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 1xq4_1_D DATA FIRST_RESID 7 DATA SEQUENCE PVKPYDLTVS VTPRYVPEQS DPSQQQYVFA YTVRITNTGS HPAQVISRHW DATA SEQUENCE IITDGEERVQ EVRGLGVVGQ QPLLAPGETF EYTSGCPLPT PIGTXRGTYH DATA SEQUENCE CVGENGIPFE VPIAEFLLAX PR 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.292 177.300 -0.013 0.000 1.155 7 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 7 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 8 V N 0.666 120.570 119.914 -0.016 0.000 2.607 8 V HA 0.377 4.497 4.120 0.000 0.000 0.289 8 V C 0.270 176.342 176.094 -0.036 0.000 1.053 8 V CA -0.333 61.956 62.300 -0.019 0.000 0.996 8 V CB 0.605 32.419 31.823 -0.014 0.000 0.995 8 V HN 0.466 nan 8.190 nan 0.000 0.476 9 K N 7.797 128.172 120.400 -0.043 0.000 2.154 9 K HA 0.372 4.692 4.320 0.000 0.000 0.264 9 K C -1.640 174.878 176.600 -0.138 0.000 1.008 9 K CA -1.342 54.896 56.287 -0.081 0.000 0.937 9 K CB 1.090 33.552 32.500 -0.062 0.000 1.002 9 K HN 0.528 nan 8.250 nan 0.000 0.469 10 P HA -0.110 nan 4.420 nan 0.000 0.219 10 P C -0.544 176.303 177.300 -0.757 0.000 1.154 10 P CA 1.261 64.041 63.100 -0.533 0.000 0.826 10 P CB 0.348 31.561 31.700 -0.811 0.000 0.795 11 Y N 0.229 120.386 120.300 -0.239 0.000 2.426 11 Y HA 0.599 5.149 4.550 0.000 0.000 0.325 11 Y C -0.571 175.107 175.900 -0.370 0.000 0.989 11 Y CA -1.199 56.658 58.100 -0.405 0.000 1.284 11 Y CB 1.033 38.961 38.460 -0.887 0.000 1.104 11 Y HN -0.139 nan 8.280 nan 0.000 0.481 12 D N 2.709 123.136 120.400 0.045 0.000 2.927 12 D HA 0.655 5.295 4.640 0.000 0.000 0.219 12 D C -1.792 174.639 176.300 0.217 0.000 1.248 12 D CA -0.283 53.799 54.000 0.136 0.000 0.861 12 D CB 1.482 42.321 40.800 0.064 0.000 1.677 12 D HN 0.413 nan 8.370 nan 0.000 0.511 13 L N 2.529 123.913 121.223 0.268 0.000 2.410 13 L HA 0.580 4.920 4.340 0.000 0.000 0.270 13 L C -0.287 176.694 176.870 0.185 0.000 0.983 13 L CA -0.908 54.069 54.840 0.228 0.000 0.822 13 L CB 2.251 44.466 42.059 0.260 0.000 1.285 13 L HN 0.502 nan 8.230 nan 0.000 0.409 14 T N -0.166 114.476 114.554 0.146 0.000 2.824 14 T HA 0.712 5.062 4.350 0.000 0.000 0.280 14 T C -0.376 174.403 174.700 0.132 0.000 0.995 14 T CA -0.750 61.422 62.100 0.120 0.000 1.009 14 T CB 2.034 70.953 68.868 0.086 0.000 0.955 14 T HN 0.177 nan 8.240 nan 0.000 0.452 15 V N 3.293 123.283 119.914 0.127 0.000 2.448 15 V HA 0.710 4.830 4.120 0.000 0.000 0.295 15 V C 0.106 176.244 176.094 0.073 0.000 1.025 15 V CA -0.814 61.572 62.300 0.143 0.000 0.859 15 V CB 1.627 33.567 31.823 0.195 0.000 0.988 15 V HN 1.208 nan 8.190 nan 0.000 0.431 16 S N 3.922 119.647 115.700 0.042 0.000 2.521 16 S HA 0.889 5.359 4.470 0.000 0.000 0.295 16 S C -1.028 173.507 174.600 -0.107 0.000 1.098 16 S CA -0.713 57.466 58.200 -0.035 0.000 0.999 16 S CB 1.984 65.168 63.200 -0.027 0.000 1.034 16 S HN 0.422 nan 8.310 nan 0.000 0.483 17 V N 2.009 121.767 119.914 -0.260 0.000 2.656 17 V HA 0.621 4.741 4.120 0.000 0.000 0.307 17 V C -0.387 175.469 176.094 -0.396 0.000 1.051 17 V CA -0.571 61.480 62.300 -0.413 0.000 0.893 17 V CB 2.214 33.492 31.823 -0.908 0.000 0.999 17 V HN 1.033 nan 8.190 nan 0.000 0.426 18 T N 6.578 120.993 114.554 -0.232 0.000 2.912 18 T HA 0.437 4.787 4.350 0.000 0.000 0.326 18 T C -2.512 172.166 174.700 -0.037 0.000 1.080 18 T CA -0.878 61.147 62.100 -0.125 0.000 1.000 18 T CB 1.622 70.451 68.868 -0.066 0.000 1.008 18 T HN 0.522 nan 8.240 nan 0.000 0.473 19 P HA 0.615 nan 4.420 nan 0.000 0.293 19 P C -1.021 176.401 177.300 0.204 0.000 1.304 19 P CA -0.861 62.346 63.100 0.180 0.000 0.767 19 P CB 0.922 32.772 31.700 0.249 0.000 1.247 20 R N -1.767 118.925 120.500 0.319 0.000 4.200 20 R HA 0.209 4.549 4.340 0.000 0.000 0.288 20 R C -1.265 175.175 176.300 0.233 0.000 1.035 20 R CA -0.784 55.470 56.100 0.257 0.000 1.305 20 R CB -1.128 29.247 30.300 0.126 0.000 1.269 20 R HN 0.304 nan 8.270 nan 0.000 0.508 21 Y N 2.886 123.198 120.300 0.020 0.000 2.788 