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_A DATA FIRST_RESID 7 DATA SEQUENCE PVKPYDLTVS VTPRYVPEQS DPSQQQYVFA YTVRITNTGS HPAQVISRHW DATA SEQUENCE IITDGEERVQ EVRGLGVVGQ QPLLAPGETF EYTSGCPLPT PIGTXRGTYH DATA SEQUENCE CVGENGIPFE VPIAEFLLAX PRT 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 0.000 177.282 177.300 -0.031 0.000 1.155 7 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 7 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 8 V N 0.014 119.908 119.914 -0.033 0.000 5.560 8 V HA -0.223 3.897 4.120 0.000 0.000 0.297 8 V C 0.353 176.409 176.094 -0.063 0.000 0.697 8 V CA 1.561 63.832 62.300 -0.048 0.000 1.103 8 V CB -1.124 30.665 31.823 -0.056 0.000 1.292 8 V HN 0.709 nan 8.190 nan 0.000 0.440 9 K N 8.505 128.868 120.400 -0.063 0.000 2.180 9 K HA 0.323 4.643 4.320 0.000 0.000 0.251 9 K C -1.127 175.398 176.600 -0.124 0.000 1.014 9 K CA -0.628 55.612 56.287 -0.079 0.000 0.913 9 K CB 0.365 32.820 32.500 -0.074 0.000 1.008 9 K HN 0.481 nan 8.250 nan 0.000 0.490 10 P HA -0.128 nan 4.420 nan 0.000 0.215 10 P C -0.430 176.556 177.300 -0.523 0.000 1.157 10 P CA 1.502 64.435 63.100 -0.278 0.000 0.856 10 P CB 0.254 31.788 31.700 -0.276 0.000 0.786 11 Y N -0.067 120.179 120.300 -0.090 0.000 2.332 11 Y HA 0.604 5.154 4.550 0.000 0.000 0.326 11 Y C -0.539 175.136 175.900 -0.374 0.000 0.978 11 Y CA -0.976 56.980 58.100 -0.240 0.000 1.205 11 Y CB 1.236 39.396 38.460 -0.499 0.000 1.131 11 Y HN -0.131 nan 8.280 nan 0.000 0.462 12 D N 3.008 123.395 120.400 -0.021 0.000 2.977 12 D HA 0.611 5.251 4.640 0.000 0.000 0.220 12 D C -1.749 174.635 176.300 0.139 0.000 1.267 12 D CA -0.272 53.734 54.000 0.009 0.000 0.884 12 D CB 1.405 42.198 40.800 -0.012 0.000 1.667 12 D HN 0.437 nan 8.370 nan 0.000 0.536 13 L N 2.618 123.964 121.223 0.205 0.000 2.410 13 L HA 0.607 4.947 4.340 0.000 0.000 0.270 13 L C -0.185 176.786 176.870 0.168 0.000 0.983 13 L CA -0.891 54.071 54.840 0.203 0.000 0.822 13 L CB 2.202 44.414 42.059 0.255 0.000 1.285 13 L HN 0.491 nan 8.230 nan 0.000 0.409 14 T N -0.066 114.569 114.554 0.135 0.000 2.823 14 T HA 0.741 5.091 4.350 0.000 0.000 0.279 14 T C -0.489 174.294 174.700 0.139 0.000 0.998 14 T CA -0.729 61.444 62.100 0.120 0.000 0.994 14 T CB 2.042 70.961 68.868 0.085 0.000 0.960 14 T HN 0.181 nan 8.240 nan 0.000 0.448 15 V N 3.235 123.238 119.914 0.148 0.000 2.495 15 V HA 0.739 4.859 4.120 0.000 0.000 0.298 15 V C 0.094 176.256 176.094 0.113 0.000 1.031 15 V CA -0.801 61.605 62.300 0.176 0.000 0.871 15 V CB 1.737 33.716 31.823 0.260 0.000 0.988 15 V HN 1.206 nan 8.190 nan 0.000 0.432 16 S N 4.220 119.972 115.700 0.086 0.000 2.502 16 S HA 0.850 5.320 4.470 0.000 0.000 0.304 16 S C -1.093 173.488 174.600 -0.033 0.000 1.097 16 S CA -0.626 57.583 58.200 0.016 0.000 1.045 16 S CB 1.853 65.058 63.200 0.009 0.000 1.019 16 S HN 0.441 nan 8.310 nan 0.000 0.481 17 V N 2.883 122.701 119.914 -0.159 0.000 2.540 17 V HA 0.580 4.700 4.120 0.000 0.000 0.302 