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 2h8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS YGAYGcNcGV LGRGKPKDAT DRccYVHKcc DATA SEQUENCE YKKLTGcNPK KDRYSYSWKD KTIVcGENNP cLKELcEcDK AVAIcLRENL DATA SEQUENCE GTYNKKYRYH LKPFcKKADP c VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.673 174.600 0.122 0.000 1.055 1 S CA 0.000 58.274 58.200 0.124 0.000 1.107 1 S CB 0.000 63.300 63.200 0.166 0.000 0.593 2 L N 0.482 121.741 121.223 0.060 0.000 2.187 2 L HA 0.204 4.544 4.340 0.000 0.000 0.213 2 L C 2.061 178.865 176.870 -0.111 0.000 1.100 2 L CA 1.588 56.404 54.840 -0.040 0.000 0.765 2 L CB -1.684 40.278 42.059 -0.161 0.000 0.904 2 L HN 0.744 nan 8.230 nan 0.000 0.437 3 F N -0.052 119.889 119.950 -0.013 0.000 2.102 3 F HA -0.209 4.318 4.527 0.000 0.000 0.298 3 F C 2.397 178.179 175.800 -0.029 0.000 1.105 3 F CA 1.289 59.271 58.000 -0.030 0.000 1.239 3 F CB -0.409 38.558 39.000 -0.054 0.000 0.991 3 F HN 0.087 nan 8.300 nan 0.000 0.474 4 E N 0.102 120.374 120.200 0.121 0.000 2.072 4 E HA -0.156 4.194 4.350 0.000 0.000 0.190 4 E C 2.005 178.650 176.600 0.075 0.000 0.982 4 E CA 0.708 57.155 56.400 0.077 0.000 0.803 4 E CB -0.608 28.888 29.700 -0.341 0.000 0.755 4 E HN 0.216 nan 8.360 nan 0.000 0.453 5 L N 0.467 121.747 121.223 0.095 0.000 2.012 5 L HA -0.085 4.255 4.340 0.000 0.000 0.210 5 L C 2.086 178.948 176.870 -0.013 0.000 1.073 5 L CA 2.433 57.317 54.840 0.073 0.000 0.748 5 L CB -1.030 41.117 42.059 0.146 0.000 0.891 5 L HN 0.196 nan 8.230 nan 0.000 0.431 6 G N -1.164 107.631 108.800 -0.008 0.000 2.408 6 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 6 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 6 G C 1.734 176.614 174.900 -0.034 0.000 1.150 6 G CA 0.786 45.867 45.100 -0.031 0.000 0.776 6 G HN 0.429 nan 8.290 nan 0.000 0.542 7 K N -0.438 119.962 120.400 -0.000 0.000 2.097 7 K HA 0.061 4.381 4.320 0.000 0.000 0.206 7 K C 2.573 179.117 176.600 -0.093 0.000 1.049 7 K CA 1.065 57.344 56.287 -0.013 0.000 0.933 7 K CB -0.185 32.367 32.500 0.087 0.000 0.717 7 K HN 0.278 nan 8.250 nan 0.000 0.442 8 M N 0.123 119.656 119.600 -0.111 0.000 2.156 8 M HA -0.116 4.364 4.480 0.000 0.000 0.264 8 M C 2.016 178.201 176.300 -0.192 0.000 1.067 8 M CA 1.345 56.517 55.300 -0.213 0.000 1.131 8 M CB -0.164 32.277 32.600 -0.266 0.000 1.368 8 M HN 0.152 nan 8.290 nan 0.000 0.416 9 I N 0.156 120.631 120.570 -0.158 0.000 2.163 9 I HA -0.313 3.858 4.170 0.000 0.000 0.243 9 I C 2.416 178.470 176.117 -0.104 0.000 1.085 9 I CA 1.016 62.222 61.300 -0.156 0.000 1.347 9 I CB -0.446 37.462 38.000 -0.152 0.000 1.044 9 I HN 0.266 nan 8.210 nan 0.000 0.408 10 L N 0.627 121.795 121.223 -0.093 0.000 2.046 10 L HA -0.252 4.089 4.340 0.000 0.000 0.208 10 L C 2.452 179.243 176.870 -0.132 0.000 1.077 10 L CA 1.882 56.673 54.840 -0.083 0.000 0.747 10 L CB -0.687 41.324 42.059 -0.079 0.000 0.896 10 L HN 0.225 nan 8.230 nan 0.000 0.432 11 Q N -0.968 118.677 119.800 -0.259 0.000 2.119 11 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 11 Q C 2.095 177.988 176.000 -0.178 0.000 0.972 11 Q CA 1.607 57.140 55.803 -0.449 0.000 0.847 11 Q CB -0.006 28.032 28.738 -1.167 0.000 0.903 11 Q HN 0.533 nan 8.270 nan 0.000 0.433 12 E N -0.630 119.511 120.200 -0.099 0.000 2.060 12 E HA -0.050 4.300 4.350 0.000 0.000 0.189 12 E C 1.783 178.404 176.600 0.036 0.000 0.974 12 E CA 1.079 57.510 56.400 0.052 0.000 0.808 12 E CB 0.056 29.760 29.700 0.008 0.000 0.768 12 E HN 0.151 nan 8.360 nan 0.000 0.453 13 T N -1.206 113.341 114.554 -0.012 0.000 3.044 13 T HA 0.126 4.476 4.350 0.000 0.000 0.255 13 T C 1.156 175.861 174.700 0.008 0.000 1.073 13 T CA 0.986 63.088 62.100 0.003 0.000 1.125 13 T CB 0.139 69.014 68.868 0.013 0.000 0.908 13 T HN 0.419 nan 8.240 nan 0.000 0.480 14 G N 1.874 110.673 108.800 -0.001 0.000 2.189 14 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 14 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 14 G C 0.130 175.013 174.900 -0.027 0.000 0.975 14 G CA 0.486 45.581 45.100 -0.009 0.000 0.644 14 G HN 0.478 nan 8.290 nan 0.000 0.537 15 K N 0.122 120.509 120.400 -0.022 0.000 2.098 15 K HA 0.323 4.643 4.320 0.000 0.000 0.258 15 K C 0.282 