21 Y HA 0.195 4.745 4.550 0.000 0.000 0.341 21 Y C -0.190 175.575 175.900 -0.225 0.000 1.258 21 Y CA 0.651 58.489 58.100 -0.436 0.000 1.503 21 Y CB 0.933 39.122 38.460 -0.452 0.000 1.325 21 Y HN 0.409 nan 8.280 nan 0.000 0.614 22 V N 8.742 128.077 119.914 -0.965 0.000 2.276 22 V HA 0.188 4.308 4.120 0.000 0.000 0.268 22 V C -2.057 173.528 176.094 -0.848 0.000 1.032 22 V CA -1.406 60.515 62.300 -0.632 0.000 0.810 22 V CB 0.942 32.544 31.823 -0.368 0.000 1.060 22 V HN 0.705 nan 8.190 nan 0.000 0.446 23 P HA -0.146 nan 4.420 nan 0.000 0.215 23 P C 1.330 178.508 177.300 -0.204 0.000 1.157 23 P CA 1.274 64.206 63.100 -0.279 0.000 0.874 23 P CB 0.319 32.039 31.700 0.033 0.000 0.790 24 E N -0.319 119.784 120.200 -0.161 0.000 2.339 24 E HA -0.209 4.141 4.350 0.000 0.000 0.201 24 E C 1.147 177.673 176.600 -0.122 0.000 1.015 24 E CA 1.081 57.413 56.400 -0.113 0.000 0.841 24 E CB -0.764 28.881 29.700 -0.090 0.000 0.754 24 E HN 0.580 nan 8.360 nan 0.000 0.508 25 Q N -0.420 119.274 119.800 -0.176 0.000 2.139 25 Q HA 0.265 4.605 4.340 0.000 0.000 0.301 25 Q C -0.856 175.042 176.000 -0.171 0.000 0.874 25 Q CA -0.409 55.307 55.803 -0.145 0.000 1.116 25 Q CB 0.658 29.323 28.738 -0.121 0.000 1.278 25 Q HN 0.071 nan 8.270 nan 0.000 0.426 26 S N -0.379 115.204 115.700 -0.196 0.000 2.546 26 S HA 0.460 4.930 4.470 0.000 0.000 0.272 26 S C -1.460 173.050 174.600 -0.151 0.000 1.140 26 S CA -0.759 57.326 58.200 -0.192 0.000 0.920 26 S CB 1.865 64.891 63.200 -0.291 0.000 1.083 26 S HN 0.241 nan 8.310 nan 0.000 0.476 27 D N 2.682 122.978 120.400 -0.174 0.000 2.458 27 D HA 0.428 5.068 4.640 0.000 0.000 0.258 27 D C -1.353 174.782 176.300 -0.275 0.000 1.134 27 D CA -2.340 51.563 54.000 -0.162 0.000 0.915 27 D CB 1.284 42.019 40.800 -0.108 0.000 1.028 27 D HN 0.254 nan 8.370 nan 0.000 0.508 28 P HA -0.113 nan 4.420 nan 0.000 0.225 28 P C 0.897 178.090 177.300 -0.179 0.000 1.148 28 P CA 0.514 63.325 63.100 -0.483 0.000 0.779 28 P CB 0.344 31.916 31.700 -0.214 0.000 0.780 29 S N -0.146 115.488 115.700 -0.110 0.000 2.419 29 S HA -0.103 4.367 4.470 0.000 0.000 0.233 29 S C 1.494 176.070 174.600 -0.040 0.000 1.016 29 S CA 1.050 59.221 58.200 -0.048 0.000 0.974 29 S CB -0.423 62.754 63.200 -0.038 0.000 0.786 29 S HN 0.393 nan 8.310 nan 0.000 0.492 30 Q N -0.249 119.508 119.800 -0.072 0.000 2.129 30 Q HA 0.264 4.604 4.340 0.000 0.000 0.274 30 Q C -0.732 175.246 176.000 -0.038 0.000 0.854 30 Q CA -0.174 55.605 55.803 -0.040 0.000 1.123 30 Q CB 0.604 29.321 28.738 -0.035 0.000 1.226 30 Q HN 0.219 nan 8.270 nan 0.000 0.454 31 Q N -0.370 119.398 119.800 -0.054 0.000 2.480 31 Q HA -0.245 4.095 4.340 0.000 0.000 0.265 31 Q C -0.758 175.230 176.000 -0.020 0.000 1.072 31 Q CA 1.042 56.882 55.803 0.063 0.000 1.018 31 Q CB -1.490 27.358 28.738 0.185 0.000 1.433 31 Q HN 0.446 nan 8.270 nan 0.000 0.513 32 Q N 0.389 120.044 119.800 -0.241 0.000 2.571 32 Q HA 0.309 4.649 4.340 0.000 0.000 0.222 32 Q C -0.970 174.890 176.000 -0.234 0.000 1.167 32 Q CA -0.228 55.497 55.803 -0.129 0.000 0.966 32 Q CB 0.453 29.136 28.738 -0.092 0.000 1.274 32 Q HN 0.243 nan 8.270 nan 0.000 0.552 33 Y N 0.369 120.749 120.300 0.134 0.000 2.320 33 Y HA 0.359 4.909 4.550 0.000 0.000 0.334 33 Y C 0.194 176.173 175.900 0.132 0.000 1.055 33 Y CA -0.887 57.333 58.100 0.199 0.000 1.143 33 Y CB 1.170 39.841 38.460 0.350 0.000 1.193 33 Y HN 0.164 nan 8.280 nan 0.000 0.477 34 V N 5.508 125.429 119.914 0.012 0.000 2.376 34 V HA 0.344 4.464 4.120 0.000 0.000 0.287 34 V C -0.795 175.173 176.094 -0.210 0.000 1.015 34 V CA -0.967 61.306 62.300 -0.046 0.000 0.834 34 V CB 0.352 32.093 31.823 -0.137 0.000 1.001 34 V HN 0.490 nan 8.190 nan 0.000 0.428 35 F N 2.803 122.799 119.950 0.075 0.000 2.425 35 F HA 0.805 5.332 4.527 0.000 0.000 0.331 35 F C 0.592 176.448 175.800 0.093 0.000 1.085 35 F CA -0.539 57.523 58.000 0.104 0.000 1.028 35 F CB 1.782 40.886 39.000 0.172 0.000 1.177 35 F HN 0.505 