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 1ou9_1_A DATA FIRST_RESID 2 DATA SEQUENCE EYKSSPKRPY LLRAYYDWLV DNSFTPYLVV DATYLGVNVP VEYVKDGQIV DATA SEQUENCE LNLSASATGN LQLTNDFIQF NARFKGVSRE LYIPXGAALA IYARENGDGV DATA SEQUENCE XFEPEEIYDE LNIEPDTEQP 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.519 176.600 -0.135 0.000 1.382 2 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 2 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 3 Y N 2.622 122.914 120.300 -0.012 0.000 2.328 3 Y HA 0.332 4.881 4.550 -0.001 0.000 0.337 3 Y C 0.608 176.497 175.900 -0.018 0.000 1.008 3 Y CA -0.593 57.498 58.100 -0.015 0.000 1.129 3 Y CB 1.382 39.832 38.460 -0.017 0.000 1.185 3 Y HN 0.321 nan 8.280 nan 0.000 0.476 4 K N 2.382 122.838 120.400 0.094 0.000 2.237 4 K HA 0.550 4.870 4.320 -0.001 0.000 0.270 4 K C -0.552 176.083 176.600 0.058 0.000 1.015 4 K CA -0.139 56.178 56.287 0.051 0.000 0.949 4 K CB 0.517 33.029 32.500 0.020 0.000 0.976 4 K HN 0.828 nan 8.250 nan 0.000 0.472 5 S N 0.937 116.652 115.700 0.025 0.000 2.537 5 S HA 0.270 4.739 4.470 -0.001 0.000 0.271 5 S C -0.720 173.871 174.600 -0.015 0.000 1.148 5 S CA -1.012 57.191 58.200 0.005 0.000 0.868 5 S CB 1.103 64.299 63.200 -0.006 0.000 1.115 5 S HN 0.683 nan 8.310 nan 0.000 0.461 6 S N 1.258 116.950 115.700 -0.014 0.000 2.600 6 S HA 0.597 5.067 4.470 -0.001 0.000 0.265 6 S C -2.580 172.006 174.600 -0.024 0.000 1.325 6 S CA -0.707 57.489 58.200 -0.006 0.000 1.002 6 S CB -0.918 62.312 63.200 0.049 0.000 0.921 6 S HN 0.657 nan 8.310 nan 0.000 0.554 7 P HA 0.290 nan 4.420 nan 0.000 0.269 7 P C -0.040 177.307 177.300 0.078 0.000 1.215 7 P CA -0.496 62.578 63.100 -0.043 0.000 0.780 7 P CB 0.418 32.021 31.700 -0.162 0.000 0.898 8 K N 1.122 121.567 120.400 0.075 0.000 2.314 8 K HA 0.016 4.335 4.320 -0.001 0.000 0.198 8 K C 1.992 178.711 176.600 0.200 0.000 1.045 8 K CA 0.256 56.611 56.287 0.114 0.000 0.988 8 K CB -0.006 32.531 32.500 0.061 0.000 0.783 8 K HN 0.288 nan 8.250 nan 0.000 0.484 9 R N 1.403 121.985 120.500 0.138 0.000 2.133 9 R HA -0.165 4.175 4.340 -0.001 0.000 0.245 9 R C -1.011 175.202 176.300 -0.144 0.000 1.137 9 R CA 1.988 58.051 56.100 -0.063 0.000 0.947 9 R CB -0.958 29.263 30.300 -0.131 0.000 0.865 9 R HN 0.087 nan 8.270 nan 0.000 0.437 10 P HA -0.127 nan 4.420 nan 0.000 0.218 10 P C 0.473 177.682 177.300 -0.151 0.000 1.149 10 P CA 1.364 64.366 63.100 -0.163 0.000 0.817 10 P CB -0.115 31.456 31.700 -0.216 0.000 0.785 11 Y N -0.731 119.564 120.300 -0.008 0.000 2.220 11 Y HA -0.040 4.510 4.550 -0.001 0.000 0.291 11 Y C 2.391 178.352 175.900 0.101 0.000 1.129 11 Y CA 0.859 58.980 58.100 0.036 0.000 1.161 11 Y CB -1.314 37.167 38.460 0.034 0.000 0.997 11 Y HN -0.175 nan 8.280 nan 0.000 0.522 12 L N -0.704 120.695 121.223 0.294 0.000 2.093 12 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 12 L C 2.398 179.556 176.870 0.480 0.000 1.085 12 L CA 1.020 56.093 54.840 0.387 0.000 0.755 12 L CB -0.552 41.758 42.059 0.418 0.000 0.904 12 L HN 0.278 nan 8.230 nan 0.000 0.435 13 L N -0.246 121.147 121.223 0.285 0.000 2.017 13 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 13 L C 2.892 179.945 176.870 0.305 0.000 1.073 13 L CA 1.431 56.469 54.840 0.331 0.000 0.745 13 L CB -0.174 41.888 42.059 0.004 0.000 0.894 13 L HN 0.153 nan 8.230 nan 0.000 0.432 14 R N -0.426 120.168 120.500 0.158 0.000 2.115 14 R HA -0.109 4.231 4.340 -0.001 0.000 0.230 14 R C 2.278 178.723 176.300 0.241 0.000 1.111 14 R CA 1.068 57.254 56.100 0.144 0.000 0.976 14 R CB -0.445 29.854 30.300 -0.002 0.000 0.870 14 R HN 0.513 nan 8.270 nan 0.000 0.445 15 A N 0.435 123.403 122.820 0.246 0.000 1.858 15 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 15 A C 1.779 179.485 177.584 0.203 0.000 1.190 15 A CA 1.153 53.303 52.037 0.189 0.000 0.617 15 A CB -0.697 18.384 19.000 0.134 0.000 0.827 15 A HN 0.281 nan 8.150 nan 0.000 0.443 16 Y N -2.168 118.283 120.300 0.251 0.000 2.293 16 Y HA -0.187 4.362 4.550 -0.001 0.000 0.291 16 Y C 2.292 178.396 175.900 0.340 0.000 1.137 16 Y CA 1.639 59.912 58.100 0.288 0.000 1.202 16 Y CB -0.598 37.991 38.460 0.215 0.000 0.990 16 Y HN 0.516 nan 8.280 nan 0.000 0.537 17 Y N 1.107 121.602 120.300 0.325 0.000 2.114 17 Y HA -0.286 4.263 4.550 -0.001 0.000 0.284 17 Y C 2.039 178.039 175.900 0.167 0.000 1.143 17 Y CA 1.984 60.209 58.100 0.208 0.000 1.135 17 Y CB -0.377 38.159 38.460 0.127 0.000 0.980 17 Y HN 0.056 nan 8.280 nan 0.000 0.499 18 D N -0.792 119.794 120.400 0.310 0.000 2.117 18 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 18 D C 1.758 178.123 176.300 0.108 0.000 0.987 18 D CA 1.472 55.580 54.000 0.180 0.000 0.829 18 D CB -0.901 40.013 40.800 0.189 0.000 0.961 18 D HN 0.605 nan 8.370 nan 0.000 0.460 19 W N 1.507 122.805 121.300 -0.003 0.000 2.355 19 W HA -0.114 4.547 4.660 0.001 0.000 0.309 19 W C 2.013 178.547 176.519 0.025 0.000 1.206 19 W CA 1.131 58.463 57.345 -0.021 0.000 1.284 19 W CB -0.480 28.927 29.460 -0.089 0.000 1.145 19 W HN -0.090 nan 8.180 nan 0.000 0.502 20 L N -0.246 121.034 121.223 0.095 0.000 1.989 20 L HA -0.275 4.065 4.340 -0.001 0.000 0.211 20 L C 2.332 179.068 176.870 -0.222 0.000 1.071 20 L CA 1.585 56.389 54.840 -0.060 0.000 0.749 20 L CB -1.378 40.729 42.059 0.080 0.000 0.890 20 L HN -0.143 nan 8.230 nan 0.000 0.431 21 V N -0.482 119.264 119.914 -0.280 0.000 2.427 21 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 21 V C 1.945 177.889 176.094 -0.252 0.000 1.051 21 V CA 1.734 63.861 62.300 -0.287 0.000 1.048 21 V CB -0.559 31.068 31.823 -0.327 0.000 0.666 21 V HN 0.421 nan 8.190 nan 0.000 0.456 22 D N 0.102 120.358 120.400 -0.240 0.000 2.264 22 D HA -0.088 4.551 4.640 -0.001 0.000 0.208 22 D C 1.673 177.771 176.300 -0.337 0.000 0.966 22 D CA 0.851 54.715 54.000 -0.228 0.000 0.864 22 D CB -0.275 40.428 40.800 -0.162 0.000 0.933 22 D HN 0.390 nan 8.370 nan 0.000 0.499 23 N N 0.015 118.407 118.700 -0.513 0.000 2.268 23 N HA 0.014 4.754 4.740 -0.001 0.000 0.204 23 N C -0.223 174.807 175.510 -0.801 0.000 1.124 23 N CA 0.073 52.707 53.050 -0.693 0.000 0.838 23 N CB 0.671 38.574 38.487 -0.974 0.000 0.994 23 N HN -0.187 nan 8.380 nan 0.000 0.489 24 S N -0.072 115.318 115.700 -0.516 0.000 3.476 24 S HA -0.187 4.283 4.470 -0.001 0.000 0.309 24 S C 0.134 174.496 174.600 -0.396 0.000 1.222 24 S CA 0.575 58.529 58.200 -0.410 0.000 0.922 24 S CB -1.839 61.140 63.200 -0.369 0.000 1.023 24 S HN 0.371 nan 8.310 nan 0.000 0.591 25 F N 1.038 120.833 119.950 -0.259 0.000 2.370 25 F HA 0.365 4.892 4.527 0.001 0.000 0.319 25 F C 1.283 176.957 175.800 -0.209 0.000 1.129 25 F CA -0.605 57.261 58.000 -0.223 0.000 1.109 25 F CB 0.782 39.640 39.000 -0.235 0.000 1.262 25 F HN -0.124 nan 8.300 nan 0.000 0.534 26 T N 4.062 118.638 114.554 0.036 0.000 2.738 26 T HA 0.216 4.566 4.350 -0.001 0.000 0.298 26 T C -2.558 172.091 174.700 -0.085 0.000 0.962 26 T CA -1.392 60.676 62.100 -0.053 0.000 0.972 26 T CB 0.570 69.391 68.868 -0.078 0.000 0.928 26 T HN 0.185 nan 8.240 nan 0.000 0.474 27 P HA 0.192 nan 4.420 nan 0.000 0.276 27 P C -1.232 176.130 177.300 0.103 0.000 1.253 27 P CA -0.449 62.627 63.100 -0.039 0.000 0.766 27 P CB 0.416 32.044 31.700 -0.121 0.000 0.845 28 Y N 2.993 123.076 120.300 -0.361 0.000 2.341 28 Y HA 0.418 4.968 4.550 -0.001 0.000 0.337 28 Y C 0.338 176.026 175.900 -0.352 0.000 1.014 28 Y CA -1.381 56.453 58.100 -0.443 0.000 1.111 28 Y CB 1.715 39.674 38.460 -0.835 0.000 1.194 28 Y HN 0.244 nan 8.280 nan 0.000 0.462 29 L N 4.369 125.556 121.223 -0.060 0.000 2.313 29 L HA 0.664 5.004 4.340 -0.001 0.000 0.283 29 L C -1.182 175.720 176.870 0.054 0.000 1.013 29 L CA -0.598 54.261 54.840 0.032 0.000 0.816 29 L CB 1.272 43.374 42.059 0.072 0.000 1.236 29 L HN 0.334 nan 8.230 nan 0.000 0.419 30 V N 6.049 126.031 119.914 0.114 0.000 2.407 30 V HA 0.492 4.612 4.120 -0.001 0.000 0.278 30 V C -0.125 176.029 176.094 0.099 0.000 1.037 30 V CA -0.500 