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 2a9m_1_I DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESXGG NLVQPGGSLR LScAASGXFT FGSXXXXXFS MSWVRQAPGG DATA SEQUENCE GLEWVAGLSA RXXXSSLTHY ADSVKGRFTI SRDNAKNSVY LQMNSLRVED DATA SEQUENCE TAVYYcARRS YDSSGYXXXX XXXXXXXXWG HFYSYMDVWG QGTLVTVS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.034 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 V N -0.054 119.877 119.914 0.029 0.000 2.508 2 V HA 0.803 4.923 4.120 -0.000 0.000 0.281 2 V C -0.147 175.964 176.094 0.028 0.000 1.041 2 V CA 0.600 62.939 62.300 0.066 0.000 1.016 2 V CB 0.682 32.447 31.823 -0.095 0.000 0.984 2 V HN 1.199 nan 8.190 nan 0.000 0.478 3 Q N 4.510 124.368 119.800 0.097 0.000 2.575 3 Q HA 0.770 5.109 4.340 -0.000 0.000 0.290 3 Q C -1.870 174.142 176.000 0.019 0.000 0.963 3 Q CA -1.160 54.661 55.803 0.031 0.000 0.783 3 Q CB 2.487 31.231 28.738 0.010 0.000 1.467 3 Q HN 0.690 nan 8.270 nan 0.000 0.402 4 L N 1.486 122.687 121.223 -0.037 0.000 2.362 4 L HA 0.771 5.111 4.340 -0.000 0.000 0.275 4 L C -0.706 176.144 176.870 -0.033 0.000 0.998 4 L CA -1.272 53.509 54.840 -0.098 0.000 0.820 4 L CB 2.204 44.167 42.059 -0.160 0.000 1.270 4 L HN 0.642 nan 8.230 nan 0.000 0.415 5 V N -0.399 119.496 119.914 -0.031 0.000 2.487 5 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 5 V C -0.409 175.707 176.094 0.037 0.000 1.028 5 V CA -0.542 61.767 62.300 0.015 0.000 0.860 5 V CB 1.702 33.532 31.823 0.012 0.000 0.991 5 V HN 0.786 nan 8.190 nan 0.000 0.427 6 E N 2.943 123.188 120.200 0.076 0.000 2.232 6 E HA 0.840 5.190 4.350 -0.000 0.000 0.265 6 E C -0.292 176.370 176.600 0.104 0.000 1.001 6 E CA -0.427 56.043 56.400 0.116 0.000 0.870 6 E CB 2.079 31.878 29.700 0.165 0.000 1.175 6 E HN 1.103 nan 8.360 nan 0.000 0.407 10 G N 0.152 108.950 108.800 -0.004 0.000 2.441 10 G HA2 0.459 4.418 3.960 -0.000 0.000 0.243 10 G HA3 0.459 4.418 3.960 -0.000 0.000 0.243 10 G C -0.371 174.522 174.900 -0.011 0.000 1.281 10 G CA 0.440 45.534 45.100 -0.011 0.000 0.854 10 G HN 0.469 nan 8.290 nan 0.000 0.560 11 N N -0.254 118.434 118.700 -0.020 0.000 3.185 11 N HA 0.254 4.994 4.740 -0.000 0.000 0.238 11 N C -1.535 173.967 175.510 -0.014 0.000 1.451 11 N CA -0.956 52.085 53.050 -0.016 0.000 0.888 11 N CB 1.340 39.812 38.487 -0.026 0.000 1.413 11 N HN 0.444 nan 8.380 nan 0.000 0.511 12 L N 2.669 123.887 121.223 -0.009 0.000 2.319 12 L HA 0.563 4.903 4.340 -0.000 0.000 0.280 12 L C -0.879 175.982 176.870 -0.015 0.000 1.099 12 L CA -0.040 54.796 54.840 -0.006 0.000 0.828 12 L CB 0.603 42.662 42.059 -0.001 0.000 1.150 12 L HN 0.299 nan 8.230 nan 0.000 0.442 13 V N 2.080 121.985 119.914 -0.016 0.000 3.040 13 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 13 V C -0.351 175.736 176.094 -0.012 0.000 1.115 13 V CA -1.021 61.266 62.300 -0.022 0.000 0.998 13 V CB 1.612 33.412 31.823 -0.039 0.000 1.042 13 V HN 0.739 nan 8.190 nan 0.000 0.433 14 Q N 2.055 121.847 119.800 -0.013 0.000 2.306 14 Q HA 0.494 4.834 4.340 -0.000 0.000 0.241 14 Q C -2.584 173.413 176.000 -0.005 0.000 0.948 14 Q CA -1.537 54.262 55.803 -0.007 0.000 0.886 14 Q CB 0.701 29.434 28.738 -0.008 0.000 1.227 14 Q HN 0.609 nan 8.270 nan 0.000 0.457 15 P HA -0.014 nan 4.420 nan 0.000 0.261 15 P C 0.323 177.623 177.300 0.000 0.000 1.173 15 P CA 1.456 64.559 63.100 0.006 0.000 0.760 15 P CB 0.418 32.123 31.700 0.008 0.000 0.783 16 G N 1.838 110.640 108.800 0.002 0.000 2.217 16 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.246 16 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.246 16 G C 0.680 175.571 174.900 -0.014 0.000 0.990 16 G CA -0.074 45.024 45.100 -0.004 0.000 0.627 16 G HN 0.880 nan 8.290 nan 0.000 0.522 17 G N -0.153 108.635 108.800 -0.020 0.000 2.553 17 G HA2 0.697 4.657 3.960 -0.000 0.000 0.278 17 G HA3 0.697 4.657 3.960 -0.000 0.000 0.278 17 G C 0.332 175.200 174.900 -0.053 0.000 1.349 17 G CA 1.040 46.119 45.100 -0.035 0.000 1.037 17 G HN 1.801 nan 8.290 nan 0.000 0.508 18 S N -1.809 113.846 115.700 -0.074 0.000 2.588 18 S HA 0.784 5.254 4.470 -0.000 0.000 0.275 18 S C -1.138 173.378 174.600 -0.139 0.000 1.130 18 S CA -0.826 57.306 58.200 -0.114 0.000 0.855 18 S CB 1.980 65.116 63.200 -0.106 0.000 1.116 18 S HN 0.623 nan 8.310 nan 0.000 0.472 19 L N 0.817 121.917 121.223 -0.204 0.000 2.505 19 L HA 0.592 4.931 4.340 -0.000 0.000 0.259 19 L C -0.895 175.816 176.870 -0.266 0.000 0.952 19 L CA -0.605 54.106 54.840 -0.214 0.000 0.840 19 L CB 2.617 44.531 42.059 -0.241 0.000 1.358 19 L HN 0.913 nan 8.230 nan 0.000 0.409 20 R N 3.055 123.436 120.500 -0.198 0.000 2.387 20 R HA 0.728 5.068 4.340 -0.000 0.000 0.314 20 R C -1.597 174.625 176.300 -0.130 0.000 0.958 20 R CA -0.494 55.498 56.100 -0.179 0.000 0.846 20 R CB 1.233 31.465 30.300 -0.115 0.000 1.147 20 R HN 0.522 nan 8.270 nan 0.000 0.447 21 L N 3.133 124.251 121.223 -0.176 0.000 2.325 21 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 21 L C -0.008 176.953 176.870 0.152 0.000 1.023 21 L CA -0.857 53.944 54.840 -0.064 0.000 0.811 21 L CB 1.954 43.874 42.059 -0.232 0.000 1.249 21 L HN 0.737 nan 8.230 nan 0.000 0.431 22 S N 0.390 116.228 115.700 0.230 0.000 2.578 22 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 22 S C -0.699 174.013 174.600 0.186 0.000 1.091 22 S CA -0.782 57.520 58.200 0.171 0.000 1.032 22 S CB 1.943 65.261 63.200 0.197 0.000 1.064 22 S HN 0.712 nan 8.310 nan 0.000 0.508 23 c N 2.626 121.256 118.600 0.049 0.000 2.789 23 c HA 0.771 5.341 4.570 -0.000 0.000 0.324 23 c C 0.038 174.150 174.090 0.037 0.000 1.042 23 c CA -0.180 56.190 56.329 0.069 0.000 1.396 23 c CB -0.845 41.686 42.510 0.036 0.000 1.870 23 c HN 1.134 nan 8.230 nan 0.000 0.470 24 A N 4.458 127.261 122.820 -0.028 0.000 2.260 24 A HA 0.812 5.132 4.320 -0.000 0.000 0.314 24 A C 0.378 177.853 177.584 -0.182 0.000 1.257 24 A CA 0.132 52.127 52.037 -0.069 0.000 0.871 24 A CB 0.723 19.698 19.000 -0.041 0.000 1.166 24 A HN 1.626 nan 8.150 nan 0.000 0.522 25 A N 2.326 124.951 122.820 -0.326 0.000 2.322 25 A HA 0.737 5.057 4.320 -0.000 0.000 0.269 25 A C 0.555 177.894 177.584 -0.407 0.000 1.094 25 A CA 0.290 51.961 52.037 -0.610 0.000 0.807 25 A CB 0.246 18.480 19.000 -1.277 0.000 1.047 25 A HN 2.077 nan 8.150 nan 0.000 0.487 26 S N 0.167 115.666 115.700 -0.336 0.000 2.546 26 S HA 0.818 5.287 4.470 -0.000 0.000 0.274 26 S C -0.001 174.561 174.600 -0.063 0.000 1.121 26 S CA 0.205 58.292 58.200 -0.188 0.000 0.887 26 S CB 1.029 64.178 63.200 -0.085 0.000 1.094 26 S HN 2.804 nan 8.310 nan 0.000 0.474 30 T N 1.638 116.273 114.554 0.135 0.000 2.743 30 T HA 0.308 4.657 4.350 -0.000 0.000 0.292 30 T C 0.368 175.235 174.700 0.279 0.000 0.972 30 T CA -0.461 61.665 62.100 0.044 0.000 0.967 30 T CB 0.239 69.157 68.868 0.083 0.000 0.926 30 T HN 0.714 nan 8.240 nan 0.000 0.459 31 F N 3.499 123.366 119.950 -0.139 0.000 2.171 31 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 31 F C 2.308 178.246 175.800 0.231 0.000 1.090 31 F CA 0.886 58.924 58.000 0.063 0.000 1.293 31 F CB -0.017 38.907 39.000 -0.126 0.000 1.013 31 F HN 0.790 nan 8.300 nan 0.000 0.486 32 G N -0.608 108.357 108.800 0.274 0.000 2.498 32 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 32 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 32 G C 0.928 175.883 174.900 0.093 0.000 1.119 32 G CA 0.613 45.781 45.100 0.113 0.000 0.766 32 G HN 0.329 nan 8.290 nan 0.000 0.552 40 S N 1.139 116.943 115.700 0.174 0.000 2.632 40 S HA 0.874 5.343 4.470 -0.000 0.000 0.267 40 S C -0.339 174.315 174.600 0.089 0.000 1.276 40 S CA -0.233 58.015 58.200 0.080 0.000 0.998 40 S CB 0.569 63.798 63.200 0.048 0.000 0.953 40 S HN 0.711 nan 8.310 nan 0.000 0.547 41 M N -0.647 118.963 119.600 0.015 0.000 2.622 41 M HA 0.813 5.293 4.480 -0.000 0.000 0.276 41 M C -0.955 175.343 176.300 -0.003 0.000 1.265 41 M CA -0.502 54.784 55.300 -0.023 0.000 0.850 41 M CB 1.434 33.968 32.600 -0.111 0.000 1.720 41 M HN 0.239 nan 8.290 nan 0.000 0.465 42 S N -0.222 115.435 115.700 -0.071 0.000 2.570 42 S HA 0.774 5.244 4.470 -0.000 0.000 0.286 42 S C -1.989 172.484 174.600 -0.213 0.000 1.099 42 S CA -0.553 57.672 58.200 0.042 0.000 0.913 42 S CB 1.000 64.368 63.200 0.279 0.000 1.085 42 S HN 0.684 nan 8.310 