nan 8.300 nan 0.000 0.487 36 A N 2.908 125.869 122.820 0.235 0.000 2.330 36 A HA 0.765 5.085 4.320 0.000 0.000 0.327 36 A C -1.737 175.963 177.584 0.194 0.000 1.155 36 A CA -0.531 51.572 52.037 0.109 0.000 0.803 36 A CB 0.438 19.440 19.000 0.003 0.000 1.208 36 A HN 0.754 nan 8.150 nan 0.000 0.477 37 Y N -0.883 119.431 120.300 0.022 0.000 2.492 37 Y HA 0.801 5.351 4.550 0.000 0.000 0.346 37 Y C -0.394 175.433 175.900 -0.122 0.000 0.997 37 Y CA -0.916 57.157 58.100 -0.044 0.000 1.025 37 Y CB 1.314 39.745 38.460 -0.049 0.000 1.263 37 Y HN 0.402 nan 8.280 nan 0.000 0.454 38 T N 3.458 117.995 114.554 -0.028 0.000 2.829 38 T HA 0.645 4.995 4.350 0.000 0.000 0.280 38 T C -0.960 173.634 174.700 -0.176 0.000 0.999 38 T CA -0.664 61.336 62.100 -0.167 0.000 0.983 38 T CB 1.598 70.388 68.868 -0.130 0.000 0.968 38 T HN 0.597 nan 8.240 nan 0.000 0.446 39 V N 3.734 123.442 119.914 -0.343 0.000 2.628 39 V HA 0.577 4.697 4.120 0.000 0.000 0.306 39 V C -0.168 175.850 176.094 -0.126 0.000 1.045 39 V CA -0.999 61.166 62.300 -0.227 0.000 0.905 39 V CB 1.905 33.544 31.823 -0.306 0.000 0.997 39 V HN 0.727 nan 8.190 nan 0.000 0.436 40 R N 4.425 124.917 120.500 -0.014 0.000 2.422 40 R HA 0.607 4.947 4.340 0.000 0.000 0.307 40 R C -1.305 175.062 176.300 0.110 0.000 1.004 40 R CA -0.452 55.662 56.100 0.023 0.000 0.882 40 R CB 1.749 32.046 30.300 -0.006 0.000 1.164 40 R HN 0.605 nan 8.270 nan 0.000 0.489 41 I N 2.384 123.058 120.570 0.173 0.000 2.312 41 I HA 0.270 4.440 4.170 0.000 0.000 0.290 41 I C -0.022 176.196 176.117 0.168 0.000 1.008 41 I CA -0.243 61.183 61.300 0.209 0.000 1.226 41 I CB 1.938 40.092 38.000 0.255 0.000 1.371 41 I HN 0.381 nan 8.210 nan 0.000 0.468 42 T N 4.876 119.514 114.554 0.140 0.000 2.841 42 T HA 0.207 4.557 4.350 0.000 0.000 0.283 42 T C -0.198 174.575 174.700 0.121 0.000 1.000 42 T CA -0.681 61.489 62.100 0.116 0.000 0.977 42 T CB 1.398 70.317 68.868 0.084 0.000 0.979 42 T HN 0.555 nan 8.240 nan 0.000 0.446 43 N N 1.856 120.624 118.700 0.114 0.000 2.415 43 N HA 0.078 4.818 4.740 0.000 0.000 0.250 43 N C 1.459 177.023 175.510 0.091 0.000 1.127 43 N CA -0.263 52.859 53.050 0.120 0.000 0.945 43 N CB 0.525 39.083 38.487 0.117 0.000 1.196 43 N HN 0.673 nan 8.380 nan 0.000 0.499 44 T N 0.278 114.888 114.554 0.093 0.000 2.937 44 T HA 0.091 4.441 4.350 0.000 0.000 0.260 44 T C 1.284 176.012 174.700 0.046 0.000 1.051 44 T CA 0.065 62.203 62.100 0.064 0.000 1.141 44 T CB -0.163 68.743 68.868 0.064 0.000 0.879 44 T HN 0.356 nan 8.240 nan 0.000 0.459 45 G N 1.227 110.059 108.800 0.053 0.000 2.716 45 G HA2 0.318 4.278 3.960 0.000 0.000 0.251 45 G HA3 0.318 4.278 3.960 0.000 0.000 0.251 45 G C 0.964 175.868 174.900 0.006 0.000 1.224 45 G CA 0.073 45.180 45.100 0.012 0.000 0.891 45 G HN 0.488 nan 8.290 nan 0.000 0.561 46 S N -1.482 114.214 115.700 -0.008 0.000 2.593 46 S HA 0.179 4.649 4.470 0.000 0.000 0.217 46 S C 0.429 174.972 174.600 -0.094 0.000 0.966 46 S CA 0.049 58.240 58.200 -0.015 0.000 0.914 46 S CB -0.096 63.111 63.200 0.012 0.000 0.776 46 S HN 0.566 nan 8.310 nan 0.000 0.523 47 H N 0.973 119.934 119.070 -0.181 0.000 2.747 47 H HA 0.608 5.164 4.556 0.000 0.000 0.371 47 H C -2.980 172.389 175.328 0.068 0.000 1.161 47 H CA -1.774 54.200 56.048 -0.125 0.000 1.167 47 H CB 1.120 30.645 29.762 -0.394 0.000 1.732 47 H HN 0.026 nan 8.280 nan 0.000 0.544 48 P HA 0.317 nan 4.420 nan 0.000 0.268 48 P C -1.204 176.293 177.300 0.328 0.000 1.205 48 P CA 0.112 63.337 63.100 0.208 0.000 0.771 48 P CB 0.806 32.590 31.700 0.141 0.000 0.858 49 A N 2.323 125.302 122.820 0.265 0.000 2.556 49 A HA 0.684 5.004 4.320 0.000 0.000 0.294 49 A C -1.427 176.248 177.584 0.151 0.000 1.091 49 A CA -0.452 51.764 52.037 0.298 0.000 0.704 49 A CB 1.702 20.992 19.000 0.484 0.000 1.300 49 A HN 0.488 nan 8.150 nan 0.000 0.406 50 Q N 0.613 120.460 119.800 0.078 0.000 2.389 50 Q HA 0.642 4.982 4.340 0.000 0.000 0.277 50 Q C -1.914 174.018 