17 V C -0.310 175.557 176.094 -0.378 0.000 1.035 17 V CA -0.559 61.559 62.300 -0.305 0.000 0.873 17 V CB 1.987 33.438 31.823 -0.620 0.000 0.992 17 V HN 1.018 nan 8.190 nan 0.000 0.428 18 T N 6.953 121.370 114.554 -0.228 0.000 2.963 18 T HA 0.399 4.749 4.350 0.000 0.000 0.343 18 T C -2.518 172.140 174.700 -0.069 0.000 1.146 18 T CA -0.944 61.068 62.100 -0.146 0.000 1.016 18 T CB 1.426 70.251 68.868 -0.071 0.000 1.046 18 T HN 0.515 nan 8.240 nan 0.000 0.496 19 P HA 0.469 nan 4.420 nan 0.000 0.276 19 P C -0.859 176.550 177.300 0.182 0.000 1.252 19 P CA -0.762 62.424 63.100 0.144 0.000 0.802 19 P CB 0.962 32.800 31.700 0.231 0.000 1.035 20 R N 0.458 121.122 120.500 0.273 0.000 2.572 20 R HA 0.293 4.633 4.340 0.000 0.000 0.273 20 R C -1.230 175.239 176.300 0.282 0.000 1.168 20 R CA -0.922 55.328 56.100 0.249 0.000 1.021 20 R CB -0.142 30.231 30.300 0.121 0.000 1.249 20 R HN 0.309 nan 8.270 nan 0.000 0.423 21 Y N 2.905 123.289 120.300 0.140 0.000 2.597 21 Y HA 0.229 4.779 4.550 0.000 0.000 0.336 21 Y C -0.558 175.257 175.900 -0.142 0.000 1.216 21 Y CA 0.291 58.263 58.100 -0.212 0.000 1.463 21 Y CB 1.019 39.332 38.460 -0.244 0.000 1.303 21 Y HN 0.407 nan 8.280 nan 0.000 0.576 22 V N 9.732 129.086 119.914 -0.933 0.000 2.284 22 V HA 0.190 4.310 4.120 0.000 0.000 0.274 22 V C -1.963 173.569 176.094 -0.937 0.000 1.023 22 V CA -1.409 60.490 62.300 -0.669 0.000 0.808 22 V CB 1.036 32.649 31.823 -0.350 0.000 1.035 22 V HN 0.735 nan 8.190 nan 0.000 0.445 23 P HA -0.099 nan 4.420 nan 0.000 0.215 23 P C 1.314 178.473 177.300 -0.235 0.000 1.157 23 P CA 0.990 63.847 63.100 -0.405 0.000 0.863 23 P CB 0.367 32.029 31.700 -0.063 0.000 0.787 24 E N -0.148 119.941 120.200 -0.185 0.000 2.284 24 E HA -0.214 4.136 4.350 0.000 0.000 0.200 24 E C 1.210 177.736 176.600 -0.123 0.000 1.008 24 E CA 1.197 57.524 56.400 -0.122 0.000 0.829 24 E CB -0.755 28.886 29.700 -0.099 0.000 0.744 24 E HN 0.581 nan 8.360 nan 0.000 0.491 25 Q N -1.110 118.587 119.800 -0.171 0.000 2.088 25 Q HA 0.399 4.739 4.340 0.000 0.000 0.270 25 Q C -0.583 175.320 176.000 -0.161 0.000 0.854 25 Q CA -0.240 55.481 55.803 -0.137 0.000 1.104 25 Q CB 0.954 29.625 28.738 -0.112 0.000 1.251 25 Q HN -0.124 nan 8.270 nan 0.000 0.436 26 S N 0.907 116.492 115.700 -0.193 0.000 2.526 26 S HA 0.461 4.931 4.470 0.000 0.000 0.293 26 S C -1.528 172.989 174.600 -0.138 0.000 1.092 26 S CA -0.587 57.504 58.200 -0.182 0.000 0.980 26 S CB 1.775 64.824 63.200 -0.251 0.000 1.048 26 S HN 0.363 nan 8.310 nan 0.000 0.483 27 D N 1.955 122.239 120.400 -0.193 0.000 2.346 27 D HA 0.372 5.012 4.640 0.000 0.000 0.255 27 D C -1.703 174.402 176.300 -0.326 0.000 1.276 27 D CA -1.922 51.967 54.000 -0.184 0.000 0.941 27 D CB 1.273 42.001 40.800 -0.121 0.000 1.199 27 D HN 0.112 nan 8.370 nan 0.000 0.537 28 P HA -0.165 nan 4.420 nan 0.000 0.222 28 P C 1.159 178.355 177.300 -0.173 0.000 1.147 28 P CA 0.746 63.531 63.100 -0.524 0.000 0.790 28 P CB 0.197 31.785 31.700 -0.186 0.000 0.780 29 S N -1.371 114.264 115.700 -0.107 0.000 2.481 29 S HA -0.057 4.413 4.470 0.000 0.000 0.231 29 S C 1.752 176.329 174.600 -0.038 0.000 0.996 29 S CA 0.603 58.778 58.200 -0.043 0.000 0.942 29 S CB -0.638 62.542 63.200 -0.033 0.000 0.768 29 S HN 0.080 nan 8.310 nan 0.000 0.520 30 Q N -0.056 119.700 119.800 -0.074 0.000 2.179 30 Q HA 0.274 4.614 4.340 0.000 0.000 0.213 30 Q C -0.452 175.525 176.000 -0.038 0.000 0.833 30 Q CA 0.014 55.789 55.803 -0.046 0.000 0.990 30 Q CB 0.539 29.246 28.738 -0.051 0.000 1.132 30 Q HN 0.526 nan 8.270 nan 0.000 0.493 31 Q N -0.098 119.670 119.800 -0.054 0.000 2.487 31 Q HA -0.206 4.134 4.340 0.000 0.000 0.279 31 Q C -0.758 175.241 176.000 -0.000 0.000 1.228 31 Q CA 0.807 56.649 55.803 0.066 0.000 0.873 31 Q CB -2.037 26.784 28.738 0.139 0.000 1.260 31 Q HN 0.361 nan 8.270 nan 0.000 0.471 32 Q N 0.293 119.942 119.800 -0.253 0.000 2.509 32 Q HA 0.377 4.717 4.340 0.000 0.000 0.236 32 Q C -1.040 174.786 176.000 -0.290 0.000 1.073 32 Q CA -0.273 55.434 55.803 -0.160 0.000 0.867 32 Q CB 0.672 29.339 28.738 -0.118 0.000 1.181 32 Q HN 0.243 nan 8.270 nan 0.000 0.526 33 Y N 0.545 120.909 120.300 0.106 0.000 2.331 33 Y HA 0.412 4.962 4.550 0.000 0.000 0.338 33 Y C -0.003 175.954 175.900 0.095 0.000 0.976 33 Y CA -0.962 57.215 58.100 0.129 0.000 1.137 33 Y CB 1.222 39.821 38.460 0.233 0.000 1.172 33 Y HN 0.166 nan 8.280 nan 0.000 0.478 34 V N 5.402 125.318 119.914 0.004 0.000 2.409 34 V HA 0.429 4.549 4.120 0.000 0.000 0.291 34 V C -0.635 175.350 176.094 -0.181 0.000 1.020 34 V CA -0.979 61.313 62.300 -0.013 0.000 0.848 34 V CB 0.581 32.352 31.823 -0.086 0.000 0.990 34 V HN 0.486 nan 8.190 nan 0.000 0.430 35 F N 2.238 122.251 119.950 0.106 0.000 2.523 35 F HA 0.860 5.387 4.527 -0.000 0.000 0.329 35 F C 0.425 176.285 175.800 0.101 0.000 1.061 35 F CA -0.842 57.228 58.000 0.118 0.000 0.967 35 F CB 1.949 41.053 39.000 0.173 0.000 1.218 35 F HN 0.510 nan 8.300 nan 0.000 0.480 36 A N 1.684 124.676 122.820 0.286 0.000 2.335 36 A HA 0.684 5.004 4.320 0.000 0.000 0.304 36 A C -1.802 175.891 177.584 0.182 0.000 1.118 36 A CA -0.607 51.518 52.037 0.147 0.000 0.757 36 A CB 0.143 19.157 19.000 0.024 0.000 1.188 36 A HN 0.668 nan 8.150 nan 0.000 0.460 37 Y N -0.173 120.144 120.300 0.027 0.000 2.387 37 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 37 Y C -0.145 175.688 175.900 -0.112 0.000 1.067 37 Y CA -1.222 56.850 58.100 -0.046 0.000 1.114 37 Y CB 1.221 39.645 38.460 -0.060 0.000 1.208 37 Y HN 0.330 nan 8.280 nan 0.000 0.458 38 T N 4.185 118.678 114.554 -0.102 0.000 2.791 38 T HA 0.494 4.844 4.350 0.000 0.000 0.288 38 T C -0.544 174.047 174.700 -0.181 0.000 0.999 38 T CA -0.644 61.332 62.100 -0.207 0.000 0.952 38 T CB 0.780 69.570 68.868 -0.130 0.000 0.938 38 T HN 0.598 nan 8.240 nan 0.000 0.444 39 V N 3.960 123.677 119.914 -0.327 0.000 2.567 39 V HA 0.557 4.677 4.120 0.000 0.000 0.289 39 V C 0.434 176.488 176.094 -0.065 0.000 1.049 