nan 0.000 0.480 43 W N 1.339 122.619 121.300 -0.033 0.000 2.433 43 W HA 0.660 5.320 4.660 -0.000 0.000 0.315 43 W C -0.792 175.700 176.519 -0.045 0.000 1.087 43 W CA -0.478 56.868 57.345 0.002 0.000 1.205 43 W CB 1.109 30.596 29.460 0.044 0.000 1.288 43 W HN 0.277 nan 8.180 nan 0.000 0.504 44 V N 4.744 124.850 119.914 0.320 0.000 2.588 44 V HA 0.559 4.679 4.120 -0.000 0.000 0.304 44 V C -0.071 176.193 176.094 0.283 0.000 1.042 44 V CA -1.278 61.204 62.300 0.303 0.000 0.877 44 V CB 1.640 33.714 31.823 0.418 0.000 0.996 44 V HN 0.567 nan 8.190 nan 0.000 0.425 45 R N 4.064 124.621 120.500 0.095 0.000 2.832 45 R HA 0.785 5.125 4.340 -0.000 0.000 0.271 45 R C -1.219 175.053 176.300 -0.046 0.000 0.996 45 R CA -0.764 55.210 56.100 -0.210 0.000 0.977 45 R CB 2.406 32.382 30.300 -0.539 0.000 1.168 45 R HN 0.724 nan 8.270 nan 0.000 0.482 46 Q N 1.981 121.709 119.800 -0.120 0.000 2.275 46 Q HA 0.444 4.784 4.340 -0.000 0.000 0.258 46 Q C -1.450 174.525 176.000 -0.042 0.000 0.960 46 Q CA -0.495 55.307 55.803 -0.002 0.000 0.801 46 Q CB 2.187 31.002 28.738 0.128 0.000 1.302 46 Q HN 0.873 nan 8.270 nan 0.000 0.433 47 A N 4.178 126.988 122.820 -0.017 0.000 2.310 47 A HA 0.633 4.953 4.320 -0.000 0.000 0.260 47 A C -2.286 175.306 177.584 0.013 0.000 1.112 47 A CA -1.021 51.014 52.037 -0.004 0.000 0.804 47 A CB -0.270 18.734 19.000 0.007 0.000 1.081 47 A HN 0.600 nan 8.150 nan 0.000 0.499 48 P HA 0.296 nan 4.420 nan 0.000 0.276 48 P C 0.628 177.941 177.300 0.022 0.000 1.253 48 P CA 1.312 64.424 63.100 0.021 0.000 0.766 48 P CB 0.501 32.213 31.700 0.020 0.000 0.845 49 G N 2.497 111.312 108.800 0.024 0.000 2.233 49 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.270 49 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.270 49 G C 0.556 175.470 174.900 0.024 0.000 1.011 49 G CA 0.068 45.182 45.100 0.023 0.000 0.762 49 G HN 0.882 nan 8.290 nan 0.000 0.511 50 G N -1.096 107.722 108.800 0.029 0.000 2.531 50 G HA2 0.807 4.766 3.960 -0.000 0.000 0.313 50 G HA3 0.807 4.766 3.960 -0.000 0.000 0.313 50 G C 0.593 175.518 174.900 0.041 0.000 1.238 50 G CA 0.090 45.209 45.100 0.032 0.000 0.994 50 G HN 1.062 nan 8.290 nan 0.000 0.493 51 G N -1.533 107.294 108.800 0.046 0.000 2.511 51 G HA2 0.480 4.440 3.960 -0.000 0.000 0.316 51 G HA3 0.480 4.440 3.960 -0.000 0.000 0.316 51 G C -0.694 174.255 174.900 0.081 0.000 1.210 51 G CA -0.632 44.501 45.100 0.055 0.000 0.969 51 G HN 0.414 nan 8.290 nan 0.000 0.492 52 L N 0.394 121.676 121.223 0.099 0.000 2.426 52 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 52 L C 0.479 177.449 176.870 0.167 0.000 1.169 52 L CA 0.018 54.951 54.840 0.155 0.000 0.836 52 L CB 1.107 43.266 42.059 0.166 0.000 1.112 52 L HN 0.689 nan 8.230 nan 0.000 0.465 53 E N 2.982 123.297 120.200 0.193 0.000 2.281 53 E HA 0.097 4.447 4.350 -0.000 0.000 0.266 53 E C -1.572 175.178 176.600 0.251 0.000 0.893 53 E CA -0.741 55.776 56.400 0.195 0.000 0.798 53 E CB 0.780 30.552 29.700 0.119 0.000 1.245 53 E HN 0.517 nan 8.360 nan 0.000 0.410 54 W N 5.469 126.852 121.300 0.138 0.000 2.210 54 W HA 0.209 4.869 4.660 -0.000 0.000 0.330 54 W C -0.329 176.286 176.519 0.160 0.000 1.334 54 W CA 0.212 57.649 57.345 0.153 0.000 1.227 54 W CB 1.161 30.691 29.460 0.117 0.000 1.178 54 W HN 0.408 nan 8.180 nan 0.000 0.560 55 V N 4.355 123.797 119.914 -0.787 0.000 3.159 55 V HA 0.498 4.618 4.120 -0.000 0.000 0.234 55 V C 0.440 175.884 176.094 -1.083 0.000 1.313 55 V CA 0.734 62.668 62.300 -0.611 0.000 1.271 55 V CB 0.085 31.868 31.823 -0.067 0.000 1.053 55 V HN 0.726 nan 8.190 nan 0.000 0.476 56 A N -1.304 120.751 122.820 -1.275 0.000 2.601 56 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 56 A C -0.541 176.940 177.584 -0.172 0.000 1.075 56 A CA 0.125 51.737 52.037 -0.708 0.000 0.671 56 A CB 1.503 20.456 19.000 -0.078 0.000 1.277 56 A HN 0.639 nan 8.150 nan 0.000 0.417 57 G N -0.554 108.334 108.800 0.147 0.000 2.704 57 G HA2 0.624 4.584 3.960 -0.000 0.000 0.293 57 G HA3 0.624 4.584 3.960 -0.000 0.000 0.293 57 G C -1.974 173.010 174.900 0.139 0.000 1.421 57 G CA -0.460 44.832 45.100 0.320 0.000 