176.000 -0.112 0.000 1.082 50 Q CA -0.655 55.132 55.803 -0.028 0.000 0.810 50 Q CB 2.334 31.048 28.738 -0.040 0.000 1.374 50 Q HN 0.608 nan 8.270 nan 0.000 0.422 51 V N 5.421 125.236 119.914 -0.166 0.000 2.383 51 V HA 0.179 4.299 4.120 0.000 0.000 0.275 51 V C 0.618 176.584 176.094 -0.213 0.000 1.036 51 V CA -0.283 61.872 62.300 -0.241 0.000 0.889 51 V CB 1.009 32.620 31.823 -0.353 0.000 0.985 51 V HN 0.798 nan 8.190 nan 0.000 0.459 52 I N 2.867 123.336 120.570 -0.168 0.000 2.900 52 I HA 0.175 4.345 4.170 0.000 0.000 0.251 52 I C 1.047 177.118 176.117 -0.076 0.000 1.102 52 I CA 0.897 62.131 61.300 -0.111 0.000 1.457 52 I CB -0.117 37.838 38.000 -0.074 0.000 1.285 52 I HN 0.735 nan 8.210 nan 0.000 0.459 53 S N 2.009 117.700 115.700 -0.015 0.000 2.618 53 S HA 0.753 5.223 4.470 0.000 0.000 0.277 53 S C -0.454 174.189 174.600 0.072 0.000 1.138 53 S CA -0.894 57.332 58.200 0.043 0.000 0.844 53 S CB 3.209 66.474 63.200 0.107 0.000 1.127 53 S HN 0.376 nan 8.310 nan 0.000 0.474 54 R N 0.534 121.083 120.500 0.082 0.000 2.854 54 R HA 0.595 4.935 4.340 0.000 0.000 0.271 54 R C -1.341 174.954 176.300 -0.008 0.000 0.996 54 R CA -0.846 55.268 56.100 0.023 0.000 0.961 54 R CB 1.377 31.718 30.300 0.069 0.000 1.182 54 R HN 0.937 nan 8.270 nan 0.000 0.479 55 H N 1.225 120.091 119.070 -0.341 0.000 3.018 55 H HA 0.291 4.847 4.556 0.000 0.000 0.334 55 H C -1.754 173.412 175.328 -0.270 0.000 0.983 55 H CA -0.793 55.138 56.048 -0.196 0.000 1.363 55 H CB 1.309 30.993 29.762 -0.130 0.000 1.668 55 H HN 0.643 nan 8.280 nan 0.000 0.513 56 W N 6.190 127.495 121.300 0.008 0.000 2.632 56 W HA 0.483 5.143 4.660 -0.000 0.000 0.328 56 W C -0.520 175.874 176.519 -0.208 0.000 1.044 56 W CA -0.880 56.375 57.345 -0.150 0.000 1.225 56 W CB 1.697 31.140 29.460 -0.027 0.000 1.396 56 W HN 0.405 nan 8.180 nan 0.000 0.499 57 I N 6.142 126.727 120.570 0.024 0.000 2.502 57 I HA 0.226 4.396 4.170 0.000 0.000 0.276 57 I C -0.111 175.967 176.117 -0.064 0.000 1.057 57 I CA -0.754 60.515 61.300 -0.051 0.000 1.163 57 I CB 0.254 38.174 38.000 -0.134 0.000 1.288 57 I HN 0.295 nan 8.210 nan 0.000 0.479 58 I N 2.819 123.350 120.570 -0.066 0.000 2.325 58 I HA 0.442 4.612 4.170 0.000 0.000 0.291 58 I C -0.238 175.803 176.117 -0.126 0.000 1.019 58 I CA 0.143 61.348 61.300 -0.159 0.000 1.302 58 I CB 1.187 39.077 38.000 -0.183 0.000 1.401 58 I HN 0.259 nan 8.210 nan 0.000 0.485 59 T N 4.765 119.221 114.554 -0.165 0.000 2.799 59 T HA 0.206 4.556 4.350 0.000 0.000 0.286 59 T C -0.247 174.374 174.700 -0.132 0.000 0.973 59 T CA -0.185 61.839 62.100 -0.126 0.000 1.035 59 T CB 1.165 69.959 68.868 -0.125 0.000 0.932 59 T HN 0.687 nan 8.240 nan 0.000 0.469 60 D N 1.469 121.816 120.400 -0.088 0.000 2.344 60 D HA 0.317 4.957 4.640 0.000 0.000 0.244 60 D C 1.587 177.837 176.300 -0.084 0.000 1.134 60 D CA 0.093 54.049 54.000 -0.074 0.000 0.930 60 D CB 0.837 41.616 40.800 -0.035 0.000 1.175 60 D HN 0.531 nan 8.370 nan 0.000 0.437 61 G N 1.538 110.285 108.800 -0.089 0.000 2.479 61 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 61 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 61 G C 0.816 175.678 174.900 -0.063 0.000 1.115 61 G CA 0.496 45.541 45.100 -0.091 0.000 0.757 61 G HN 0.487 nan 8.290 nan 0.000 0.560 62 E N -0.025 120.149 120.200 -0.045 0.000 2.423 62 E HA 0.164 4.514 4.350 0.000 0.000 0.198 62 E C 0.644 177.226 176.600 -0.029 0.000 1.038 62 E CA -0.171 56.211 56.400 -0.030 0.000 1.011 62 E CB 0.417 30.108 29.700 -0.015 0.000 1.118 62 E HN 0.399 nan 8.360 nan 0.000 0.451 63 E N 0.361 120.537 120.200 -0.041 0.000 3.286 63 E HA -0.230 4.120 4.350 0.000 0.000 0.292 63 E C -0.380 176.203 176.600 -0.029 0.000 0.928 63 E CA 0.506 56.883 56.400 -0.039 0.000 0.982 63 E CB -1.185 28.496 29.700 -0.031 0.000 1.500 63 E HN 0.076 nan 8.360 nan 0.000 0.441 64 R N -0.572 119.913 120.500 -0.025 0.000 2.441 64 R HA 0.540 4.880 4.340 0.000 0.000 0.284 64 R C -0.458 175.831 