700 -0.073 0.000 0.977 97 L N 2.815 123.973 121.223 -0.108 0.000 2.461 97 L HA 0.191 4.532 4.340 0.002 0.000 0.272 97 L C -1.482 175.265 176.870 -0.205 0.000 1.197 97 L CA -1.638 53.112 54.840 -0.150 0.000 0.836 97 L CB -0.575 41.396 42.059 -0.146 0.000 1.105 97 L HN 0.335 nan 8.230 nan 0.000 0.477 98 P HA -0.009 nan 4.420 nan 0.000 0.266 98 P C -0.713 176.338 177.300 -0.414 0.000 1.195 98 P CA -0.254 62.583 63.100 -0.439 0.000 0.768 98 P CB 0.467 31.638 31.700 -0.880 0.000 0.838 99 E N 2.010 122.032 120.200 -0.296 0.000 2.324 99 E HA 0.098 4.449 4.350 0.002 0.000 0.271 99 E C -0.607 175.846 176.600 -0.244 0.000 1.028 99 E CA -0.166 56.107 56.400 -0.212 0.000 0.890 99 E CB 0.139 29.768 29.700 -0.117 0.000 1.004 99 E HN 0.100 nan 8.360 nan 0.000 0.431 100 V N 6.764 126.578 119.914 -0.167 0.000 2.149 100 V HA 0.104 4.225 4.120 0.002 0.000 0.245 100 V C 0.492 176.613 176.094 0.044 0.000 1.349 100 V CA 0.382 62.655 62.300 -0.044 0.000 1.289 100 V CB -1.019 30.800 31.823 -0.007 0.000 1.401 100 V HN 0.823 nan 8.190 nan 0.000 0.501 101 T N -1.217 113.385 114.554 0.081 0.000 2.884 101 T HA 0.280 4.631 4.350 0.002 0.000 0.277 101 T C 0.919 175.678 174.700 0.097 0.000 0.976 101 T CA -0.708 61.434 62.100 0.072 0.000 0.956 101 T CB 1.388 70.291 68.868 0.058 0.000 1.113 101 T HN 0.332 nan 8.240 nan 0.000 0.554 102 D N 0.255 120.692 120.400 0.060 0.000 2.117 102 D HA -0.107 4.534 4.640 0.002 0.000 0.197 102 D C 2.036 178.367 176.300 0.052 0.000 0.987 102 D CA 1.054 55.083 54.000 0.048 0.000 0.829 102 D CB -0.072 40.746 40.800 0.030 0.000 0.961 102 D HN 0.562 nan 8.370 nan 0.000 0.460 103 E N 0.291 120.527 120.200 0.061 0.000 2.058 103 E HA -0.196 4.155 4.350 0.002 0.000 0.194 103 E C 2.104 178.754 176.600 0.083 0.000 0.997 103 E CA 0.646 57.083 56.400 0.062 0.000 0.801 103 E CB -0.637 29.100 29.700 0.061 0.000 0.746 103 E HN 0.449 nan 8.360 nan 0.000 0.450 104 Y N 2.075 122.378 120.300 0.005 0.000 2.097 104 Y HA -0.240 4.311 4.550 0.002 0.000 0.282 104 Y C 2.169 178.080 175.900 0.017 0.000 1.152 104 Y CA 2.054 60.157 58.100 0.006 0.000 1.136 104 Y CB -0.124 38.328 38.460 -0.013 0.000 0.975 104 Y HN -0.073 nan 8.280 nan 0.000 0.498 105 K N 0.144 120.521 120.400 -0.038 0.000 2.063 105 K HA -0.223 4.098 4.320 0.002 0.000 0.208 105 K C 1.829 178.363 176.600 -0.110 0.000 1.048 105 K CA 1.958 58.180 56.287 -0.109 0.000 0.928 105 K CB -0.438 32.067 32.500 0.008 0.000 0.713 105 K HN 0.547 nan 8.250 nan 0.000 0.442 106 N N 0.839 119.505 118.700 -0.057 0.000 2.166 106 N HA -0.173 4.568 4.740 0.002 0.000 0.186 106 N C 1.708 177.185 175.510 -0.054 0.000 1.019 106 N CA 0.894 53.920 53.050 -0.041 0.000 0.856 106 N CB -0.037 38.441 38.487 -0.015 0.000 0.993 106 N HN 0.215 nan 8.380 nan 0.000 0.426 107 D N 0.861 121.212 120.400 -0.081 0.000 2.097 107 D HA -0.112 4.529 4.640 0.002 0.000 0.195 107 D C 1.924 178.180 176.300 -0.074 0.000 0.989 107 D CA 0.935 54.896 54.000 -0.064 0.000 0.827 107 D CB 0.147 40.914 40.800 -0.055 0.000 0.966 107 D HN -0.001 nan 8.370 nan 0.000 0.456 108 V N 1.511 121.312 119.914 -0.187 0.000 2.295 108 V HA -0.225 3.896 4.120 0.002 0.000 0.246 108 V C 2.678 