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 1x4f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKP EGKPDQKFDQ KQELGRVIHL SNLPHSGYSD SAVLKLAEPY DATA SEQUENCE GKIKNYILMR MKSQAFIEME TREDAMAMVD HCLKKALWFQ GRCVKVDLSE DATA SEQUENCE KYKKLVSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.915 3.960 -0.075 0.000 0.244 1 G C 0.000 174.868 174.900 -0.054 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 2 S N -0.553 115.123 115.700 -0.040 0.000 2.579 2 S HA 0.247 4.695 4.470 -0.037 0.000 0.290 2 S C -1.008 173.577 174.600 -0.026 0.000 1.123 2 S CA 0.366 58.546 58.200 -0.034 0.000 0.894 2 S CB 1.792 64.973 63.200 -0.031 0.000 1.095 2 S HN -0.337 7.952 8.310 -0.035 0.000 0.450 3 S N 5.930 121.616 115.700 -0.023 0.000 2.539 3 S HA 0.290 4.750 4.470 -0.017 0.000 0.235 3 S C -0.307 174.284 174.600 -0.015 0.000 1.326 3 S CA 0.529 58.718 58.200 -0.018 0.000 1.183 3 S CB 0.201 63.390 63.200 -0.018 0.000 1.073 3 S HN 0.448 8.743 8.310 -0.025 0.000 0.480 4 G N 3.298 112.091 108.800 -0.013 0.000 3.121 4 G HA2 0.047 4.001 3.960 -0.010 0.000 0.133 4 G HA3 0.047 4.001 3.960 -0.010 0.000 0.133 4 G C -0.326 174.569 174.900 -0.008 0.000 1.398 4 G CA 0.833 45.927 45.100 -0.010 0.000 1.037 4 G HN 0.078 8.360 8.290 -0.013 0.000 0.644 5 S N -1.404 114.292 115.700 -0.008 0.000 5.096 5 S HA 0.219 4.685 4.470 -0.007 0.000 0.162 5 S C -1.511 173.085 174.600 -0.007 0.000 1.106 5 S CA 0.620 58.816 58.200 -0.007 0.000 1.330 5 S CB 0.820 64.017 63.200 -0.005 0.000 1.881 5 S HN 0.304 8.609 8.310 -0.009 0.000 0.584 6 S N -0.194 115.502 115.700 -0.006 0.000 2.616 6 S HA 0.578 5.044 4.470 -0.007 0.000 0.276 6 S C -1.240 173.356 174.600 -0.006 0.000 1.159 6 S CA -0.349 57.847 58.200 -0.006 0.000 1.000 6 S CB 2.035 65.232 63.200 -0.005 0.000 1.117 6 S HN 0.181 8.487 8.310 -0.006 0.000 0.464 7 G N 5.952 114.748 108.800 -0.007 0.000 2.883 7 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.219 7 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.219 7 G C -1.018 173.879 174.900 -0.006 0.000 0.908 7 G CA -0.032 45.064 45.100 -0.006 0.000 0.978 7 G HN 0.473 8.758 8.290 -0.009 0.000 0.365 8 K N 2.542 122.937 120.400 -0.009 0.000 2.850 8 K HA 0.011 4.329 4.320 -0.004 0.000 0.175 8 K C -0.363 176.229 176.600 -0.013 0.000 1.137 8 K CA -0.455 55.827 56.287 -0.009 0.000 1.125 8 K CB 0.985 33.478 32.500 -0.011 0.000 0.766 8 K HN 0.001 8.244 8.250 -0.012 0.000 0.438 9 K N 0.163 120.555 120.400 -0.014 0.000 1.973 9 K HA -0.115 4.184 4.320 -0.035 0.000 0.212 9 K C -1.329 175.267 176.600 -0.006 0.000 1.047 9 K CA 2.104 58.379 56.287 -0.020 0.000 0.937 9 K CB -0.833 31.656 32.500 -0.019 0.000 0.721 9 K HN -0.271 7.972 8.250 -0.010 0.000 0.440 10 P HA -0.107 4.343 4.420 0.051 0.000 0.267 10 P C -0.996 176.322 177.300 0.030 0.000 1.328 10 P CA 0.160 63.280 63.100 0.034 0.000 0.990 10 P CB -1.067 30.657 31.700 0.039 0.000 1.168 11 E N 2.330 122.549 120.200 0.030 0.000 2.380 11 E HA 0.054 4.423 4.350 0.030 0.000 0.281 11 E C -1.163 175.458 176.600 0.036 0.000 0.999 11 E CA 0.013 56.429 56.400 0.026 0.000 0.800 11 E CB 2.068 31.774 29.700 0.010 0.000 1.228 11 E HN -0.260 8.120 8.360 0.032 0.000 0.436 12 G N 2.011 110.833 108.800 0.038 0.000 2.346 12 G HA2 -0.061 3.919 3.960 0.033 0.000 0.294 12 G HA3 -0.061 3.942 3.960 0.072 0.000 0.294 12 G C -2.050 172.874 174.900 0.041 0.000 1.294 12 G CA 0.131 45.259 45.100 0.047 0.000 0.962 12 G HN 0.303 8.611 8.290 0.031 0.000 0.508 13 K N -0.031 120.390 120.400 0.036 0.000 2.548 13 K HA 0.428 4.758 4.320 0.018 0.000 0.282 13 K C -2.462 174.137 176.600 -0.002 0.000 1.006 13 K CA -1.849 54.447 56.287 0.017 0.000 0.892 13 K CB 1.886 34.393 32.500 0.011 0.000 1.499 13 K HN -0.023 8.253 8.250 0.044 0.000 0.433 14 P HA 0.157 4.535 4.420 -0.070 0.000 0.274 14 P C -1.573 175.712 177.300 -0.026 0.000 1.260 14 P CA -0.008 63.069 63.100 -0.038 0.000 0.793 14 P CB 0.560 32.242 31.700 -0.029 0.000 1.048 15 D