61.876 62.300 0.127 0.000 0.900 30 V CB 1.424 33.344 31.823 0.163 0.000 0.983 30 V HN 0.560 nan 8.190 nan 0.000 0.459 31 V N 3.398 123.360 119.914 0.080 0.000 2.628 31 V HA 0.388 4.508 4.120 -0.001 0.000 0.306 31 V C -0.378 175.747 176.094 0.053 0.000 1.045 31 V CA -0.723 61.608 62.300 0.053 0.000 0.905 31 V CB 2.240 34.093 31.823 0.050 0.000 0.997 31 V HN 0.927 nan 8.190 nan 0.000 0.436 32 D N 3.280 123.703 120.400 0.038 0.000 2.441 32 D HA 0.381 5.021 4.640 -0.001 0.000 0.221 32 D C 0.871 177.224 176.300 0.090 0.000 1.156 32 D CA -0.017 54.024 54.000 0.068 0.000 0.896 32 D CB 1.497 42.348 40.800 0.084 0.000 1.028 32 D HN 0.621 nan 8.370 nan 0.000 0.509 33 A N 2.913 125.780 122.820 0.077 0.000 2.216 33 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 33 A C 1.901 179.533 177.584 0.081 0.000 1.160 33 A CA 1.396 53.477 52.037 0.073 0.000 0.725 33 A CB -0.551 18.481 19.000 0.053 0.000 0.784 33 A HN 0.617 nan 8.150 nan 0.000 0.472 34 T N -4.433 110.178 114.554 0.094 0.000 3.081 34 T HA 0.064 4.414 4.350 -0.001 0.000 0.255 34 T C 0.597 175.354 174.700 0.095 0.000 1.113 34 T CA -0.119 62.026 62.100 0.076 0.000 1.082 34 T CB -0.522 68.382 68.868 0.060 0.000 0.939 34 T HN 0.315 nan 8.240 nan 0.000 0.506 35 Y N 2.466 122.776 120.300 0.016 0.000 2.610 35 Y HA 0.359 4.908 4.550 -0.001 0.000 0.332 35 Y C 0.376 176.291 175.900 0.025 0.000 1.201 35 Y CA -1.095 57.016 58.100 0.019 0.000 1.465 35 Y CB 0.215 38.678 38.460 0.005 0.000 1.283 35 Y HN 0.149 nan 8.280 nan 0.000 0.563 36 L N 6.115 127.172 121.223 -0.277 0.000 2.453 36 L HA 0.145 4.485 4.340 -0.001 0.000 0.272 36 L C 1.301 178.222 176.870 0.086 0.000 1.182 36 L CA 0.862 55.642 54.840 -0.101 0.000 0.858 36 L CB 0.153 42.111 42.059 -0.168 0.000 1.120 36 L HN 1.097 nan 8.230 nan 0.000 0.474 37 G N 2.151 111.023 108.800 0.119 0.000 2.213 37 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.236 37 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.236 37 G C 0.159 175.218 174.900 0.264 0.000 0.991 37 G CA -0.136 45.089 45.100 0.208 0.000 0.629 37 G HN 0.391 nan 8.290 nan 0.000 0.517 38 V N 1.251 121.287 119.914 0.204 0.000 2.585 38 V HA 0.312 4.431 4.120 -0.001 0.000 0.296 38 V C 0.661 176.821 176.094 0.110 0.000 1.035 38 V CA 0.881 63.265 62.300 0.140 0.000 1.084 38 V CB 1.307 33.196 31.823 0.111 0.000 0.953 38 V HN 0.493 nan 8.190 nan 0.000 0.483 39 N N 4.157 122.921 118.700 0.106 0.000 2.623 39 N HA 0.599 5.338 4.740 -0.001 0.000 0.256 39 N C -0.984 174.516 175.510 -0.017 0.000 1.045 39 N CA -0.477 52.602 53.050 0.048 0.000 0.863 39 N CB 1.301 39.829 38.487 0.067 0.000 1.182 39 N HN 0.580 nan 8.380 nan 0.000 0.523 40 V N 0.876 120.765 119.914 -0.042 0.000 3.181 40 V HA 0.730 4.849 4.120 -0.001 0.000 0.308 40 V C -2.788 173.229 176.094 -0.128 0.000 1.214 40 V CA -2.249 59.996 62.300 -0.092 0.000 1.053 40 V CB 1.434 33.234 31.823 -0.037 0.000 1.069 40 V HN 0.318 nan 8.190 nan 0.000 0.441 41 P HA 0.247 nan 4.420 nan 0.000 0.269 41 P C 1.063 178.296 177.300 -0.112 0.000 1.263 41 P CA 0.158 63.134 63.100 -0.206 0.000 0.813 41 P CB 0.908 32.405 31.700 -0.339 0.000 0.868 42 V N 2.531 122.380 119.914 -0.108 0.000 2.568 42 V HA -0.256 3.863 4.120 -0.001 0.000 0.253 42 V C 1.731 177.744 176.094 -0.136 0.000 1.072 42 V CA 1.888 64.136 62.300 -0.086 0.000 1.084 42 V CB -1.104 30.676 31.823 -0.072 0.000 0.676 42 V HN 0.508 nan 8.190 nan 0.000 0.469 43 E N 0.247 120.291 120.200 -0.259 0.000 2.409 43 E HA -0.226 4.124 4.350 -0.001 0.000 0.198 43 E C 1.439 177.716 176.600 -0.538 0.000 1.024 43 E CA 1.476 57.629 56.400 -0.410 0.000 0.861 43 E CB -0.594 28.784 29.700 -0.536 0.000 0.788 43 E HN 0.810 nan 8.360 nan 0.000 0.521 44 Y N 0.441 120.721 120.300 -0.033 0.000 2.507 44 Y HA 0.235 4.784 4.550 -0.001 0.000 0.254 44 Y C 0.667 176.581 175.900 0.025 0.000 1.171 44 Y CA -0.536 57.576 58.100 0.019 0.000 1.238 44 Y CB 1.097 39.595 38.460 0.064 0.000 1.148 44 Y HN -0.199 nan 8.280 nan 0.000 