178.773 176.094 0.002 0.000 1.049 108 V CA 1.865 64.105 62.300 -0.100 0.000 1.024 108 V CB -0.608 31.092 31.823 -0.206 0.000 0.648 108 V HN 0.242 nan 8.190 nan 0.000 0.447 109 K N 0.345 120.733 120.400 -0.019 0.000 2.103 109 K HA -0.225 4.096 4.320 0.002 0.000 0.207 109 K C 1.809 178.463 176.600 0.091 0.000 1.048 109 K CA 1.839 58.141 56.287 0.024 0.000 0.930 109 K CB -0.239 32.255 32.500 -0.009 0.000 0.716 109 K HN 0.435 nan 8.250 nan 0.000 0.444 110 N N 1.226 119.962 118.700 0.061 0.000 2.520 110 N HA -0.117 4.624 4.740 0.002 0.000 0.185 110 N C 0.753 176.392 175.510 0.216 0.000 1.068 110 N CA 0.886 53.977 53.050 0.069 0.000 0.911 110 N CB 0.052 38.536 38.487 -0.006 0.000 0.961 110 N HN 0.447 nan 8.380 nan 0.000 0.446 111 R N -1.095 119.545 120.500 0.233 0.000 2.613 111 R HA 0.353 4.694 4.340 0.002 0.000 0.361 111 R C -0.334 176.158 176.300 0.320 0.000 1.072 111 R CA -0.313 55.975 56.100 0.313 0.000 1.089 111 R CB 0.116 30.558 30.300 0.236 0.000 1.343 111 R HN -0.180 nan 8.270 nan 0.000 0.571 112 S N 0.791 116.666 115.700 0.291 0.000 2.509 112 S HA 0.556 5.027 4.470 0.002 0.000 0.297 112 S C -0.505 174.252 174.600 0.261 0.000 1.118 112 S CA -0.555 57.779 58.200 0.224 0.000 1.074 112 S CB 2.387 65.659 63.200 0.119 0.000 1.038 112 S HN 0.068 nan 8.310 nan 0.000 0.498 113 V N 3.107 123.170 119.914 0.249 0.000 2.709 113 V HA 0.402 4.523 4.120 0.002 0.000 0.308 113 V C -1.299 175.003 176.094 0.347 0.000 1.062 113 V CA -0.869 61.572 62.300 0.234 0.000 0.901 113 V CB 1.732 33.705 31.823 0.251 0.000 1.003 113 V HN 0.878 nan 8.190 nan 0.000 0.425 114 Y N 5.295 125.717 120.300 0.204 0.000 2.330 114 Y HA 0.802 5.353 4.550 0.002 0.000 0.336 114 Y C -0.626 175.290 175.900 0.028 0.000 1.036 114 Y CA -0.709 57.443 58.100 0.086 0.000 1.125 114 Y CB 1.294 39.740 38.460 -0.024 0.000 1.194 114 Y HN 0.548 nan 8.280 nan 0.000 0.469 115 I N 6.649 126.881 120.570 -0.563 0.000 2.534 115 I HA 0.378 4.549 4.170 0.002 0.000 0.288 115 I C -1.086 174.619 176.117 -0.686 0.000 1.077 115 I CA -0.848 60.200 61.300 -0.419 0.000 1.051 115 I CB 2.049 40.049 38.000 0.001 0.000 1.234 115 I HN 0.532 nan 8.210 nan 0.000 0.425 116 K N 4.147 124.160 120.400 -0.644 0.000 2.324 116 K HA 0.758 5.079 4.320 0.002 0.000 0.253 116 K C 0.357 176.691 176.600 -0.443 0.000 0.932 116 K CA -0.308 55.668 56.287 -0.519 0.000 0.799 116 K CB 1.798 34.072 32.500 -0.376 0.000 1.154 116 K HN 0.848 nan 8.250 nan 0.000 0.425 117 G N 3.082 111.621 108.800 -0.435 0.000 2.370 117 G HA2 -0.105 3.856 3.960 0.002 0.000 0.174 117 G HA3 -0.105 3.856 3.960 0.002 0.000 0.174 117 G C -0.522 174.085 174.900 -0.489 0.000 1.002 117 G CA -0.702 44.146 45.100 -0.421 0.000 0.730 117 G HN 0.467 nan 8.290 nan 0.000 0.497 118 F N 2.687 122.414 119.950 -0.371 0.000 2.459 118 F HA 0.449 4.977 4.527 0.002 0.000 0.346 118 F C -0.847 174.770 175.800 -0.305 0.000 1.128 118 F CA -1.619 56.116 58.000 -0.443 0.000 1.268 118 F CB 0.445 39.193 39.000 -0.421 0.000 1.161 118 F HN -0.104 nan 8.300 nan 0.000 0.583 119 P HA 0.031 nan 4.420 nan 0.000 0.272 119 P C 0.482 177.804 177.300 0.037 0.000 1.223 119 P CA -0.181 62.921 63.100 0.003 0.000 0.784 119 