N -3.477 116.905 120.400 -0.031 0.000 2.677 15 D HA 0.116 4.759 4.640 0.005 0.000 0.298 15 D C -1.427 174.881 176.300 0.014 0.000 1.250 15 D CA -0.387 53.609 54.000 -0.006 0.000 0.888 15 D CB 1.916 42.708 40.800 -0.014 0.000 1.397 15 D HN 0.122 8.463 8.370 -0.048 0.000 0.461 16 Q N -1.125 118.713 119.800 0.063 0.000 2.327 16 Q HA 0.323 4.693 4.340 0.050 0.000 0.270 16 Q C -0.598 175.516 176.000 0.190 0.000 1.022 16 Q CA -0.829 55.036 55.803 0.103 0.000 0.773 16 Q CB 1.338 30.154 28.738 0.130 0.000 1.251 16 Q HN 0.134 8.448 8.270 0.073 0.000 0.457 17 K N 3.821 124.291 120.400 0.116 0.000 2.397 17 K HA -0.137 4.274 4.320 0.150 0.000 0.265 17 K C -0.661 176.091 176.600 0.254 0.000 0.982 17 K CA 0.639 57.013 56.287 0.144 0.000 0.931 17 K CB 0.465 32.994 32.500 0.049 0.000 0.943 17 K HN 0.341 8.623 8.250 0.053 0.000 0.501 18 F N -0.886 119.052 119.950 -0.020 0.000 2.455 18 F HA 0.214 4.732 4.527 -0.015 0.000 0.278 18 F C -0.437 175.355 175.800 -0.013 0.000 0.887 18 F CA 0.983 58.973 58.000 -0.015 0.000 1.104 18 F CB 1.011 40.003 39.000 -0.013 0.000 0.949 18 F HN 0.248 8.707 8.300 0.265 0.000 0.750 19 D N -1.415 119.089 120.400 0.173 0.000 2.559 19 D HA 0.294 4.966 4.640 0.054 0.000 0.250 19 D C -2.017 174.315 176.300 0.053 0.000 1.135 19 D CA -0.359 53.693 54.000 0.086 0.000 0.955 19 D CB 2.014 42.868 40.800 0.090 0.000 1.442 19 D HN -0.578 7.911 8.370 0.197 0.000 0.471 20 Q N -0.042 119.777 119.800 0.032 0.000 2.997 20 Q HA 0.042 4.519 4.340 0.022 -0.124 0.205 20 Q C -1.920 174.089 176.000 0.014 0.000 0.797 20 Q CA 0.717 56.532 55.803 0.021 0.000 1.218 20 Q CB 0.469 29.215 28.738 0.014 0.000 1.630 20 Q HN 0.236 8.523 8.270 0.029 0.000 0.582 21 K N 2.547 122.955 120.400 0.014 0.000 3.130 21 K HA 0.111 4.436 4.320 0.010 0.000 0.201 21 K C 0.281 176.888 176.600 0.011 0.000 1.858 21 K CA 0.732 57.026 56.287 0.011 0.000 1.442 21 K CB 1.106 33.613 32.500 0.011 0.000 2.171 21 K HN 0.213 8.473 8.250 0.017 0.000 0.617 22 Q N 0.295 120.102 119.800 0.012 0.000 2.322 22 Q HA -0.036 4.310 4.340 0.010 0.000 0.203 22 Q C -1.703 174.303 176.000 0.011 0.000 0.923 22 Q CA 0.946 56.756 55.803 0.011 0.000 0.949 22 Q CB 0.760 29.505 28.738 0.011 0.000 1.039 22 Q HN -0.098 8.181 8.270 0.014 0.000 0.496 23 E N -1.186 119.021 120.200 0.012 0.000 2.356 23 E HA 0.167 4.524 4.350 0.012 0.000 0.275 23 E C -1.785 174.822 176.600 0.012 0.000 0.904 23 E CA -1.040 55.367 56.400 0.012 0.000 0.757 23 E CB 2.003 31.710 29.700 0.012 0.000 1.232 23 E HN -0.432 7.828 8.360 0.012 0.107 0.442 24 L N -0.026 121.205 121.223 0.013 0.000 2.492 24 L HA 0.251 4.598 4.340 0.012 0.000 0.259 24 L C -0.176 176.704 176.870 0.016 0.000 1.229 24 L CA -0.327 54.521 54.840 0.014 0.000 0.903 24 L CB 1.418 43.487 42.059 0.015 0.000 1.114 24 L HN 0.241 8.479 8.230 0.013 0.000 0.494 25 G N 1.321 110.130 108.800 0.014 0.000 2.334 25 G HA2 0.066 4.039 3.960 0.021 0.000 0.261 25 G HA3 0.066 4.034 3.960 0.013 0.000 0.261 25 G C -0.684 174.230 174.900 0.023 0.000 1.257 25 G CA -0.215 44.896 45.100 0.018 0.000 0.935 25 G HN 0.219 8.515 8.290 0.010 0.000 0.480 26 R N 3.509 124.029 120.500 0.033 0.000 2.247 26 R HA 0.162 4.525 4.340 0.038 0.000 0.329 26 R C -2.089 174.246 176.300 0.059 0.000 1.014 26 R CA -1.762 54.364 56.100 0.042 0.000 0.907 26 R CB -0.126 30.199 30.300 0.042 0.000 1.146 26 R HN -0.159 8.131 8.270 0.034 0.000 0.499 27 V N 5.430 125.385 119.914 0.069 0.000 2.419 27 V HA 0.188 4.382 4.120 0.123 0.000 0.287 27 V C -2.089 174.100 176.094 0.158 0.000 1.017 27 V CA -0.910 61.458 62.300 0.112 0.000 0.844 27 V CB 2.487 34.363 31.823 0.089 0.000 1.011 27 V HN 0.443 8.667 8.190 0.057 0.000 0.429 28 I N 8.090 128.757 120.570 0.162 0.000 2.436 28 I HA -0.042 4.201 4.170 0.122 0.000 0.289 28 I C -1.480 174.804 176.117 0.278 0.000 1.083 28 I CA -0.628 60.761 61.300 0.149 0.000 1.372 28 I CB -1.326 36.702 38.000 0.046 0.000 1.408 28 I HN 0.735 8.929 8.210 0.142 0.102 