0.525 45 V N 2.014 121.973 119.914 0.074 0.000 2.530 45 V HA 0.157 4.276 4.120 -0.001 0.000 0.282 45 V C -0.080 176.044 176.094 0.050 0.000 1.048 45 V CA -0.594 61.745 62.300 0.065 0.000 0.997 45 V CB 1.372 33.213 31.823 0.031 0.000 0.987 45 V HN 0.121 nan 8.190 nan 0.000 0.477 46 K N 3.199 123.636 120.400 0.062 0.000 2.471 46 K HA 0.370 4.690 4.320 -0.001 0.000 0.252 46 K C -0.615 176.013 176.600 0.046 0.000 0.938 46 K CA -0.546 55.771 56.287 0.051 0.000 0.796 46 K CB 1.067 33.605 32.500 0.063 0.000 1.161 46 K HN 0.656 nan 8.250 nan 0.000 0.425 47 D N 3.362 123.783 120.400 0.034 0.000 2.751 47 D HA -0.184 4.456 4.640 -0.001 0.000 0.233 47 D C 0.656 176.977 176.300 0.036 0.000 1.149 47 D CA 2.005 56.024 54.000 0.032 0.000 0.682 47 D CB -1.171 39.648 40.800 0.033 0.000 1.068 47 D HN 1.076 nan 8.370 nan 0.000 0.429 48 G N -0.960 107.862 108.800 0.036 0.000 2.162 48 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.260 48 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.260 48 G C 0.219 175.150 174.900 0.052 0.000 0.976 48 G CA 0.817 45.941 45.100 0.041 0.000 0.655 48 G HN 0.538 nan 8.290 nan 0.000 0.533 49 Q N -0.954 118.880 119.800 0.056 0.000 2.433 49 Q HA 0.810 5.150 4.340 -0.001 0.000 0.279 49 Q C -0.717 175.329 176.000 0.077 0.000 1.105 49 Q CA -0.882 54.961 55.803 0.066 0.000 0.815 49 Q CB 2.897 31.676 28.738 0.068 0.000 1.403 49 Q HN 0.411 nan 8.270 nan 0.000 0.435 50 I N 0.594 121.214 120.570 0.083 0.000 2.619 50 I HA 0.440 4.610 4.170 -0.001 0.000 0.292 50 I C -1.568 174.599 176.117 0.085 0.000 1.100 50 I CA -1.024 60.335 61.300 0.098 0.000 1.043 50 I CB 1.912 39.979 38.000 0.112 0.000 1.239 50 I HN 0.364 nan 8.210 nan 0.000 0.420 51 V N 7.691 127.642 119.914 0.061 0.000 2.398 51 V HA 0.486 4.606 4.120 -0.001 0.000 0.286 51 V C -0.198 175.822 176.094 -0.123 0.000 1.026 51 V CA -0.452 61.840 62.300 -0.014 0.000 0.868 51 V CB 1.439 33.264 31.823 0.004 0.000 0.982 51 V HN 0.493 nan 8.190 nan 0.000 0.443 52 L N 3.828 124.961 121.223 -0.149 0.000 2.346 52 L HA 0.578 4.918 4.340 -0.001 0.000 0.274 52 L C -0.070 176.592 176.870 -0.347 0.000 1.007 52 L CA -0.655 54.100 54.840 -0.142 0.000 0.818 52 L CB 1.945 44.090 42.059 0.144 0.000 1.284 52 L HN 0.529 nan 8.230 nan 0.000 0.424 53 N N 2.920 121.399 118.700 -0.369 0.000 2.414 53 N HA 0.259 4.999 4.740 -0.001 0.000 0.256 53 N C -0.113 175.283 175.510 -0.190 0.000 1.029 53 N CA -0.121 52.774 53.050 -0.258 0.000 0.948 53 N CB 1.044 39.430 38.487 -0.169 0.000 1.102 53 N HN 0.612 nan 8.380 nan 0.000 0.496 54 L N 1.849 123.005 121.223 -0.112 0.000 2.741 54 L HA 0.141 4.480 4.340 -0.001 0.000 0.237 54 L C 1.005 177.884 176.870 0.015 0.000 1.178 54 L CA -0.296 54.450 54.840 -0.156 0.000 0.973 54 L CB -0.497 41.564 42.059 0.004 0.000 1.255 54 L HN 0.481 nan 8.230 nan 0.000 0.498 55 S N -0.120 115.572 115.700 -0.012 0.000 2.580 55 S HA 0.198 4.668 4.470 -0.001 0.000 0.266 55 S C 1.482 176.083 174.600 0.002 0.000 1.354 55 S CA 0.070 58.266 58.200 -0.008 0.000 1.008 55 S CB 1.673 64.862 63.200 -0.019 0.000 0.898 55 S HN 0.232 nan 8.310 nan 0.000 0.555 56 A N 1.714 124.544 122.820 0.016 0.000 1.969 56 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 56 A C 2.440 180.022 177.584 -0.003 0.000 1.169 56 A CA 1.679 53.728 52.037 0.020 0.000 0.635 56 A CB -1.435 17.578 19.000 0.022 0.000 0.810 56 A HN 1.353 nan 8.150 nan 0.000 0.445 57 S N -0.728 114.963 115.700 -0.015 0.000 2.461 57 S HA 0.300 4.770 4.470 -0.001 0.000 0.228 57 S C 1.687 176.272 174.600 -0.024 0.000 1.005 57 S CA 0.856 59.046 58.200 -0.017 0.000 0.942 57 S CB -0.181 63.007 63.200 -0.020 0.000 0.776 57 S HN 0.802 nan 8.310 nan 0.000 0.514 58 A N 1.346 124.143 122.820 -0.038 0.000 2.267 58 A HA 0.397 4.717 4.320 -0.001 0.000 0.213 58 A C 1.153 178.706 177.584 -0.051 0.000 1.192 58 A CA 0.558 52.560 52.037 -0.060 0.000 0.851 58 A CB -0.289 18.662 19.000 -0.082 0.000 0.881 58 A HN 0.661 nan 8.150 nan 0.000 0.494 