P CB 0.605 32.349 31.700 0.073 0.000 0.923 120 T N -2.717 111.835 114.554 -0.003 0.000 3.072 120 T HA -0.116 4.235 4.350 0.002 0.000 0.266 120 T C 0.782 175.597 174.700 0.191 0.000 1.127 120 T CA 0.993 63.115 62.100 0.036 0.000 1.107 120 T CB -0.701 68.145 68.868 -0.036 0.000 0.910 120 T HN 0.476 nan 8.240 nan 0.000 0.513 121 D N 0.990 121.468 120.400 0.131 0.000 2.363 121 D HA 0.337 4.978 4.640 0.002 0.000 0.214 121 D C 0.605 176.949 176.300 0.073 0.000 1.093 121 D CA -0.412 53.646 54.000 0.096 0.000 0.837 121 D CB -0.339 40.498 40.800 0.062 0.000 0.948 121 D HN 0.516 nan 8.370 nan 0.000 0.507 122 A N 1.012 123.889 122.820 0.095 0.000 2.477 122 A HA 0.471 4.793 4.320 0.002 0.000 0.246 122 A C 0.851 178.330 177.584 -0.174 0.000 1.078 122 A CA 0.031 52.058 52.037 -0.017 0.000 0.770 122 A CB 0.039 18.988 19.000 -0.084 0.000 1.011 122 A HN 0.338 nan 8.150 nan 0.000 0.494 123 T N 0.341 114.796 114.554 -0.164 0.000 2.912 123 T HA 0.405 4.756 4.350 0.002 0.000 0.280 123 T C 1.054 175.584 174.700 -0.282 0.000 0.989 123 T CA -0.381 61.591 62.100 -0.214 0.000 0.995 123 T CB 0.733 69.534 68.868 -0.112 0.000 1.077 123 T HN 0.601 nan 8.240 nan 0.000 0.531 124 L N 0.798 121.851 121.223 -0.283 0.000 2.079 124 L HA -0.076 4.265 4.340 0.002 0.000 0.210 124 L C 2.092 178.848 176.870 -0.189 0.000 1.081 124 L CA 1.969 56.645 54.840 -0.273 0.000 0.752 124 L CB -1.071 40.847 42.059 -0.234 0.000 0.896 124 L HN 0.758 nan 8.230 nan 0.000 0.433 125 D N -0.456 119.867 120.400 -0.128 0.000 2.123 125 D HA -0.206 4.435 4.640 0.002 0.000 0.196 125 D C 1.616 177.895 176.300 -0.035 0.000 0.992 125 D CA 1.639 55.596 54.000 -0.071 0.000 0.833 125 D CB -0.124 40.650 40.800 -0.043 0.000 0.954 125 D HN 0.473 nan 8.370 nan 0.000 0.455 126 D N 0.718 121.098 120.400 -0.033 0.000 2.117 126 D HA -0.078 4.563 4.640 0.002 0.000 0.197 126 D C 2.360 178.718 176.300 0.096 0.000 0.987 126 D CA 0.462 54.501 54.000 0.066 0.000 0.829 126 D CB -0.192 40.664 40.800 0.093 0.000 0.961 126 D HN 0.302 nan 8.370 nan 0.000 0.460 127 I N 0.797 121.309 120.570 -0.096 0.000 2.252 127 I HA -0.210 3.961 4.170 0.002 0.000 0.245 127 I C 2.327 178.449 176.117 0.010 0.000 1.102 127 I CA 0.916 62.121 61.300 -0.157 0.000 1.385 127 I CB -0.090 37.612 38.000 -0.497 0.000 1.064 127 I HN -0.102 nan 8.210 nan 0.000 0.414 128 K N 0.812 121.177 120.400 -0.057 0.000 2.032 128 K HA -0.200 4.121 4.320 0.002 0.000 0.209 128 K C 2.022 178.639 176.600 0.029 0.000 1.048 128 K CA 1.525 57.784 56.287 -0.047 0.000 0.927 128 K CB -0.159 32.286 32.500 -0.092 0.000 0.712 128 K HN 0.358 nan 8.250 nan 0.000 0.441 129 E N -0.297 119.945 120.200 0.070 0.000 2.118 129 E HA -0.233 4.118 4.350 0.002 0.000 0.195 129 E C 1.811 178.506 176.600 0.158 0.000 0.992 129 E CA 1.148 57.604 56.400 0.093 0.000 0.804 129 E CB -0.178 29.582 29.700 0.100 0.000 0.741 129 E HN 0.444 nan 8.360 nan 0.000 0.458 130 W N 1.397 122.752 121.300 0.092 0.000 2.388 130 W HA -0.090 4.571 4.660 0.002 0.000 0.294 130 W C 1.738 178.329 176.519 0.121 0.000 1.212 130 W CA 1.012 58.453 57.345 0.160 0.000 1.271 130 W CB -0.044 29.633 29.460 0.361 0.000 1.126 130 W HN -0.056 nan 8.180 