176.862 176.600 -0.033 0.000 0.973 15 K CA -0.610 55.641 56.287 -0.061 0.000 0.898 15 K CB 0.949 33.375 32.500 -0.124 0.000 1.057 15 K HN 0.252 nan 8.250 nan 0.000 0.447 16 N N 2.355 121.017 118.700 -0.062 0.000 2.438 16 N HA -0.004 4.736 4.740 0.000 0.000 0.267 16 N C -1.997 173.499 175.510 -0.023 0.000 1.222 16 N CA -1.264 51.761 53.050 -0.042 0.000 0.930 16 N CB 0.792 39.246 38.487 -0.054 0.000 1.083 16 N HN 0.212 nan 8.380 nan 0.000 0.476 17 P HA -0.109 nan 4.420 nan 0.000 0.216 17 P C 0.712 178.065 177.300 0.089 0.000 1.153 17 P CA 0.963 64.142 63.100 0.130 0.000 0.848 17 P CB 0.163 31.899 31.700 0.060 0.000 0.787 18 A N 0.077 122.908 122.820 0.018 0.000 1.877 18 A HA -0.236 4.084 4.320 0.000 0.000 0.216 18 A C 2.295 179.864 177.584 -0.025 0.000 1.186 18 A CA 1.912 53.949 52.037 -0.001 0.000 0.620 18 A CB -1.229 17.760 19.000 -0.018 0.000 0.822 18 A HN 0.098 nan 8.150 nan 0.000 0.443 19 K N -0.667 119.703 120.400 -0.049 0.000 2.097 19 K HA -0.052 4.268 4.320 0.000 0.000 0.205 19 K C 2.061 178.601 176.600 -0.100 0.000 1.050 19 K CA 1.500 57.748 56.287 -0.064 0.000 0.938 19 K CB -0.083 32.378 32.500 -0.064 0.000 0.718 19 K HN 0.440 nan 8.250 nan 0.000 0.442 20 S N -0.858 114.706 115.700 -0.227 0.000 2.439 20 S HA 0.030 4.501 4.470 0.000 0.000 0.224 20 S C 0.685 174.939 174.600 -0.576 0.000 1.029 20 S CA 0.440 58.340 58.200 -0.501 0.000 0.946 20 S CB 0.129 62.695 63.200 -1.057 0.000 0.797 20 S HN 0.362 nan 8.310 nan 0.000 0.504 21 Y N -0.373 119.955 120.300 0.047 0.000 2.563 21 Y HA 0.349 4.899 4.550 0.000 0.000 0.250 21 Y C 2.057 177.970 175.900 0.021 0.000 1.126 21 Y CA -0.369 57.751 58.100 0.033 0.000 1.231 21 Y CB 0.144 38.575 38.460 -0.047 0.000 1.288 21 Y HN 0.261 nan 8.280 nan 0.000 0.537 22 G N 0.730 109.579 108.800 0.083 0.000 2.572 22 G HA2 0.227 4.187 3.960 0.000 0.000 0.216 22 G HA3 0.227 4.187 3.960 0.000 0.000 0.216 22 G C 0.626 175.484 174.900 -0.070 0.000 1.133 22 G CA 0.747 45.861 45.100 0.023 0.000 0.791 22 G HN 0.269 nan 8.290 nan 0.000 0.538 23 A N -0.927 121.782 122.820 -0.185 0.000 3.124 23 A HA 0.544 4.864 4.320 0.000 0.000 0.295 23 A C -1.617 175.628 177.584 -0.564 0.000 1.199 23 A CA -0.494 51.100 52.037 -0.737 0.000 0.845 23 A CB 0.139 18.510 19.000 -1.048 0.000 1.381 23 A HN 0.250 nan 8.150 nan 0.000 0.537 24 Y N 1.050 121.257 120.300 -0.155 0.000 2.373 24 Y HA 0.522 5.072 4.550 0.000 0.000 0.336 24 Y C 0.813 176.823 175.900 0.183 0.000 0.979 24 Y CA 0.426 58.562 58.100 0.060 0.000 1.080 24 Y CB 1.509 40.025 38.460 0.094 0.000 1.190 24 Y HN 1.634 nan 8.280 nan 0.000 0.446 25 G N 2.863 111.625 108.800 -0.063 0.000 2.582 25 G HA2 -0.351 3.609 3.960 0.000 0.000 0.300 25 G HA3 -0.351 3.609 3.960 0.000 0.000 0.300 25 G C 0.774 175.675 174.900 0.001 0.000 1.300 25 G CA 0.330 45.370 45.100 -0.101 0.000 0.959 25 G HN 0.938 nan 8.290 nan 0.000 0.548 26 c N 0.456 119.027 118.600 -0.049 0.000 2.673 26 c HA 0.279 4.849 4.570 0.000 0.000 0.264 26 c C 2.123 176.236 174.090 0.038 0.000 1.304 26 c CA 0.817 57.106 56.329 -0.068 0.000 1.727 26 c CB -0.984 41.483 42.510 -0.072 0.000 1.932 26 c HN 0.628 nan 8.230 nan 0.000 0.563 27 N N -0.958 117.808 118.700 0.111 0.000 2.266 27 N HA 0.073 4.813 4.740 0.000 0.000 0.217 27 N C -0.261 175.335 175.510 0.142 0.000 1.211 27 N CA 0.196 53.320 53.050 0.123 0.000 0.881 27 N CB 0.310 38.890 38.487 0.156 0.000 1.153 27 N HN 0.321 nan 8.380 nan 0.000 0.489 28 c N 2.393 121.117 118.600 0.207 0.000 2.442 28 c HA 0.687 5.257 4.570 0.000 0.000 0.362 28 c C 1.288 175.496 174.090 0.197 0.000 1.242 28 c CA -0.087 56.367 56.329 0.209 0.000 1.741 28 c CB -0.575 42.122 42.510 0.312 0.000 2.378 28 c HN 0.642 nan 8.230 nan 0.000 0.549 29 G N 2.147 111.033 108.800 0.142 0.000 2.250 29 G HA2 0.116 4.076 3.960 0.000 0.000 0.252 29 G HA3 0.116 4.076 3.960 0.000 0.000 0.252 29 G C -0.190 174.777 174.900 0.113 0.000 1.325 29 G CA 0.077 45.251 45.100 0.123 0.000 1.091 29 G HN 1.265 nan 8.290 nan 0.000 0.476 30 V N -2.466 117.519 119.914 0.118 0.000 3.085 30 V HA 0.716 4.837 4.120 0.000 0.000 0.345 30 V C 0.269 176.411 176.094 0.080 0.000 1.397 30 V CA -0.016 62.338 62.300 0.089 0.000 1.165 30 V CB 0.681 32.548 