0.516 29 H N 9.571 128.745 119.070 0.173 0.000 2.604 29 H HA 0.375 5.241 4.556 0.294 -0.133 0.306 29 H C -1.513 173.819 175.328 0.007 0.000 1.075 29 H CA -2.194 53.975 56.048 0.201 0.000 1.357 29 H CB 1.846 31.785 29.762 0.295 0.000 1.426 29 H HN 0.796 9.147 8.280 0.282 0.099 0.470 30 L N 9.394 130.555 121.223 -0.104 0.000 2.276 30 L HA 0.726 5.121 4.340 -0.264 -0.213 0.286 30 L C -0.884 175.807 176.870 -0.299 0.000 1.024 30 L CA -1.283 53.418 54.840 -0.231 0.000 0.826 30 L CB 1.065 43.047 42.059 -0.128 0.000 1.211 30 L HN 0.868 9.102 8.230 0.007 0.000 0.422 31 S N 2.282 117.751 115.700 -0.386 0.000 2.681 31 S HA 0.458 4.845 4.470 -0.139 0.000 0.299 31 S C 0.592 175.113 174.600 -0.131 0.000 1.113 31 S CA -2.552 55.502 58.200 -0.243 0.000 1.013 31 S CB 2.979 66.003 63.200 -0.294 0.000 1.076 31 S HN 0.809 8.879 8.310 -0.401 0.000 0.534 32 N N -0.608 118.048 118.700 -0.074 0.000 2.756 32 N HA -0.358 4.350 4.740 -0.053 0.000 0.248 32 N C -1.029 174.450 175.510 -0.053 0.000 1.062 32 N CA 1.067 54.077 53.050 -0.067 0.000 0.696 32 N CB -0.693 37.737 38.487 -0.094 0.000 0.946 32 N HN 0.485 8.837 8.380 -0.048 0.000 0.548 33 L N -1.680 119.541 121.223 -0.003 0.000 2.418 33 L HA 0.168 4.562 4.340 0.089 0.000 0.265 33 L C -2.029 174.839 176.870 -0.003 0.000 1.143 33 L CA -1.366 53.517 54.840 0.071 0.000 0.809 33 L CB 0.061 42.236 42.059 0.194 0.000 1.124 33 L HN -0.855 7.377 8.230 0.004 0.000 0.456 34 P HA 0.006 4.244 4.420 -0.303 0.000 0.296 34 P C -1.988 175.440 177.300 0.214 0.000 1.295 34 P CA -0.320 62.669 63.100 -0.185 0.000 0.754 34 P CB 1.038 32.430 31.700 -0.513 0.000 1.311 35 H N -6.802 112.427 119.070 0.265 0.000 3.383 35 H HA 0.271 5.036 4.556 0.349 0.000 0.204 35 H C -0.744 174.678 175.328 0.158 0.000 1.262 35 H CA -1.123 55.077 56.048 0.253 0.000 1.350 35 H CB -0.019 29.813 29.762 0.116 0.000 2.400 35 H HN 0.211 8.605 8.280 0.189 0.000 0.547 36 S N 1.164 117.119 115.700 0.425 0.000 2.561 36 S HA 0.124 4.695 4.470 0.169 0.000 0.245 36 S C 0.160 174.862 174.600 0.169 0.000 1.001 36 S CA 0.180 58.521 58.200 0.235 0.000 1.002 36 S CB 0.475 63.777 63.200 0.169 0.000 0.805 36 S HN -0.063 8.616 8.310 0.616 0.000 0.458 37 G N 0.802 109.662 108.800 0.100 0.000 2.256 37 G HA2 -0.327 3.579 3.960 -0.090 0.000 0.272 37 G HA3 -0.327 3.642 3.960 0.015 0.000 0.272 37 G C -0.537 174.387 174.900 0.039 0.000 1.076 37 G CA 0.353 45.452 45.100 -0.002 0.000 0.882 37 G HN 0.153 8.411 8.290 0.092 0.087 0.497 38 Y N -1.136 119.214 120.300 0.083 0.000 2.334 38 Y HA 0.020 4.622 4.550 0.085 0.000 0.325 38 Y C -0.832 175.134 175.900 0.110 0.000 1.308 38 Y CA -2.904 55.262 58.100 0.109 0.000 1.389 38 Y CB 0.795 39.360 38.460 0.176 0.000 1.328 38 Y HN -0.620 7.566 8.280 -0.157 0.000 0.532 39 S N 0.261 116.113 115.700 0.253 0.000 2.693 39 S HA 0.102 4.597 4.470 0.042 0.000 0.276 39 S C 0.614 175.327 174.600 0.189 0.000 1.192 39 S CA -0.895 57.384 58.200 0.131 0.000 0.994 39 S CB 2.322 65.579 63.200 0.094 0.000 1.012 39 S HN -0.041 8.465 8.310 0.328 0.000 0.550 40 D N 0.066 120.512 120.400 0.076 0.000 2.144 40 D HA -0.276 4.435 4.640 0.118 0.000 0.199 40 D C 1.646 177.889 176.300 -0.095 0.000 0.984 40 D CA 2.988 57.000 54.000 0.020 0.000 0.834 40 D CB -0.575 40.198 40.800 -0.045 0.000 0.955 40 D HN 0.459 8.859 8.370 0.049 0.000 0.465 41 S N 1.872 117.514 115.700 -0.096 0.000 2.365 41 S HA -0.343 4.008 4.470 -0.199 0.000 0.225 41 S C 1.208 175.753 174.600 -0.091 0.000 1.039 41 S CA 3.439 61.570 58.200 -0.115 0.000 1.033 41 S CB -0.324 62.842 63.200 -0.056 0.000 0.887 41 S HN -0.405 7.861 8.310 -0.055 0.011 0.447 42 A N -0.385 122.441 122.820 0.010 0.000 2.093 42 A HA -0.219 4.101 4.320 -0.001 0.000 0.222 42 A C 1.392 178.689 177.584 -0.478 0.000 1.162 42 A CA 2.618 54.642 52.037 -0.021 0.000 0.655 42 A CB -0.572 18.623 19.000 0.324 0.000 0.805 42 A HN -0.606 7.599 8.150 0.097 0.002 0.461 43 V N -4.004 115.681 119.914 -0.383 0.000 