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 1yfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTYGAPFNF PRWIDEHAHL LKPPVGNRQV WQDSDFIVTV VGGPNHRTDY DATA SEQUENCE HDDPLEEFFY QLRGNAYLNL WVDGRRERAD LKEGDIFLLP PHVRHSPQRP DATA SEQUENCE EAGSACLVIE RQRPAGMLDG FEWYCDACGH LVHRVEVQLK SIVTDLPPLF DATA SEQUENCE ESFYASEDKR RCPHCGQVHP GRAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 L N 2.139 123.319 121.223 -0.071 0.000 2.384 2 L HA 0.222 4.592 4.340 0.051 0.000 0.258 2 L C 0.678 177.467 176.870 -0.134 0.000 1.266 2 L CA -0.315 54.475 54.840 -0.083 0.000 1.162 2 L CB -0.293 41.754 42.059 -0.020 0.000 1.375 2 L HN 0.978 nan 8.230 nan 0.000 0.420 3 T N -0.286 114.097 114.554 -0.286 0.000 2.760 3 T HA -0.232 4.149 4.350 0.051 0.000 0.269 3 T C 0.981 175.444 174.700 -0.395 0.000 1.047 3 T CA 1.835 63.683 62.100 -0.420 0.000 1.139 3 T CB -0.297 68.145 68.868 -0.711 0.000 0.855 3 T HN 0.420 nan 8.240 nan 0.000 0.471 4 Y N 1.016 121.282 120.300 -0.056 0.000 2.524 4 Y HA 0.483 5.064 4.550 0.052 0.000 0.266 4 Y C 1.563 177.529 175.900 0.111 0.000 1.180 4 Y CA -0.520 57.551 58.100 -0.048 0.000 1.244 4 Y CB -0.415 37.767 38.460 -0.463 0.000 1.125 4 Y HN 0.353 nan 8.280 nan 0.000 0.524 5 G N 0.539 109.448 108.800 0.182 0.000 2.760 5 G HA2 0.083 4.074 3.960 0.051 0.000 0.246 5 G HA3 0.083 4.074 3.960 0.051 0.000 0.246 5 G C -0.204 174.819 174.900 0.204 0.000 1.359 5 G CA -0.748 44.481 45.100 0.215 0.000 0.861 5 G HN 0.589 nan 8.290 nan 0.000 0.541 6 A N 0.155 123.105 122.820 0.217 0.000 2.246 6 A HA 0.893 5.244 4.320 0.051 0.000 0.291 6 A C -1.484 176.261 177.584 0.267 0.000 1.103 6 A CA -0.385 51.762 52.037 0.184 0.000 0.844 6 A CB -0.162 18.926 19.000 0.146 0.000 1.136 6 A HN 0.835 nan 8.150 nan 0.000 0.500 7 P HA 0.495 nan 4.420 nan 0.000 0.272 7 P C -0.966 176.472 177.300 0.230 0.000 1.230 7 P CA 0.282 63.441 63.100 0.099 0.000 0.788 7 P CB 0.228 31.941 31.700 0.021 0.000 0.949 8 F N -1.955 118.059 119.950 0.106 0.000 2.654 8 F HA 0.414 4.972 4.527 0.051 0.000 0.308 8 F C -0.768 175.108 175.800 0.127 0.000 1.108 8 F CA -1.348 56.721 58.000 0.117 0.000 0.957 8 F CB 0.967 40.048 39.000 0.135 0.000 1.309 8 F HN 0.094 nan 8.300 nan 0.000 0.446 9 N N 2.006 120.935 118.700 0.382 0.000 2.452 9 N HA -0.018 4.752 4.740 0.051 0.000 0.266 9 N C 0.161 175.950 175.510 0.465 0.000 1.209 9 N CA 0.173 53.403 53.050 0.300 0.000 0.929 9 N CB 0.400 39.035 38.487 0.247 0.000 1.063 9 N HN 0.736 nan 8.380 nan 0.000 0.472 10 F N 6.704 126.716 119.950 0.104 0.000 2.187 10 F HA 0.193 4.751 4.527 0.051 0.000 0.295 10 F C -1.006 174.925 175.800 0.218 0.000 1.091 10 F CA 0.028 58.102 58.000 0.124 0.000 1.308 10 F CB -1.123 37.844 39.000 -0.054 0.000 1.030 10 F HN 0.512 nan 8.300 nan 0.000 0.487 11 P HA -0.197 nan 4.420 nan 0.000 0.215 11 P C 1.677 179.029 177.300 0.087 0.000 1.153 11 P CA 2.030 65.142 63.100 0.020 0.000 0.853 11 P CB -0.198 31.529 31.700 0.045 0.000 0.788 12 R N -1.412 119.194 120.500 0.178 0.000 2.081 12 R HA -0.178 4.193 4.340 0.051 0.000 0.235 12 R C 2.237 178.678 176.300 0.236 0.000 1.131 12 R CA 1.638 57.845 56.100 0.178 0.000 0.960 12 R CB -1.084 29.333 30.300 0.196 0.000 0.856 12 R HN 0.173 nan 8.270 nan 0.000 0.436 13 W N 1.282 122.692 121.300 0.183 0.000 2.338 13 W HA -0.164 4.527 4.660 0.051 0.000 0.304 13 W C 1.672 178.281 176.519 0.151 0.000 1.212 13 W CA 1.698 59.172 57.345 0.214 0.000 1.264 13 W CB -0.160 29.518 29.460 0.364 0.000 1.142 13 W HN 0.058 nan 8.180 nan 0.000 0.512 14 I N 0.461 121.197 120.570 0.276 0.000 2.226 14 I HA -0.313 3.888 4.170 0.051 0.000 0.245 14 I C 2.062 178.132 176.117 -0.078 0.000 1.100 14 I CA 1.701 63.011 61.300 0.018 0.000 1.374 14 I CB -0.769 37.161 38.000 -0.117 0.000 1.057 14 I HN -0.082 nan 8.210 nan 0.000 0.413 15 D N 0.984 121.368 120.400 -0.028 0.000 2.123 15 D HA -0.193 4.478 4.640 0.051 0.000 0.196 15 D C 2.041 178.303 176.300 -0.064 0.000 0.992 15 D CA 1.340 55.319 54.000 -0.034 0.000 0.833 15 D CB -0.229 40.569 40.800 -0.003 0.000 0.954 15 D HN 0.461 nan 8.370 nan 0.000 0.455 16 E N -0.663 119.479 120.200 -0.097 0.000 2.285 16 E HA -0.103 4.278 4.350 0.051 0.000 0.194 16 E C 0.917 177.246 176.600 -0.452 0.000 0.997 16 E CA 0.614 56.893 56.400 -0.202 0.000 0.845 16 E CB 0.042 29.605 29.700 -0.229 0.000 0.782 16 E HN 0.456 nan 8.360 nan 0.000 0.491 17 H N -1.000 117.733 119.070 -0.562 0.000 2.672 17 H HA 0.319 4.906 4.556 0.051 0.000 0.277 17 H C 1.472 176.434 175.328 -0.611 0.000 1.074 17 H CA 0.323 55.917 56.048 -0.756 0.000 1.173 17 H CB 0.491 29.608 29.762 -1.075 0.000 1.558 17 H HN 0.124 nan 8.280 nan 0.000 0.539 18 A N 1.015 123.665 122.820 -0.283 0.000 1.884 18 A HA -0.318 4.033 4.320 0.051 0.000 0.219 18 A C 1.925 179.417 177.584 -0.153 0.000 1.197 18 A CA 2.305 54.250 52.037 -0.154 0.000 0.637 18 A CB -0.940 18.026 19.000 -0.056 0.000 0.827 18 A HN 0.779 nan 8.150 nan 0.000 0.450 19 H N -2.096 116.920 119.070 -0.089 0.000 2.543 19 H HA 0.074 4.661 4.556 0.051 0.000 0.286 19 H C 1.165 176.460 175.328 -0.054 0.000 1.037 19 H CA 1.109 57.116 56.048 -0.068 0.000 1.250 19 H CB -0.264 29.450 29.762 -0.080 0.000 1.373 19 H HN 0.309 nan 8.280 nan 0.000 0.580 20 L N 0.594 121.542 121.223 -0.458 0.000 2.509 20 L HA 0.180 4.551 4.340 0.051 0.000 0.222 20 L C 0.428 177.241 176.870 -0.096 0.000 1.123 20 L CA 0.326 55.020 54.840 -0.243 0.000 0.856 20 L CB -0.435 41.447 42.059 -0.295 0.000 0.985 20 L HN 0.358 nan 8.230 nan 0.000 0.456 21 L N 1.158 122.331 121.223 -0.083 0.000 2.363 21 L HA 0.172 4.543 4.340 0.051 0.000 0.286 21 L C 0.226 177.102 176.870 0.010 0.000 1.106 21 L CA 0.264 55.094 54.840 -0.017 0.000 0.859 21 L CB -0.208 41.843 42.059 -0.012 0.000 1.223 21 L HN 0.089 nan 8.230 nan 0.000 0.446 22 K N 3.615 124.033 120.400 0.030 0.000 2.443 22 K HA 0.597 4.948 4.320 0.051 0.000 0.251 22 K C -2.579 174.063 176.600 0.070 0.000 0.972 22 K CA -2.022 54.293 56.287 0.046 0.000 0.833 22 K CB 