31.823 0.073 0.000 1.153 30 V HN 0.699 nan 8.190 nan 0.000 0.495 31 L N 1.764 123.039 121.223 0.087 0.000 2.861 31 L HA 0.748 5.088 4.340 0.000 0.000 0.290 31 L C 1.205 178.075 176.870 -0.000 0.000 1.346 31 L CA 0.623 55.489 54.840 0.044 0.000 0.779 31 L CB 0.662 42.750 42.059 0.048 0.000 1.143 31 L HN 0.258 nan 8.230 nan 0.000 0.548 32 G N 0.009 108.807 108.800 -0.004 0.000 2.682 32 G HA2 0.150 4.110 3.960 0.000 0.000 0.221 32 G HA3 0.150 4.110 3.960 0.000 0.000 0.221 32 G C 0.543 175.439 174.900 -0.006 0.000 1.386 32 G CA -0.100 45.001 45.100 0.002 0.000 0.909 32 G HN 0.295 nan 8.290 nan 0.000 0.558 33 R N -1.181 119.304 120.500 -0.026 0.000 2.856 33 R HA 0.669 5.009 4.340 0.000 0.000 0.258 33 R C -0.336 175.977 176.300 0.022 0.000 1.066 33 R CA -0.096 55.999 56.100 -0.008 0.000 1.045 33 R CB 1.964 32.214 30.300 -0.084 0.000 1.178 33 R HN 0.566 nan 8.270 nan 0.000 0.499 34 G N 0.249 109.100 108.800 0.086 0.000 2.608 34 G HA2 0.329 4.289 3.960 0.000 0.000 0.291 34 G HA3 0.329 4.289 3.960 0.000 0.000 0.291 34 G C -1.688 173.277 174.900 0.109 0.000 1.425 34 G CA -0.907 44.226 45.100 0.055 0.000 0.787 34 G HN 0.322 nan 8.290 nan 0.000 0.484 35 K N 1.090 121.511 120.400 0.035 0.000 2.416 35 K HA 0.429 4.750 4.320 0.000 0.000 0.283 35 K C -2.188 174.371 176.600 -0.068 0.000 1.037 35 K CA -0.988 55.283 56.287 -0.026 0.000 0.995 35 K CB 0.563 33.042 32.500 -0.036 0.000 0.938 35 K HN 0.119 nan 8.250 nan 0.000 0.475 36 P HA 0.014 nan 4.420 nan 0.000 0.268 36 P C -0.457 176.751 177.300 -0.155 0.000 1.205 36 P CA -0.038 62.990 63.100 -0.120 0.000 0.771 36 P CB 0.766 32.370 31.700 -0.159 0.000 0.858 37 K N 1.305 121.558 120.400 -0.245 0.000 2.305 37 K HA 0.027 4.347 4.320 0.000 0.000 0.199 37 K C 0.369 176.739 176.600 -0.383 0.000 1.047 37 K CA 0.959 57.001 56.287 -0.410 0.000 0.976 37 K CB -0.060 31.934 32.500 -0.845 0.000 0.765 37 K HN 0.653 nan 8.250 nan 0.000 0.474 38 D N -2.457 117.792 120.400 -0.252 0.000 2.851 38 D HA 0.149 4.789 4.640 0.000 0.000 0.339 38 D C 0.423 176.720 176.300 -0.006 0.000 1.347 38 D CA -0.235 53.725 54.000 -0.068 0.000 0.888 38 D CB 0.204 41.033 40.800 0.049 0.000 1.431 38 D HN -0.168 nan 8.370 nan 0.000 0.509 39 A N -0.174 122.671 122.820 0.042 0.000 1.908 39 A HA -0.122 4.198 4.320 0.000 0.000 0.218 39 A C 1.976 179.587 177.584 0.045 0.000 1.181 39 A CA 2.811 54.870 52.037 0.037 0.000 0.627 39 A CB -1.414 17.615 19.000 0.050 0.000 0.818 39 A HN 0.620 nan 8.150 nan 0.000 0.445 40 T N -0.323 114.283 114.554 0.086 0.000 2.720 40 T HA -0.161 4.189 4.350 0.000 0.000 0.268 40 T C 1.755 176.495 174.700 0.067 0.000 1.037 40 T CA 1.718 63.854 62.100 0.060 0.000 1.144 40 T CB -0.400 68.479 68.868 0.018 0.000 0.864 40 T HN 0.570 nan 8.240 nan 0.000 0.444 41 D N 0.582 121.063 120.400 0.135 0.000 2.144 41 D HA -0.030 4.610 4.640 0.000 0.000 0.200 41 D C 2.364 178.712 176.300 0.080 0.000 0.978 41 D CA 0.922 55.004 54.000 0.137 0.000 0.833 41 D CB -0.088 40.738 40.800 0.043 0.000 0.961 41 D HN 0.245 nan 8.370 nan 0.000 0.470 42 R N -0.539 119.976 120.500 0.026 0.000 2.096 42 R HA -0.097 4.243 4.340 0.000 0.000 0.235 42 R C 2.622 178.962 176.300 0.067 0.000 1.127 42 R CA 1.276 57.379 56.100 0.006 0.000 0.968 42 R CB -0.503 29.765 30.300 -0.054 0.000 0.861 42 R HN 0.282 nan 8.270 nan 0.000 0.440 43 c N -0.418 118.199 118.600 0.029 0.000 2.398 43 c HA -0.190 4.380 4.570 0.000 0.000 0.276 43 c C 2.819 176.920 174.090 0.019 0.000 1.222 43 c CA 0.436 56.764 56.329 -0.003 0.000 1.746 43 c CB -0.839 41.624 42.510 -0.077 0.000 2.039 43 c HN 0.636 nan 8.230 nan 0.000 0.470 44 c N -1.017 117.603 118.600 0.034 0.000 2.446 44 c HA -0.075 4.496 4.570 0.000 0.000 0.279 44 c C 2.496 176.649 174.090 0.104 0.000 1.366 44 c CA 0.712 57.070 56.329 0.048 0.000 1.763 44 c CB -1.638 40.916 42.510 0.072 0.000 1.929 44 c HN 0.726 nan 8.230 nan 0.000 0.509 45 Y N 1.549 121.845 120.300 -0.006 0.000 2.163 45 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 45 Y C 2.327 178.212 175.900 -0.024 0.000 1.136 45 Y CA 1.728 59.819 58.100 -0.015 0.000 1.147 45 Y CB -0.533 37.918 38.460 -0.016 0.000 0.987 45 Y HN 0.097 nan 8.280 nan 0.000 0.509 46 V N 0.750 120.815 