nan 0.000 0.535 131 L N 0.518 121.846 121.223 0.174 0.000 2.554 131 L HA -0.041 4.300 4.340 0.002 0.000 0.226 131 L C 2.135 178.947 176.870 -0.097 0.000 1.137 131 L CA 0.594 55.427 54.840 -0.010 0.000 0.863 131 L CB -0.648 41.410 42.059 -0.001 0.000 0.985 131 L HN 0.008 nan 8.230 nan 0.000 0.451 132 E N 0.538 120.694 120.200 -0.074 0.000 2.113 132 E HA -0.267 4.084 4.350 0.002 0.000 0.210 132 E C 0.468 177.024 176.600 -0.073 0.000 1.040 132 E CA 1.575 57.934 56.400 -0.068 0.000 0.847 132 E CB 0.025 29.698 29.700 -0.046 0.000 0.755 132 E HN 0.467 nan 8.360 nan 0.000 0.459 133 D N -0.588 119.754 120.400 -0.097 0.000 2.894 133 D HA 0.063 4.704 4.640 0.002 0.000 0.273 133 D C 0.198 176.463 176.300 -0.059 0.000 1.328 133 D CA 0.043 54.001 54.000 -0.069 0.000 0.845 133 D CB 0.566 41.327 40.800 -0.065 0.000 1.072 133 D HN 0.006 nan 8.370 nan 0.000 0.484 134 K N 0.251 120.624 120.400 -0.044 0.000 2.373 134 K HA 0.318 4.639 4.320 0.002 0.000 0.202 134 K C 0.925 177.604 176.600 0.133 0.000 1.025 134 K CA -0.178 56.139 56.287 0.050 0.000 1.115 134 K CB 2.027 34.551 32.500 0.039 0.000 0.858 134 K HN 0.255 nan 8.250 nan 0.000 0.525 135 G N 1.754 110.606 108.800 0.087 0.000 2.539 135 G HA2 -0.192 3.769 3.960 0.002 0.000 0.686 135 G HA3 -0.192 3.769 3.960 0.002 0.000 0.686 135 G C -1.206 173.757 174.900 0.105 0.000 1.258 135 G CA -0.946 44.236 45.100 0.136 0.000 0.846 135 G HN 0.163 nan 8.290 nan 0.000 0.647 136 Q N -0.350 119.502 119.800 0.088 0.000 2.289 136 Q HA 0.454 4.795 4.340 0.002 0.000 0.273 136 Q C -0.148 175.813 176.000 -0.064 0.000 1.029 136 Q CA -0.215 55.588 55.803 0.001 0.000 0.896 136 Q CB 0.803 29.550 28.738 0.016 0.000 1.182 136 Q HN 0.617 nan 8.270 nan 0.000 0.385 137 V N 6.573 126.360 119.914 -0.210 0.000 2.459 137 V HA 0.163 4.284 4.120 0.002 0.000 0.295 137 V C 0.761 176.694 176.094 -0.269 0.000 1.029 137 V CA -0.384 61.688 62.300 -0.379 0.000 0.874 137 V CB 1.690 33.223 31.823 -0.483 0.000 0.985 137 V HN 0.872 nan 8.190 nan 0.000 0.438 138 L N 2.791 123.837 121.223 -0.295 0.000 2.463 138 L HA 0.364 4.705 4.340 0.002 0.000 0.219 138 L C 0.547 177.258 176.870 -0.264 0.000 1.088 138 L CA 0.508 55.212 54.840 -0.227 0.000 0.849 138 L CB 0.084 42.023 42.059 -0.200 0.000 1.012 138 L HN 0.683 nan 8.230 nan 0.000 0.468 139 N N -0.317 118.149 118.700 -0.390 0.000 2.446 139 N HA 0.461 5.202 4.740 0.002 0.000 0.272 139 N C -1.600 173.753 175.510 -0.262 0.000 1.127 139 N CA -0.363 52.530 53.050 -0.262 0.000 0.896 139 N CB 1.904 40.160 38.487 -0.386 0.000 1.658 139 N HN -0.050 nan 8.380 nan 0.000 0.483 140 I N 2.004 122.448 120.570 -0.211 0.000 2.411 140 I HA 0.345 4.516 4.170 0.002 0.000 0.284 140 I C 0.018 176.070 176.117 -0.109 0.000 1.012 140 I CA -0.494 60.688 61.300 -0.197 0.000 1.119 140 I CB 1.743 39.586 38.000 -0.262 0.000 1.261 140 I HN 0.456 nan 8.210 nan 0.000 0.448 144 R N 0.359 120.935 120.500 0.126 0.000 2.771 144 R HA 0.410 4.751 4.340 0.002 0.000 0.274 144 R C -0.285 176.071 176.300 0.093 0.000 0.987 144 R CA -0.944 55.229 56.100 0.121 0.000 0.908 144 R CB 2.397 32.767 30.300 0.116 0.000 1.213 144 R HN 0.774 nan 8.270 nan 0.000 0.468 145 T N -1.134 