59 T N -3.761 110.769 114.554 -0.039 0.000 2.916 59 T HA 0.659 5.009 4.350 -0.001 0.000 0.292 59 T C -0.150 174.590 174.700 0.066 0.000 1.055 59 T CA -0.183 61.925 62.100 0.012 0.000 1.009 59 T CB 1.795 70.550 68.868 -0.189 0.000 1.118 59 T HN 0.601 nan 8.240 nan 0.000 0.497 60 G N 0.499 109.389 108.800 0.150 0.000 2.566 60 G HA2 0.526 4.485 3.960 -0.001 0.000 0.311 60 G HA3 0.526 4.485 3.960 -0.001 0.000 0.311 60 G C -0.210 174.777 174.900 0.145 0.000 1.322 60 G CA -1.002 44.168 45.100 0.115 0.000 0.969 60 G HN 0.904 nan 8.290 nan 0.000 0.490 61 N N -0.606 118.154 118.700 0.100 0.000 2.725 61 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 61 N C -0.038 175.552 175.510 0.135 0.000 1.031 61 N CA 0.303 53.413 53.050 0.101 0.000 0.720 61 N CB -0.567 37.980 38.487 0.100 0.000 0.930 61 N HN 0.496 nan 8.380 nan 0.000 0.543 62 L N 1.165 122.447 121.223 0.098 0.000 2.477 62 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 62 L C 0.394 177.284 176.870 0.033 0.000 1.157 62 L CA 0.757 55.641 54.840 0.073 0.000 0.889 62 L CB 0.465 42.484 42.059 -0.066 0.000 1.158 62 L HN 0.111 nan 8.230 nan 0.000 0.473 63 Q N 6.242 126.093 119.800 0.084 0.000 2.330 63 Q HA 0.505 4.845 4.340 -0.001 0.000 0.269 63 Q C -1.246 174.727 176.000 -0.045 0.000 1.022 63 Q CA -0.451 55.370 55.803 0.029 0.000 0.796 63 Q CB 2.110 30.931 28.738 0.139 0.000 1.271 63 Q HN 0.623 nan 8.270 nan 0.000 0.450 64 L N 3.079 124.203 121.223 -0.164 0.000 2.387 64 L HA 0.341 4.681 4.340 -0.001 0.000 0.259 64 L C 0.378 177.080 176.870 -0.280 0.000 1.050 64 L CA -0.511 54.196 54.840 -0.222 0.000 0.922 64 L CB 0.627 42.519 42.059 -0.278 0.000 1.280 64 L HN 0.684 nan 8.230 nan 0.000 0.449 65 T N -2.996 111.318 114.554 -0.399 0.000 2.852 65 T HA 0.239 4.589 4.350 -0.001 0.000 0.281 65 T C 1.040 175.496 174.700 -0.406 0.000 0.993 65 T CA -0.599 61.218 62.100 -0.471 0.000 0.933 65 T CB 1.248 69.644 68.868 -0.786 0.000 1.187 65 T HN 0.249 nan 8.240 nan 0.000 0.559 66 N N 0.470 118.969 118.700 -0.336 0.000 2.396 66 N HA -0.004 4.736 4.740 -0.001 0.000 0.180 66 N C 0.959 176.386 175.510 -0.139 0.000 1.028 66 N CA 0.792 53.708 53.050 -0.222 0.000 0.893 66 N CB -0.177 38.233 38.487 -0.129 0.000 0.967 66 N HN 0.586 nan 8.380 nan 0.000 0.440 67 D N -1.040 119.238 120.400 -0.204 0.000 2.423 67 D HA 0.107 4.746 4.640 -0.001 0.000 0.208 67 D C 0.071 176.392 176.300 0.035 0.000 1.068 67 D CA 0.258 54.247 54.000 -0.018 0.000 0.860 67 D CB 0.750 41.630 40.800 0.134 0.000 0.992 67 D HN 0.232 nan 8.370 nan 0.000 0.504 68 F N -0.976 118.925 119.950 -0.082 0.000 2.773 68 F HA 0.509 5.036 4.527 -0.001 0.000 0.314 68 F C -1.788 173.916 175.800 -0.158 0.000 1.160 68 F CA -1.448 56.436 58.000 -0.194 0.000 0.920 68 F CB 0.869 39.705 39.000 -0.274 0.000 1.323 68 F HN -0.397 nan 8.300 nan 0.000 0.457 69 I N 1.758 122.418 120.570 0.149 0.000 2.433 69 I HA 0.531 4.701 4.170 -0.001 0.000 0.292 69 I C -1.031 175.263 176.117 0.295 0.000 1.001 69 I CA -0.566 60.833 61.300 0.166 0.000 1.119 69 I CB 2.009 40.067 38.000 0.097 0.000 1.289 69 I HN 0.753 nan 8.210 nan 0.000 0.438 70 Q N 7.118 127.156 119.800 0.396 0.000 2.340 70 Q HA 0.683 5.022 4.340 -0.001 0.000 0.276 70 Q C -1.866 174.366 176.000 0.386 0.000 1.048 70 Q CA -0.573 55.411 55.803 0.301 0.000 0.832 70 Q CB 2.674 31.614 28.738 0.336 0.000 1.373 70 Q HN 0.583 nan 8.270 nan 0.000 0.409 71 F N -0.661 119.346 119.950 0.095 0.000 2.842 71 F HA 0.495 5.022 4.527 -0.001 0.000 0.319 71 F C -1.914 173.933 175.800 0.078 0.000 1.159 71 F CA -1.201 56.842 58.000 0.071 0.000 0.902 71 F CB 0.829 39.858 39.000 0.048 0.000 1.311 71 F HN 0.487 nan 8.300 nan 0.000 0.453 72 N N 0.525 119.371 118.700 0.244 0.000 2.456 72 N HA 0.850 5.589 4.740 -0.001 0.000 0.296 72 N C -1.221 174.465 175.510 0.293 0.000 1.102 72 N CA -0.568 52.569 53.050 0.146 0.000 0.924 72 N CB 2.059 40.616 38.487 0.117 0.000 1.186 72 N HN 0.990 nan 8.380 nan 0.000 0.492 73 A N 1.066 124.016 