119.914 0.251 0.000 2.332 46 V HA -0.353 3.767 4.120 0.000 0.000 0.248 46 V C 2.511 178.605 176.094 0.000 0.000 1.055 46 V CA 2.409 64.788 62.300 0.132 0.000 1.038 46 V CB -0.998 30.899 31.823 0.125 0.000 0.651 46 V HN 0.622 nan 8.190 nan 0.000 0.450 47 H N 0.669 119.654 119.070 -0.141 0.000 2.293 47 H HA -0.171 4.385 4.556 0.000 0.000 0.300 47 H C 2.446 177.515 175.328 -0.431 0.000 1.082 47 H CA 2.045 57.920 56.048 -0.288 0.000 1.308 47 H CB 0.152 29.717 29.762 -0.327 0.000 1.375 47 H HN 0.383 nan 8.280 nan 0.000 0.495 48 K N -0.089 120.071 120.400 -0.400 0.000 2.063 48 K HA -0.141 4.179 4.320 0.000 0.000 0.208 48 K C 2.532 178.975 176.600 -0.262 0.000 1.048 48 K CA 1.541 57.588 56.287 -0.400 0.000 0.928 48 K CB -0.138 32.214 32.500 -0.248 0.000 0.713 48 K HN 0.320 nan 8.250 nan 0.000 0.442 49 c N 0.252 118.695 118.600 -0.261 0.000 2.435 49 c HA -0.113 4.457 4.570 0.000 0.000 0.279 49 c C 2.993 177.029 174.090 -0.091 0.000 1.321 49 c CA 0.027 56.246 56.329 -0.183 0.000 1.752 49 c CB -0.923 41.471 42.510 -0.193 0.000 1.959 49 c HN 0.659 nan 8.230 nan 0.000 0.500 50 c N -0.225 118.316 118.600 -0.099 0.000 2.446 50 c HA -0.110 4.460 4.570 0.000 0.000 0.277 50 c C 2.617 176.751 174.090 0.073 0.000 1.275 50 c CA 0.927 57.242 56.329 -0.022 0.000 1.727 50 c CB -1.444 41.050 42.510 -0.026 0.000 2.010 50 c HN 0.645 nan 8.230 nan 0.000 0.486 51 Y N 1.548 121.726 120.300 -0.204 0.000 2.224 51 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 51 Y C 2.521 178.348 175.900 -0.121 0.000 1.146 51 Y CA 1.130 59.119 58.100 -0.185 0.000 1.182 51 Y CB -0.777 37.538 38.460 -0.242 0.000 0.983 51 Y HN 0.364 nan 8.280 nan 0.000 0.524 52 K N 0.452 120.882 120.400 0.050 0.000 2.286 52 K HA -0.181 4.139 4.320 0.000 0.000 0.203 52 K C 1.636 178.230 176.600 -0.010 0.000 1.045 52 K CA 1.097 57.383 56.287 -0.002 0.000 0.935 52 K CB -0.136 32.344 32.500 -0.032 0.000 0.737 52 K HN 0.409 nan 8.250 nan 0.000 0.460 53 K N 0.160 120.557 120.400 -0.004 0.000 2.361 53 K HA 0.083 4.403 4.320 0.000 0.000 0.196 53 K C 0.657 177.246 176.600 -0.018 0.000 1.039 53 K CA -0.009 56.272 56.287 -0.010 0.000 1.001 53 K CB 0.237 32.733 32.500 -0.006 0.000 0.795 53 K HN -0.013 nan 8.250 nan 0.000 0.495 54 L N 2.025 123.231 121.223 -0.028 0.000 2.467 54 L HA 0.032 4.372 4.340 0.000 0.000 0.270 54 L C 0.856 177.701 176.870 -0.042 0.000 1.205 54 L CA 0.783 55.595 54.840 -0.046 0.000 0.828 54 L CB 0.314 42.321 42.059 -0.087 0.000 1.101 54 L HN 0.148 nan 8.230 nan 0.000 0.479 55 T N -1.855 112.676 114.554 -0.038 0.000 2.910 55 T HA 0.504 4.854 4.350 0.000 0.000 0.323 55 T C 1.047 175.727 174.700 -0.032 0.000 1.091 55 T CA -0.065 62.017 62.100 -0.030 0.000 0.960 55 T CB 0.925 69.780 68.868 -0.022 0.000 1.024 55 T HN 0.979 nan 8.240 nan 0.000 0.509 56 G N 2.093 110.872 108.800 -0.034 0.000 2.377 56 G HA2 -0.370 3.591 3.960 0.000 0.000 0.250 56 G HA3 -0.370 3.591 3.960 0.000 0.000 0.250 56 G C 0.755 175.633 174.900 -0.036 0.000 1.039 56 G CA 0.187 45.268 45.100 -0.030 0.000 0.625 56 G HN 1.599 nan 8.290 nan 0.000 0.526 57 c N 0.394 118.968 118.600 -0.044 0.000 2.689 57 c HA 0.670 5.240 4.570 0.000 0.000 0.409 57 c C 0.646 174.693 174.090 -0.071 0.000 1.293 57 c CA -0.866 55.437 56.329 -0.043 0.000 2.136 57 c CB 0.918 43.407 42.510 -0.034 0.000 2.719 57 c HN 0.581 nan 8.230 nan 0.000 0.644 58 N N 3.384 122.050 118.700 -0.055 0.000 2.462 58 N HA 0.320 5.060 4.740 0.000 0.000 0.242 58 N C -1.420 174.028 175.510 -0.103 0.000 1.010 58 N CA -2.169 50.838 53.050 -0.070 0.000 0.939 58 N CB 1.247 39.717 38.487 -0.029 0.000 1.127 58 N HN 0.493 nan 8.380 nan 0.000 0.509 59 P HA -0.138 nan 4.420 nan 0.000 0.219 59 P C 0.992 178.202 177.300 -0.151 0.000 1.146 59 P CA 1.187 64.042 63.100 -0.408 0.000 0.808 59 P CB 0.579 31.621 31.700 -1.096 0.000 0.779 60 K N -0.089 120.272 120.400 -0.065 0.000 2.137 60 K HA -0.022 4.298 4.320 0.000 0.000 0.202 60 K C 1.852 178.479 176.600 0.045 0.000 1.052 60 K CA 0.991 57.289 56.287 0.019 0.000 0.961 60 K CB 0.156 32.668 32.500 0.021 0.000 0.741 60 K HN -0.024 nan 8.250 nan 0.000 0.452 61 K N -0.163 120.262 120.400 0.040 0.000 2.350 61 K HA 0.055 4.375 4.320 0.000 0.000 