113.474 114.554 0.089 0.000 2.748 145 T HA 0.110 4.461 4.350 0.002 0.000 0.304 145 T C 1.620 176.380 174.700 0.099 0.000 1.041 145 T CA -0.485 61.673 62.100 0.097 0.000 1.033 145 T CB 0.483 69.418 68.868 0.111 0.000 0.995 145 T HN 0.486 nan 8.240 nan 0.000 0.536 146 L N 0.332 121.615 121.223 0.101 0.000 2.187 146 L HA -0.105 4.237 4.340 0.002 0.000 0.213 146 L C 2.351 179.182 176.870 -0.064 0.000 1.100 146 L CA 1.331 56.184 54.840 0.021 0.000 0.765 146 L CB -0.645 41.413 42.059 -0.002 0.000 0.904 146 L HN 0.773 nan 8.230 nan 0.000 0.437 147 H N 0.330 119.415 119.070 0.025 0.000 2.524 147 H HA 0.078 4.635 4.556 0.002 0.000 0.280 147 H C 0.372 175.714 175.328 0.024 0.000 1.018 147 H CA 0.032 56.093 56.048 0.021 0.000 1.165 147 H CB 0.323 30.095 29.762 0.017 0.000 1.411 147 H HN 0.245 nan 8.280 nan 0.000 0.569 148 K N -0.746 119.717 120.400 0.105 0.000 3.339 148 K HA -0.140 4.181 4.320 0.002 0.000 0.299 148 K C 0.101 176.755 176.600 0.091 0.000 1.270 148 K CA 0.349 56.682 56.287 0.078 0.000 0.875 148 K CB -1.368 31.160 32.500 0.047 0.000 1.298 148 K HN 0.294 nan 8.250 nan 0.000 0.485 149 A N 0.871 123.755 122.820 0.107 0.000 2.327 149 A HA 0.520 4.841 4.320 0.002 0.000 0.283 149 A C -0.175 177.498 177.584 0.147 0.000 1.127 149 A CA -0.415 51.686 52.037 0.106 0.000 0.810 149 A CB 0.244 19.287 19.000 0.072 0.000 1.066 149 A HN 0.255 nan 8.150 nan 0.000 0.492 150 F N 1.605 121.541 119.950 -0.023 0.000 2.467 150 F HA 0.295 4.823 4.527 0.002 0.000 0.362 150 F C 1.020 176.795 175.800 -0.042 0.000 1.090 150 F CA -0.412 57.560 58.000 -0.046 0.000 1.202 150 F CB 0.895 39.850 39.000 -0.074 0.000 1.113 150 F HN 0.704 nan 8.300 nan 0.000 0.541 151 K N 3.647 123.801 120.400 -0.411 0.000 2.365 151 K HA 0.202 4.523 4.320 0.002 0.000 0.197 151 K C 1.307 177.478 176.600 -0.716 0.000 1.042 151 K CA 0.681 56.710 56.287 -0.429 0.000 0.987 151 K CB -0.052 32.322 32.500 -0.210 0.000 0.779 151 K HN 1.020 nan 8.250 nan 0.000 0.484 152 G N 1.497 109.350 108.800 -1.579 0.000 2.175 152 G HA2 -0.259 3.702 3.960 0.002 0.000 0.244 152 G HA3 -0.259 3.702 3.960 0.002 0.000 0.244 152 G C 0.028 174.603 174.900 -0.540 0.000 0.982 152 G CA 0.350 44.782 45.100 -1.114 0.000 0.641 152 G HN 0.389 nan 8.290 nan 0.000 0.527 153 S N -0.324 115.085 115.700 -0.486 0.000 2.566 153 S HA 0.880 5.351 4.470 0.002 0.000 0.298 153 S C -0.254 174.227 174.600 -0.198 0.000 1.083 153 S CA -0.304 57.709 58.200 -0.312 0.000 0.978 153 S CB 2.833 65.779 63.200 -0.423 0.000 1.073 153 S HN 1.611 nan 8.310 nan 0.000 0.491 154 I N -1.932 118.451 120.570 -0.312 0.000 2.969 154 I HA 0.760 4.931 4.170 0.002 0.000 0.307 154 I C -1.755 174.113 176.117 -0.414 0.000 1.149 154 I CA -1.576 59.559 61.300 -0.275 0.000 1.008 154 I CB 1.795 39.707 38.000 -0.146 0.000 1.232 154 I HN 0.618 nan 8.210 nan 0.000 0.435 155 F N 2.938 122.889 119.950 0.003 0.000 2.480 155 F HA 0.741 5.269 4.527 0.002 0.000 0.329 155 F C -0.183 175.576 175.800 -0.067 0.000 1.091 155 F CA -1.087 56.920 58.000 0.012 0.000 0.972 155 F CB 2.166 41.196 39.000 0.050 0.000 1.150 155 F HN 0.125 nan 8.300 nan 0.000 0.467 156 V N 3.333 123.304 119.914 0.096 0.000 2.656 