176.300 -0.018 0.000 1.070 64 R CA -0.038 56.055 56.100 -0.013 0.000 1.047 64 R CB 1.192 31.490 30.300 -0.002 0.000 1.016 64 R HN 0.025 nan 8.270 nan 0.000 0.477 65 V N 3.071 122.980 119.914 -0.007 0.000 2.815 65 V HA 0.468 4.588 4.120 0.000 0.000 0.314 65 V C -0.453 175.648 176.094 0.012 0.000 1.064 65 V CA -0.897 61.399 62.300 -0.006 0.000 0.952 65 V CB 1.976 33.798 31.823 -0.002 0.000 1.020 65 V HN 0.587 nan 8.190 nan 0.000 0.439 66 Q N 1.775 121.585 119.800 0.017 0.000 2.289 66 Q HA 0.526 4.866 4.340 0.000 0.000 0.270 66 Q C -1.210 174.831 176.000 0.067 0.000 1.038 66 Q CA -0.437 55.391 55.803 0.041 0.000 0.812 66 Q CB 3.181 31.940 28.738 0.036 0.000 1.300 66 Q HN 0.859 nan 8.270 nan 0.000 0.427 67 E N 0.696 120.958 120.200 0.102 0.000 2.221 67 E HA 0.686 5.036 4.350 0.000 0.000 0.268 67 E C -1.187 175.529 176.600 0.194 0.000 0.933 67 E CA -0.707 55.794 56.400 0.168 0.000 0.809 67 E CB 2.024 31.847 29.700 0.204 0.000 1.190 67 E HN 0.210 nan 8.360 nan 0.000 0.406 68 V N 3.427 123.511 119.914 0.284 0.000 2.638 68 V HA 0.559 4.679 4.120 0.000 0.000 0.306 68 V C -0.612 175.665 176.094 0.305 0.000 1.052 68 V CA -0.822 61.648 62.300 0.283 0.000 0.885 68 V CB 1.877 33.909 31.823 0.349 0.000 0.999 68 V HN 0.575 nan 8.190 nan 0.000 0.424 69 R N 2.389 123.006 120.500 0.195 0.000 2.515 69 R HA 0.742 5.082 4.340 0.000 0.000 0.291 69 R C -0.299 176.063 176.300 0.104 0.000 1.046 69 R CA -0.301 55.876 56.100 0.129 0.000 0.914 69 R CB 2.214 32.533 30.300 0.032 0.000 1.191 69 R HN 1.011 nan 8.270 nan 0.000 0.435 70 G N 1.996 110.858 108.800 0.104 0.000 2.608 70 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 70 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 70 G C -1.495 173.440 174.900 0.059 0.000 1.425 70 G CA -0.761 44.385 45.100 0.078 0.000 0.787 70 G HN 0.278 nan 8.290 nan 0.000 0.484 71 L N 1.030 122.271 121.223 0.030 0.000 2.312 71 L HA 0.616 4.956 4.340 0.000 0.000 0.281 71 L C 1.176 178.033 176.870 -0.022 0.000 1.070 71 L CA 0.420 55.262 54.840 0.002 0.000 0.805 71 L CB 0.965 43.016 42.059 -0.013 0.000 1.174 71 L HN 1.379 nan 8.230 nan 0.000 0.434 72 G N 2.113 110.878 108.800 -0.059 0.000 2.877 72 G HA2 -0.121 3.839 3.960 0.000 0.000 0.279 72 G HA3 -0.121 3.839 3.960 0.000 0.000 0.279 72 G C -0.656 174.164 174.900 -0.133 0.000 1.431 72 G CA -0.377 44.651 45.100 -0.122 0.000 0.883 72 G HN 0.893 nan 8.290 nan 0.000 0.547 73 V N -2.986 116.782 119.914 -0.243 0.000 2.350 73 V HA 0.709 4.829 4.120 0.000 0.000 0.285 73 V C 1.366 177.238 176.094 -0.369 0.000 1.014 73 V CA 0.153 62.222 62.300 -0.385 0.000 0.831 73 V CB 0.985 32.441 31.823 -0.613 0.000 1.000 73 V HN 2.615 nan 8.190 nan 0.000 0.433 74 V N 4.737 124.499 119.914 -0.254 0.000 5.616 74 V HA -0.211 3.909 4.120 0.000 0.000 0.301 74 V C 1.625 177.687 176.094 -0.053 0.000 0.564 74 V CA 1.916 64.156 62.300 -0.101 0.000 0.653 74 V CB -0.968 30.820 31.823 -0.059 0.000 0.372 74 V HN 2.853 nan 8.190 nan 0.000 1.029 75 G N 0.125 108.885 108.800 -0.067 0.000 2.179 75 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 75 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 75 G C -0.163 174.681 174.900 -0.093 0.000 1.010 75 G CA 0.712 45.777 45.100 -0.058 0.000 0.736 75 G HN 1.207 nan 8.290 nan 0.000 0.513 76 Q N -0.919 118.782 119.800 -0.166 0.000 2.397 76 Q HA 0.575 4.915 4.340 0.000 0.000 0.275 76 Q C -0.259 175.540 176.000 -0.335 0.000 1.090 76 Q CA -0.558 55.087 55.803 -0.264 0.000 0.809 76 Q CB 1.668 30.173 28.738 -0.389 0.000 1.362 76 Q HN 0.504 nan 8.270 nan 0.000 0.431 77 Q N 1.675 121.285 119.800 -0.315 0.000 3.122 77 Q HA 0.280 4.620 4.340 0.000 0.000 0.282 77 Q C -2.341 173.482 176.000 -0.295 0.000 0.947 77 Q CA -1.527 54.106 55.803 -0.282 0.000 0.812 77 Q CB 1.542 30.172 28.738 -0.180 0.000 1.333 77 Q HN 0.297 nan 8.270 nan 0.000 0.430 78 P HA -0.087 nan 4.420 nan 0.000 0.265 78 P C -0.587 176.614 177.300 -0.166 0.000 1.193 78 P CA 0.169 