2.043 34.569 32.500 0.044 0.000 1.317 22 K HN 0.100 nan 8.250 nan 0.000 0.441 23 P HA 0.013 nan 4.420 nan 0.000 0.271 23 P C -1.749 175.636 177.300 0.141 0.000 1.233 23 P CA -0.792 62.381 63.100 0.122 0.000 0.789 23 P CB 0.145 31.919 31.700 0.124 0.000 0.951 24 P HA -0.045 nan 4.420 nan 0.000 0.221 24 P C 1.083 178.494 177.300 0.185 0.000 1.155 24 P CA 1.027 64.261 63.100 0.224 0.000 0.812 24 P CB 0.038 31.909 31.700 0.284 0.000 0.801 25 V N 0.175 120.199 119.914 0.184 0.000 2.379 25 V HA 0.061 4.212 4.120 0.051 0.000 0.245 25 V C 1.978 178.143 176.094 0.118 0.000 1.044 25 V CA 1.823 64.219 62.300 0.160 0.000 1.036 25 V CB -1.746 30.169 31.823 0.154 0.000 0.664 25 V HN 0.370 nan 8.190 nan 0.000 0.453 26 G N 0.769 109.629 108.800 0.100 0.000 2.136 26 G HA2 -0.254 3.737 3.960 0.051 0.000 0.242 26 G HA3 -0.254 3.737 3.960 0.051 0.000 0.242 26 G C -0.009 174.938 174.900 0.078 0.000 0.989 26 G CA 0.299 45.446 45.100 0.078 0.000 0.682 26 G HN 0.476 nan 8.290 nan 0.000 0.522 27 N N 0.034 118.785 118.700 0.086 0.000 2.525 27 N HA 0.696 5.467 4.740 0.051 0.000 0.271 27 N C 0.215 175.777 175.510 0.087 0.000 1.194 27 N CA -0.083 53.020 53.050 0.090 0.000 0.964 27 N CB 0.968 39.508 38.487 0.087 0.000 1.126 27 N HN 0.484 nan 8.380 nan 0.000 0.452 28 R N 1.106 121.675 120.500 0.114 0.000 2.603 28 R HA 0.152 4.523 4.340 0.051 0.000 0.280 28 R C -1.605 174.801 176.300 0.177 0.000 1.185 28 R CA -0.435 55.753 56.100 0.146 0.000 1.039 28 R CB 0.390 30.788 30.300 0.165 0.000 1.247 28 R HN 0.595 nan 8.270 nan 0.000 0.413 29 Q N 3.334 123.213 119.800 0.130 0.000 2.267 29 Q HA 0.275 4.646 4.340 0.051 0.000 0.255 29 Q C 0.153 176.167 176.000 0.023 0.000 0.923 29 Q CA -0.427 55.422 55.803 0.077 0.000 0.925 29 Q CB 1.573 30.358 28.738 0.077 0.000 1.195 29 Q HN 0.596 nan 8.270 nan 0.000 0.417 30 V N 4.102 123.897 119.914 -0.198 0.000 2.323 30 V HA -0.040 4.111 4.120 0.051 0.000 0.244 30 V C 0.436 176.195 176.094 -0.558 0.000 1.041 30 V CA 0.976 62.896 62.300 -0.635 0.000 1.025 30 V CB -0.111 30.941 31.823 -1.285 0.000 0.656 30 V HN 0.676 nan 8.190 nan 0.000 0.451 31 W N 0.007 121.270 121.300 -0.062 0.000 2.761 31 W HA 0.564 5.254 4.660 0.051 0.000 0.340 31 W C -0.441 176.085 176.519 0.012 0.000 1.072 31 W CA -0.793 56.539 57.345 -0.021 0.000 1.215 31 W CB 1.320 30.690 29.460 -0.150 0.000 1.420 31 W HN 0.105 nan 8.180 nan 0.000 0.519 32 Q N 1.103 121.089 119.800 0.309 0.000 2.214 32 Q HA 0.147 4.518 4.340 0.051 0.000 0.251 32 Q C -0.095 176.052 176.000 0.244 0.000 0.936 32 Q CA -0.297 55.636 55.803 0.218 0.000 0.894 32 Q CB 1.098 29.942 28.738 0.175 0.000 1.252 32 Q HN 0.485 nan 8.270 nan 0.000 0.448 33 D N 0.822 121.325 120.400 0.173 0.000 2.697 33 D HA -0.137 4.534 4.640 0.051 0.000 0.235 33 D C -0.677 175.753 176.300 0.217 0.000 1.167 33 D CA 1.049 55.147 54.000 0.162 0.000 0.656 33 D CB -1.201 39.686 40.800 0.145 0.000 1.025 33 D HN 0.561 nan 8.370 nan 0.000 0.419 34 S N -1.545 114.236 115.700 0.135 0.000 2.599 34 S HA 0.480 4.980 4.470 0.051 0.000 0.294 34 S C 0.657 175.258 174.600 0.002 0.000 1.094 34 S CA -0.805 57.427 58.200 0.054 0.000 0.931 34 S CB 2.976 65.977 63.200 -0.332 0.000 1.093 34 S HN -0.056 nan 8.310 nan 0.000 0.488 35 D N 0.347 120.713 120.400 -0.057 0.000 2.117 35 D HA 0.024 4.695 4.640 0.051 0.000 0.198 35 D C -0.330 175.882 176.300 -0.147 0.000 0.982 35 D CA 0.771 54.686 54.000 -0.142 0.000 0.828 35 D CB -0.118 40.523 40.800 -0.266 0.000 0.967 35 D HN 0.562 nan 8.370 nan 0.000 0.464 36 F N 0.717 120.603 119.950 -0.106 0.000 2.424 36 F HA 0.301 4.859 4.527 0.051 0.000 0.356 36 F C 0.302 176.063 175.800 -0.065 0.000 1.110 36 F CA -0.835 57.105 58.000 -0.101 0.000 1.161 36 F CB 0.877 39.784 39.000 -0.154 0.000 1.115 36 F HN -0.160 nan 8.300 nan 0.000 0.507 37 I N 5.671 126.356 120.570 0.192 0.000 2.281 37 I HA 0.156 4.357 4.170 0.051 0.000 0.293 37 I C -0.677 175.503 176.117 0.106 0.000 1.085 37 I CA -0.478 60.896 61.300 0.123 0.000 1.257 37 I CB 0.517 38.575 38.000 0.098 0.000 1.430 37 I HN 0.174 nan 8.210 nan 0.000 0.489 38 V N 5.833 125.813 119.914 0.110 0.000 2.350 38 V HA 0.416 4.567 4.120 0.051 0.000 0.276 38 V C 0.434 176.531 176.094 0.005 0.000 1.028 38 V CA -0.275 62.061 62.300 0.059 0.000 0.860 38 V CB 1.351 33.252 31.823 0.130 0.000 0.990 38 V HN 0.852 nan 8.190 nan 0.000 0.453 39 T N 2.025 116.595 114.554 0.027 0.000 2.906 39 T HA 0.803 5.183 4.350 0.051 0.000 0.295 39 T C -0.958 173.809 174.700 0.113 0.000 1.075 39 T CA -0.764 61.372 62.100 0.060 0.000 1.005 39 T CB 2.025 70.938 68.868 0.075 0.000 1.136 39 T HN 0.223 nan 8.240 nan 0.000 0.498 40 V N 1.779 121.796 119.914 0.172 0.000 2.540 40 V HA 0.658 4.809 4.120 0.051 0.000 0.302 40 V C -0.573 175.612 176.094 0.151 0.000 1.035 40 V CA -0.709 61.711 62.300 0.201 0.000 0.873 40 V CB 1.736 33.752 31.823 0.323 0.000 0.992 40 V HN 0.927 nan 8.190 nan 0.000 0.428 41 V N 3.711 123.696 119.914 0.118 0.000 2.487 41 V HA 0.871 5.022 4.120 0.051 0.000 0.298 41 V C 0.579 176.719 176.094 0.077 0.000 1.028 41 V CA -0.119 62.243 62.300 0.102 0.000 0.860 41 V CB 1.398 33.293 31.823 0.120 0.000 0.991 41 V HN 0.950 nan 8.190 nan 0.000 0.427 42 G N 2.246 111.081 108.800 0.059 0.000 2.971 42 G HA2 0.874 4.865 3.960 0.051 0.000 0.235 42 G HA3 0.874 4.865 3.960 0.051 0.000 0.235 42 G C -0.270 174.653 174.900 0.038 0.000 1.351 42 G CA -0.310 44.812 45.100 0.037 0.000 1.039 42 G HN 1.101 nan 8.290 nan 0.000 0.563 43 G N -1.534 107.282 108.800 0.027 0.000 2.766 43 G HA2 0.678 4.669 3.960 0.051 0.000 0.288 43 G HA3 0.678 4.669 3.960 0.051 0.000 0.288 43 G C -3.230 171.683 174.900 0.023 0.000 1.408 43 G CA -1.184 43.933 45.100 0.027 0.000 0.852 43 G HN 0.487 nan 8.290 nan 0.000 0.487 44 P HA 0.225 nan 4.420 nan 0.000 0.281 44 P C -0.571 176.753 177.300 0.040 0.000 1.252 44 P CA -0.592 62.522 63.100 0.023 0.000 0.778 44 P CB 1.157 32.864 31.700 0.011 0.000 0.895 45 N N 1.691 120.420 118.700 0.048 