122.820 0.216 0.000 2.609 73 A HA 0.626 4.946 4.320 -0.001 0.000 0.291 73 A C -1.188 176.426 177.584 0.051 0.000 1.096 73 A CA -0.783 51.350 52.037 0.160 0.000 0.684 73 A CB 1.290 20.437 19.000 0.245 0.000 1.282 73 A HN 0.619 nan 8.150 nan 0.000 0.412 74 R N -0.043 120.369 120.500 -0.146 0.000 2.346 74 R HA 0.624 4.963 4.340 -0.001 0.000 0.311 74 R C -1.852 174.217 176.300 -0.384 0.000 0.983 74 R CA -0.083 55.949 56.100 -0.112 0.000 0.880 74 R CB 1.097 31.356 30.300 -0.070 0.000 1.100 74 R HN 0.501 nan 8.270 nan 0.000 0.453 75 F N 2.671 122.591 119.950 -0.050 0.000 2.499 75 F HA 0.282 4.809 4.527 -0.001 0.000 0.333 75 F C 0.201 175.995 175.800 -0.010 0.000 1.138 75 F CA -1.097 56.826 58.000 -0.128 0.000 0.945 75 F CB 1.646 40.551 39.000 -0.157 0.000 1.181 75 F HN 0.356 nan 8.300 nan 0.000 0.435 76 K N 2.035 122.497 120.400 0.104 0.000 3.069 76 K HA -0.229 4.091 4.320 -0.001 0.000 0.267 76 K C 1.059 177.711 176.600 0.087 0.000 1.082 76 K CA 0.934 57.291 56.287 0.117 0.000 0.782 76 K CB -1.745 30.870 32.500 0.192 0.000 1.230 76 K HN 1.256 nan 8.250 nan 0.000 0.488 77 G N -1.801 107.029 108.800 0.050 0.000 2.205 77 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.261 77 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.261 77 G C 0.145 175.082 174.900 0.062 0.000 0.980 77 G CA 0.157 45.282 45.100 0.041 0.000 0.632 77 G HN 0.278 nan 8.290 nan 0.000 0.533 78 V N 1.417 121.393 119.914 0.104 0.000 2.407 78 V HA 0.657 4.777 4.120 -0.001 0.000 0.278 78 V C 0.853 177.033 176.094 0.143 0.000 1.037 78 V CA 0.135 62.503 62.300 0.112 0.000 0.900 78 V CB 1.607 33.502 31.823 0.122 0.000 0.983 78 V HN 0.437 nan 8.190 nan 0.000 0.459 79 S N 6.082 121.843 115.700 0.102 0.000 2.528 79 S HA 0.591 5.061 4.470 -0.001 0.000 0.277 79 S C -0.166 174.501 174.600 0.112 0.000 1.297 79 S CA -0.442 57.823 58.200 0.108 0.000 1.052 79 S CB 0.034 63.276 63.200 0.070 0.000 0.917 79 S HN 0.751 nan 8.310 nan 0.000 0.492 80 R N 2.612 123.198 120.500 0.145 0.000 2.698 80 R HA 0.355 4.695 4.340 -0.001 0.000 0.275 80 R C -1.302 175.022 176.300 0.041 0.000 1.001 80 R CA -0.844 55.306 56.100 0.083 0.000 0.896 80 R CB 1.664 32.005 30.300 0.068 0.000 1.218 80 R HN 0.666 nan 8.270 nan 0.000 0.462 81 E N 3.124 123.311 120.200 -0.023 0.000 2.227 81 E HA 0.310 4.660 4.350 -0.001 0.000 0.282 81 E C -0.888 175.622 176.600 -0.150 0.000 1.015 81 E CA -0.467 55.884 56.400 -0.081 0.000 0.823 81 E CB 0.849 30.518 29.700 -0.052 0.000 1.081 81 E HN 0.342 nan 8.360 nan 0.000 0.396 82 L N 4.527 125.556 121.223 -0.322 0.000 2.331 82 L HA 0.461 4.801 4.340 -0.001 0.000 0.275 82 L C -0.877 175.869 176.870 -0.206 0.000 1.022 82 L CA -1.205 53.435 54.840 -0.333 0.000 0.812 82 L CB 1.179 42.879 42.059 -0.598 0.000 1.257 82 L HN 0.640 nan 8.230 nan 0.000 0.435 83 Y N 3.267 123.445 120.300 -0.204 0.000 2.346 83 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 83 Y C -1.115 174.744 175.900 -0.067 0.000 0.985 83 Y CA -0.699 57.311 58.100 -0.151 0.000 1.112 83 Y CB 1.391 39.735 38.460 -0.193 0.000 1.170 83 Y HN 0.410 nan 8.280 nan 0.000 0.447 84 I N 9.577 129.800 120.570 -0.578 0.000 2.448 84 I HA 0.409 4.579 4.170 -0.001 0.000 0.281 84 I C -2.387 173.445 176.117 -0.475 0.000 1.027 84 I CA -2.082 58.981 61.300 -0.396 0.000 1.111 84 I CB 1.674 39.591 38.000 -0.138 0.000 1.236 84 I HN 0.490 nan 8.210 nan 0.000 0.452 88 A N 0.403 122.526 122.820 -1.161 0.000 2.178 88 A HA 0.727 5.047 4.320 -0.001 0.000 0.211 88 A C 1.483 178.891 177.584 -0.292 0.000 1.157 88 A CA 1.273 52.932 52.037 -0.630 0.000 0.780 88 A CB -0.164 18.607 19.000 -0.383 0.000 0.828 88 A HN 1.358 nan 8.150 nan 0.000 0.476 89 A N 0.177 122.807 122.820 -0.316 0.000 2.395 89 A HA 0.557 4.877 4.320 -0.001 0.000 0.286 89 A C 0.864 178.507 177.584 0.098 0.000 1.193 89 A CA -0.304 51.677 52.037 -0.094 0.000 0.852 89 A CB -0.115 18.785 19.000 -0.166 0.000 1.118 89 A HN 0.418 nan 8.150 nan 0.000 0.524 90 L N 1.584 122.914 