63.060 63.100 -0.348 0.000 0.765 78 P CB 1.119 32.494 31.700 -0.541 0.000 0.823 79 L N 5.251 126.420 121.223 -0.090 0.000 2.321 79 L HA 0.307 4.647 4.340 0.000 0.000 0.272 79 L C -0.350 176.530 176.870 0.016 0.000 1.050 79 L CA -0.899 53.928 54.840 -0.022 0.000 0.893 79 L CB -0.023 42.029 42.059 -0.013 0.000 1.272 79 L HN 0.306 nan 8.230 nan 0.000 0.435 80 L N 4.640 125.889 121.223 0.045 0.000 2.315 80 L HA 0.347 4.687 4.340 0.000 0.000 0.283 80 L C 0.919 177.841 176.870 0.087 0.000 1.089 80 L CA -0.206 54.680 54.840 0.077 0.000 0.833 80 L CB 1.104 43.225 42.059 0.104 0.000 1.170 80 L HN 0.618 nan 8.230 nan 0.000 0.442 81 A N 7.134 129.995 122.820 0.068 0.000 2.406 81 A HA 0.417 4.737 4.320 0.000 0.000 0.243 81 A C -2.147 175.471 177.584 0.057 0.000 1.082 81 A CA -1.147 50.924 52.037 0.056 0.000 0.786 81 A CB -0.374 18.648 19.000 0.036 0.000 1.029 81 A HN 0.511 nan 8.150 nan 0.000 0.495 82 P HA 0.165 nan 4.420 nan 0.000 0.263 82 P C 0.852 178.169 177.300 0.029 0.000 1.195 82 P CA 1.586 64.705 63.100 0.032 0.000 0.762 82 P CB 0.712 32.408 31.700 -0.007 0.000 0.799 83 G N 2.693 111.518 108.800 0.042 0.000 2.279 83 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 83 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 83 G C 0.064 174.993 174.900 0.049 0.000 1.015 83 G CA -0.284 44.839 45.100 0.038 0.000 0.621 83 G HN 0.561 nan 8.290 nan 0.000 0.506 84 E N 0.957 121.192 120.200 0.059 0.000 2.374 84 E HA 0.522 4.872 4.350 0.000 0.000 0.260 84 E C 0.312 176.968 176.600 0.094 0.000 1.101 84 E CA 0.578 57.021 56.400 0.072 0.000 0.907 84 E CB 1.195 30.940 29.700 0.075 0.000 1.014 84 E HN 0.450 nan 8.360 nan 0.000 0.427 85 T N -0.143 114.475 114.554 0.106 0.000 2.956 85 T HA 0.504 4.854 4.350 0.000 0.000 0.312 85 T C -1.538 173.268 174.700 0.178 0.000 1.151 85 T CA -0.816 61.362 62.100 0.130 0.000 1.024 85 T CB 0.741 69.658 68.868 0.083 0.000 1.140 85 T HN 0.396 nan 8.240 nan 0.000 0.473 86 F N 2.952 122.940 119.950 0.064 0.000 2.507 86 F HA 0.691 5.218 4.527 0.000 0.000 0.325 86 F C -0.444 175.426 175.800 0.117 0.000 1.116 86 F CA -0.651 57.395 58.000 0.076 0.000 0.930 86 F CB 1.585 40.623 39.000 0.063 0.000 1.146 86 F HN 0.903 nan 8.300 nan 0.000 0.447 87 E N 5.232 124.969 120.200 -0.772 0.000 2.317 87 E HA 0.556 4.906 4.350 0.000 0.000 0.270 87 E C -2.005 174.278 176.600 -0.529 0.000 0.885 87 E CA -0.825 55.292 56.400 -0.471 0.000 0.760 87 E CB 2.575 32.128 29.700 -0.245 0.000 1.227 87 E HN 0.662 nan 8.360 nan 0.000 0.434 88 Y N -1.225 118.893 120.300 -0.303 0.000 2.597 88 Y HA 0.693 5.243 4.550 0.000 0.000 0.340 88 Y C -1.247 174.601 175.900 -0.086 0.000 1.097 88 Y CA -1.072 56.926 58.100 -0.170 0.000 1.037 88 Y CB 1.951 40.412 38.460 0.002 0.000 1.305 88 Y HN 0.412 nan 8.280 nan 0.000 0.463 89 T N 2.236 116.788 114.554 -0.003 0.000 2.824 89 T HA 0.629 4.979 4.350 0.000 0.000 0.282 89 T C -0.962 173.657 174.700 -0.136 0.000 0.993 89 T CA -0.686 61.319 62.100 -0.158 0.000 0.967 89 T CB 1.395 70.194 68.868 -0.116 0.000 0.960 89 T HN 0.801 nan 8.240 nan 0.000 0.441 90 S N 1.350 116.757 115.700 -0.490 0.000 2.651 90 S HA 0.863 5.333 4.470 0.000 0.000 0.279 90 S C -0.260 173.945 174.600 -0.660 0.000 1.148 90 S CA -0.551 57.352 58.200 -0.496 0.000 0.837 90 S CB 1.529 64.495 63.200 -0.390 0.000 1.138 90 S HN 0.949 nan 8.310 nan 0.000 0.478 91 G N -0.293 108.362 108.800 -0.241 0.000 2.509 91 G HA2 0.632 4.592 3.960 0.000 0.000 0.328 91 G HA3 0.632 4.592 3.960 0.000 0.000 0.328 91 G C -1.143 173.886 174.900 0.215 0.000 1.194 91 G CA -0.574 44.520 45.100 -0.011 0.000 0.967 91 G HN 1.009 nan 8.290 nan 0.000 0.488 92 C N 2.354 121.815 119.300 0.269 0.000 2.705 92 C HA 0.694 5.154 4.460 0.000 0.000 0.369 92 C C -2.627 172.500 174.990 0.229 0.000 1.069 92 C CA -1.454 57.703 59.018 0.232 0.000 1.260 92 C CB 1.535 29.380 27.740 0.176 0.000 1.764 92 C HN 0.593 nan 8.230 nan 0.000 0.469 93 P HA 0.595 nan 4.420 nan 0.000 