0.000 2.538 45 N HA 0.215 4.985 4.740 0.051 0.000 0.292 45 N C -0.968 174.627 175.510 0.141 0.000 1.262 45 N CA -0.436 52.665 53.050 0.086 0.000 0.976 45 N CB 0.623 39.152 38.487 0.069 0.000 1.161 45 N HN 0.499 nan 8.380 nan 0.000 0.598 46 H N -0.563 118.523 119.070 0.028 0.000 2.974 46 H HA 0.326 4.912 4.556 0.051 0.000 0.285 46 H C -1.059 174.270 175.328 0.002 0.000 1.227 46 H CA -0.730 55.334 56.048 0.026 0.000 1.569 46 H CB 0.427 30.224 29.762 0.057 0.000 1.648 46 H HN 0.321 nan 8.280 nan 0.000 0.521 47 R N 2.672 123.155 120.500 -0.028 0.000 2.513 47 R HA 0.172 4.543 4.340 0.051 0.000 0.301 47 R C 0.518 176.726 176.300 -0.154 0.000 0.968 47 R CA -0.469 55.502 56.100 -0.216 0.000 0.872 47 R CB 1.739 31.926 30.300 -0.188 0.000 1.177 47 R HN 0.747 nan 8.270 nan 0.000 0.444 48 T N -3.457 111.013 114.554 -0.139 0.000 3.043 48 T HA 0.057 4.437 4.350 0.051 0.000 0.272 48 T C 0.322 174.982 174.700 -0.066 0.000 0.990 48 T CA -0.342 61.828 62.100 0.116 0.000 0.897 48 T CB 0.248 69.418 68.868 0.504 0.000 1.111 48 T HN 0.565 nan 8.240 nan 0.000 0.529 49 D N 0.489 120.598 120.400 -0.485 0.000 2.294 49 D HA 0.193 4.864 4.640 0.051 0.000 0.250 49 D C -1.247 174.727 176.300 -0.544 0.000 1.058 49 D CA -0.630 52.803 54.000 -0.946 0.000 0.950 49 D CB 1.225 41.365 40.800 -1.100 0.000 1.158 49 D HN 0.243 nan 8.370 nan 0.000 0.453 50 Y N -0.054 119.997 120.300 -0.414 0.000 2.328 50 Y HA 0.181 4.768 4.550 0.061 0.000 0.337 50 Y C 0.438 176.198 175.900 -0.233 0.000 0.966 50 Y CA -0.827 57.175 58.100 -0.164 0.000 1.136 50 Y CB 1.393 39.926 38.460 0.122 0.000 1.170 50 Y HN 0.438 nan 8.280 nan 0.000 0.470 51 H N 2.853 121.673 119.070 -0.417 0.000 2.548 51 H HA 0.126 4.712 4.556 0.051 0.000 0.331 51 H C -1.043 174.021 175.328 -0.440 0.000 1.093 51 H CA -0.568 55.122 56.048 -0.597 0.000 1.367 51 H CB 1.042 30.429 29.762 -0.626 0.000 1.455 51 H HN 0.661 nan 8.280 nan 0.000 0.519 52 D N 4.441 124.617 120.400 -0.374 0.000 2.462 52 D HA 0.059 4.730 4.640 0.051 0.000 0.249 52 D C -1.084 174.952 176.300 -0.440 0.000 1.117 52 D CA -0.577 53.270 54.000 -0.256 0.000 0.900 52 D CB 0.416 41.165 40.800 -0.085 0.000 1.039 52 D HN 0.464 nan 8.370 nan 0.000 0.516 53 D N 3.427 123.459 120.400 -0.613 0.000 2.277 53 D HA 0.155 4.826 4.640 0.051 0.000 0.249 53 D C -1.519 174.501 176.300 -0.466 0.000 1.134 53 D CA -2.055 51.618 54.000 -0.546 0.000 0.863 53 D CB 2.141 42.654 40.800 -0.478 0.000 1.143 53 D HN 0.193 nan 8.370 nan 0.000 0.458 54 P HA -0.014 nan 4.420 nan 0.000 0.230 54 P C 0.275 177.330 177.300 -0.408 0.000 1.158 54 P CA 0.566 63.322 63.100 -0.574 0.000 0.769 54 P CB 0.633 32.235 31.700 -0.162 0.000 0.807 55 L N -0.915 120.155 121.223 -0.254 0.000 2.256 55 L HA 0.392 4.763 4.340 0.051 0.000 0.261 55 L C 0.730 177.520 176.870 -0.134 0.000 1.022 55 L CA -1.385 53.365 54.840 -0.149 0.000 0.828 55 L CB 1.341 43.355 42.059 -0.075 0.000 1.374 55 L HN -0.247 nan 8.230 nan 0.000 0.436 56 E N 0.232 120.383 120.200 -0.082 0.000 2.371 56 E HA 0.298 4.679 4.350 0.051 0.000 0.257 56 E C -1.123 175.444 176.600 -0.055 0.000 1.134 56 E CA -0.458 55.897 56.400 -0.074 0.000 0.919 56 E CB 0.714 30.385 29.700 -0.049 0.000 1.025 56 E HN 0.404 nan 8.360 nan 0.000 0.438 57 E N 0.896 121.054 120.200 -0.070 0.000 2.256 57 E HA 0.259 4.640 4.350 0.051 0.000 0.268 57 E C -1.489 175.044 176.600 -0.112 0.000 0.877 57 E CA -0.595 55.733 56.400 -0.120 0.000 0.757 57 E CB 1.654 31.252 29.700 -0.170 0.000 1.183 57 E HN 0.300 nan 8.360 nan 0.000 0.418 58 F N 3.124 122.903 119.950 -0.286 0.000 2.404 58 F HA 0.557 5.115 4.527 0.052 0.000 0.339 58 F C -1.399 174.247 175.800 -0.257 0.000 1.105 58 F CA -0.591 57.307 58.000 -0.170 0.000 1.087 58 F CB 0.552 39.468 39.000 -0.140 0.000 1.143 58 F HN 0.341 nan 8.300 nan 0.000 0.491 59 F N 5.768 125.191 119.950 -0.879 0.000 2.551 59 F HA 0.414 4.973 4.527 0.053 0.000 0.316 59 F C -1.352 174.039 175.800 -0.681 0.000 1.089 59 F CA -0.863 56.831 58.000 -0.511 0.000 0.915 59 F CB 1.748 40.687 39.000 -0.102 0.000 1.186 59 F HN 0.358 nan 8.300 nan 0.000 0.456 60 Y N 3.083 123.258 120.300 -0.209 0.000 2.359 60 Y HA 0.292 4.872 4.550 0.051 0.000 0.336 60 Y C -0.824 175.110 175.900 0.058 0.000 1.098 60 Y CA -1.701 56.357 58.100 -0.071 0.000 1.272 60 Y CB 0.894 39.412 38.460 0.096 0.000 1.112 60 Y HN 0.607 nan 8.280 nan 0.000 0.481 61 Q N 5.612 125.567 119.800 0.258 0.000 2.325 61 Q HA 0.279 4.650 4.340 0.051 0.000 0.256 61 Q C 0.041 175.999 176.000 -0.071 0.000 1.142 61 Q CA 0.407 56.259 55.803 0.082 0.000 0.902 61 Q CB 0.309 29.099 28.738 0.087 0.000 1.350 61 Q HN 0.905 nan 8.270 nan 0.000 0.449 62 L N 2.434 123.534 121.223 -0.204 0.000 2.068 62 L HA 0.098 4.468 4.340 0.051 0.000 0.204 62 L C 0.575 177.360 176.870 -0.142 0.000 1.076 62 L CA 0.905 55.567 54.840 -0.298 0.000 0.753 62 L CB 0.013 41.883 42.059 -0.314 0.000 0.910 62 L HN 0.431 nan 8.230 nan 0.000 0.439 63 R N -0.417 120.029 120.500 -0.090 0.000 2.621 63 R HA 0.537 4.908 4.340 0.051 0.000 0.292 63 R C -0.063 176.223 176.300 -0.022 0.000 0.969 63 R CA 0.021 56.089 56.100 -0.053 0.000 0.887 63 R CB 1.882 32.147 30.300 -0.058 0.000 1.180 63 R HN 0.197 nan 8.270 nan 0.000 0.450 64 G N 2.305 111.099 108.800 -0.010 0.000 2.698 64 G HA2 -0.256 3.735 3.960 0.051 0.000 0.233 64 G HA3 -0.256 3.735 3.960 0.051 0.000 0.233 64 G C -1.049 173.859 174.900 0.014 0.000 1.352 64 G CA -0.783 44.319 45.100 0.003 0.000 0.879 64 G HN 0.614 nan 8.290 nan 0.000 0.567 65 N N 0.236 118.950 118.700 0.024 0.000 2.292 65 N HA 0.799 5.570 4.740 0.051 0.000 0.303 65 N C 0.150 175.694 175.510 0.057 0.000 1.140 65 N CA 0.240 53.311 53.050 0.036 0.000 0.788 65 N CB 2.058 40.565 38.487 0.033 0.000 1.361 65 N HN 1.601 nan 8.380 nan 0.000 0.489 66 A N 0.429 123.291 122.820 0.070 0.000 2.515 66 A HA 0.784 5.135 4.320 0.051 0.000 0.299 66 A C -2.135 175.532 177.584 0.138 0.000 1.179 66 A CA -0.624 51.458 52.037 0.075 0.000 0.656 66 A CB 1.302 