0.196 61 K C -0.355 176.291 176.600 0.077 0.000 1.084 61 K CA 0.032 56.361 56.287 0.070 0.000 0.967 61 K CB 0.420 32.949 32.500 0.047 0.000 0.950 61 K HN 0.018 nan 8.250 nan 0.000 0.512 62 D N 3.011 123.446 120.400 0.059 0.000 2.346 62 D HA 0.047 4.687 4.640 0.000 0.000 0.260 62 D C 0.018 176.382 176.300 0.107 0.000 1.252 62 D CA 0.436 54.480 54.000 0.073 0.000 0.895 62 D CB 0.456 41.295 40.800 0.065 0.000 1.097 62 D HN -0.042 nan 8.370 nan 0.000 0.489 63 R N 2.302 122.834 120.500 0.052 0.000 2.594 63 R HA 0.342 4.682 4.340 0.000 0.000 0.272 63 R C -0.218 176.110 176.300 0.046 0.000 1.074 63 R CA -0.330 55.750 56.100 -0.034 0.000 1.105 63 R CB 0.516 30.774 30.300 -0.071 0.000 1.008 63 R HN 0.476 nan 8.270 nan 0.000 0.472 64 Y N -2.644 117.708 120.300 0.086 0.000 2.644 64 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 64 Y C -0.974 174.998 175.900 0.120 0.000 1.119 64 Y CA -1.390 56.763 58.100 0.088 0.000 1.060 64 Y CB 1.081 39.595 38.460 0.089 0.000 1.294 64 Y HN 0.313 nan 8.280 nan 0.000 0.472 65 S N 1.450 117.365 115.700 0.357 0.000 2.489 65 S HA 0.635 5.105 4.470 0.000 0.000 0.291 65 S C -1.510 173.322 174.600 0.388 0.000 1.151 65 S CA -0.660 57.673 58.200 0.222 0.000 1.082 65 S CB 0.373 63.646 63.200 0.122 0.000 1.019 65 S HN 0.738 nan 8.310 nan 0.000 0.492 66 Y N -0.312 120.105 120.300 0.196 0.000 2.597 66 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 66 Y C -0.676 175.320 175.900 0.160 0.000 1.097 66 Y CA -1.039 57.183 58.100 0.204 0.000 1.037 66 Y CB 0.946 39.579 38.460 0.288 0.000 1.305 66 Y HN 0.461 nan 8.280 nan 0.000 0.463 67 S N 2.686 118.546 115.700 0.267 0.000 2.501 67 S HA 0.344 4.814 4.470 0.000 0.000 0.301 67 S C -1.584 173.259 174.600 0.406 0.000 1.096 67 S CA -0.617 57.690 58.200 0.177 0.000 1.063 67 S CB 0.685 63.965 63.200 0.133 0.000 1.042 67 S HN 0.865 nan 8.310 nan 0.000 0.494 68 W N 6.516 127.860 121.300 0.072 0.000 2.147 68 W HA 0.380 5.041 4.660 0.000 0.000 0.325 68 W C -0.539 176.014 176.519 0.057 0.000 0.855 68 W CA -0.704 56.710 57.345 0.115 0.000 1.642 68 W CB 0.075 29.594 29.460 0.098 0.000 1.750 68 W HN 0.576 nan 8.180 nan 0.000 0.359 69 K N 4.172 124.552 120.400 -0.033 0.000 2.206 69 K HA 0.113 4.433 4.320 0.000 0.000 0.264 69 K C 0.226 176.671 176.600 -0.258 0.000 0.967 69 K CA -0.271 55.944 56.287 -0.119 0.000 0.844 69 K CB 0.864 33.343 32.500 -0.034 0.000 1.099 69 K HN 0.322 nan 8.250 nan 0.000 0.441 70 D N 3.991 124.222 120.400 -0.283 0.000 2.708 70 D HA -0.187 4.453 4.640 0.000 0.000 0.236 70 D C -0.838 175.162 176.300 -0.499 0.000 1.146 70 D CA 1.031 54.854 54.000 -0.296 0.000 0.662 70 D CB -0.653 40.041 40.800 -0.176 0.000 1.059 70 D HN 0.846 nan 8.370 nan 0.000 0.428 71 K N -1.442 118.374 120.400 -0.974 0.000 3.077 71 K HA -0.239 4.081 4.320 0.000 0.000 0.264 71 K C -0.043 175.799 176.600 -1.263 0.000 1.008 71 K CA 1.474 56.722 56.287 -1.731 0.000 0.740 71 K CB -1.925 30.097 32.500 -0.796 0.000 1.273 71 K HN 0.611 nan 8.250 nan 0.000 0.477 72 T N -2.260 111.802 114.554 -0.819 0.000 2.912 72 T HA 0.625 4.976 4.350 0.000 0.000 0.299 72 T C 0.141 174.908 174.700 0.113 0.000 1.052 72 T CA -1.012 60.961 62.100 -0.211 0.000 0.996 72 T CB 1.810 70.617 68.868 -0.102 0.000 1.070 72 T HN 0.161 nan 8.240 nan 0.000 0.465 73 I N 2.513 123.283 120.570 0.333 0.000 2.452 73 I HA 0.343 4.513 4.170 0.000 0.000 0.287 73 I C -0.454 175.807 176.117 0.239 0.000 1.079 73 I CA -0.632 60.909 61.300 0.400 0.000 1.387 73 I CB 0.971 39.115 38.000 0.239 0.000 1.404 73 I HN 0.401 nan 8.210 nan 0.000 0.522 74 V N 6.560 126.644 119.914 0.283 0.000 2.376 74 V HA 0.193 4.313 4.120 0.000 0.000 0.287 74 V C -0.066 176.167 176.094 0.233 0.000 1.015 74 V CA -0.716 61.696 62.300 0.186 0.000 0.834 74 V CB 1.366 33.267 31.823 0.130 0.000 1.001 74 V HN 0.814 nan 8.190 nan 0.000 0.428 75 c N 4.792 123.491 118.600 0.165 0.000 2.648 75 c HA 0.471 5.042 4.570 0.000 0.000 0.415 75 c C 1.499 175.670 174.090 0.136 0.000 1.366 75 c CA -0.208 56.216 56.329 0.160 0.000 1.756 75 c CB -0.383 42.148 42.510 0.035 0.000 2.549 75 c HN 1.043 nan 8.230 nan 0.000 0.597 76 G N 2.600 111.504 108.800 0.174 0.000 2.636 76 G HA2 0.194 4.154 3.960 