121.223 0.178 0.000 2.253 90 L HA 0.392 4.731 4.340 -0.001 0.000 0.205 90 L C 1.104 178.060 176.870 0.142 0.000 1.078 90 L CA 1.044 56.002 54.840 0.195 0.000 0.805 90 L CB -0.157 41.954 42.059 0.087 0.000 0.963 90 L HN 0.796 nan 8.230 nan 0.000 0.459 91 A N -0.326 122.526 122.820 0.053 0.000 2.586 91 A HA 0.665 4.985 4.320 -0.001 0.000 0.291 91 A C -1.832 175.695 177.584 -0.094 0.000 1.062 91 A CA -0.361 51.485 52.037 -0.319 0.000 0.666 91 A CB 1.686 20.592 19.000 -0.156 0.000 1.281 91 A HN -0.017 nan 8.150 nan 0.000 0.421 92 I N 0.753 121.204 120.570 -0.199 0.000 2.607 92 I HA 0.757 4.927 4.170 -0.001 0.000 0.290 92 I C -1.653 174.495 176.117 0.051 0.000 1.129 92 I CA -0.687 60.615 61.300 0.003 0.000 1.042 92 I CB 1.889 39.968 38.000 0.132 0.000 1.242 92 I HN 1.028 nan 8.210 nan 0.000 0.421 93 Y N 5.363 125.675 120.300 0.019 0.000 2.670 93 Y HA 0.850 5.400 4.550 0.001 0.000 0.334 93 Y C -1.085 174.795 175.900 -0.033 0.000 1.185 93 Y CA -1.248 56.843 58.100 -0.015 0.000 1.053 93 Y CB 0.812 39.232 38.460 -0.067 0.000 1.298 93 Y HN 0.585 nan 8.280 nan 0.000 0.459 94 A N 2.783 125.628 122.820 0.042 0.000 2.362 94 A HA 0.368 4.688 4.320 -0.001 0.000 0.276 94 A C 1.306 178.808 177.584 -0.135 0.000 1.153 94 A CA -0.407 51.513 52.037 -0.195 0.000 0.813 94 A CB 0.525 19.140 19.000 -0.642 0.000 1.081 94 A HN 0.946 nan 8.150 nan 0.000 0.507 95 R N 1.375 121.630 120.500 -0.410 0.000 2.105 95 R HA -0.185 4.155 4.340 -0.001 0.000 0.239 95 R C 1.050 177.232 176.300 -0.196 0.000 1.135 95 R CA 2.243 58.028 56.100 -0.525 0.000 0.967 95 R CB -0.080 29.604 30.300 -1.026 0.000 0.861 95 R HN 0.873 nan 8.270 nan 0.000 0.442 96 E N 0.381 120.503 120.200 -0.130 0.000 2.077 96 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 96 E C 1.090 177.665 176.600 -0.041 0.000 0.989 96 E CA 1.984 58.368 56.400 -0.027 0.000 0.800 96 E CB -0.106 29.682 29.700 0.146 0.000 0.746 96 E HN 0.787 nan 8.360 nan 0.000 0.452 97 N N -2.991 115.635 118.700 -0.123 0.000 2.116 97 N HA 0.144 4.884 4.740 -0.001 0.000 0.230 97 N C 0.840 176.286 175.510 -0.107 0.000 1.326 97 N CA 0.274 53.264 53.050 -0.100 0.000 0.867 97 N CB 1.189 39.623 38.487 -0.087 0.000 1.174 97 N HN 0.163 nan 8.380 nan 0.000 0.506 98 G N 1.082 109.838 108.800 -0.073 0.000 2.175 98 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.265 98 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.265 98 G C -0.334 174.526 174.900 -0.067 0.000 0.979 98 G CA 0.632 45.679 45.100 -0.089 0.000 0.663 98 G HN 0.572 nan 8.290 nan 0.000 0.533 99 D N 0.643 121.000 120.400 -0.071 0.000 2.389 99 D HA 0.563 5.202 4.640 -0.001 0.000 0.247 99 D C 0.928 177.284 176.300 0.094 0.000 1.128 99 D CA 1.649 55.644 54.000 -0.008 0.000 0.884 99 D CB 0.677 41.497 40.800 0.034 0.000 1.194 99 D HN 0.908 nan 8.370 nan 0.000 0.441 100 G N 0.841 109.672 108.800 0.051 0.000 2.498 100 G HA2 0.393 4.353 3.960 -0.001 0.000 0.181 100 G HA3 0.393 4.353 3.960 -0.001 0.000 0.181 100 G C -1.389 173.337 174.900 -0.291 0.000 1.169 100 G CA 0.240 45.356 45.100 0.027 0.000 0.992 100 G HN 0.734 nan 8.290 nan 0.000 0.490 104 E N 2.167 122.494 120.200 0.211 0.000 2.373 104 E HA 0.323 4.673 4.350 -0.001 0.000 0.263 104 E C -2.327 174.370 176.600 0.161 0.000 1.073 104 E CA -1.601 54.881 56.400 0.136 0.000 0.894 104 E CB 0.548 30.311 29.700 0.104 0.000 1.008 104 E HN 0.189 nan 8.360 nan 0.000 0.420 105 P HA 0.095 nan 4.420 nan 0.000 0.269 105 P C -0.824 176.560 177.300 0.139 0.000 1.209 105 P CA 0.333 63.518 63.100 0.142 0.000 0.776 105 P CB 0.539 32.302 31.700 0.104 0.000 0.876 106 E N 1.312 121.617 120.200 0.175 0.000 2.302 106 E HA 0.058 4.408 4.350 -0.001 0.000 0.263 106 E C 0.172 176.798 176.600 0.043 0.000 0.897 106 E CA -0.275 56.173 56.400 0.079 0.000 0.809 106 E CB 1.251 30.969 29.700 0.030 0.000 1.270 106 E HN 0.431 nan 8.360 nan 0.000 0.410 107 E N 1.502 121.714 120.200 0.020 0.000 2.187 107 E HA -0.252 4.098 4.350 -0.001 0.000 0.199 