20.304 19.000 0.004 0.000 1.306 66 A HN 0.723 nan 8.150 nan 0.000 0.459 67 Y N -2.303 117.949 120.300 -0.080 0.000 2.624 67 Y HA 0.747 5.326 4.550 0.048 0.000 0.334 67 Y C -1.773 174.047 175.900 -0.133 0.000 1.155 67 Y CA -1.439 56.584 58.100 -0.129 0.000 1.046 67 Y CB 0.910 39.302 38.460 -0.114 0.000 1.316 67 Y HN 0.538 nan 8.280 nan 0.000 0.457 68 L N 3.450 124.622 121.223 -0.085 0.000 2.305 68 L HA 0.454 4.825 4.340 0.051 0.000 0.284 68 L C -0.713 176.145 176.870 -0.021 0.000 1.013 68 L CA -0.867 53.895 54.840 -0.130 0.000 0.819 68 L CB 1.378 43.329 42.059 -0.180 0.000 1.227 68 L HN 0.625 nan 8.230 nan 0.000 0.417 69 N N 4.154 122.816 118.700 -0.062 0.000 2.488 69 N HA 0.599 5.370 4.740 0.051 0.000 0.274 69 N C -0.585 174.958 175.510 0.056 0.000 1.111 69 N CA 0.004 53.046 53.050 -0.013 0.000 0.974 69 N CB 1.552 39.980 38.487 -0.099 0.000 1.089 69 N HN 0.422 nan 8.380 nan 0.000 0.465 70 L N 0.379 121.647 121.223 0.073 0.000 2.250 70 L HA 0.635 5.006 4.340 0.051 0.000 0.252 70 L C -1.057 175.765 176.870 -0.080 0.000 1.054 70 L CA -0.938 53.993 54.840 0.152 0.000 0.856 70 L CB 1.634 43.760 42.059 0.111 0.000 1.443 70 L HN 0.384 nan 8.230 nan 0.000 0.427 71 W N -0.325 120.998 121.300 0.038 0.000 2.647 71 W HA 0.524 5.179 4.660 -0.008 0.000 0.328 71 W C 0.261 176.760 176.519 -0.033 0.000 1.018 71 W CA -0.413 56.873 57.345 -0.098 0.000 1.245 71 W CB 1.853 31.151 29.460 -0.269 0.000 1.356 71 W HN 0.056 nan 8.180 nan 0.000 0.443 72 V N 2.485 122.502 119.914 0.172 0.000 3.431 72 V HA 0.033 4.184 4.120 0.051 0.000 0.253 72 V C 0.339 176.496 176.094 0.104 0.000 1.184 72 V CA 1.890 64.260 62.300 0.118 0.000 1.104 72 V CB 0.379 32.241 31.823 0.066 0.000 0.799 72 V HN 0.682 nan 8.190 nan 0.000 0.462 73 D N -1.600 118.874 120.400 0.122 0.000 2.001 73 D HA 0.227 4.898 4.640 0.051 0.000 0.337 73 D C 1.310 177.661 176.300 0.085 0.000 1.148 73 D CA 1.093 55.142 54.000 0.081 0.000 1.057 73 D CB 1.678 42.514 40.800 0.060 0.000 1.884 73 D HN 0.416 nan 8.370 nan 0.000 0.529 74 G N -0.165 108.736 108.800 0.169 0.000 4.446 74 G HA2 0.338 4.328 3.960 0.051 0.000 0.205 74 G HA3 0.338 4.328 3.960 0.051 0.000 0.205 74 G C 0.199 175.360 174.900 0.436 0.000 0.820 74 G CA 0.241 45.455 45.100 0.191 0.000 0.792 74 G HN 0.393 nan 8.290 nan 0.000 0.525 75 R N 0.981 121.672 120.500 0.318 0.000 2.514 75 R HA 0.834 5.205 4.340 0.051 0.000 0.301 75 R C 0.061 176.244 176.300 -0.195 0.000 0.962 75 R CA -0.813 55.343 56.100 0.093 0.000 0.882 75 R CB 0.307 30.623 30.300 0.027 0.000 1.143 75 R HN 0.320 nan 8.270 nan 0.000 0.452 76 R N 2.007 122.148 120.500 -0.598 0.000 2.442 76 R HA 0.226 4.597 4.340 0.051 0.000 0.291 76 R C -0.447 175.641 176.300 -0.352 0.000 1.069 76 R CA -0.099 55.511 56.100 -0.816 0.000 1.022 76 R CB 0.634 30.453 30.300 -0.801 0.000 0.976 76 R HN 0.695 nan 8.270 nan 0.000 0.443 77 E N 2.256 122.301 120.200 -0.258 0.000 2.339 77 E HA 0.357 4.738 4.350 0.051 0.000 0.262 77 E C -0.789 175.759 176.600 -0.088 0.000 0.934 77 E CA -1.061 55.262 56.400 -0.129 0.000 0.802 77 E CB 2.645 32.302 29.700 -0.072 0.000 1.275 77 E HN 0.373 nan 8.360 nan 0.000 0.427 78 R N 0.220 120.675 120.500 -0.075 0.000 2.483 78 R HA 0.577 4.948 4.340 0.051 0.000 0.303 78 R C -1.649 174.599 176.300 -0.088 0.000 0.987 78 R CA -0.388 55.684 56.100 -0.047 0.000 0.881 78 R CB 1.247 31.501 30.300 -0.077 0.000 1.177 78 R HN 0.496 nan 8.270 nan 0.000 0.451 79 A N 4.307 127.060 122.820 -0.112 0.000 2.273 79 A HA 0.309 4.660 4.320 0.051 0.000 0.320 79 A C -0.971 176.484 177.584 -0.214 0.000 1.358 79 A CA -0.723 51.169 52.037 -0.242 0.000 0.910 79 A CB 0.532 19.267 19.000 -0.441 0.000 1.159 79 A HN 0.876 nan 8.150 nan 0.000 0.526 80 D N 1.297 121.598 120.400 -0.165 0.000 2.382 80 D HA 0.372 5.043 4.640 0.051 0.000 0.245 80 D C -0.266 175.946 176.300 -0.148 0.000 1.120 80 D CA 0.599 54.541 54.000 -0.096 0.000 0.890 80 D CB 0.902 41.646 40.800 -0.093 0.000 1.201 80 D HN 0.444 nan 8.370 nan 0.000 0.433 81 L N 3.019 124.192 121.223 -0.085 0.000 2.426 81 L HA 0.287 4.657 4.340 0.051 0.000 0.255 81 L C -0.124 176.737 176.870 -0.016 0.000 1.080 81 L CA -0.765 54.025 54.840 -0.083 0.000 0.960 81 L CB 0.323 42.332 42.059 -0.082 0.000 1.326 81 L HN 0.147 nan 8.230 nan 0.000 0.441 82 K N 1.636 122.026 120.400 -0.017 0.000 2.295 82 K HA 0.067 4.418 4.320 0.051 0.000 0.270 82 K C 0.292 176.909 176.600 0.029 0.000 1.011 82 K CA -0.156 56.134 56.287 0.004 0.000 0.953 82 K CB 0.550 33.047 32.500 -0.004 0.000 0.956 82 K HN 0.310 nan 8.250 nan 0.000 0.477 83 E N 0.985 121.202 120.200 0.028 0.000 2.694 83 E HA -0.071 4.310 4.350 0.051 0.000 0.250 83 E C 0.499 177.139 176.600 0.066 0.000 0.963 83 E CA 1.102 57.523 56.400 0.035 0.000 0.949 83 E CB -0.146 29.564 29.700 0.016 0.000 0.911 83 E HN 0.733 nan 8.360 nan 0.000 0.500 84 G N 4.061 112.932 108.800 0.117 0.000 2.218 84 G HA2 -0.201 3.790 3.960 0.051 0.000 0.216 84 G HA3 -0.201 3.790 3.960 0.051 0.000 0.216 84 G C -0.241 174.825 174.900 0.277 0.000 0.994 84 G CA 0.035 45.266 45.100 0.218 0.000 0.637 84 G HN 0.639 nan 8.290 nan 0.000 0.505 85 D N 1.192 121.704 120.400 0.187 0.000 2.341 85 D HA 0.578 5.249 4.640 0.051 0.000 0.245 85 D C 1.096 177.493 176.300 0.161 0.000 1.106 85 D CA 0.376 54.450 54.000 0.123 0.000 0.905 85 D CB 1.216 42.042 40.800 0.043 0.000 1.202 85 D HN 0.747 nan 8.370 nan 0.000 0.426 86 I N -1.540 119.054 120.570 0.039 0.000 2.846 86 I HA 0.783 4.983 4.170 0.051 0.000 0.307 86 I C -0.957 175.204 176.117 0.073 0.000 1.053 86 I CA -1.096 60.162 61.300 -0.070 0.000 1.050 86 I CB 2.232 40.112 38.000 -0.200 0.000 1.239 86 I HN 0.125 nan 8.210 nan 0.000 0.439 87 F N 4.455 124.285 119.950 -0.200 0.000 2.654 87 F HA 0.629 5.186 4.527 0.049 0.000 0.314 87 F C -2.471 173.332 175.800 0.005 0.000 1.116 87 F CA -0.915 57.034 58.000 -0.085 0.000 1.017 87 F CB 1.873 40.793 39.000 -0.132 0.000 1.285 87 F HN 0.549 nan 8.300 nan 0.000 0.448 88 L N 6.745 