0.870 57 G HN 0.996 nan 8.290 nan 0.000 0.492 58 L N 1.410 122.699 121.223 0.110 0.000 2.410 58 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 58 L C 0.757 177.647 176.870 0.034 0.000 0.983 58 L CA -0.828 54.029 54.840 0.028 0.000 0.822 58 L CB 2.175 44.227 42.059 -0.012 0.000 1.285 58 L HN 0.818 nan 8.230 nan 0.000 0.409 59 S N 2.827 118.544 115.700 0.028 0.000 2.645 59 S HA 0.462 4.932 4.470 -0.000 0.000 0.266 59 S C 0.871 175.460 174.600 -0.017 0.000 1.258 59 S CA 0.138 58.353 58.200 0.024 0.000 0.990 59 S CB 1.792 65.014 63.200 0.038 0.000 0.967 59 S HN 0.754 nan 8.310 nan 0.000 0.556 60 A N 1.904 124.705 122.820 -0.032 0.000 1.843 60 A HA 0.202 4.522 4.320 -0.000 0.000 0.213 60 A C 1.534 179.083 177.584 -0.058 0.000 1.202 60 A CA 0.453 52.460 52.037 -0.049 0.000 0.607 60 A CB -0.721 18.230 19.000 -0.082 0.000 0.847 60 A HN 0.855 nan 8.150 nan 0.000 0.445 66 S N 0.864 116.559 115.700 -0.009 0.000 2.945 66 S HA 0.371 4.841 4.470 -0.000 0.000 0.227 66 S C -0.112 174.471 174.600 -0.029 0.000 1.353 66 S CA -0.536 57.656 58.200 -0.014 0.000 1.236 66 S CB -1.035 62.164 63.200 -0.002 0.000 1.069 66 S HN 0.431 nan 8.310 nan 0.000 0.509 67 L N 2.860 124.055 121.223 -0.046 0.000 2.360 67 L HA 0.318 4.658 4.340 -0.000 0.000 0.276 67 L C 0.902 177.632 176.870 -0.232 0.000 1.121 67 L CA -0.265 54.507 54.840 -0.115 0.000 0.845 67 L CB 0.308 42.327 42.059 -0.068 0.000 1.143 67 L HN 0.270 nan 8.230 nan 0.000 0.452 68 T N -0.974 113.379 114.554 -0.334 0.000 2.912 68 T HA 0.605 4.954 4.350 -0.000 0.000 0.288 68 T C -0.498 173.750 174.700 -0.754 0.000 1.030 68 T CA -0.902 60.950 62.100 -0.415 0.000 1.020 68 T CB 1.843 70.591 68.868 -0.199 0.000 1.056 68 T HN 0.487 nan 8.240 nan 0.000 0.480 69 H N 0.211 119.125 119.070 -0.260 0.000 2.895 69 H HA 0.466 5.022 4.556 -0.000 0.000 0.373 69 H C -1.574 173.558 175.328 -0.326 0.000 1.174 69 H CA -0.564 55.432 56.048 -0.087 0.000 1.144 69 H CB 1.831 31.693 29.762 0.166 0.000 1.793 69 H HN 0.695 nan 8.280 nan 0.000 0.551 70 Y N -0.480 120.066 120.300 0.410 0.000 2.524 70 Y HA 0.493 5.043 4.550 -0.000 0.000 0.347 70 Y C 0.176 176.221 175.900 0.242 0.000 1.005 70 Y CA -1.045 57.149 58.100 0.157 0.000 1.025 70 Y CB 1.836 40.322 38.460 0.044 0.000 1.275 70 Y HN 0.789 nan 8.280 nan 0.000 0.460 71 A N 1.066 124.023 122.820 0.227 0.000 2.386 71 A HA 0.192 4.512 4.320 -0.000 0.000 0.248 71 A C 0.499 178.167 177.584 0.140 0.000 1.082 71 A CA -0.222 51.981 52.037 0.276 0.000 0.789 71 A CB 0.146 19.252 19.000 0.177 0.000 1.025 71 A HN 0.916 nan 8.150 nan 0.000 0.490 72 D N 0.845 121.321 120.400 0.126 0.000 2.133 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 72 D C 2.275 178.571 176.300 -0.006 0.000 0.997 72 D CA 2.319 56.356 54.000 0.061 0.000 0.840 72 D CB -0.263 40.572 40.800 0.058 0.000 0.947 72 D HN 0.663 nan 8.370 nan 0.000 0.452 73 S N -0.740 114.948 115.700 -0.020 0.000 2.469 73 S HA -0.088 4.382 4.470 -0.000 0.000 0.238 73 S C 1.754 176.236 174.600 -0.197 0.000 0.998 73 S CA 0.664 58.819 58.200 -0.075 0.000 0.957 73 S CB 0.002 63.173 63.200 -0.048 0.000 0.764 73 S HN 0.152 nan 8.310 nan 0.000 0.514 74 V N 0.106 119.861 119.914 -0.265 0.000 3.562 74 V HA 0.314 4.434 4.120 -0.000 0.000 0.270 74 V C 0.706 176.540 176.094 -0.433 0.000 1.418 74 V CA -0.279 61.669 62.300 -0.587 0.000 1.033 74 V CB 0.237 31.623 31.823 -0.728 0.000 0.820 74 V HN 0.361 nan 8.190 nan 0.000 0.441 75 K N 0.733 121.015 120.400 -0.197 0.000 2.451 75 K HA 0.346 4.666 4.320 -0.000 0.000 0.280 75 K C 1.190 177.675 176.600 -0.192 0.000 1.020 75 K CA 1.161 57.352 56.287 -0.160 0.000 1.008 75 K CB 0.455 32.962 32.500 0.013 0.000 0.917 75 K HN 0.379 nan 8.250 nan 0.000 0.478 76 G N 3.666 112.312 108.800 -0.257 0.000 2.195 76 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 76 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 76 G C 0.752 175.567 174.900 -0.143 0.000 0.984 76 G CA 0.469 45.468 45.100 -0.169 0.000 0.633 76 G HN 0.718 nan 8.290 nan 0.000 0.525 77 R N -1.446 118.964 120.500 -0.151 0.000 2.383 77 R HA 0.409 4.749 4.340 -0.000 0.000 0.205 77 R C 0.195 