156 V HA 0.462 4.583 4.120 0.002 0.000 0.307 156 V C -0.698 175.281 176.094 -0.192 0.000 1.051 156 V CA -0.886 61.320 62.300 -0.156 0.000 0.893 156 V CB 2.087 33.720 31.823 -0.316 0.000 0.999 156 V HN 0.491 nan 8.190 nan 0.000 0.426 157 V N 4.830 124.543 119.914 -0.335 0.000 2.370 157 V HA 0.495 4.616 4.120 0.002 0.000 0.283 157 V C -0.364 175.504 176.094 -0.376 0.000 1.023 157 V CA -0.441 61.682 62.300 -0.296 0.000 0.857 157 V CB 1.119 32.669 31.823 -0.456 0.000 0.985 157 V HN 0.623 nan 8.190 nan 0.000 0.443 158 F N 3.113 122.999 119.950 -0.105 0.000 2.370 158 F HA 0.287 4.815 4.527 0.002 0.000 0.324 158 F C 1.711 177.496 175.800 -0.026 0.000 1.116 158 F CA -0.412 57.542 58.000 -0.077 0.000 1.123 158 F CB 0.856 39.828 39.000 -0.048 0.000 1.238 158 F HN 0.699 nan 8.300 nan 0.000 0.536 159 D N -0.561 119.952 120.400 0.188 0.000 2.178 159 D HA -0.086 4.555 4.640 0.002 0.000 0.202 159 D C 0.312 176.698 176.300 0.142 0.000 0.974 159 D CA 1.150 55.230 54.000 0.133 0.000 0.841 159 D CB -0.187 40.672 40.800 0.098 0.000 0.953 159 D HN 0.339 nan 8.370 nan 0.000 0.478 160 S N -1.405 114.389 115.700 0.158 0.000 2.618 160 S HA 0.464 4.936 4.470 0.002 0.000 0.277 160 S C 1.086 175.756 174.600 0.118 0.000 1.138 160 S CA -0.874 57.397 58.200 0.118 0.000 0.844 160 S CB 1.031 64.282 63.200 0.085 0.000 1.127 160 S HN 0.019 nan 8.310 nan 0.000 0.474 161 I N 0.513 121.143 120.570 0.100 0.000 2.286 161 I HA -0.128 4.043 4.170 0.002 0.000 0.248 161 I C 2.306 178.470 176.117 0.078 0.000 1.115 161 I CA 1.271 62.635 61.300 0.106 0.000 1.392 161 I CB -0.702 37.343 38.000 0.075 0.000 1.065 161 I HN 0.606 nan 8.210 nan 0.000 0.418 162 E N 1.553 121.784 120.200 0.051 0.000 2.049 162 E HA -0.182 4.169 4.350 0.002 0.000 0.198 162 E C 2.403 179.001 176.600 -0.003 0.000 1.007 162 E CA 1.991 58.409 56.400 0.031 0.000 0.809 162 E CB -0.434 29.284 29.700 0.029 0.000 0.749 162 E HN 0.418 nan 8.360 nan 0.000 0.450 163 S N 0.570 116.256 115.700 -0.023 0.000 2.368 163 S HA -0.142 4.329 4.470 0.002 0.000 0.225 163 S C 2.107 176.467 174.600 -0.400 0.000 1.030 163 S CA 0.967 59.100 58.200 -0.113 0.000 0.999 163 S CB -0.443 62.758 63.200 0.001 0.000 0.844 163 S HN 0.408 nan 8.310 nan 0.000 0.459 164 A N 2.215 124.782 122.820 -0.421 0.000 1.877 164 A HA -0.133 4.188 4.320 0.002 0.000 0.216 164 A C 2.121 179.563 177.584 -0.237 0.000 1.186 164 A CA 1.475 53.139 52.037 -0.620 0.000 0.620 164 A CB -0.471 18.473 19.000 -0.094 0.000 0.822 164 A HN 0.431 nan 8.150 nan 0.000 0.443 165 K N -0.446 119.999 120.400 0.075 0.000 2.057 165 K HA -0.146 4.175 4.320 0.002 0.000 0.207 165 K C 2.222 178.846 176.600 0.039 0.000 1.049 165 K CA 1.443 57.840 56.287 0.183 0.000 0.931 165 K CB -0.187 32.418 32.500 0.175 0.000 0.714 165 K HN 0.416 nan 8.250 nan 0.000 0.440 166 K N 0.424 120.816 120.400 -0.014 0.000 2.063 166 K HA -0.191 4.130 4.320 0.002 0.000 0.208 166 K C 2.091 178.677 176.600 -0.024 0.000 1.048 166 K CA 1.414 57.691 56.287 -0.017 0.000 0.928 166 K CB -0.179 32.311 32.500 -0.017 0.000 0.713 166 K HN 0.039 nan 8.250 nan 0.000 0.442 167 F N 1.156 120.966 119.950 -0.234 0.000 2.075 167 F HA -0.201 4.327 4.527 