127.647 121.223 -0.535 0.000 2.325 88 L HA 0.668 5.039 4.340 0.051 0.000 0.281 88 L C -1.748 174.606 176.870 -0.860 0.000 1.004 88 L CA -0.718 53.868 54.840 -0.423 0.000 0.823 88 L CB 1.299 43.285 42.059 -0.121 0.000 1.236 88 L HN 0.674 nan 8.230 nan 0.000 0.415 89 L N 8.421 129.258 121.223 -0.644 0.000 2.276 89 L HA 0.663 5.034 4.340 0.051 0.000 0.286 89 L C -2.265 174.466 176.870 -0.231 0.000 1.061 89 L CA -1.652 52.877 54.840 -0.519 0.000 0.807 89 L CB 0.767 42.667 42.059 -0.265 0.000 1.177 89 L HN 0.485 nan 8.230 nan 0.000 0.429 90 P HA 0.202 nan 4.420 nan 0.000 0.270 90 P C -2.617 174.644 177.300 -0.065 0.000 1.223 90 P CA -0.966 62.090 63.100 -0.074 0.000 0.785 90 P CB -0.238 31.449 31.700 -0.022 0.000 0.923 91 P HA -0.016 nan 4.420 nan 0.000 0.269 91 P C 0.034 177.288 177.300 -0.077 0.000 1.209 91 P CA 0.776 63.776 63.100 -0.166 0.000 0.776 91 P CB -0.027 31.558 31.700 -0.193 0.000 0.876 92 H N -2.392 116.661 119.070 -0.028 0.000 3.641 92 H HA -0.134 4.452 4.556 0.051 0.000 0.193 92 H C -0.126 175.225 175.328 0.037 0.000 1.013 92 H CA 0.434 56.471 56.048 -0.017 0.000 1.212 92 H CB -2.107 27.641 29.762 -0.022 0.000 1.089 92 H HN 0.171 nan 8.280 nan 0.000 0.339 93 V N 4.154 124.164 119.914 0.159 0.000 2.479 93 V HA 0.041 4.192 4.120 0.051 0.000 0.281 93 V C 1.194 177.483 176.094 0.325 0.000 1.031 93 V CA -0.019 62.400 62.300 0.198 0.000 1.038 93 V CB 0.862 32.782 31.823 0.163 0.000 0.981 93 V HN 0.107 nan 8.190 nan 0.000 0.478 94 R N 5.643 126.328 120.500 0.310 0.000 2.449 94 R HA 0.256 4.627 4.340 0.051 0.000 0.296 94 R C 0.048 176.673 176.300 0.540 0.000 1.047 94 R CA 0.114 56.442 56.100 0.381 0.000 1.018 94 R CB -0.022 30.491 30.300 0.356 0.000 0.962 94 R HN 0.981 nan 8.270 nan 0.000 0.428 95 H N -1.763 117.509 119.070 0.337 0.000 2.974 95 H HA 0.353 4.939 4.556 0.050 0.000 0.366 95 H C -1.407 173.896 175.328 -0.041 0.000 1.155 95 H CA -0.719 55.432 56.048 0.172 0.000 1.186 95 H CB 1.833 31.674 29.762 0.132 0.000 1.799 95 H HN 0.398 nan 8.280 nan 0.000 0.541 96 S N 3.210 118.736 115.700 -0.291 0.000 2.653 96 S HA 0.371 4.872 4.470 0.051 0.000 0.272 96 S C -2.901 171.550 174.600 -0.249 0.000 1.221 96 S CA -1.331 56.598 58.200 -0.451 0.000 1.149 96 S CB 0.434 63.076 63.200 -0.930 0.000 1.029 96 S HN 0.435 nan 8.310 nan 0.000 0.481 97 P HA 0.209 nan 4.420 nan 0.000 0.271 97 P C -1.014 176.155 177.300 -0.218 0.000 1.226 97 P CA -0.197 62.844 63.100 -0.098 0.000 0.765 97 P CB 0.449 32.200 31.700 0.085 0.000 0.835 98 Q N 3.705 123.248 119.800 -0.427 0.000 2.368 98 Q HA 0.346 4.717 4.340 0.051 0.000 0.263 98 Q C -0.121 175.655 176.000 -0.373 0.000 1.009 98 Q CA -0.158 55.330 55.803 -0.527 0.000 0.818 98 Q CB 1.960 30.005 28.738 -1.155 0.000 1.239 98 Q HN 0.392 nan 8.270 nan 0.000 0.464 99 R N 3.245 123.654 120.500 -0.152 0.000 2.494 99 R HA 0.242 4.612 4.340 0.051 0.000 0.284 99 R C -1.746 174.548 176.300 -0.011 0.000 1.525 99 R CA -1.373 54.695 56.100 -0.054 0.000 1.460 99 R CB 1.340 31.636 30.300 -0.007 0.000 1.134 99 R HN 0.318 nan 8.270 nan 0.000 0.592 100 P HA -0.142 nan 4.420 nan 0.000 0.227 100 P C -0.483 176.834 177.300 0.029 0.000 1.161 100 P CA 0.868 63.988 63.100 0.034 0.000 0.788 100 P CB 0.373 32.118 31.700 0.076 0.000 0.822 101 E N 0.459 120.676 120.200 0.029 0.000 2.197 101 E HA 0.559 4.940 4.350 0.051 0.000 0.281 101 E C -0.358 176.250 176.600 0.014 0.000 0.995 101 E CA -1.129 55.283 56.400 0.021 0.000 0.808 101 E CB 1.414 31.126 29.700 0.021 0.000 1.093 101 E HN -0.058 nan 8.360 nan 0.000 0.394 102 A N 2.633 125.459 122.820 0.010 0.000 2.466 102 A HA 0.438 4.789 4.320 0.051 0.000 0.238 102 A C 1.362 178.948 177.584 0.003 0.000 1.074 102 A CA 0.402 52.444 52.037 0.007 0.000 0.774 102 A CB -0.411 18.592 19.000 0.005 0.000 1.015 102 A HN 1.241 nan 8.150 nan 0.000 0.498 103 G N 0.289 109.089 108.800 -0.000 0.000 2.168 103 G HA2 -0.213 3.778 3.960 0.051 0.000 0.263 103 G HA3 -0.213 3.778 3.960 0.051 0.000 0.263 103 G C 0.603 175.496 174.900 -0.011 0.000 0.977 103 G CA 0.769 45.864 45.100 -0.008 0.000 0.659 103 G HN 1.375 nan 8.290 nan 0.000 0.533 104 S N -0.207 115.491 115.700 -0.003 0.000 2.617 104 S HA 0.796 5.296 4.470 0.051 0.000 0.269 104 S C 0.310 174.907 174.600 -0.005 0.000 1.292 104 S CA 0.782 58.981 58.200 -0.001 0.000 1.010 104 S CB 1.196 64.403 63.200 0.012 0.000 0.944 104 S HN 1.905 nan 8.310 nan 0.000 0.536 105 A N 2.025 124.838 122.820 -0.011 0.000 2.480 105 A HA 0.542 4.893 4.320 0.051 0.000 0.289 105 A C -0.917 176.663 177.584 -0.008 0.000 1.044 105 A CA -0.572 51.456 52.037 -0.015 0.000 0.761 105 A CB 0.570 19.532 19.000 -0.063 0.000 1.289 105 A HN 0.876 nan 8.150 nan 0.000 0.401 106 C N 4.039 123.366 119.300 0.044 0.000 2.396 106 C HA 0.736 5.227 4.460 0.051 0.000 0.321 106 C C -0.523 174.537 174.990 0.117 0.000 1.233 106 C CA -0.717 58.352 59.018 0.084 0.000 1.440 106 C CB 0.328 28.159 27.740 0.151 0.000 2.110 106 C HN 1.199 nan 8.230 nan 0.000 0.473 107 L N 7.357 128.664 121.223 0.141 0.000 2.361 107 L HA 0.619 4.990 4.340 0.051 0.000 0.278 107 L C -0.570 176.378 176.870 0.129 0.000 1.113 107 L CA 0.660 55.627 54.840 0.210 0.000 0.849 107 L CB 0.844 43.109 42.059 0.343 0.000 1.155 107 L HN 0.552 nan 8.230 nan 0.000 0.452 108 V N 7.393 127.338 119.914 0.051 0.000 2.407 108 V HA 0.469 4.620 4.120 0.051 0.000 0.291 108 V C 0.013 176.076 176.094 -0.050 0.000 1.018 108 V CA -0.418 61.796 62.300 -0.143 0.000 0.842 108 V CB 1.476 33.175 31.823 -0.206 0.000 0.996 108 V HN 0.632 nan 8.190 nan 0.000 0.426 109 I N 4.759 125.316 120.570 -0.022 0.000 2.433 109 I HA 0.585 4.786 4.170 0.051 0.000 0.292 109 I C 0.059 176.177 176.117 0.002 0.000 1.001 109 I CA -0.279 61.028 61.300 0.012 0.000 1.119 109 I CB 1.831 39.817 38.000 -0.022 0.000 1.289 109 I HN 0.658 nan 8.210 nan 0.000 0.438 110 E N 5.411 125.644 120.200 0.055 0.000 2.447 110 E HA 0.629 5.009 4.350 0.051 0.000 0.258 110 E C -1.038 175.653 176.600 0.152 