176.614 176.300 0.199 0.000 0.875 77 R CA 0.024 56.128 56.100 0.007 0.000 1.039 77 R CB 0.404 30.722 30.300 0.030 0.000 1.267 77 R HN 0.224 nan 8.270 nan 0.000 0.635 78 F N 0.541 120.313 119.950 -0.297 0.000 2.425 78 F HA 0.512 5.038 4.527 -0.000 0.000 0.331 78 F C 0.457 176.031 175.800 -0.377 0.000 1.085 78 F CA -1.350 56.479 58.000 -0.285 0.000 1.028 78 F CB 1.846 40.725 39.000 -0.201 0.000 1.177 78 F HN -0.320 nan 8.300 nan 0.000 0.487 79 T N 3.901 118.446 114.554 -0.015 0.000 2.971 79 T HA 0.661 5.011 4.350 -0.000 0.000 0.304 79 T C -0.825 173.944 174.700 0.115 0.000 1.038 79 T CA -0.432 61.705 62.100 0.063 0.000 1.007 79 T CB 0.532 69.394 68.868 -0.010 0.000 1.055 79 T HN 0.379 nan 8.240 nan 0.000 0.451 80 I N 4.315 125.033 120.570 0.247 0.000 2.428 80 I HA 0.563 4.733 4.170 -0.000 0.000 0.296 80 I C 0.376 176.579 176.117 0.143 0.000 0.985 80 I CA -0.546 60.858 61.300 0.174 0.000 1.260 80 I CB 1.856 39.979 38.000 0.205 0.000 1.389 80 I HN 0.772 nan 8.210 nan 0.000 0.484 81 S N 5.651 121.442 115.700 0.153 0.000 2.569 81 S HA 0.695 5.165 4.470 -0.000 0.000 0.280 81 S C -0.737 173.953 174.600 0.149 0.000 1.111 81 S CA -1.070 57.210 58.200 0.133 0.000 0.887 81 S CB 2.237 65.510 63.200 0.121 0.000 1.095 81 S HN 0.759 nan 8.310 nan 0.000 0.476 82 R N 0.593 121.143 120.500 0.083 0.000 2.664 82 R HA 0.635 4.974 4.340 -0.000 0.000 0.286 82 R C -1.682 174.678 176.300 0.100 0.000 0.967 82 R CA -0.550 55.573 56.100 0.037 0.000 0.933 82 R CB 1.441 31.703 30.300 -0.063 0.000 1.146 82 R HN 0.634 nan 8.270 nan 0.000 0.468 83 D N 2.096 122.569 120.400 0.122 0.000 2.440 83 D HA 0.185 4.825 4.640 -0.000 0.000 0.252 83 D C -0.377 175.974 176.300 0.084 0.000 1.180 83 D CA -0.441 53.648 54.000 0.147 0.000 0.894 83 D CB 1.114 42.103 40.800 0.315 0.000 1.111 83 D HN 0.768 nan 8.370 nan 0.000 0.544 84 N N 1.661 120.393 118.700 0.054 0.000 2.166 84 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 84 N C 1.808 177.340 175.510 0.038 0.000 1.019 84 N CA 1.188 54.261 53.050 0.039 0.000 0.856 84 N CB 0.270 38.773 38.487 0.027 0.000 0.993 84 N HN 0.430 nan 8.380 nan 0.000 0.426 85 A N 1.438 124.284 122.820 0.042 0.000 1.933 85 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 85 A C 1.849 179.457 177.584 0.041 0.000 1.175 85 A CA 1.365 53.423 52.037 0.036 0.000 0.628 85 A CB -0.130 18.891 19.000 0.035 0.000 0.814 85 A HN 0.196 nan 8.150 nan 0.000 0.444 86 K N -1.411 119.028 120.400 0.066 0.000 2.404 86 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 86 K C 0.194 176.818 176.600 0.040 0.000 1.023 86 K CA 0.301 56.630 56.287 0.070 0.000 1.094 86 K CB 0.167 32.750 32.500 0.137 0.000 0.841 86 K HN 0.410 nan 8.250 nan 0.000 0.523 87 N N 1.510 120.232 118.700 0.035 0.000 2.738 87 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 87 N C -1.410 174.138 175.510 0.063 0.000 1.047 87 N CA 0.897 53.959 53.050 0.019 0.000 0.707 87 N CB -1.169 37.283 38.487 -0.057 0.000 0.937 87 N HN 0.372 nan 8.380 nan 0.000 0.545 88 S N -2.587 113.159 115.700 0.078 0.000 2.638 88 S HA 0.843 5.312 4.470 -0.000 0.000 0.274 88 S C -0.721 173.795 174.600 -0.140 0.000 1.157 88 S CA -0.506 57.715 58.200 0.034 0.000 0.826 88 S CB 2.654 65.762 63.200 -0.153 0.000 1.139 88 S HN 0.169 nan 8.310 nan 0.000 0.474 89 V N 1.493 121.259 119.914 -0.247 0.000 2.789 89 V HA 0.596 4.716 4.120 -0.000 0.000 0.311 89 V C -1.756 174.164 176.094 -0.291 0.000 1.073 89 V CA -0.606 61.545 62.300 -0.248 0.000 0.921 89 V CB 1.658 33.325 31.823 -0.260 0.000 1.009 89 V HN 0.923 nan 8.190 nan 0.000 0.426 90 Y N 3.534 123.951 120.300 0.196 0.000 2.468 90 Y HA 0.748 5.298 4.550 -0.000 0.000 0.342 90 Y C -0.340 175.576 175.900 0.028 0.000 1.021 90 Y CA -0.968 57.214 58.100 0.137 0.000 1.079 90 Y CB 1.928 40.405 38.460 0.029 0.000 1.226 90 Y HN 0.485 nan 8.280 nan 0.000 0.460 91 L N 3.063 124.220 121.223 -0.110 0.000 2.345 91 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 91 L C -0.882 175.734 176.870 -0.425 0.000 0.999 91 L CA -0.708 53.828 54.840 -0.506 0.000 0.849 91 L CB 1.120 42.327 42.059 -1.420 0.000 1.220 91 L HN 0.629 nan 8.230 