0.001 0.000 0.297 167 F C 1.927 177.649 175.800 -0.130 0.000 1.113 167 F CA 1.271 59.148 58.000 -0.205 0.000 1.218 167 F CB -0.429 38.352 39.000 -0.364 0.000 0.984 167 F HN -0.237 nan 8.300 nan 0.000 0.472 168 V N 0.498 120.293 119.914 -0.199 0.000 2.407 168 V HA -0.279 3.842 4.120 0.002 0.000 0.248 168 V C 1.866 177.870 176.094 -0.151 0.000 1.055 168 V CA 2.233 64.392 62.300 -0.235 0.000 1.049 168 V CB -0.782 30.892 31.823 -0.247 0.000 0.662 168 V HN 0.360 nan 8.190 nan 0.000 0.455 169 E N -0.325 119.828 120.200 -0.077 0.000 2.502 169 E HA -0.003 4.348 4.350 0.002 0.000 0.194 169 E C 0.333 176.889 176.600 -0.072 0.000 1.062 169 E CA 0.092 56.467 56.400 -0.041 0.000 0.867 169 E CB -0.024 29.679 29.700 0.006 0.000 0.888 169 E HN 0.521 nan 8.360 nan 0.000 0.510 170 T N 2.747 117.220 114.554 -0.135 0.000 2.729 170 T HA 0.092 4.443 4.350 0.002 0.000 0.296 170 T C -1.590 173.035 174.700 -0.126 0.000 0.928 170 T CA -1.332 60.694 62.100 -0.123 0.000 1.045 170 T CB 1.315 70.096 68.868 -0.145 0.000 0.902 170 T HN 0.048 nan 8.240 nan 0.000 0.500 171 P HA 0.124 nan 4.420 nan 0.000 0.226 171 P C 1.267 178.539 177.300 -0.046 0.000 1.161 171 P CA 0.313 63.379 63.100 -0.057 0.000 0.804 171 P CB 0.161 31.841 31.700 -0.033 0.000 0.829 172 G N 0.235 109.013 108.800 -0.037 0.000 3.383 172 G HA2 0.028 3.989 3.960 0.002 0.000 0.251 172 G HA3 0.028 3.989 3.960 0.002 0.000 0.251 172 G C 0.300 175.205 174.900 0.008 0.000 1.203 172 G CA -0.222 44.870 45.100 -0.015 0.000 0.852 172 G HN 0.310 nan 8.290 nan 0.000 0.531 173 Q N 0.567 120.373 119.800 0.011 0.000 2.286 173 Q HA 0.478 4.819 4.340 0.002 0.000 0.257 173 Q C -0.542 175.529 176.000 0.119 0.000 0.941 173 Q CA 0.302 56.166 55.803 0.102 0.000 0.912 173 Q CB 1.320 30.132 28.738 0.123 0.000 1.192 173 Q HN 0.175 nan 8.270 nan 0.000 0.410 174 K N 1.651 122.174 120.400 0.205 0.000 2.477 174 K HA 0.306 4.627 4.320 0.002 0.000 0.255 174 K C -1.647 175.080 176.600 0.212 0.000 0.952 174 K CA -0.871 55.486 56.287 0.117 0.000 0.826 174 K CB 1.907 34.448 32.500 0.069 0.000 1.331 174 K HN 0.474 nan 8.250 nan 0.000 0.437 175 Y N 3.920 124.120 120.300 -0.168 0.000 2.434 175 Y HA 0.152 4.703 4.550 0.002 0.000 0.341 175 Y C 0.268 176.138 175.900 -0.050 0.000 0.965 175 Y CA 0.401 58.368 58.100 -0.220 0.000 1.205 175 Y CB 0.022 38.159 38.460 -0.537 0.000 1.121 175 Y HN 0.655 nan 8.280 nan 0.000 0.507 176 K N 2.265 122.528 120.400 -0.228 0.000 2.409 176 K HA -0.369 3.952 4.320 0.002 0.000 0.157 176 K C 0.607 177.184 176.600 -0.038 0.000 0.912 176 K CA 1.985 58.180 56.287 -0.153 0.000 0.367 176 K CB -0.779 31.607 32.500 -0.190 0.000 0.739 176 K HN 0.737 nan 8.250 nan 0.000 0.746 177 E N 1.611 121.800 120.200 -0.018 0.000 2.474 177 E HA 0.017 4.368 4.350 0.002 0.000 0.195 177 E C -0.087 176.510 176.600 -0.005 0.000 1.039 177 E CA 0.453 56.849 56.400 -0.006 0.000 0.881 177 E CB 0.508 30.205 29.700 -0.004 0.000 0.970 177 E HN 0.486 nan 8.360 nan 0.000 0.486 178 T N -0.529 114.023 114.554 -0.004 0.000 2.767 178 T HA 0.199 4.550 4.350 0.002 0.000 0.284 178 T C -0.077 174.585 174.700 -0.063 0.000 0.973 178 T CA -1.039 61.041 62.100 -0.032 0.000 0.996 