0.000 0.916 110 E CA -1.195 55.250 56.400 0.075 0.000 0.846 110 E CB 2.212 31.947 29.700 0.058 0.000 1.517 110 E HN 0.426 nan 8.360 nan 0.000 0.418 111 R N 0.519 121.078 120.500 0.098 0.000 2.778 111 R HA 0.278 4.649 4.340 0.051 0.000 0.277 111 R C -0.541 175.773 176.300 0.024 0.000 0.977 111 R CA -0.886 55.246 56.100 0.053 0.000 0.950 111 R CB 1.540 31.838 30.300 -0.003 0.000 1.165 111 R HN 0.356 nan 8.270 nan 0.000 0.474 112 Q N 2.153 121.949 119.800 -0.008 0.000 2.289 112 Q HA 0.065 4.436 4.340 0.051 0.000 0.273 112 Q C -0.462 175.534 176.000 -0.005 0.000 1.029 112 Q CA 0.314 56.118 55.803 0.002 0.000 0.896 112 Q CB 0.848 29.578 28.738 -0.014 0.000 1.182 112 Q HN 0.137 nan 8.270 nan 0.000 0.385 113 R N 3.361 123.870 120.500 0.014 0.000 2.340 113 R HA 0.275 4.646 4.340 0.051 0.000 0.300 113 R C -2.127 174.175 176.300 0.004 0.000 1.069 113 R CA -1.427 54.678 56.100 0.009 0.000 0.984 113 R CB -0.324 29.992 30.300 0.026 0.000 1.003 113 R HN 0.375 nan 8.270 nan 0.000 0.459 114 P HA 0.093 nan 4.420 nan 0.000 0.272 114 P C -0.826 176.477 177.300 0.004 0.000 1.223 114 P CA -0.298 62.799 63.100 -0.006 0.000 0.784 114 P CB 0.722 32.415 31.700 -0.012 0.000 0.923 115 A N 1.981 124.804 122.820 0.004 0.000 2.546 115 A HA 0.396 4.747 4.320 0.051 0.000 0.243 115 A C 1.525 179.115 177.584 0.010 0.000 1.063 115 A CA 0.913 52.956 52.037 0.009 0.000 0.757 115 A CB -1.407 17.596 19.000 0.006 0.000 0.991 115 A HN 0.881 nan 8.150 nan 0.000 0.503 116 G N 1.186 109.996 108.800 0.015 0.000 2.234 116 G HA2 -0.238 3.753 3.960 0.051 0.000 0.235 116 G HA3 -0.238 3.753 3.960 0.051 0.000 0.235 116 G C 0.372 175.285 174.900 0.022 0.000 0.997 116 G CA 0.397 45.507 45.100 0.016 0.000 0.623 116 G HN 1.141 nan 8.290 nan 0.000 0.514 117 M N 2.393 122.007 119.600 0.022 0.000 2.069 117 M HA 0.638 5.148 4.480 0.051 0.000 0.349 117 M C -0.026 176.295 176.300 0.036 0.000 1.194 117 M CA -0.407 54.910 55.300 0.028 0.000 1.081 117 M CB 0.161 32.771 32.600 0.017 0.000 1.500 117 M HN 0.181 nan 8.290 nan 0.000 0.438 118 L N 3.151 124.401 121.223 0.045 0.000 2.352 118 L HA 0.557 4.928 4.340 0.051 0.000 0.269 118 L C -0.575 176.327 176.870 0.054 0.000 1.034 118 L CA -0.967 53.905 54.840 0.054 0.000 0.806 118 L CB 1.477 43.567 42.059 0.051 0.000 1.244 118 L HN 0.565 nan 8.230 nan 0.000 0.447 119 D N -0.002 120.440 120.400 0.070 0.000 2.193 119 D HA 0.565 5.236 4.640 0.051 0.000 0.249 119 D C -0.115 176.172 176.300 -0.021 0.000 1.034 119 D CA 0.037 54.056 54.000 0.032 0.000 0.902 119 D CB 1.939 42.824 40.800 0.141 0.000 1.182 119 D HN 0.656 nan 8.370 nan 0.000 0.436 120 G N 0.505 109.200 108.800 -0.174 0.000 2.482 120 G HA2 0.602 4.593 3.960 0.051 0.000 0.317 120 G HA3 0.602 4.593 3.960 0.051 0.000 0.317 120 G C -1.440 173.177 174.900 -0.472 0.000 1.241 120 G CA -0.517 44.484 45.100 -0.166 0.000 0.967 120 G HN 0.304 nan 8.290 nan 0.000 0.482 121 F N 0.319 120.246 119.950 -0.039 0.000 2.507 121 F HA 0.470 5.028 4.527 0.052 0.000 0.328 121 F C 0.305 175.899 175.800 -0.343 0.000 1.136 121 F CA -0.587 57.308 58.000 -0.175 0.000 0.930 121 F CB 2.558 41.475 39.000 -0.138 0.000 1.166 121 F HN 0.391 nan 8.300 nan 0.000 0.436 122 E N 2.450 122.430 120.200 -0.366 0.000 2.336 122 E HA 0.445 4.826 4.350 0.051 0.000 0.267 122 E C -1.499 174.730 176.600 -0.618 0.000 0.906 122 E CA -0.947 55.215 56.400 -0.395 0.000 0.781 122 E CB 2.732 32.251 29.700 -0.302 0.000 1.261 122 E HN 0.439 nan 8.360 nan 0.000 0.436 123 W N 1.116 122.213 121.300 -0.338 0.000 2.883 123 W HA 0.375 5.064 4.660 0.048 0.000 0.335 123 W C -1.071 175.269 176.519 -0.298 0.000 1.083 123 W CA -0.593 56.598 57.345 -0.257 0.000 1.233 123 W CB 1.449 30.502 29.460 -0.678 0.000 1.412 123 W HN 0.564 nan 8.180 nan 0.000 0.490 124 Y N 0.663 121.176 120.300 0.355 0.000 2.549 124 Y HA 0.360 4.946 4.550 0.059 0.000 0.339 124 Y C 0.432 176.599 175.900 0.445 0.000 1.053 124 Y CA -0.657 57.624 58.100 0.301 0.000 1.105 124 Y CB 1.450 40.079 38.460 0.282 0.000 1.258 124 Y HN 0.252 nan 8.280 nan 0.000 0.478 125 C N 2.563 122.171 119.300 0.514 0.000 2.527 125 C HA 0.112 4.602 4.460 0.051 0.000 0.396 125 C C 1.594 176.806 174.990 0.370 0.000 1.289 125 C CA -0.259 59.020 59.018 0.435 0.000 2.047 125 C CB -0.322 27.623 27.740 0.340 0.000 2.568 125 C HN 0.918 nan 8.230 nan 0.000 0.573 126 D N 2.471 123.048 120.400 0.294 0.000 2.144 126 D HA -0.089 4.582 4.640 0.051 0.000 0.199 126 D C 1.974 178.376 176.300 0.170 0.000 0.984 126 D CA 1.839 55.963 54.000 0.206 0.000 0.834 126 D CB 0.055 40.933 40.800 0.129 0.000 0.955 126 D HN 0.794 nan 8.370 nan 0.000 0.465 127 A N 0.581 123.500 122.820 0.165 0.000 1.823 127 A HA -0.151 4.200 4.320 0.051 0.000 0.214 127 A C 2.442 180.110 177.584 0.139 0.000 1.225 127 A CA 1.778 53.896 52.037 0.135 0.000 0.604 127 A CB -0.834 18.242 19.000 0.126 0.000 0.878 127 A HN 0.485 nan 8.150 nan 0.000 0.450 128 C N -2.330 117.065 119.300 0.158 0.000 2.791 128 C HA 0.554 5.045 4.460 0.051 0.000 0.270 128 C C 1.890 176.970 174.990 0.151 0.000 1.257 128 C CA 0.040 59.127 59.018 0.115 0.000 1.699 128 C CB -0.651 27.123 27.740 0.056 0.000 1.904 128 C HN 1.764 nan 8.230 nan 0.000 0.603 129 G N 0.533 109.484 108.800 0.252 0.000 2.175 129 G HA2 -0.312 3.678 3.960 0.051 0.000 0.265 129 G HA3 -0.312 3.678 3.960 0.051 0.000 0.265 129 G C -0.002 175.094 174.900 0.327 0.000 0.979 129 G CA 0.918 46.234 45.100 0.360 0.000 0.663 129 G HN 0.926 nan 8.290 nan 0.000 0.533 130 H N -0.504 118.647 119.070 0.136 0.000 2.679 130 H HA 0.502 5.082 4.556 0.040 0.000 0.369 130 H C 0.729 176.140 175.328 0.139 0.000 1.178 130 H CA -0.271 55.819 56.048 0.070 0.000 1.419 130 H CB 0.630 30.394 29.762 0.003 0.000 1.458 130 H HN 0.331 nan 8.280 nan 0.000 0.605 131 L N 4.645 125.597 121.223 -0.452 0.000 2.462 131 L HA 0.044 4.415 4.340 0.051 0.000 0.272 131 L C 0.037 176.777 176.870 -0.216 0.000 1.166 131 L CA 0.408 54.935 54.840 -0.522 0.000 0.880 131 L CB 