0.000 0.000 0.246 76 G HA3 0.194 4.154 3.960 0.000 0.000 0.246 76 G C 0.792 175.741 174.900 0.081 0.000 1.216 76 G CA -0.093 45.080 45.100 0.122 0.000 0.854 76 G HN 0.782 nan 8.290 nan 0.000 0.572 77 E N 0.668 120.903 120.200 0.058 0.000 2.070 77 E HA -0.164 4.186 4.350 0.000 0.000 0.197 77 E C 1.839 178.462 176.600 0.039 0.000 1.004 77 E CA 0.945 57.368 56.400 0.039 0.000 0.805 77 E CB -0.219 29.499 29.700 0.030 0.000 0.744 77 E HN 0.671 nan 8.360 nan 0.000 0.451 78 N N 0.642 119.375 118.700 0.055 0.000 1.347 78 N HA -0.261 4.479 4.740 0.000 0.000 0.141 78 N C 0.311 175.842 175.510 0.036 0.000 0.677 78 N CA 2.172 55.259 53.050 0.060 0.000 1.016 78 N CB -1.325 37.209 38.487 0.079 0.000 1.268 78 N HN 0.404 nan 8.380 nan 0.000 0.487 79 N N 1.343 120.058 118.700 0.025 0.000 2.934 79 N HA 0.434 5.175 4.740 0.000 0.000 0.253 79 N C -2.664 172.845 175.510 -0.002 0.000 1.466 79 N CA -1.039 52.018 53.050 0.012 0.000 0.858 79 N CB 1.021 39.516 38.487 0.014 0.000 1.459 79 N HN 0.055 nan 8.380 nan 0.000 0.532 80 P HA -0.257 nan 4.420 nan 0.000 0.214 80 P C 1.266 178.550 177.300 -0.028 0.000 1.172 80 P CA 1.730 64.821 63.100 -0.015 0.000 0.925 80 P CB -0.365 31.328 31.700 -0.012 0.000 0.793 81 c N -1.008 117.576 118.600 -0.027 0.000 2.446 81 c HA -0.052 4.519 4.570 0.000 0.000 0.277 81 c C 2.986 177.040 174.090 -0.061 0.000 1.275 81 c CA 0.418 56.722 56.329 -0.041 0.000 1.727 81 c CB -1.928 40.562 42.510 -0.034 0.000 2.010 81 c HN 0.098 nan 8.230 nan 0.000 0.486 82 L N 0.651 121.850 121.223 -0.041 0.000 2.093 82 L HA -0.094 4.247 4.340 0.000 0.000 0.208 82 L C 2.628 179.408 176.870 -0.151 0.000 1.085 82 L CA 1.760 56.571 54.840 -0.048 0.000 0.755 82 L CB -0.726 41.361 42.059 0.047 0.000 0.904 82 L HN 0.326 nan 8.230 nan 0.000 0.435 83 K N 0.780 121.124 120.400 -0.093 0.000 2.026 83 K HA -0.230 4.090 4.320 0.000 0.000 0.208 83 K C 1.946 178.463 176.600 -0.138 0.000 1.048 83 K CA 1.582 57.805 56.287 -0.106 0.000 0.929 83 K CB -0.110 32.363 32.500 -0.043 0.000 0.713 83 K HN 0.172 nan 8.250 nan 0.000 0.439 84 E N -0.302 119.838 120.200 -0.101 0.000 2.077 84 E HA -0.189 4.162 4.350 0.000 0.000 0.193 84 E C 1.885 178.423 176.600 -0.104 0.000 0.989 84 E CA 1.148 57.500 56.400 -0.080 0.000 0.800 84 E CB -0.138 29.531 29.700 -0.053 0.000 0.746 84 E HN 0.279 nan 8.360 nan 0.000 0.452 85 L N 0.720 121.846 121.223 -0.162 0.000 1.989 85 L HA -0.205 4.135 4.340 0.000 0.000 0.211 85 L C 2.491 179.181 176.870 -0.300 0.000 1.071 85 L CA 1.987 56.715 54.840 -0.186 0.000 0.749 85 L CB -1.056 40.877 42.059 -0.211 0.000 0.890 85 L HN 0.304 nan 8.230 nan 0.000 0.431 86 c N 0.130 118.320 118.600 -0.684 0.000 2.398 86 c HA -0.168 4.402 4.570 0.000 0.000 0.276 86 c C 2.757 176.690 174.090 -0.261 0.000 1.222 86 c CA 1.240 57.074 56.329 -0.826 0.000 1.746 86 c CB -1.022 41.008 42.510 -0.801 0.000 2.039 86 c HN 0.651 nan 8.230 nan 0.000 0.470 87 E N -0.105 119.999 120.200 -0.160 0.000 2.110 87 E HA -0.171 4.179 4.350 0.000 0.000 0.193 87 E C 2.273 178.871 176.600 -0.004 0.000 0.988 87 E CA 1.553 57.917 56.400 -0.059 0.000 0.804 87 E CB -0.768 28.908 29.700 -0.040 0.000 0.745 87 E HN 0.779 nan 8.360 nan 0.000 0.458 88 c N 1.274 119.898 118.600 0.039 0.000 2.432 88 c HA -0.133 4.437 4.570 0.000 0.000 0.277 88 c C 2.254 176.488 174.090 0.241 0.000 1.249 88 c CA 0.699 57.120 56.329 0.153 0.000 1.725 88 c CB -0.768 41.889 42.510 0.246 0.000 2.028 88 c HN 0.388 nan 8.230 nan 0.000 0.477 89 D N 0.414 120.948 120.400 0.222 0.000 2.144 89 D HA -0.108 4.532 4.640 0.000 0.000 0.200 89 D C 2.166 178.445 176.300 -0.034 0.000 0.978 89 D CA 1.015 55.111 54.000 0.160 0.000 0.833 89 D CB -0.453 40.494 40.800 0.245 0.000 0.961 89 D HN 0.562 nan 8.370 nan 0.000 0.470 90 K N 0.817 121.192 120.400 -0.041 0.000 2.025 90 K HA -0.074 4.246 4.320 0.000 0.000 0.207 90 K C 2.023 178.592 176.600 -0.052 0.000 1.049 90 K CA 1.292 57.539 56.287 -0.067 0.000 0.933 90 K CB -0.054 32.419 32.500 -0.046 0.000 0.714 90 K HN 0.000 nan 8.250 nan 0.000 0.438 91 A N 0.972 123.776 122.820 -0.027 0.000 1.908 91 A HA -0.137 4.183 4.320 0.000 0.000 0.218 91 A C 2.275 179.816 177.584 -0.071 0.000 1.181 91 A CA 1.721 53.743 