178 T CB 1.503 70.347 68.868 -0.040 0.000 0.927 178 T HN -0.213 nan 8.240 nan 0.000 0.456 179 D N 2.914 123.276 120.400 -0.063 0.000 2.414 179 D HA 0.208 4.849 4.640 0.002 0.000 0.242 179 D C 0.103 176.325 176.300 -0.130 0.000 1.129 179 D CA 0.103 54.061 54.000 -0.070 0.000 0.885 179 D CB 1.061 41.832 40.800 -0.049 0.000 1.198 179 D HN 0.514 nan 8.370 nan 0.000 0.437 180 L N 1.774 122.911 121.223 -0.143 0.000 2.334 180 L HA 0.351 4.692 4.340 0.002 0.000 0.273 180 L C -0.247 176.535 176.870 -0.146 0.000 1.013 180 L CA -1.151 53.554 54.840 -0.226 0.000 0.816 180 L CB 1.712 43.585 42.059 -0.309 0.000 1.278 180 L HN 0.142 nan 8.230 nan 0.000 0.431 181 L N 4.221 125.351 121.223 -0.154 0.000 2.264 181 L HA 0.547 4.888 4.340 0.002 0.000 0.289 181 L C -0.737 176.098 176.870 -0.059 0.000 1.044 181 L CA 0.328 55.131 54.840 -0.063 0.000 0.807 181 L CB 0.659 42.717 42.059 -0.003 0.000 1.192 181 L HN 0.347 nan 8.230 nan 0.000 0.425 182 I N 6.514 127.083 120.570 -0.002 0.000 2.466 182 I HA 0.463 4.634 4.170 0.002 0.000 0.289 182 I C -0.890 175.289 176.117 0.104 0.000 1.026 182 I CA -0.496 60.824 61.300 0.033 0.000 1.078 182 I CB 1.652 39.624 38.000 -0.045 0.000 1.249 182 I HN 0.503 nan 8.210 nan 0.000 0.429 183 L N 4.925 126.266 121.223 0.196 0.000 2.424 183 L HA 0.529 4.871 4.340 0.002 0.000 0.258 183 L C -0.715 176.288 176.870 0.222 0.000 0.995 183 L CA -0.735 54.250 54.840 0.240 0.000 0.821 183 L CB 2.429 44.691 42.059 0.338 0.000 1.383 183 L HN 0.325 nan 8.230 nan 0.000 0.410 184 F N 1.143 121.223 119.950 0.215 0.000 2.545 184 F HA 0.014 4.542 4.527 0.002 0.000 0.348 184 F C 1.616 177.542 175.800 0.211 0.000 1.163 184 F CA 0.358 58.478 58.000 0.201 0.000 1.331 184 F CB 0.628 39.711 39.000 0.138 0.000 1.138 184 F HN 0.524 nan 8.300 nan 0.000 0.602 185 K N 1.078 121.715 120.400 0.394 0.000 2.147 185 K HA -0.204 4.117 4.320 0.002 0.000 0.205 185 K C 1.517 178.205 176.600 0.147 0.000 1.049 185 K CA 1.563 58.004 56.287 0.257 0.000 0.936 185 K CB -0.095 32.488 32.500 0.139 0.000 0.722 185 K HN 0.639 nan 8.250 nan 0.000 0.446 186 D N 1.022 121.520 120.400 0.162 0.000 2.228 186 D HA -0.160 4.481 4.640 0.002 0.000 0.203 186 D C 0.773 177.158 176.300 0.140 0.000 0.988 186 D CA 1.166 55.220 54.000 0.089 0.000 0.864 186 D CB 0.067 40.922 40.800 0.093 0.000 0.928 186 D HN 0.281 nan 8.370 nan 0.000 0.469 187 D N -1.348 119.191 120.400 0.231 0.000 2.349 187 D HA -0.032 4.609 4.640 0.002 0.000 0.214 187 D C 0.133 176.626 176.300 0.321 0.000 1.063 187 D CA -0.077 54.100 54.000 0.295 0.000 0.847 187 D CB 0.072 41.039 40.800 0.278 0.000 0.933 187 D HN 0.246 nan 8.370 nan 0.000 0.513 188 Y N 0.490 120.814 120.300 0.040 0.000 2.323 188 Y HA 0.426 4.977 4.550 0.002 0.000 0.331 188 Y C -0.920 174.845 175.900 -0.226 0.000 1.092 188 Y CA -0.775 57.273 58.100 -0.086 0.000 1.150 188 Y CB 0.321 38.603 38.460 -0.295 0.000 1.200 188 Y HN -0.338 nan 8.280 nan 0.000 0.472 189 F N 0.000 119.449 119.950 -0.835 0.000 2.286 189 F HA 0.000 4.528 4.527 0.002 0.000 0.279 189 F CA 0.000 57.595 58.000 -0.676 0.000 1.383 189 F CB 0.000 38.818 39.000 -0.304 0.000 1.145 189 F HN 0.000 nan 8.300 nan 0.000 0.574