0.260 41.969 42.059 -0.583 0.000 1.142 131 L HN 0.646 nan 8.230 nan 0.000 0.473 132 V N 3.948 123.821 119.914 -0.068 0.000 2.795 132 V HA 0.150 4.301 4.120 0.051 0.000 0.243 132 V C -0.023 176.218 176.094 0.244 0.000 1.069 132 V CA 0.739 63.138 62.300 0.164 0.000 1.089 132 V CB -0.495 31.508 31.823 0.301 0.000 0.756 132 V HN 0.951 nan 8.190 nan 0.000 0.471 133 H N -0.217 118.898 119.070 0.076 0.000 3.112 133 H HA 0.623 5.209 4.556 0.050 0.000 0.347 133 H C -0.822 174.583 175.328 0.127 0.000 1.188 133 H CA -0.912 55.223 56.048 0.145 0.000 1.240 133 H CB 1.289 31.227 29.762 0.293 0.000 1.920 133 H HN 0.127 nan 8.280 nan 0.000 0.535 134 R N 4.250 124.502 120.500 -0.414 0.000 2.564 134 R HA 0.626 4.997 4.340 0.051 0.000 0.284 134 R C -1.986 174.111 176.300 -0.338 0.000 1.031 134 R CA -0.793 55.130 56.100 -0.295 0.000 0.904 134 R CB 1.546 31.734 30.300 -0.188 0.000 1.199 134 R HN 0.349 nan 8.270 nan 0.000 0.443 135 V N 3.618 123.459 119.914 -0.122 0.000 2.487 135 V HA 0.387 4.538 4.120 0.051 0.000 0.298 135 V C -0.401 175.749 176.094 0.094 0.000 1.028 135 V CA -0.799 61.502 62.300 0.000 0.000 0.860 135 V CB 1.738 33.635 31.823 0.123 0.000 0.991 135 V HN 0.779 nan 8.190 nan 0.000 0.427 136 E N 3.227 123.465 120.200 0.065 0.000 2.191 136 E HA 0.712 5.093 4.350 0.051 0.000 0.278 136 E C -1.023 175.639 176.600 0.103 0.000 0.972 136 E CA -0.576 55.872 56.400 0.079 0.000 0.804 136 E CB 2.507 32.229 29.700 0.037 0.000 1.110 136 E HN 0.618 nan 8.360 nan 0.000 0.394 137 V N 0.096 120.093 119.914 0.138 0.000 2.971 137 V HA 0.358 4.509 4.120 0.051 0.000 0.309 137 V C -0.844 175.315 176.094 0.108 0.000 1.130 137 V CA -1.260 61.112 62.300 0.120 0.000 0.964 137 V CB 1.852 33.759 31.823 0.139 0.000 1.029 137 V HN 0.512 nan 8.190 nan 0.000 0.427 138 Q N 2.379 122.223 119.800 0.073 0.000 2.389 138 Q HA 0.473 4.844 4.340 0.051 0.000 0.244 138 Q C -0.850 175.191 176.000 0.069 0.000 1.056 138 Q CA -0.182 55.658 55.803 0.062 0.000 0.908 138 Q CB 0.711 29.474 28.738 0.041 0.000 1.273 138 Q HN 0.820 nan 8.270 nan 0.000 0.471 139 L N 4.122 125.402 121.223 0.095 0.000 2.477 139 L HA 0.124 4.495 4.340 0.051 0.000 0.272 139 L C 0.786 177.696 176.870 0.066 0.000 1.157 139 L CA 0.977 55.877 54.840 0.100 0.000 0.889 139 L CB 0.597 42.748 42.059 0.153 0.000 1.158 139 L HN 0.757 nan 8.230 nan 0.000 0.473 140 K N 1.465 121.892 120.400 0.046 0.000 2.399 140 K HA 0.207 4.558 4.320 0.051 0.000 0.196 140 K C -0.168 176.455 176.600 0.037 0.000 1.103 140 K CA 0.203 56.512 56.287 0.037 0.000 0.986 140 K CB 0.565 33.080 32.500 0.025 0.000 0.952 140 K HN 0.535 nan 8.250 nan 0.000 0.541 141 S N 0.910 116.629 115.700 0.032 0.000 2.536 141 S HA 0.178 4.679 4.470 0.051 0.000 0.246 141 S C 0.399 175.013 174.600 0.022 0.000 1.077 141 S CA -0.758 57.460 58.200 0.031 0.000 1.091 141 S CB 0.367 63.580 63.200 0.020 0.000 1.148 141 S HN 0.341 nan 8.310 nan 0.000 0.447 142 I N 2.410 123.009 120.570 0.048 0.000 3.241 142 I HA 0.078 4.279 4.170 0.051 0.000 0.280 142 I C 0.761 176.896 176.117 0.030 0.000 1.320 142 I CA 0.743 62.072 61.300 0.049 0.000 1.413 142 I CB -0.259 37.794 38.000 0.090 0.000 1.060 142 I HN 0.419 nan 8.210 nan 0.000 0.500 143 V N 1.153 121.083 119.914 0.027 0.000 3.085 143 V HA -0.055 4.096 4.120 0.051 0.000 0.245 143 V C 2.362 178.457 176.094 0.001 0.000 1.114 143 V CA 1.781 64.098 62.300 0.028 0.000 1.108 143 V CB 0.104 31.955 31.823 0.047 0.000 0.798 143 V HN 0.693 nan 8.190 nan 0.000 0.471 144 T N -4.514 110.030 114.554 -0.018 0.000 2.978 144 T HA 0.027 4.407 4.350 0.051 0.000 0.248 144 T C 1.292 175.938 174.700 -0.090 0.000 1.018 144 T CA 0.300 62.378 62.100 -0.037 0.000 1.026 144 T CB 0.045 68.904 68.868 -0.015 0.000 1.032 144 T HN 0.234 nan 8.240 nan 0.000 0.485 145 D N 1.302 121.635 120.400 -0.112 0.000 2.224 145 D HA 0.075 4.746 4.640 0.051 0.000 0.205 145 D C 1.774 177.862 176.300 -0.353 0.000 0.965 145 D CA 0.500 54.395 54.000 -0.175 0.000 0.852 145 D CB 0.005 40.728 40.800 -0.128 0.000 0.947 145 D HN 0.254 nan 8.370 nan 0.000 0.494 146 L N 0.851 121.814 121.223 -0.434 0.000 1.973 146 L HA -0.076 4.295 4.340 0.051 0.000 0.208 146 L C -0.583 175.682 176.870 -1.008 0.000 1.073 146 L CA 1.776 56.106 54.840 -0.850 0.000 0.746 146 L CB -1.824 39.874 42.059 -0.602 0.000 0.891 146 L HN 0.004 nan 8.230 nan 0.000 0.433 147 P HA -0.166 nan 4.420 nan 0.000 0.216 147 P C -1.326 175.860 177.300 -0.191 0.000 1.154 147 P CA 1.927 64.917 63.100 -0.184 0.000 0.865 147 P CB -0.981 30.710 31.700 -0.015 0.000 0.789 148 P HA -0.103 nan 4.420 nan 0.000 0.217 148 P C 1.471 178.669 177.300 -0.170 0.000 1.150 148 P CA 1.151 64.167 63.100 -0.140 0.000 0.832 148 P CB -0.467 31.159 31.700 -0.123 0.000 0.787 149 L N -2.526 118.494 121.223 -0.339 0.000 2.027 149 L HA -0.146 4.225 4.340 0.051 0.000 0.206 149 L C 2.329 179.153 176.870 -0.076 0.000 1.074 149 L CA 1.463 56.143 54.840 -0.266 0.000 0.745 149 L CB -1.196 40.561 42.059 -0.504 0.000 0.898 149 L HN -0.063 nan 8.230 nan 0.000 0.433 150 F N 0.842 120.740 119.950 -0.087 0.000 2.095 150 F HA -0.222 4.336 4.527 0.052 0.000 0.298 150 F C 2.644 178.200 175.800 -0.407 0.000 1.104 150 F CA 1.393 59.267 58.000 -0.209 0.000 1.232 150 F CB -1.099 37.800 39.000 -0.170 0.000 0.987 150 F HN 0.093 nan 8.300 nan 0.000 0.475 151 E N 0.754 120.979 120.200 0.042 0.000 2.130 151 E HA -0.194 4.186 4.350 0.051 0.000 0.196 151 E C 2.225 178.840 176.600 0.025 0.000 0.998 151 E CA 1.727 58.185 56.400 0.096 0.000 0.806 151 E CB -0.323 29.436 29.700 0.099 0.000 0.738 151 E HN 0.351 nan 8.360 nan 0.000 0.459 152 S N -0.939 114.753 115.700 -0.014 0.000 2.406 152 S HA -0.112 4.389 4.470 0.051 0.000 0.228 152 S C 2.035 176.584 174.600 -0.085 0.000 1.020 152 S CA 0.679 58.864 58.200 -0.025 0.000 0.965 152 S CB -0.652 62.550 63.200 0.003 0.000 0.798 152 S HN 0.420 nan 8.310 nan 0.000 0.488 153 F N 1.634 121.383 119.950 -0.334 0.000 2.113 153 F HA -0.013 4.544 4.527 