52.037 -0.026 0.000 0.627 91 A CB -0.877 18.126 19.000 0.004 0.000 0.818 91 A HN 0.260 nan 8.150 nan 0.000 0.445 92 V N -0.329 119.510 119.914 -0.126 0.000 2.407 92 V HA -0.156 3.964 4.120 0.000 0.000 0.248 92 V C 2.816 178.742 176.094 -0.279 0.000 1.055 92 V CA 2.220 64.362 62.300 -0.264 0.000 1.049 92 V CB -0.671 30.786 31.823 -0.609 0.000 0.662 92 V HN 0.607 nan 8.190 nan 0.000 0.455 93 A N -0.363 122.310 122.820 -0.244 0.000 1.898 93 A HA -0.119 4.201 4.320 0.000 0.000 0.216 93 A C 2.122 179.617 177.584 -0.148 0.000 1.181 93 A CA 1.936 53.838 52.037 -0.226 0.000 0.620 93 A CB -0.529 18.365 19.000 -0.177 0.000 0.819 93 A HN 0.562 nan 8.150 nan 0.000 0.442 94 I N -1.019 119.497 120.570 -0.090 0.000 2.142 94 I HA -0.309 3.861 4.170 0.000 0.000 0.240 94 I C 2.710 178.793 176.117 -0.057 0.000 1.078 94 I CA 1.286 62.562 61.300 -0.040 0.000 1.343 94 I CB -0.459 37.532 38.000 -0.014 0.000 1.046 94 I HN 0.538 nan 8.210 nan 0.000 0.405 95 c N 0.901 119.454 118.600 -0.078 0.000 2.393 95 c HA -0.196 4.374 4.570 0.000 0.000 0.276 95 c C 2.746 176.778 174.090 -0.097 0.000 1.215 95 c CA 0.904 57.188 56.329 -0.074 0.000 1.743 95 c CB -0.941 41.522 42.510 -0.078 0.000 2.044 95 c HN 0.396 nan 8.230 nan 0.000 0.464 96 L N 1.175 122.285 121.223 -0.188 0.000 2.012 96 L HA -0.110 4.230 4.340 0.000 0.000 0.210 96 L C 2.690 179.498 176.870 -0.103 0.000 1.073 96 L CA 2.069 56.761 54.840 -0.246 0.000 0.748 96 L CB -1.533 40.158 42.059 -0.613 0.000 0.891 96 L HN 0.458 nan 8.230 nan 0.000 0.431 97 R N 0.096 120.543 120.500 -0.089 0.000 2.083 97 R HA -0.191 4.149 4.340 0.000 0.000 0.237 97 R C 2.034 178.338 176.300 0.006 0.000 1.137 97 R CA 1.706 57.794 56.100 -0.020 0.000 0.951 97 R CB -0.151 30.148 30.300 -0.002 0.000 0.851 97 R HN 0.435 nan 8.270 nan 0.000 0.434 98 E N -0.328 119.871 120.200 -0.001 0.000 2.265 98 E HA -0.124 4.226 4.350 0.000 0.000 0.196 98 E C 0.705 177.322 176.600 0.028 0.000 0.996 98 E CA 0.724 57.132 56.400 0.013 0.000 0.832 98 E CB 0.068 29.771 29.700 0.005 0.000 0.756 98 E HN 0.421 nan 8.360 nan 0.000 0.491 99 N N -0.064 118.658 118.700 0.036 0.000 2.204 99 N HA 0.111 4.851 4.740 0.000 0.000 0.219 99 N C 1.251 176.835 175.510 0.122 0.000 1.151 99 N CA -0.002 53.090 53.050 0.070 0.000 0.867 99 N CB 0.647 39.171 38.487 0.062 0.000 1.043 99 N HN 0.137 nan 8.380 nan 0.000 0.516 100 L N 0.505 121.791 121.223 0.105 0.000 2.081 100 L HA -0.138 4.202 4.340 0.000 0.000 0.212 100 L C 2.488 179.443 176.870 0.141 0.000 1.080 100 L CA 1.492 56.406 54.840 0.124 0.000 0.754 100 L CB -0.746 41.345 42.059 0.054 0.000 0.893 100 L HN 0.207 nan 8.230 nan 0.000 0.433 101 G N -0.602 108.259 108.800 0.102 0.000 2.550 101 G HA2 -0.361 3.599 3.960 0.000 0.000 0.222 101 G HA3 -0.361 3.599 3.960 0.000 0.000 0.222 101 G C 1.455 176.428 174.900 0.122 0.000 1.113 101 G CA 1.724 46.882 45.100 0.095 0.000 0.748 101 G HN 0.500 nan 8.290 nan 0.000 0.585 102 T N -4.245 110.401 114.554 0.154 0.000 3.040 102 T HA 0.267 4.617 4.350 0.000 0.000 0.266 102 T C 0.623 175.467 174.700 0.239 0.000 1.005 102 T CA -0.673 61.526 62.100 0.166 0.000 0.906 102 T CB -0.148 68.802 68.868 0.138 0.000 1.082 102 T HN 0.207 nan 8.240 nan 0.000 0.531 103 Y N 3.119 123.510 120.300 0.152 0.000 2.895 103 Y HA 0.260 4.810 4.550 0.000 0.000 0.334 103 Y C 0.020 176.071 175.900 0.252 0.000 1.261 103 Y CA 0.177 58.397 58.100 0.200 0.000 1.560 103 Y CB 0.249 38.759 38.460 0.084 0.000 1.253 103 Y HN 0.197 nan 8.280 nan 0.000 0.582 104 N N 5.164 123.828 118.700 -0.060 0.000 2.504 104 N HA 0.153 4.893 4.740 0.000 0.000 0.280 104 N C -0.022 175.371 175.510 -0.194 0.000 1.052 104 N CA -0.567 52.455 53.050 -0.048 0.000 0.887 104 N CB 1.523 39.960 38.487 -0.082 0.000 1.323 104 N HN 0.592 nan 8.380 nan 0.000 0.509 105 K N 1.621 121.992 120.400 -0.049 0.000 2.211 105 K HA -0.169 4.151 4.320 0.000 0.000 0.204 105 K C 1.639 178.175 176.600 -0.107 0.000 1.047 105 K CA 1.164 57.463 56.287 0.019 0.000 0.935 105 K CB 0.039 32.611 32.500 0.120 0.000 0.728 105 K HN 0.629 nan 8.250 nan 0.000 0.452 106 K N -0.337 119.929 120.400 -0.223 0.000 2.362 106 K HA -0.197 4.123 4.320 0.000 0.000 0.202 106 K C 0.785 177.212 176.600 -0.287 0.000 1.045 106 K CA 1.455 57.576 56.287 -0.277 0.000 0.936 106 K CB -0.277 31.984 32.500 -0.399 0.000 0.747 106 K HN 0.150 nan 8.250 nan 0.000 0.467 107 Y N 1.534 121.646 120.300 -0.314 0.000 2.490 107 Y HA 0.204 4.754 4.550 0.000 0.000 0.281 107 Y C 0.546 176.198 175.900 -0.414 0.000 1.174 107 Y CA -0.468 57.334 58.100 -0.497 0.000 1.295 107 Y CB 0.090 37.892 38.460 -1.096 0.000 1.062 107 Y HN -0.072 nan 8.280 nan 0.000 0.522 108 R N 0.650 121.083 120.500 -0.111 0.000 2.582 108 R HA 0.309 4.649 4.340 0.000 0.000 0.271 108 R C -1.082 175.303 176.300 0.142 0.000 1.078 108 R CA -0.224 55.876 56.100 0.001 0.000 1.127 108 R CB 0.417 30.744 30.300 0.046 0.000 1.038 108 R HN 0.146 nan 8.270 nan 0.000 0.500 109 Y N -2.509 117.845 120.300 0.089 0.000 2.597 109 Y HA 0.268 4.818 4.550 0.000 0.000 0.340 109 Y C 0.232 176.225 175.900 0.155 0.000 1.097 109 Y CA -1.088 57.088 58.100 0.127 0.000 1.037 109 Y CB 1.006 39.521 38.460 0.092 0.000 1.305 109 Y HN 0.679 nan 8.280 nan 0.000 0.463 110 H N 1.912 121.148 119.070 0.276 0.000 2.604 110 H HA 0.307 4.864 4.556 0.000 0.000 0.273 110 H C -0.776 174.735 175.328 0.305 0.000 0.971 110 H CA 0.270 56.424 56.048 0.177 0.000 1.249 110 H CB 0.639 30.474 29.762 0.121 0.000 1.449 110 H HN 0.563 nan 8.280 nan 0.000 0.512 111 L N 2.209 123.631 121.223 0.331 0.000 2.356 111 L HA 0.308 4.648 4.340 0.000 0.000 0.264 111 L C -0.091 176.764 176.870 -0.025 0.000 1.029 111 L CA -1.132 53.741 54.840 0.055 0.000 0.897 111 L CB 1.210 43.358 42.059 0.147 0.000 1.256 111 L HN 0.034 nan 8.230 nan 0.000 0.444 112 K N 3.240 123.553 120.400 -0.145 0.000 2.502 112 K HA -0.042 4.278 4.320 0.000 0.000 0.268 112 K C -2.009 174.233 176.600 -0.598 0.000 1.025 112 K CA -0.357 55.686 56.287 -0.407 0.000 1.139 112 K CB 0.128 32.513 32.500 -0.191 0.000 0.810 112 K HN 0.519 nan 8.250 nan 0.000 0.483 113 P HA 0.045 nan 4.420 nan 0.000 0.275 113 P C -0.807 176.000 177.300 -0.821 0.000 1.266 113 P CA -0.263 61.978 63.100 -1.431 0.000 0.793 113 P CB 0.163 31.044 31.700 -1.365 0.000 1.074 114 F N -1.443 118.408 119.950 -0.167 0.000 2.449 114 F HA 0.470 4.997 4.527 0.000 0.000 0.329 114 F C -0.384 175.375 175.800 -0.070 0.000 1.245 114 F CA -0.955 56.986 58.000 -0.099 0.000 1.193 114 F CB -0.368 38.588 39.000 -0.073 0.000 1.425 114 F HN 0.018 nan 8.300 nan 0.000 0.544 115 c N 1.079 119.649 118.600 -0.050 0.000 2.507 115 c HA 0.572 5.142 4.570 0.000 0.000 0.319 115 c C 0.410 174.492 174.090 -0.015 0.000 1.208 115 c CA -1.157 55.139 56.329 -0.055 0.000 1.619 115 c CB 1.744 44.178 42.510 -0.127 0.000 2.230 115 c HN 0.682 nan 8.230 nan 0.000 0.492 116 K N 0.978 121.377 120.400 -0.001 0.000 2.138 116 K HA 0.269 4.589 4.320 0.000 0.000 0.251 116 K C 0.084 176.688 176.600 0.006 0.000 1.015 116 K CA -0.274 56.016 56.287 0.005 0.000 0.917 116 K CB 0.523 33.027 32.500 0.006 0.000 1.021 116 K HN 0.561 nan 8.250 nan 0.000 0.485 117 K N 0.799 121.206 120.400 0.012 0.000 2.414 117 K HA 0.090 4.410 4.320 0.000 0.000 0.272 117 K C -0.682 175.948 176.600 0.051 0.000 0.993 117 K CA -0.099 56.202 56.287 0.023 0.000 0.964 117 K CB 0.566 33.077 32.500 0.019 0.000 0.925 117 K HN 0.610 nan 8.250 nan 0.000 0.487 118 A N 3.623 126.494 122.820 0.084 0.000 2.340 118 A HA 0.157 4.477 4.320 0.000 0.000 0.268 118 A C -0.657 177.019 177.584 0.154 0.000 1.100 118 A CA -0.593 51.560 52.037 0.193 0.000 0.803 118 A CB 0.395 19.552 19.000 0.262 0.000 1.043 118 A HN 0.879 nan 8.150 nan 0.000 0.488 119 D N 1.575 122.096 120.400 0.200 0.000 2.449 119 D HA 0.425 5.065 4.640 0.000 0.000 0.236 119 D C -1.195 175.189 176.300 0.139 0.000 1.149 119 D CA 0.401 54.493 54.000 0.154 0.000 0.878 119 D CB 0.315 41.211 40.800 0.161 0.000 1.198 119 D HN 0.586 nan 8.370 nan 0.000 0.446 120 P HA 0.073 nan 4.420 nan 0.000 0.269 120 P C 0.035 177.347 177.300 0.021 0.000 1.209 120 P CA -0.247 62.867 63.100 0.024 0.000 0.776 120 P CB 0.356 32.065 31.700 0.015 0.000 0.876 121 c N 0.000 118.579 118.600 -0.034 0.000 2.653 121 c HA 0.000 4.570 4.570 0.000 0.000 0.325 121 c CA 0.000 56.303 56.329 -0.044 0.000 1.963 121 c CB 0.000 42.448 42.510 -0.103 0.000 2.134 121 c HN 0.000 nan 8.230 nan 0.000 0.568