nan 0.000 0.422 92 Q N 4.919 124.549 119.800 -0.285 0.000 2.294 92 Q HA 0.515 4.855 4.340 -0.000 0.000 0.257 92 Q C -1.289 174.449 176.000 -0.437 0.000 0.955 92 Q CA 0.448 56.077 55.803 -0.289 0.000 0.936 92 Q CB 0.919 29.557 28.738 -0.166 0.000 1.188 92 Q HN 0.668 nan 8.270 nan 0.000 0.420 93 M N 4.073 123.327 119.600 -0.577 0.000 2.114 93 M HA 0.482 4.962 4.480 -0.000 0.000 0.332 93 M C -0.685 175.403 176.300 -0.353 0.000 1.014 93 M CA -0.597 54.209 55.300 -0.824 0.000 0.956 93 M CB 1.410 33.272 32.600 -1.231 0.000 1.551 93 M HN 0.450 nan 8.290 nan 0.000 0.427 94 N N 0.602 119.225 118.700 -0.129 0.000 2.362 94 N HA 0.409 5.149 4.740 -0.000 0.000 0.299 94 N C -0.408 175.117 175.510 0.025 0.000 1.170 94 N CA -0.397 52.622 53.050 -0.053 0.000 0.825 94 N CB 1.896 40.356 38.487 -0.044 0.000 1.299 94 N HN 0.690 nan 8.380 nan 0.000 0.502 95 S N -0.041 115.659 115.700 0.000 0.000 3.550 95 S HA -0.185 4.285 4.470 -0.000 0.000 0.372 95 S C 0.206 174.833 174.600 0.045 0.000 0.966 95 S CA 0.153 58.361 58.200 0.014 0.000 1.229 95 S CB -1.546 61.660 63.200 0.011 0.000 0.917 95 S HN 0.387 nan 8.310 nan 0.000 0.496 96 L N 1.228 122.474 121.223 0.038 0.000 2.456 96 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 96 L C 1.205 178.108 176.870 0.056 0.000 1.189 96 L CA 0.431 55.314 54.840 0.071 0.000 0.846 96 L CB 0.356 42.428 42.059 0.021 0.000 1.111 96 L HN 0.331 nan 8.230 nan 0.000 0.475 97 R N 1.891 122.436 120.500 0.075 0.000 2.720 97 R HA 0.286 4.626 4.340 -0.000 0.000 0.272 97 R C 0.921 177.256 176.300 0.059 0.000 0.991 97 R CA -0.923 55.208 56.100 0.052 0.000 1.010 97 R CB 1.525 31.850 30.300 0.041 0.000 1.141 97 R HN 0.370 nan 8.270 nan 0.000 0.494 98 V N 1.831 121.771 119.914 0.042 0.000 2.370 98 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 98 V C 1.353 177.479 176.094 0.054 0.000 1.068 98 V CA 2.019 64.344 62.300 0.042 0.000 1.061 98 V CB -0.458 31.383 31.823 0.029 0.000 0.656 98 V HN 0.732 nan 8.190 nan 0.000 0.455 99 E N -0.301 119.929 120.200 0.051 0.000 2.516 99 E HA -0.109 4.240 4.350 -0.000 0.000 0.199 99 E C 1.431 178.079 176.600 0.081 0.000 1.069 99 E CA 0.619 57.050 56.400 0.052 0.000 0.876 99 E CB -0.202 29.518 29.700 0.034 0.000 0.843 99 E HN 0.604 nan 8.360 nan 0.000 0.530 100 D N 0.279 120.754 120.400 0.125 0.000 2.349 100 D HA -0.023 4.617 4.640 -0.000 0.000 0.215 100 D C -0.031 176.428 176.300 0.264 0.000 1.016 100 D CA 0.406 54.547 54.000 0.236 0.000 0.870 100 D CB 0.047 41.032 40.800 0.309 0.000 0.917 100 D HN 0.023 nan 8.370 nan 0.000 0.524 101 T N 1.650 116.297 114.554 0.155 0.000 2.792 101 T HA 0.377 4.726 4.350 -0.000 0.000 0.286 101 T C 0.208 174.971 174.700 0.105 0.000 0.970 101 T CA 0.134 62.314 62.100 0.133 0.000 1.187 101 T CB 0.516 69.430 68.868 0.076 0.000 0.915 101 T HN 0.147 nan 8.240 nan 0.000 0.529 102 A N 3.277 126.177 122.820 0.134 0.000 2.567 102 A HA 0.578 4.897 4.320 -0.000 0.000 0.291 102 A C -0.897 176.683 177.584 -0.006 0.000 1.048 102 A CA -0.848 51.170 52.037 -0.030 0.000 0.661 102 A CB 0.854 19.674 19.000 -0.300 0.000 1.288 102 A HN 0.539 nan 8.150 nan 0.000 0.424 103 V N 1.445 121.287 119.914 -0.120 0.000 2.488 103 V HA 0.317 4.436 4.120 -0.000 0.000 0.277 103 V C -0.921 174.958 176.094 -0.358 0.000 1.046 103 V CA 0.295 62.487 62.300 -0.179 0.000 0.986 103 V CB 0.010 31.667 31.823 -0.278 0.000 0.989 103 V HN 0.626 nan 8.190 nan 0.000 0.475 104 Y N 4.564 124.765 120.300 -0.166 0.000 2.328 104 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 104 Y C -0.138 175.744 175.900 -0.030 0.000 1.008 104 Y CA -0.580 57.524 58.100 0.007 0.000 1.129 104 Y CB 0.982 39.530 38.460 0.146 0.000 1.185 104 Y HN 0.526 nan 8.280 nan 0.000 0.476 105 Y N 2.127 122.663 120.300 0.393 0.000 2.387 105 Y HA 0.512 5.062 4.550 -0.000 0.000 0.336 105 Y C 0.339 176.296 175.900 0.096 0.000 1.067 105 Y CA -1.120 57.151 58.100 0.285 0.000 1.114 105 Y CB 1.234 39.926 38.460 0.387 0.000 1.208 105 Y HN 0.695 nan 8.280 nan 0.000 0.458 106 c N 0.984 119.536 118.600 -0.080 0.000 2.397 106 c HA 1.012 5.582 4.570 -0.000 0.000 0.343 106 c C -0.182 173.647 