0.050 0.000 0.297 153 F C 2.009 177.589 175.800 -0.367 0.000 1.103 153 F CA 1.136 58.792 58.000 -0.575 0.000 1.248 153 F CB -0.283 37.984 39.000 -1.222 0.000 0.999 153 F HN 0.081 nan 8.300 nan 0.000 0.475 154 Y N 0.485 120.646 120.300 -0.232 0.000 2.352 154 Y HA 0.033 4.613 4.550 0.049 0.000 0.292 154 Y C 2.390 178.161 175.900 -0.214 0.000 1.136 154 Y CA 0.368 58.328 58.100 -0.234 0.000 1.227 154 Y CB -1.558 36.899 38.460 -0.005 0.000 0.991 154 Y HN 0.185 nan 8.280 nan 0.000 0.545 155 A N -1.185 121.623 122.820 -0.020 0.000 2.278 155 A HA 0.250 4.601 4.320 0.051 0.000 0.212 155 A C 0.845 178.363 177.584 -0.109 0.000 1.213 155 A CA 0.567 52.579 52.037 -0.041 0.000 0.840 155 A CB -0.238 18.755 19.000 -0.011 0.000 0.866 155 A HN 0.127 nan 8.150 nan 0.000 0.489 156 S N -0.519 115.056 115.700 -0.209 0.000 2.733 156 S HA 0.321 4.821 4.470 0.051 0.000 0.294 156 S C 0.298 174.725 174.600 -0.289 0.000 1.149 156 S CA -0.516 57.551 58.200 -0.222 0.000 1.034 156 S CB 0.871 63.935 63.200 -0.226 0.000 1.015 156 S HN 0.411 nan 8.310 nan 0.000 0.486 157 E N 2.835 122.920 120.200 -0.192 0.000 2.274 157 E HA -0.099 4.282 4.350 0.051 0.000 0.194 157 E C 0.337 176.845 176.600 -0.154 0.000 0.996 157 E CA 1.020 57.318 56.400 -0.170 0.000 0.840 157 E CB 0.063 29.703 29.700 -0.099 0.000 0.772 157 E HN 0.702 nan 8.360 nan 0.000 0.491 158 D N 1.237 121.549 120.400 -0.147 0.000 2.123 158 D HA -0.101 4.570 4.640 0.051 0.000 0.200 158 D C 1.638 177.849 176.300 -0.149 0.000 0.976 158 D CA 0.957 54.892 54.000 -0.110 0.000 0.831 158 D CB 0.041 40.790 40.800 -0.085 0.000 0.974 158 D HN 0.017 nan 8.370 nan 0.000 0.469 159 K N 0.289 120.521 120.400 -0.280 0.000 2.097 159 K HA 0.041 4.391 4.320 0.051 0.000 0.205 159 K C 1.935 178.370 176.600 -0.276 0.000 1.050 159 K CA 0.678 56.705 56.287 -0.434 0.000 0.938 159 K CB 0.082 32.126 32.500 -0.759 0.000 0.718 159 K HN 0.063 nan 8.250 nan 0.000 0.442 160 R N 0.800 121.063 120.500 -0.394 0.000 2.276 160 R HA 0.009 4.380 4.340 0.051 0.000 0.203 160 R C 0.823 177.140 176.300 0.028 0.000 1.017 160 R CA 0.100 56.051 56.100 -0.249 0.000 1.010 160 R CB -0.054 30.003 30.300 -0.406 0.000 0.900 160 R HN 0.068 nan 8.270 nan 0.000 0.469 161 R N 1.627 122.130 120.500 0.005 0.000 2.351 161 R HA 0.018 4.389 4.340 0.051 0.000 0.318 161 R C -0.503 175.872 176.300 0.125 0.000 1.055 161 R CA -0.084 56.052 56.100 0.060 0.000 0.968 161 R CB 0.446 30.761 30.300 0.026 0.000 0.974 161 R HN 0.103 nan 8.270 nan 0.000 0.439 162 C N 8.419 127.818 119.300 0.165 0.000 2.651 162 C HA 0.193 4.684 4.460 0.051 0.000 0.410 162 C C -0.809 174.299 174.990 0.197 0.000 1.372 162 C CA -1.832 57.319 59.018 0.220 0.000 1.707 162 C CB 0.344 28.230 27.740 0.245 0.000 2.501 162 C HN 0.726 nan 8.230 nan 0.000 0.598 163 P HA -0.098 nan 4.420 nan 0.000 0.242 163 P C 0.829 178.212 177.300 0.139 0.000 1.197 163 P CA 1.391 64.601 63.100 0.183 0.000 0.765 163 P CB -0.193 31.638 31.700 0.218 0.000 0.936 164 H N -0.238 118.860 119.070 0.047 0.000 2.481 164 H HA 0.093 4.690 4.556 0.069 0.000 0.291 164 H C 1.357 176.659 175.328 -0.044 0.000 1.009 164 H CA 1.367 57.339 56.048 -0.127 0.000 1.282 164 H CB 0.502 29.994 29.762 -0.449 0.000 1.457 164 H HN 0.188 nan 8.280 nan 0.000 0.525 165 C N -0.945 118.454 119.300 0.165 0.000 3.491 165 C HA 0.571 5.061 4.460 0.051 0.000 0.298 165 C C 1.632 176.672 174.990 0.083 0.000 1.424 165 C CA 0.544 59.633 59.018 0.118 0.000 1.772 165 C CB 0.045 27.892 27.740 0.179 0.000 2.447 165 C HN 0.672 nan 8.230 nan 0.000 0.670 166 G N 1.365 110.218 108.800 0.088 0.000 2.189 166 G HA2 -0.305 3.685 3.960 0.051 0.000 0.267 166 G HA3 -0.305 3.685 3.960 0.051 0.000 0.267 166 G C -0.033 174.914 174.900 0.078 0.000 0.975 166 G CA 0.869 46.011 45.100 0.070 0.000 0.644 166 G HN 0.959 nan 8.290 nan 0.000 0.537 167 Q N 0.436 120.299 119.800 0.104 0.000 2.337 167 Q HA 0.497 4.868 4.340 0.051 0.000 0.270 167 Q C 0.232 176.299 176.000 0.113 0.000 1.002 167 Q CA -0.126 55.738 55.803 0.102 0.000 0.888 167 Q CB 1.183 29.994 28.738 0.122 0.000 1.222 167 Q HN 0.408 nan 8.270 nan 0.000 0.400 168 V N 5.344 125.307 119.914 0.082 0.000 2.385 168 V HA 0.121 4.272 4.120 0.051 0.000 0.269 168 V C -0.005 176.154 176.094 0.108 0.000 1.043 168 V CA -0.561 61.784 62.300 0.074 0.000 0.906 168 V CB 0.302 32.138 31.823 0.020 0.000 0.995 168 V HN 0.914 nan 8.190 nan 0.000 0.467 169 H N 8.082 127.200 119.070 0.079 0.000 3.064 169 H HA 0.044 4.629 4.556 0.048 0.000 0.329 169 H C -1.698 173.679 175.328 0.083 0.000 1.020 169 H CA -0.634 55.507 56.048 0.154 0.000 1.402 169 H CB 1.085 31.032 29.762 0.309 0.000 1.379 169 H HN 0.415 nan 8.280 nan 0.000 0.594 170 P HA -0.082 nan 4.420 nan 0.000 0.227 170 P C 0.632 177.963 177.300 0.051 0.000 1.145 170 P CA 1.485 64.537 63.100 -0.080 0.000 0.769 170 P CB -0.057 31.561 31.700 -0.138 0.000 0.769 171 G N 1.045 110.051 108.800 0.343 0.000 2.547 171 G HA2 -0.333 3.658 3.960 0.051 0.000 0.271 171 G HA3 -0.333 3.658 3.960 0.051 0.000 0.271 171 G C 0.067 174.935 174.900 -0.053 0.000 1.209 171 G CA 0.161 45.424 45.100 0.271 0.000 0.959 171 G HN 0.485 nan 8.290 nan 0.000 0.563 172 R N 0.191 120.237 120.500 -0.756 0.000 4.860 172 R HA 0.597 4.968 4.340 0.051 0.000 0.191 172 R C 0.764 177.010 176.300 -0.090 0.000 1.936 172 R CA 1.017 56.653 56.100 -0.774 0.000 1.609 172 R CB -0.320 29.433 30.300 -0.911 0.000 1.392 172 R HN 1.764 nan 8.270 nan 0.000 0.844 173 A N -0.412 122.422 122.820 0.023 0.000 2.405 173 A HA 0.437 4.787 4.320 0.051 0.000 0.224 173 A C 0.147 177.771 177.584 0.067 0.000 1.245 173 A CA -0.011 52.054 52.037 0.047 0.000 1.203 173 A CB 0.163 19.156 19.000 -0.011 0.000 1.108 173 A HN 0.556 nan 8.150 nan 0.000 0.451 174 A N 0.000 122.896 122.820 0.126 0.000 2.254 174 A HA 0.000 4.351 4.320 0.051 0.000 0.244 174 A CA 0.000 52.097 52.037 0.101 0.000 0.836 174 A CB 0.000 19.050 19.000 0.083 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486