3.471 43 V HA -0.212 3.319 4.120 -0.983 0.000 0.258 43 V C 0.700 176.602 176.094 -0.320 0.000 1.192 43 V CA 2.061 64.050 62.300 -0.517 0.000 1.116 43 V CB 0.716 32.411 31.823 -0.213 0.000 0.792 43 V HN -0.170 7.745 8.190 -0.150 0.185 0.459 44 L N -1.165 119.913 121.223 -0.241 0.000 2.416 44 L HA -0.057 4.192 4.340 -0.151 0.000 0.216 44 L C 1.392 178.189 176.870 -0.123 0.000 1.098 44 L CA 1.478 56.210 54.840 -0.180 0.000 0.840 44 L CB 0.023 41.947 42.059 -0.224 0.000 0.981 44 L HN -0.011 7.927 8.230 -0.232 0.153 0.462 45 K N 1.467 121.789 120.400 -0.131 0.000 2.152 45 K HA -0.245 4.053 4.320 -0.037 0.000 0.206 45 K C 1.039 177.631 176.600 -0.013 0.000 1.048 45 K CA 3.031 59.280 56.287 -0.063 0.000 0.933 45 K CB -0.519 31.947 32.500 -0.056 0.000 0.721 45 K HN 0.402 8.516 8.250 -0.174 0.032 0.447 46 L N -8.912 112.262 121.223 -0.080 0.000 2.610 46 L HA 0.065 4.469 4.340 0.107 0.000 0.232 46 L C -0.039 176.790 176.870 -0.069 0.000 1.149 46 L CA 0.314 55.130 54.840 -0.041 0.000 0.872 46 L CB -0.776 41.171 42.059 -0.186 0.000 0.992 46 L HN -0.560 7.539 8.230 -0.181 0.022 0.447 47 A N -3.838 118.989 122.820 0.011 0.000 2.226 47 A HA 0.290 4.598 4.320 -0.021 0.000 0.207 47 A C 1.195 178.886 177.584 0.177 0.000 1.293 47 A CA -0.121 51.949 52.037 0.054 0.000 0.968 47 A CB 1.795 20.765 19.000 -0.049 0.000 1.044 47 A HN -0.061 7.856 8.150 -0.015 0.225 0.493 48 E N 0.451 120.712 120.200 0.102 0.000 2.021 48 E HA -0.147 4.224 4.350 0.036 0.000 0.200 48 E C -0.628 176.005 176.600 0.055 0.000 1.015 48 E CA 4.020 60.452 56.400 0.054 0.000 0.824 48 E CB -1.470 28.237 29.700 0.011 0.000 0.762 48 E HN 0.197 8.403 8.360 0.062 0.192 0.454 49 P HA -0.070 4.294 4.420 -0.093 0.000 0.239 49 P C -1.113 176.046 177.300 -0.234 0.000 1.184 49 P CA 1.130 64.158 63.100 -0.120 0.000 0.760 49 P CB -0.413 31.162 31.700 -0.209 0.000 0.884 50 Y N -2.171 118.101 120.300 -0.048 0.000 2.500 50 Y HA -0.018 4.507 4.550 -0.041 0.000 0.284 50 Y C -0.405 175.485 175.900 -0.018 0.000 1.118 50 Y CA 1.630 59.707 58.100 -0.038 0.000 1.241 50 Y CB 2.356 40.790 38.460 -0.043 0.000 1.171 50 Y HN -0.430 7.747 8.280 0.242 0.248 0.540 51 G N -4.956 103.929 108.800 0.143 0.000 2.466 51 G HA2 -0.001 3.994 3.960 0.057 0.000 0.291 51 G HA3 -0.001 4.158 3.960 0.088 -0.146 0.291 51 G C -2.550 172.387 174.900 0.061 0.000 1.460 51 G CA -0.080 45.070 45.100 0.083 0.000 0.791 51 G HN -0.323 8.063 8.290 0.158 0.000 0.505 52 K N 0.412 120.839 120.400 0.045 0.000 2.402 52 K HA -0.120 4.219 4.320 0.032 0.000 0.285 52 K C -0.392 176.236 176.600 0.046 0.000 1.054 52 K CA 0.269 56.579 56.287 0.038 0.000 1.001 52 K CB 0.338 32.857 32.500 0.031 0.000 0.946 52 K HN 0.205 8.480 8.250 0.042 0.000 0.473 53 I N 7.006 127.604 120.570 0.046 0.000 2.453 53 I HA -0.309 3.903 4.170 0.069 0.000 0.300 53 I C -0.010 176.154 176.117 0.078 0.000 1.159 53 I CA 0.863 62.201 61.300 0.063 0.000 1.379 53 I CB -1.289 36.742 38.000 0.051 0.000 1.460 53 I HN 0.463 8.694 8.210 0.035 0.000 0.601 54 K N 6.070 126.514 120.400 0.072 0.000 2.288 54 K HA -0.173 4.181 4.320 0.057 0.000 0.201 54 K C -0.187 176.460 176.600 0.079 0.000 1.048 54 K CA 0.978 57.303 56.287 0.064 0.000 0.956 54 K CB 0.463 32.991 32.500 0.048 0.000 0.746 54 K HN 0.134 8.425 8.250 0.068 0.000 0.461 55 N N -4.891 113.874 118.700 0.108 0.000 2.815 55 N HA 0.082 4.894 4.740 0.121 0.000 0.253 55 N C -2.577 173.045 175.510 0.188 0.000 1.202 55 N CA 0.098 53.214 53.050 0.110 0.000 0.925 55 N CB 2.307 40.814 38.487 0.033 0.000 1.622 55 N HN -0.794 7.621 8.380 0.114 0.034 0.497 56 Y N -1.800 118.521 120.300 0.036 0.000 2.562 56 Y HA 0.916 5.692 4.550 0.076 -0.181 0.345 56 Y C -2.458 173.478 175.900 0.059 0.000 1.045 56 Y CA -2.065 56.067 58.100 0.052 0.000 1.028 56 Y CB 3.583 42.062 38.460 0.031 0.000 1.297 56 Y HN 0.021 8.283 8.280 -0.029 0.000 0.463 57 I N 1.217 121.834 120.570 0.077 0.000 2.500 57 I HA 0.247 4.279 4.170 -0.231 0.000 0.286 