0.286 93 P C -1.384 176.033 177.300 0.194 0.000 1.261 93 P CA -0.279 62.931 63.100 0.182 0.000 0.821 93 P CB 1.507 33.278 31.700 0.119 0.000 1.013 94 L N 3.281 124.671 121.223 0.279 0.000 2.472 94 L HA 0.349 4.689 4.340 0.000 0.000 0.260 94 L C -1.929 175.150 176.870 0.348 0.000 0.963 94 L CA -1.813 53.179 54.840 0.253 0.000 0.829 94 L CB 3.735 45.942 42.059 0.247 0.000 1.348 94 L HN 0.180 nan 8.230 nan 0.000 0.408 95 P HA 0.038 nan 4.420 nan 0.000 0.255 95 P C -0.001 177.469 177.300 0.283 0.000 1.248 95 P CA 0.313 63.574 63.100 0.267 0.000 0.807 95 P CB 0.341 32.124 31.700 0.137 0.000 1.150 96 T N -4.074 110.524 114.554 0.073 0.000 2.906 96 T HA 0.436 4.786 4.350 0.000 0.000 0.295 96 T C -2.399 171.822 174.700 -0.798 0.000 1.061 96 T CA -2.222 59.724 62.100 -0.256 0.000 1.000 96 T CB 2.252 71.032 68.868 -0.146 0.000 1.103 96 T HN -0.283 nan 8.240 nan 0.000 0.486 97 P HA 0.139 nan 4.420 nan 0.000 0.233 97 P C 0.213 177.382 177.300 -0.219 0.000 1.167 97 P CA 0.338 62.896 63.100 -0.903 0.000 0.770 97 P CB -0.336 30.995 31.700 -0.615 0.000 0.837 98 I N -4.160 116.275 120.570 -0.225 0.000 2.686 98 I HA 0.892 5.062 4.170 0.000 0.000 0.295 98 I C -0.453 175.529 176.117 -0.226 0.000 1.114 98 I CA -1.074 60.114 61.300 -0.186 0.000 1.038 98 I CB 2.199 40.116 38.000 -0.138 0.000 1.238 98 I HN -0.134 nan 8.210 nan 0.000 0.420 99 G N 1.929 110.548 108.800 -0.303 0.000 2.576 99 G HA2 0.693 4.653 3.960 0.000 0.000 0.290 99 G HA3 0.693 4.653 3.960 0.000 0.000 0.290 99 G C -1.157 173.525 174.900 -0.363 0.000 1.442 99 G CA -0.122 44.803 45.100 -0.291 0.000 0.792 99 G HN 0.980 nan 8.290 nan 0.000 0.491 103 G N 0.580 109.326 108.800 -0.090 0.000 2.561 103 G HA2 0.632 4.592 3.960 0.000 0.000 0.310 103 G HA3 0.632 4.592 3.960 0.000 0.000 0.310 103 G C -1.548 173.029 174.900 -0.538 0.000 1.292 103 G CA -0.504 44.340 45.100 -0.426 0.000 0.811 103 G HN 0.614 nan 8.290 nan 0.000 0.482 104 T N -0.404 113.781 114.554 -0.614 0.000 2.906 104 T HA 0.638 4.988 4.350 0.000 0.000 0.295 104 T C -1.802 172.529 174.700 -0.614 0.000 1.061 104 T CA -0.308 61.474 62.100 -0.529 0.000 1.000 104 T CB 1.791 70.444 68.868 -0.358 0.000 1.103 104 T HN 0.344 nan 8.240 nan 0.000 0.486 105 Y N 1.367 121.401 120.300 -0.443 0.000 2.364 105 Y HA 0.386 4.936 4.550 0.000 0.000 0.340 105 Y C 0.386 176.014 175.900 -0.453 0.000 0.975 105 Y CA -1.184 56.676 58.100 -0.401 0.000 1.089 105 Y CB 0.980 39.295 38.460 -0.240 0.000 1.192 105 Y HN 0.589 nan 8.280 nan 0.000 0.454 106 H N 2.801 121.860 119.070 -0.017 0.000 2.652 106 H HA 0.417 4.973 4.556 0.000 0.000 0.298 106 H C -0.442 174.746 175.328 -0.234 0.000 1.076 106 H CA -0.246 55.725 56.048 -0.130 0.000 1.360 106 H CB 0.663 30.369 29.762 -0.093 0.000 1.421 106 H HN 0.624 nan 8.280 nan 0.000 0.464 107 C N 2.593 121.680 119.300 -0.354 0.000 2.822 107 C HA 0.750 5.210 4.460 0.000 0.000 0.341 107 C C 0.112 174.793 174.990 -0.516 0.000 1.301 107 C CA -0.832 57.858 59.018 -0.547 0.000 1.706 107 C CB 1.769 28.955 27.740 -0.923 0.000 2.178 107 C HN 0.682 nan 8.230 nan 0.000 0.481 108 V N -0.648 119.100 119.914 -0.276 0.000 2.851 108 V HA 0.884 5.004 4.120 0.000 0.000 0.307 108 V C 0.009 176.154 176.094 0.085 0.000 1.129 108 V CA -0.203 62.073 62.300 -0.040 0.000 0.932 108 V CB 0.861 32.651 31.823 -0.055 0.000 1.024 108 V HN 1.203 nan 8.190 nan 0.000 0.426 109 G N 1.982 110.758 108.800 -0.040 0.000 2.580 109 G HA2 0.457 4.417 3.960 0.000 0.000 0.278 109 G HA3 0.457 4.417 3.960 0.000 0.000 0.278 109 G C 0.615 175.467 174.900 -0.081 0.000 1.212 109 G CA 0.182 45.088 45.100 -0.322 0.000 0.939 109 G HN 1.189 nan 8.290 nan 0.000 0.513 110 E N -0.434 119.853 120.200 0.146 0.000 2.267 110 E HA -0.226 4.124 4.350 0.000 0.000 0.197 110 E C 1.447 178.102 176.600 0.092 0.000 0.998 110 E CA 1.398 57.886 56.400 0.146 0.000 0.830 110 E CB -0.213 29.620 29.700 0.222 0.000 0.751 110 E HN 0.486 nan 8.360 nan 0.000 0.491 111 N N 0.676 