107 E C 1.366 177.962 176.600 -0.007 0.000 1.004 107 E CA 1.242 57.656 56.400 0.024 0.000 0.813 107 E CB -0.105 29.602 29.700 0.012 0.000 0.736 107 E HN 0.481 nan 8.360 nan 0.000 0.468 108 I N 0.164 120.665 120.570 -0.115 0.000 2.335 108 I HA -0.280 3.889 4.170 -0.001 0.000 0.251 108 I C 1.822 177.876 176.117 -0.106 0.000 1.129 108 I CA 1.451 62.649 61.300 -0.170 0.000 1.402 108 I CB -0.565 37.241 38.000 -0.324 0.000 1.069 108 I HN 0.159 nan 8.210 nan 0.000 0.424 109 Y N 0.302 120.661 120.300 0.098 0.000 2.509 109 Y HA -0.171 4.378 4.550 -0.001 0.000 0.293 109 Y C 2.139 178.171 175.900 0.221 0.000 1.133 109 Y CA 0.278 58.479 58.100 0.169 0.000 1.283 109 Y CB -0.260 38.275 38.460 0.125 0.000 1.001 109 Y HN 0.231 nan 8.280 nan 0.000 0.555 110 D N 0.212 120.758 120.400 0.243 0.000 2.137 110 D HA -0.120 4.520 4.640 -0.001 0.000 0.202 110 D C 1.623 177.980 176.300 0.096 0.000 0.970 110 D CA 1.042 55.136 54.000 0.156 0.000 0.837 110 D CB -0.130 40.732 40.800 0.102 0.000 0.981 110 D HN 0.503 nan 8.370 nan 0.000 0.475 111 E N 0.507 120.756 120.200 0.081 0.000 2.150 111 E HA -0.055 4.294 4.350 -0.001 0.000 0.193 111 E C 2.000 178.643 176.600 0.071 0.000 0.985 111 E CA 0.406 56.838 56.400 0.053 0.000 0.814 111 E CB 0.043 29.762 29.700 0.032 0.000 0.752 111 E HN 0.260 nan 8.360 nan 0.000 0.466 112 L N 1.086 122.390 121.223 0.135 0.000 2.591 112 L HA 0.033 4.373 4.340 -0.001 0.000 0.228 112 L C 1.057 178.021 176.870 0.157 0.000 1.133 112 L CA -0.224 54.724 54.840 0.181 0.000 0.880 112 L CB -0.101 42.130 42.059 0.287 0.000 1.033 112 L HN 0.003 nan 8.230 nan 0.000 0.450 113 N N 1.788 120.507 118.700 0.032 0.000 2.971 113 N HA 0.183 4.923 4.740 -0.001 0.000 0.294 113 N C -0.786 174.604 175.510 -0.200 0.000 1.210 113 N CA 0.334 53.185 53.050 -0.331 0.000 1.157 113 N CB -0.300 37.926 38.487 -0.435 0.000 1.450 113 N HN 0.178 nan 8.380 nan 0.000 0.527 114 I N 0.153 120.666 120.570 -0.095 0.000 2.647 114 I HA 0.200 4.370 4.170 -0.001 0.000 0.295 114 I C 0.358 176.464 176.117 -0.019 0.000 1.078 114 I CA -0.990 60.284 61.300 -0.044 0.000 1.048 114 I CB 2.342 40.343 38.000 0.002 0.000 1.239 114 I HN 0.166 nan 8.210 nan 0.000 0.421 115 E N 6.576 126.762 120.200 -0.023 0.000 2.265 115 E HA 0.262 4.612 4.350 -0.001 0.000 0.272 115 E C -2.248 174.355 176.600 0.005 0.000 1.067 115 E CA -1.329 55.067 56.400 -0.006 0.000 0.900 115 E CB 0.733 30.423 29.700 -0.017 0.000 1.017 115 E HN 0.271 nan 8.360 nan 0.000 0.431 116 P HA 0.165 nan 4.420 nan 0.000 0.277 116 P C -1.121 176.160 177.300 -0.032 0.000 1.271 116 P CA -0.496 62.603 63.100 -0.001 0.000 0.795 116 P CB 0.602 32.302 31.700 0.001 0.000 1.101 117 D N 0.091 120.463 120.400 -0.046 0.000 2.312 117 D HA 0.118 4.758 4.640 -0.001 0.000 0.252 117 D C 0.834 177.081 176.300 -0.087 0.000 1.150 117 D CA 0.363 54.330 54.000 -0.055 0.000 0.870 117 D CB 0.949 41.722 40.800 -0.045 0.000 1.153 117 D HN 0.421 nan 8.370 nan 0.000 0.457 118 T N -1.287 113.217 114.554 -0.083 0.000 3.010 118 T HA 0.078 4.427 4.350 -0.001 0.000 0.257 118 T C 0.527 175.177 174.700 -0.084 0.000 1.020 118 T CA -0.238 61.799 62.100 -0.105 0.000 0.938 118 T CB 0.749 69.559 68.868 -0.096 0.000 1.049 118 T HN 0.143 nan 8.240 nan 0.000 0.522 119 E N 1.979 122.141 120.200 -0.063 0.000 2.214 119 E HA 0.380 4.730 4.350 -0.001 0.000 0.274 119 E C -0.262 176.309 176.600 -0.048 0.000 0.977 119 E CA -0.617 55.753 56.400 -0.051 0.000 0.827 119 E CB 1.260 30.936 29.700 -0.040 0.000 1.130 119 E HN 0.298 nan 8.360 nan 0.000 0.394 120 Q N 1.317 121.091 119.800 -0.042 0.000 2.417 120 Q HA 0.282 4.622 4.340 -0.001 0.000 0.241 120 Q C -1.654 174.328 176.000 -0.029 0.000 1.008 120 Q CA -1.179 54.602 55.803 -0.037 0.000 0.901 120 Q CB -0.498 28.220 28.738 -0.033 0.000 1.259 120 Q HN 0.322 nan 8.270 nan 0.000 0.489 121 P HA 0.000 nan 4.420 nan 0.000 0.216 121 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 121 P CB 0.000 31.690 31.700 -0.017 0.000 0.726