57 I C -2.148 174.032 176.117 0.105 0.000 1.063 57 I CA -1.089 60.209 61.300 -0.004 0.000 1.062 57 I CB 3.885 41.968 38.000 0.139 0.000 1.223 57 I HN 0.379 8.650 8.210 0.255 0.092 0.435 58 L N 8.169 129.447 121.223 0.090 0.000 2.287 58 L HA 0.269 4.684 4.340 0.126 0.000 0.280 58 L C -1.320 175.584 176.870 0.057 0.000 1.055 58 L CA -0.744 54.170 54.840 0.124 0.000 0.863 58 L CB -0.580 41.597 42.059 0.198 0.000 1.245 58 L HN 0.523 8.748 8.230 -0.009 0.000 0.432 59 M N 5.766 125.386 119.600 0.033 0.000 2.063 59 M HA 0.184 4.685 4.480 0.036 0.000 0.348 59 M C -0.417 175.907 176.300 0.040 0.000 1.180 59 M CA -0.268 55.051 55.300 0.033 0.000 1.059 59 M CB 1.136 33.758 32.600 0.037 0.000 1.544 59 M HN 0.440 8.733 8.290 0.005 0.000 0.447 60 R N 5.915 126.437 120.500 0.038 0.000 2.246 60 R HA -0.117 4.262 4.340 0.066 0.000 0.199 60 R C 2.069 178.401 176.300 0.053 0.000 0.984 60 R CA 2.225 58.353 56.100 0.046 0.000 1.015 60 R CB 0.076 30.387 30.300 0.019 0.000 0.930 60 R HN 0.664 8.952 8.270 0.030 0.000 0.475 61 M N 1.001 120.628 119.600 0.046 0.000 2.539 61 M HA -0.258 4.247 4.480 0.042 0.000 0.265 61 M C 0.685 177.019 176.300 0.057 0.000 1.064 61 M CA 2.804 58.133 55.300 0.048 0.000 1.077 61 M CB -0.067 32.562 32.600 0.049 0.000 1.246 61 M HN -0.209 8.071 8.290 0.041 0.035 0.470 62 K N -1.918 118.518 120.400 0.060 0.000 2.681 62 K HA -0.013 4.344 4.320 0.061 0.000 0.211 62 K C -1.136 175.501 176.600 0.061 0.000 1.075 62 K CA -0.786 55.539 56.287 0.062 0.000 1.141 62 K CB -0.497 32.043 32.500 0.067 0.000 0.896 62 K HN -0.249 8.037 8.250 0.060 0.000 0.470 63 S N -0.778 114.963 115.700 0.068 0.000 3.436 63 S HA -0.463 4.067 4.470 0.100 0.000 0.393 63 S C -1.550 173.078 174.600 0.046 0.000 0.914 63 S CA 1.335 59.580 58.200 0.075 0.000 1.317 63 S CB -1.441 61.799 63.200 0.067 0.000 0.920 63 S HN -0.340 7.808 8.310 0.072 0.205 0.564 64 Q N -1.931 117.877 119.800 0.013 0.000 2.416 64 Q HA 0.864 5.350 4.340 -0.056 -0.180 0.281 64 Q C -2.411 173.472 176.000 -0.195 0.000 1.067 64 Q CA -1.277 54.477 55.803 -0.082 0.000 0.809 64 Q CB 5.548 34.234 28.738 -0.087 0.000 1.418 64 Q HN 0.027 8.310 8.270 0.023 0.000 0.411 65 A N -0.663 121.948 122.820 -0.348 0.000 2.549 65 A HA 0.812 5.118 4.320 -0.268 -0.147 0.297 65 A C -2.528 174.782 177.584 -0.457 0.000 1.061 65 A CA -1.014 50.839 52.037 -0.308 0.000 0.690 65 A CB 3.898 22.874 19.000 -0.040 0.000 1.287 65 A HN 0.311 8.267 8.150 -0.324 0.000 0.402 66 F N -0.063 119.979 119.950 0.153 0.000 2.445 66 F HA 0.858 5.720 4.527 0.162 -0.237 0.348 66 F C -0.630 175.243 175.800 0.122 0.000 1.125 66 F CA -2.110 55.976 58.000 0.143 0.000 0.983 66 F CB 2.406 41.493 39.000 0.147 0.000 1.198 66 F HN 0.275 8.504 8.300 0.061 0.108 0.436 67 I N 3.250 123.973 120.570 0.255 0.000 2.328 67 I HA 0.231 4.653 4.170 0.226 -0.117 0.287 67 I C -1.375 174.832 176.117 0.150 0.000 1.012 67 I CA -0.779 60.631 61.300 0.183 0.000 1.195 67 I CB 2.077 40.133 38.000 0.093 0.000 1.350 67 I HN 0.989 9.243 8.210 0.238 0.098 0.464 68 E N 9.760 130.045 120.200 0.142 0.000 2.044 68 E HA 0.299 4.854 4.350 0.101 -0.144 0.282 68 E C -1.118 175.531 176.600 0.082 0.000 1.031 68 E CA -1.419 55.042 56.400 0.103 0.000 0.824 68 E CB 1.195 30.948 29.700 0.087 0.000 1.076 68 E HN 0.632 8.983 8.360 0.159 0.105 0.395 69 M N 6.017 125.658 119.600 0.068 0.000 2.131 69 M HA -0.097 4.421 4.480 0.062 0.000 0.283 69 M C 1.081 177.413 176.300 0.054 0.000 1.225 69 M CA -0.577 54.759 55.300 0.060 0.000 1.153 69 M CB -0.150 32.485 32.600 0.058 0.000 1.380 69 M HN 0.063 8.393 8.290 0.067 0.000 0.458 70 E N -0.067 120.163 120.200 0.050 0.000 2.158 70 E HA -0.176 4.198 4.350 0.040 0.000 0.191 70 E C 0.231 176.853 176.600 0.038 0.000 0.982 70 E CA 1.937 58.362 56.400 0.041 0.000 0.823 70 E CB 0.743 30.465 29.700 0.037 0.000 0.766 70 E HN 0.464 8.856 8.360 0.053 0.000 0.468 71 T N -3.146 111.433 114.554 0.041 0.000 2.900 71 T HA 0.234 4.603 