119.414 118.700 0.064 0.000 2.515 111 N HA -0.001 4.739 4.740 0.000 0.000 0.191 111 N C 1.360 176.857 175.510 -0.022 0.000 1.182 111 N CA 0.903 53.976 53.050 0.039 0.000 0.879 111 N CB 0.244 38.772 38.487 0.069 0.000 0.984 111 N HN 0.391 nan 8.380 nan 0.000 0.453 112 G N 0.144 108.918 108.800 -0.043 0.000 2.212 112 G HA2 -0.299 3.661 3.960 0.000 0.000 0.266 112 G HA3 -0.299 3.661 3.960 0.000 0.000 0.266 112 G C 0.014 174.884 174.900 -0.050 0.000 0.978 112 G CA 0.371 45.449 45.100 -0.038 0.000 0.632 112 G HN 0.444 nan 8.290 nan 0.000 0.537 113 I N 3.662 124.183 120.570 -0.081 0.000 2.496 113 I HA 0.238 4.408 4.170 0.000 0.000 0.285 113 I C -1.308 174.809 176.117 0.001 0.000 1.080 113 I CA -1.849 59.420 61.300 -0.052 0.000 1.404 113 I CB 0.945 38.907 38.000 -0.064 0.000 1.403 113 I HN -0.001 nan 8.210 nan 0.000 0.539 114 P HA 0.284 nan 4.420 nan 0.000 0.277 114 P C -1.136 176.271 177.300 0.178 0.000 1.240 114 P CA 0.015 63.141 63.100 0.043 0.000 0.798 114 P CB 0.931 32.622 31.700 -0.015 0.000 0.979 115 F N -2.088 117.852 119.950 -0.017 0.000 2.678 115 F HA 0.551 5.078 4.527 0.000 0.000 0.308 115 F C -1.217 174.622 175.800 0.064 0.000 1.118 115 F CA -1.153 56.857 58.000 0.017 0.000 0.959 115 F CB 1.315 40.315 39.000 -0.001 0.000 1.305 115 F HN 0.155 nan 8.300 nan 0.000 0.443 116 E N 1.563 121.846 120.200 0.137 0.000 2.204 116 E HA 0.555 4.905 4.350 0.000 0.000 0.276 116 E C -1.483 175.172 176.600 0.093 0.000 0.974 116 E CA -1.309 55.108 56.400 0.027 0.000 0.815 116 E CB 2.836 32.584 29.700 0.079 0.000 1.119 116 E HN 0.601 nan 8.360 nan 0.000 0.393 117 V N 4.977 124.891 119.914 -0.001 0.000 2.349 117 V HA 0.371 4.491 4.120 0.000 0.000 0.284 117 V C -2.495 173.583 176.094 -0.026 0.000 1.014 117 V CA -2.355 59.991 62.300 0.077 0.000 0.826 117 V CB 1.464 33.375 31.823 0.146 0.000 1.009 117 V HN 0.532 nan 8.190 nan 0.000 0.431 118 P HA 0.340 nan 4.420 nan 0.000 0.274 118 P C -0.629 176.604 177.300 -0.112 0.000 1.231 118 P CA -0.148 62.893 63.100 -0.098 0.000 0.790 118 P CB 1.390 33.064 31.700 -0.042 0.000 0.951 119 I N 1.578 122.036 120.570 -0.187 0.000 2.330 119 I HA 0.327 4.497 4.170 0.000 0.000 0.289 119 I C 0.857 176.983 176.117 0.015 0.000 1.001 119 I CA -0.973 60.261 61.300 -0.110 0.000 1.193 119 I CB 1.302 39.156 38.000 -0.244 0.000 1.345 119 I HN 0.330 nan 8.210 nan 0.000 0.461 120 A N 5.369 128.229 122.820 0.066 0.000 2.511 120 A HA 0.040 4.360 4.320 0.000 0.000 0.242 120 A C 0.479 178.150 177.584 0.145 0.000 1.069 120 A CA -0.114 51.971 52.037 0.080 0.000 0.763 120 A CB 0.067 19.111 19.000 0.074 0.000 1.001 120 A HN 0.804 nan 8.150 nan 0.000 0.498 121 E N 1.675 121.905 120.200 0.050 0.000 2.383 121 E HA 0.275 4.625 4.350 0.000 0.000 0.257 121 E C -0.637 175.973 176.600 0.017 0.000 1.079 121 E CA 0.050 56.431 56.400 -0.031 0.000 0.934 121 E CB -0.092 29.561 29.700 -0.080 0.000 0.978 121 E HN 0.474 nan 8.360 nan 0.000 0.462 122 F N 3.355 123.261 119.950 -0.073 0.000 2.575 122 F HA 0.599 5.126 4.527 0.000 0.000 0.330 122 F C -0.969 174.753 175.800 -0.130 0.000 1.056 122 F CA -1.487 56.462 58.000 -0.086 0.000 0.964 122 F CB 0.538 39.490 39.000 -0.080 0.000 1.258 122 F HN 0.228 nan 8.300 nan 0.000 0.484 123 L N 0.468 121.698 121.223 0.012 0.000 2.322 123 L HA 0.855 5.195 4.340 0.000 0.000 0.269 123 L C -1.562 175.258 176.870 -0.084 0.000 1.012 123 L CA -1.171 53.577 54.840 -0.154 0.000 0.815 123 L CB 1.647 43.640 42.059 -0.110 0.000 1.295 123 L HN 0.584 nan 8.230 nan 0.000 0.438 124 L N 2.245 123.279 121.223 -0.315 0.000 2.333 124 L HA 0.961 5.301 4.340 0.000 0.000 0.280 124 L C 0.083 176.706 176.870 -0.412 0.000 1.004 124 L CA -0.005 54.522 54.840 -0.522 0.000 0.820 124 L CB 1.361 42.672 42.059 -1.248 0.000 1.247 124 L HN 1.011 nan 8.230 nan 0.000 0.416 128 R N 0.000 120.470 120.500 -0.050 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 128 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535