174.090 -0.434 0.000 1.188 106 c CA -0.702 55.241 56.329 -0.643 0.000 1.992 106 c CB 0.316 42.132 42.510 -1.156 0.000 2.358 106 c HN 1.001 nan 8.230 nan 0.000 0.518 107 A N 2.693 125.188 122.820 -0.542 0.000 2.574 107 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 107 A C -0.730 176.623 177.584 -0.385 0.000 1.062 107 A CA -0.584 51.056 52.037 -0.662 0.000 0.686 107 A CB 1.171 19.335 19.000 -1.393 0.000 1.285 107 A HN 1.059 nan 8.150 nan 0.000 0.403 108 R N 1.814 122.103 120.500 -0.352 0.000 2.308 108 R HA 0.342 4.682 4.340 -0.000 0.000 0.305 108 R C -0.607 175.543 176.300 -0.251 0.000 1.053 108 R CA -0.318 55.659 56.100 -0.206 0.000 0.957 108 R CB 0.485 30.528 30.300 -0.428 0.000 1.022 108 R HN 0.801 nan 8.270 nan 0.000 0.461 109 R N 1.715 122.144 120.500 -0.119 0.000 2.357 109 R HA 0.078 4.418 4.340 -0.000 0.000 0.296 109 R C 0.459 176.683 176.300 -0.128 0.000 1.052 109 R CA -0.164 55.849 56.100 -0.145 0.000 0.988 109 R CB 1.189 31.452 30.300 -0.063 0.000 1.025 109 R HN 0.804 nan 8.270 nan 0.000 0.469 110 S N 1.078 116.553 115.700 -0.375 0.000 2.563 110 S HA -0.132 4.338 4.470 -0.000 0.000 0.269 110 S C 1.799 176.373 174.600 -0.043 0.000 1.364 110 S CA 0.167 58.179 58.200 -0.313 0.000 1.010 110 S CB 0.142 62.850 63.200 -0.820 0.000 0.877 110 S HN 0.662 nan 8.310 nan 0.000 0.549 111 Y N -0.054 120.276 120.300 0.050 0.000 2.053 111 Y HA -0.138 4.412 4.550 -0.000 0.000 0.277 111 Y C 2.921 178.708 175.900 -0.190 0.000 1.159 111 Y CA 2.741 60.778 58.100 -0.105 0.000 1.125 111 Y CB -2.109 36.284 38.460 -0.111 0.000 0.969 111 Y HN 1.041 nan 8.280 nan 0.000 0.492 112 D N -0.663 119.578 120.400 -0.265 0.000 2.123 112 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 112 D C 2.112 178.248 176.300 -0.274 0.000 0.992 112 D CA 1.837 55.549 54.000 -0.480 0.000 0.833 112 D CB -1.041 39.142 40.800 -1.029 0.000 0.954 112 D HN 0.558 nan 8.370 nan 0.000 0.455 113 S N 0.001 115.596 115.700 -0.176 0.000 2.500 113 S HA -0.016 4.453 4.470 -0.000 0.000 0.239 113 S C 1.952 176.553 174.600 0.001 0.000 0.989 113 S CA 1.057 59.252 58.200 -0.007 0.000 0.951 113 S CB 0.124 63.244 63.200 -0.133 0.000 0.759 113 S HN 0.537 nan 8.310 nan 0.000 0.523 114 S N 0.407 116.076 115.700 -0.052 0.000 2.524 114 S HA 0.290 4.760 4.470 -0.000 0.000 0.215 114 S C 1.130 175.661 174.600 -0.116 0.000 0.986 114 S CA -0.124 58.039 58.200 -0.061 0.000 0.911 114 S CB 0.526 63.681 63.200 -0.076 0.000 0.805 114 S HN 0.554 nan 8.310 nan 0.000 0.501 115 G N 0.192 108.929 108.800 -0.105 0.000 2.531 115 G HA2 0.524 4.483 3.960 -0.000 0.000 0.281 115 G HA3 0.524 4.483 3.960 -0.000 0.000 0.281 115 G C -0.462 174.377 174.900 -0.102 0.000 1.382 115 G CA -0.582 44.404 45.100 -0.190 0.000 1.045 115 G HN 0.179 nan 8.290 nan 0.000 0.533 130 G N 1.225 110.241 108.800 0.359 0.000 2.505 130 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.220 130 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.220 130 G C 1.219 176.232 174.900 0.188 0.000 1.145 130 G CA 2.275 47.552 45.100 0.294 0.000 0.761 130 G HN 0.538 nan 8.290 nan 0.000 0.571 131 H N -1.324 117.762 119.070 0.026 0.000 2.422 131 H HA 0.034 4.590 4.556 -0.000 0.000 0.298 131 H C 2.087 177.311 175.328 -0.173 0.000 1.098 131 H CA 1.287 57.244 56.048 -0.151 0.000 1.315 131 H CB -0.622 28.953 29.762 -0.312 0.000 1.382 131 H HN 0.359 nan 8.280 nan 0.000 0.523 132 F N 0.553 120.280 119.950 -0.371 0.000 2.102 132 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 132 F C 1.815 177.481 175.800 -0.224 0.000 1.105 132 F CA 1.257 59.035 58.000 -0.370 0.000 1.239 132 F CB -0.799 37.800 39.000 -0.668 0.000 0.991 132 F HN 0.152 nan 8.300 nan 0.000 0.474 133 Y N 0.188 120.620 120.300 0.220 0.000 2.337 133 Y HA 0.004 4.553 4.550 -0.000 0.000 0.293 133 Y C 1.643 177.706 175.900 0.271 0.000 1.123 133 Y CA 0.108 58.359 58.100 0.251 0.000 1.201 133 Y CB -1.410 37.222 38.460 0.287 0.000 1.011 133 Y HN -0.115 nan 8.280 nan 0.000 0.545 134 S N 1.791 117.680 115.700 0.315 0.000 4.357 134 S HA -0.169 4.301 4.470 -0.000 0.000 0.524 134 S C -0.688 174.081 174.600 0.281 0.000 1.014 134 S