4.350 0.033 0.000 0.295 71 T C -0.057 174.668 174.700 0.041 0.000 1.044 71 T CA -1.903 60.220 62.100 0.037 0.000 0.995 71 T CB 3.217 72.105 68.868 0.035 0.000 1.072 71 T HN -0.529 7.898 8.240 0.047 -0.158 0.473 72 R N 3.937 124.459 120.500 0.036 0.000 2.117 72 R HA -0.422 3.941 4.340 0.038 0.000 0.243 72 R C 1.751 178.076 176.300 0.042 0.000 1.143 72 R CA 3.878 60.000 56.100 0.036 0.000 0.968 72 R CB -0.447 29.871 30.300 0.030 0.000 0.863 72 R HN 0.684 8.973 8.270 0.032 0.000 0.444 73 E N -2.634 117.592 120.200 0.043 0.000 2.033 73 E HA -0.415 3.963 4.350 0.046 0.000 0.199 73 E C 2.231 178.873 176.600 0.069 0.000 1.011 73 E CA 3.598 60.028 56.400 0.050 0.000 0.815 73 E CB -0.646 29.081 29.700 0.044 0.000 0.755 73 E HN 0.242 8.609 8.360 0.038 0.016 0.451 74 D N -0.484 119.962 120.400 0.077 0.000 2.182 74 D HA -0.392 4.336 4.640 0.147 0.000 0.193 74 D C 2.242 178.605 176.300 0.105 0.000 0.999 74 D CA 3.063 57.132 54.000 0.116 0.000 0.850 74 D CB -0.792 40.074 40.800 0.110 0.000 0.994 74 D HN -0.711 7.697 8.370 0.064 0.000 0.450 75 A N -0.197 122.660 122.820 0.062 0.000 1.940 75 A HA -0.436 3.878 4.320 -0.011 0.000 0.221 75 A C 2.186 179.784 177.584 0.025 0.000 1.190 75 A CA 3.023 55.076 52.037 0.025 0.000 0.647 75 A CB -0.680 18.341 19.000 0.035 0.000 0.821 75 A HN -0.658 7.529 8.150 0.062 0.000 0.457 76 M N -3.037 116.590 119.600 0.045 0.000 2.159 76 M HA -0.379 4.121 4.480 0.034 0.000 0.263 76 M C 2.498 178.838 176.300 0.067 0.000 1.063 76 M CA 3.139 58.467 55.300 0.046 0.000 1.110 76 M CB -0.435 32.192 32.600 0.045 0.000 1.374 76 M HN -0.068 8.175 8.290 0.050 0.077 0.411 77 A N -0.698 122.185 122.820 0.106 0.000 1.969 77 A HA -0.271 4.139 4.320 0.150 0.000 0.218 77 A C 1.983 179.696 177.584 0.215 0.000 1.169 77 A CA 2.812 54.955 52.037 0.176 0.000 0.635 77 A CB -0.970 18.163 19.000 0.222 0.000 0.810 77 A HN 0.369 8.459 8.150 0.105 0.123 0.445 78 M N -0.499 119.142 119.600 0.068 0.000 2.062 78 M HA -0.416 3.888 4.480 -0.295 0.000 0.259 78 M C 2.039 178.298 176.300 -0.068 0.000 1.076 78 M CA 4.303 59.477 55.300 -0.211 0.000 1.122 78 M CB 0.580 32.887 32.600 -0.488 0.000 1.312 78 M HN -0.346 7.854 8.290 0.052 0.121 0.412 79 V N -4.299 115.584 119.914 -0.051 0.000 2.453 79 V HA -0.436 3.831 4.120 -0.054 -0.179 0.252 79 V C 1.590 177.689 176.094 0.009 0.000 1.068 79 V CA 3.015 65.299 62.300 -0.027 0.000 1.070 79 V CB -0.428 31.388 31.823 -0.012 0.000 0.664 79 V HN -0.564 7.593 8.190 -0.054 0.000 0.461 80 D N -0.704 119.724 120.400 0.047 0.000 2.120 80 D HA -0.207 4.448 4.640 0.025 0.000 0.202 80 D C 2.380 178.724 176.300 0.073 0.000 0.972 80 D CA 3.291 57.323 54.000 0.053 0.000 0.837 80 D CB 0.290 41.129 40.800 0.065 0.000 0.989 80 D HN -0.678 7.698 8.370 0.056 0.028 0.469 81 H N 1.233 120.335 119.070 0.054 0.000 2.518 81 H HA -0.247 4.352 4.556 0.073 0.000 0.292 81 H C 2.035 177.386 175.328 0.039 0.000 1.068 81 H CA 3.285 59.382 56.048 0.081 0.000 1.275 81 H CB 0.051 29.931 29.762 0.195 0.000 1.375 81 H HN 0.258 8.581 8.280 0.257 0.112 0.563 82 C N -1.227 118.132 119.300 0.098 0.000 2.533 82 C HA 0.037 4.702 4.460 0.050 -0.175 0.272 82 C C 1.267 176.245 174.990 -0.020 0.000 1.371 82 C CA 0.146 59.178 59.018 0.023 0.000 1.758 82 C CB -1.144 26.578 27.740 -0.031 0.000 1.972 82 C HN -0.571 7.532 8.230 0.086 0.178 0.522 83 L N -0.365 120.846 121.223 -0.021 0.000 2.027 83 L HA -0.355 3.964 4.340 -0.034 0.000 0.206 83 L C 1.845 178.692 176.870 -0.039 0.000 1.074 83 L CA 2.584 57.406 54.840 -0.031 0.000 0.745 83 L CB -0.221 41.825 42.059 -0.023 0.000 0.898 83 L HN 0.137 8.201 8.230 -0.005 0.163 0.433 84 K N -3.891 116.472 120.400 -0.062 0.000 2.076 84 K HA -0.098 4.191 4.320 -0.050 0.000 0.204 84 K C 0.232 176.796 176.600 -0.060 0.000 1.051 84 K CA 1.581 57.823 56.287 -0.075 0.000 0.949 84 K CB 0.508 32.932 32.500 -0.126 0.000 0.726 84 K HN -0.572 7.634 8.250 -0.074 0.000 0.443 85 K N -1.599 118.762 120.400 -0.066 0.000 2.259 85 K HA 0.197 4.531 4.320 0.024 0.000 0.249 85 K C -1.900 174.722 176.600 0.037 0.000 0.942 85 K CA -1.733 54.560 56.287 0.010 0.000 0.816 85 K CB 2.205 34.730 32.500 0.041 0.000 1.155 85 K HN -0.546 7.643 8.250 -0.100 0.000 0.428 86 A N 3.184 126.038 122.820 0.057 0.000 2.350 86 A HA 0.103 4.350 4.320 -0.121 0.000 0.293 86 A C -0.589 176.946 177.584 -0.082 0.000 1.231 86 A CA -0.612 51.391 52.037 -0.056 0.000 0.883 86 A CB 0.152 19.137 19.000 -0.024 0.000 1.133 86 A HN 0.316 8.530 8.150 0.107 0.000 0.533 87 L N 5.049 126.180 121.223 -0.153 0.000 2.456 87 L HA 0.070 4.453 4.340 0.073 0.000 0.277 87 L C -1.045 175.698 176.870 -0.211 0.000 1.124 87 L CA -0.087 54.707 54.840 -0.078 0.000 0.880 87 L CB 0.868 42.885 42.059 -0.069 0.000 1.192 87 L HN 0.287 8.416 8.230 -0.168 0.000 0.463 88 W N 5.160 126.495 121.300 0.058 0.000 2.429 88 W HA 0.336 5.252 4.660 0.037 -0.234 0.314 88 W C -0.827 175.761 176.519 0.114 0.000 1.062 88 W CA -1.790 55.587 57.345 0.053 0.000 1.211 88 W CB 1.797 31.273 29.460 0.026 0.000 1.305 88 W HN -0.084 8.277 8.180 0.301 0.000 0.476 89 F N 4.610 124.638 119.950 0.131 0.000 2.445 89 F HA 0.307 4.845 4.527 0.019 0.000 0.348 89 F C -0.320 175.469 175.800 -0.018 0.000 1.125 89 F CA -2.230 55.774 58.000 0.007 0.000 0.983 89 F CB 2.156 41.096 39.000 -0.101 0.000 1.198 89 F HN 0.523 9.001 8.300 0.297 0.000 0.436 90 Q N 4.819 124.550 119.800 -0.115 0.000 2.406 90 Q HA -0.361 3.898 4.340 -0.135 0.000 0.236 90 Q C -0.363 175.522 176.000 -0.192 0.000 0.799 90 Q CA 1.117 56.720 55.803 -0.333 0.000 1.286 90 Q CB -0.697 27.500 28.738 -0.903 0.000 1.615 90 Q HN 0.885 9.293 8.270 0.228 0.000 0.621 91 G N -4.566 104.222 108.800 -0.020 0.000 2.167 91 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.194 91 G HA3 -0.284 3.640 3.960 -0.061 0.000 0.194 91 G C -1.543 173.492 174.900 0.226 0.000 1.027 91 G CA -0.194 44.924 45.100 0.029 0.000 0.717 91 G HN 0.003 8.274 8.290 0.084 0.070 0.501 92 R N -1.636 119.096 120.500 0.386 0.000 2.673 92 R HA 0.295 4.897 4.340 0.437 0.000 0.281 92 R C -0.275 176.029 176.300 0.008 0.000 0.991 92 R CA -1.448 54.823 56.100 0.284 0.000 0.896 92 R CB 3.449 33.718 30.300 -0.051 0.000 1.201 92 R HN -0.927 7.515 8.270 0.320 0.020 0.457 93 C N 4.030 123.023 119.300 -0.512 0.000 3.297 93 C HA 0.063 3.656 4.460 -1.648 -0.122 0.533 93 C C -0.134 174.573 174.990 -0.471 0.000 1.228 93 C CA -1.592 56.800 59.018 -1.042 0.000 1.402 93 C CB -1.535 25.614 27.740 -0.985 0.000 1.728 93 C HN 0.683 8.806 8.230 -0.179 0.000 0.637 94 V N 3.340 123.088 119.914 -0.276 0.000 2.814 94 V HA -0.347 3.916 4.120 -0.136 -0.225 0.307 94 V C -0.672 175.303 176.094 -0.197 0.000 1.089 94 V CA 1.499 63.707 62.300 -0.154 0.000 1.212 94 V CB 0.898 32.717 31.823 -0.006 0.000 0.912 94 V HN -0.071 7.887 8.190 -0.218 0.102 0.497 95 K N 7.938 128.228 120.400 -0.183 0.000 2.211 95 K HA 0.008 4.216 4.320 -0.186 0.000 0.275 95 K C -2.007 174.472 176.600 -0.202 0.000 1.024 95 K CA -0.452 55.721 56.287 -0.190 0.000 0.887 95 K CB 1.400 33.791 32.500 -0.182 0.000 1.084 95 K HN 0.289 8.439 8.250 -0.167 0.000 0.463 96 V N 7.300 127.114 119.914 -0.166 0.000 2.326 96 V HA 0.649 4.835 4.120 -0.171 -0.168 0.281 96 V C -2.040 173.991 176.094 -0.105 0.000 1.015 96 V CA -1.884 60.327 62.300 -0.149 0.000 0.823 96 V CB 1.806 33.539 31.823 -0.150 0.000 1.009 96 V HN 0.472 8.572 8.190 -0.150 0.000 0.436 97 D N 9.219 129.569 120.400 -0.084 0.000 2.671 97 D HA 0.407 5.037 4.640 -0.018 0.000 0.232 97 D C -1.830 174.511 176.300 0.067 0.000 1.114 97 D CA -1.718 52.274 54.000 -0.013 0.000 0.858 97 D CB 5.153 45.947 40.800 -0.011 0.000 1.544 97 D HN 0.554 8.850 8.370 -0.124 0.000 0.471 98 L N 2.591 123.851 121.223 0.062 0.000 2.410 98 L HA 0.032 4.562 4.340 0.101 -0.129 0.273 98 L C -0.115 176.816 176.870 0.102 0.000 1.144 98 L CA 1.111 56.000 54.840 0.082 0.000 0.863 98 L CB 0.772 42.859 42.059 0.047 0.000 1.140 98 L HN 0.419 8.671 8.230 0.036 0.000 0.463 99 S N 4.499 120.272 115.700 0.121 0.000 2.593 99 S HA 0.197 4.702 4.470 0.059 0.000 0.297 99 S C -0.695 173.884 174.600 -0.034 0.000 1.112 99 S CA -0.892 57.341 58.200 0.056 0.000 1.043 99 S CB 1.810 65.043 63.200 0.055 0.000 1.054 99 S HN 0.346 8.743 8.310 0.144 0.000 0.516 100 E N 3.047 123.195 120.200 -0.087 0.000 2.122 100 E HA -0.138 4.173 4.350 -0.064 0.000 0.190 100 E C 0.144 176.624 176.600 -0.201 0.000 0.977 100 E CA 0.936 57.273 56.400 -0.105 0.000 0.820 100 E CB 0.403 30.052 29.700 -0.084 0.000 0.770 100 E HN 0.433 8.742 8.360 -0.085 0.000 0.462 101 K N -0.653 119.531 120.400 -0.359 0.000 2.530 101 K HA -0.271 3.708 4.320 -0.567 0.000 0.280 101 K C -0.975 175.233 176.600 -0.654 0.000 1.004 101 K CA 1.132 57.001 56.287 -0.698 0.000 1.071 101 K CB 0.095 31.939 32.500 -1.093 0.000 0.876 101 K HN -0.437 7.620 8.250 -0.321 0.000 0.487 102 Y N 0.037 120.227 120.300 -0.183 0.000 2.511 102 Y HA -0.305 4.172 4.550 -0.121 0.000 0.022 102 Y C -0.832 175.004 175.900 -0.106 0.000 1.706 102 Y CA 0.102 58.109 58.100 -0.155 0.000 1.416 102 Y CB -0.620 37.710 38.460 -0.217 0.000 2.062 102 Y HN 0.009 8.009 8.280 -0.466 0.000 0.255 103 K N -0.831 119.624 120.400 0.093 0.000 2.350 103 K HA -0.005 4.333 4.320 0.030 0.000 0.196 103 K C -0.091 176.535 176.600 0.043 0.000 1.084 103 K CA 1.209 57.523 56.287 0.044 0.000 0.967 103 K CB 1.203 33.719 32.500 0.026 0.000 0.950 103 K HN 0.162 8.478 8.250 0.110 0.000 0.512 104 K N -3.298 117.126 120.400 0.039 0.000 2.582 104 K HA 0.032 4.429 4.320 0.036 -0.055 0.204 104 K C -1.549 175.048 176.600 -0.005 0.000 1.221 104 K CA -0.873 55.428 56.287 0.023 0.000 1.048 104 K CB 1.363 33.871 32.500 0.012 0.000 1.011 104 K HN -0.420 7.856 8.250 0.044 0.000 0.597 105 L N 0.067 121.272 121.223 -0.030 0.000 3.425 105 L HA -0.213 3.934 4.340 -0.322 0.000 0.686 105 L C -1.695 175.077 176.870 -0.163 0.000 1.147 105 L CA 0.593 55.339 54.840 -0.158 0.000 1.187 105 L CB -0.771 41.229 42.059 -0.099 0.000 1.670 105 L HN -0.412 7.833 8.230 0.024 0.000 0.874 106 V N -0.742 119.068 119.914 -0.174 0.000 3.218 106 V HA 0.125 4.161 4.120 -0.140 0.000 0.212 106 V C -0.642 175.381 176.094 -0.118 0.000 1.596 106 V CA 0.894 63.117 62.300 -0.128 0.000 1.113 106 V CB 0.983 32.764 31.823 -0.071 0.000 1.081 106 V HN -0.346 7.729 8.190 -0.192 0.000 0.483 107 S N 0.129 115.778 115.700 -0.085 0.000 3.667 107 S HA -0.112 4.356 4.470 -0.004 0.000 0.640 107 S C -0.926 173.654 174.600 -0.034 0.000 0.574 107 S CA 0.755 58.928 58.200 -0.045 0.000 1.432 107 S CB -1.006 62.154 63.200 -0.067 0.000 0.904 107 S HN 0.362 8.631 8.310 -0.067 0.000 0.972 108 G N 4.139 112.927 108.800 -0.020 0.000 3.627 108 G HA2 -0.026 3.920 3.960 -0.023 0.000 0.295 108 G HA3 -0.026 3.920 3.960 -0.024 0.000 0.295 108 G C -2.676 172.214 174.900 -0.018 0.000 2.784 108 G CA -0.192 44.895 45.100 -0.021 0.000 0.644 108 G HN -0.212 8.072 8.290 -0.011 0.000 0.341 109 P HA 0.170 4.576 4.420 -0.022 0.000 0.271 109 P C -0.047 177.237 177.300 -0.026 0.000 1.233 109 P CA -0.480 62.605 63.100 -0.025 0.000 0.764 109 P CB 0.630 32.309 31.700 -0.035 0.000 0.825 110 S N 4.166 119.852 115.700 -0.023 0.000 2.592 110 S HA -0.070 4.388 4.470 -0.019 0.000 0.256 110 S C 1.076 175.660 174.600 -0.026 0.000 1.369 110 S CA -0.042 58.145 58.200 -0.021 0.000 0.984 110 S CB 0.756 63.946 63.200 -0.017 0.000 0.919 110 S HN -0.037 8.260 8.310 -0.021 0.000 0.576 111 S N 0.449 116.135 115.700 -0.022 0.000 2.596 111 S HA 0.132 4.585 4.470 -0.028 0.000 0.248 111 S C 0.301 174.887 174.600 -0.023 0.000 1.162 111 S CA -0.465 57.721 58.200 -0.024 0.000 1.185 111 S CB -0.719 62.469 63.200 -0.019 0.000 0.833 111 S HN 0.235 8.533 8.310 -0.018 0.000 0.472 112 G N 0.000 108.785 108.800 -0.025 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 112 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 112 G HN 0.000 8.179 8.290 -0.029 0.094 0.925