CA 0.251 58.574 58.200 0.205 0.000 1.149 134 S CB -1.789 61.464 63.200 0.087 0.000 0.837 134 S HN 0.511 nan 8.310 nan 0.000 0.497 135 Y N -0.151 120.214 120.300 0.109 0.000 2.655 135 Y HA 0.770 5.320 4.550 -0.000 0.000 0.336 135 Y C -0.893 175.048 175.900 0.068 0.000 1.154 135 Y CA -1.903 56.258 58.100 0.102 0.000 1.055 135 Y CB 1.309 39.837 38.460 0.114 0.000 1.295 135 Y HN 0.442 nan 8.280 nan 0.000 0.465 136 M N 2.345 122.072 119.600 0.211 0.000 2.181 136 M HA 0.265 4.745 4.480 -0.000 0.000 0.323 136 M C -0.819 175.574 176.300 0.154 0.000 1.004 136 M CA -0.483 54.812 55.300 -0.007 0.000 0.941 136 M CB 1.732 34.213 32.600 -0.199 0.000 1.579 136 M HN 0.839 nan 8.290 nan 0.000 0.427 137 D N 1.509 121.869 120.400 -0.066 0.000 2.290 137 D HA 0.124 4.764 4.640 -0.000 0.000 0.224 137 D C -0.074 176.227 176.300 0.000 0.000 0.967 137 D CA 1.221 55.220 54.000 -0.002 0.000 0.893 137 D CB 0.720 41.391 40.800 -0.215 0.000 1.037 137 D HN 0.283 nan 8.370 nan 0.000 0.477 138 V N 0.809 120.611 119.914 -0.187 0.000 2.540 138 V HA 0.367 4.487 4.120 -0.000 0.000 0.302 138 V C -1.170 174.807 176.094 -0.195 0.000 1.035 138 V CA -0.817 61.384 62.300 -0.165 0.000 0.873 138 V CB 2.020 33.604 31.823 -0.398 0.000 0.992 138 V HN 0.049 nan 8.190 nan 0.000 0.428 139 W N 2.138 123.364 121.300 -0.124 0.000 2.632 139 W HA 0.716 5.376 4.660 -0.000 0.000 0.328 139 W C 0.731 177.217 176.519 -0.055 0.000 1.044 139 W CA -0.342 56.946 57.345 -0.095 0.000 1.225 139 W CB 1.863 31.248 29.460 -0.125 0.000 1.396 139 W HN 0.799 nan 8.180 nan 0.000 0.499 140 G N 1.345 110.247 108.800 0.169 0.000 2.636 140 G HA2 0.238 4.198 3.960 -0.000 0.000 0.246 140 G HA3 0.238 4.198 3.960 -0.000 0.000 0.246 140 G C 0.334 175.425 174.900 0.319 0.000 1.216 140 G CA -0.383 44.824 45.100 0.178 0.000 0.854 140 G HN 0.565 nan 8.290 nan 0.000 0.572 141 Q N -0.553 119.398 119.800 0.251 0.000 2.403 141 Q HA 0.405 4.745 4.340 -0.000 0.000 0.203 141 Q C 1.019 177.239 176.000 0.368 0.000 0.932 141 Q CA 0.208 56.176 55.803 0.274 0.000 0.945 141 Q CB -0.122 28.710 28.738 0.158 0.000 1.045 141 Q HN 1.579 nan 8.270 nan 0.000 0.511 142 G N 0.030 109.030 108.800 0.334 0.000 2.719 142 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 142 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 142 G C -0.536 174.398 174.900 0.058 0.000 1.201 142 G CA -0.495 44.630 45.100 0.043 0.000 0.768 142 G HN 0.522 nan 8.290 nan 0.000 0.629 143 T N 0.185 114.766 114.554 0.045 0.000 2.893 143 T HA 0.693 5.043 4.350 -0.000 0.000 0.293 143 T C 0.037 174.780 174.700 0.071 0.000 1.027 143 T CA -0.872 61.269 62.100 0.069 0.000 0.988 143 T CB 2.365 71.291 68.868 0.096 0.000 1.043 143 T HN 0.981 nan 8.240 nan 0.000 0.461 144 L N 3.141 124.397 121.223 0.055 0.000 2.265 144 L HA 0.548 4.887 4.340 -0.000 0.000 0.288 144 L C -0.920 175.998 176.870 0.080 0.000 1.058 144 L CA -0.757 54.123 54.840 0.068 0.000 0.809 144 L CB 0.954 43.037 42.059 0.040 0.000 1.179 144 L HN 0.560 nan 8.230 nan 0.000 0.429 145 V N 4.080 124.080 119.914 0.143 0.000 2.347 145 V HA 0.316 4.436 4.120 -0.000 0.000 0.280 145 V C 0.137 176.286 176.094 0.093 0.000 1.021 145 V CA -0.389 61.963 62.300 0.086 0.000 0.847 145 V CB 1.607 33.459 31.823 0.049 0.000 0.990 145 V HN 0.763 nan 8.190 nan 0.000 0.444 146 T N 4.880 119.461 114.554 0.045 0.000 2.772 146 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 146 T C -0.280 174.437 174.700 0.028 0.000 0.994 146 T CA -0.353 61.772 62.100 0.041 0.000 0.951 146 T CB 1.342 70.227 68.868 0.028 0.000 0.933 146 T HN 0.330 nan 8.240 nan 0.000 0.447 147 V N 4.162 124.098 119.914 0.038 0.000 2.334 147 V HA 0.768 4.888 4.120 -0.000 0.000 0.281 147 V C 0.162 176.271 176.094 0.025 0.000 1.016 147 V CA -0.550 61.766 62.300 0.027 0.000 0.832 147 V CB 0.554 32.400 31.823 0.039 0.000 0.999 147 V HN 1.087 nan 8.190 nan 0.000 0.439 148 S N 0.000 115.709 115.700 0.015 0.000 2.498 148 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 148 S CA 0.000 58.208 58.200 0.014 0.000 1.107 148 S CB 0.000 63.209 63.200 0.015 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517