39 V CA -0.806 61.398 62.300 -0.159 0.000 0.969 39 V CB 1.409 33.124 31.823 -0.179 0.000 0.995 39 V HN 0.724 nan 8.190 nan 0.000 0.471 40 R N 4.245 124.782 120.500 0.063 0.000 2.468 40 R HA 0.545 4.885 4.340 0.000 0.000 0.302 40 R C -1.435 174.962 176.300 0.162 0.000 1.041 40 R CA -0.464 55.693 56.100 0.095 0.000 0.899 40 R CB 0.924 31.249 30.300 0.042 0.000 1.167 40 R HN 0.739 nan 8.270 nan 0.000 0.483 41 I N 3.339 124.044 120.570 0.225 0.000 2.353 41 I HA 0.338 4.508 4.170 0.000 0.000 0.293 41 I C -0.219 175.997 176.117 0.164 0.000 0.992 41 I CA -0.557 60.865 61.300 0.202 0.000 1.268 41 I CB 2.129 40.233 38.000 0.173 0.000 1.387 41 I HN 0.476 nan 8.210 nan 0.000 0.478 42 T N 4.669 119.302 114.554 0.132 0.000 2.881 42 T HA 0.185 4.535 4.350 0.000 0.000 0.290 42 T C -0.323 174.440 174.700 0.104 0.000 1.000 42 T CA -0.709 61.456 62.100 0.108 0.000 0.978 42 T CB 1.361 70.280 68.868 0.085 0.000 0.997 42 T HN 0.590 nan 8.240 nan 0.000 0.443 43 N N 2.150 120.908 118.700 0.098 0.000 2.402 43 N HA 0.101 4.841 4.740 0.000 0.000 0.252 43 N C 0.872 176.426 175.510 0.073 0.000 1.118 43 N CA -0.274 52.837 53.050 0.101 0.000 0.945 43 N CB 0.472 39.021 38.487 0.102 0.000 1.147 43 N HN 0.657 nan 8.380 nan 0.000 0.495 44 T N 0.200 114.796 114.554 0.069 0.000 3.186 44 T HA 0.290 4.640 4.350 0.000 0.000 0.257 44 T C 0.742 175.450 174.700 0.014 0.000 1.029 44 T CA -0.735 61.388 62.100 0.038 0.000 0.916 44 T CB 0.449 69.341 68.868 0.040 0.000 1.041 44 T HN 0.353 nan 8.240 nan 0.000 0.562 45 G N 0.693 109.503 108.800 0.017 0.000 2.597 45 G HA2 0.479 4.439 3.960 0.000 0.000 0.317 45 G HA3 0.479 4.439 3.960 0.000 0.000 0.317 45 G C 0.753 175.607 174.900 -0.077 0.000 1.230 45 G CA -0.275 44.806 45.100 -0.032 0.000 0.996 45 G HN 0.225 nan 8.290 nan 0.000 0.490 46 S N -1.400 114.197 115.700 -0.172 0.000 2.489 46 S HA 0.100 4.570 4.470 0.000 0.000 0.228 46 S C 0.551 174.895 174.600 -0.426 0.000 0.995 46 S CA 0.476 58.494 58.200 -0.303 0.000 0.934 46 S CB -0.251 62.706 63.200 -0.406 0.000 0.771 46 S HN 0.597 nan 8.310 nan 0.000 0.522 47 H N 0.944 119.913 119.070 -0.168 0.000 2.731 47 H HA 0.607 5.163 4.556 0.000 0.000 0.368 47 H C -2.889 172.494 175.328 0.093 0.000 1.168 47 H CA -2.028 53.980 56.048 -0.066 0.000 1.181 47 H CB 0.931 30.600 29.762 -0.154 0.000 1.743 47 H HN 0.031 nan 8.280 nan 0.000 0.547 48 P HA 0.345 nan 4.420 nan 0.000 0.272 48 P C -1.230 176.257 177.300 0.311 0.000 1.240 48 P CA -0.106 63.128 63.100 0.224 0.000 0.791 48 P CB 0.777 32.573 31.700 0.160 0.000 0.978 49 A N 0.754 123.711 122.820 0.228 0.000 2.604 49 A HA 0.557 4.877 4.320 0.000 0.000 0.295 49 A C -1.601 176.021 177.584 0.064 0.000 1.067 49 A CA -0.459 51.708 52.037 0.216 0.000 0.683 49 A CB 1.404 20.653 19.000 0.415 0.000 1.281 49 A HN 0.481 nan 8.150 nan 0.000 0.407 50 Q N 1.019 120.796 119.800 -0.038 0.000 2.353 50 Q HA 0.631 4.971 4.340 0.000 0.000 0.268 50 Q C -1.513 174.367 176.000 -0.200 0.000 1.045 50 Q CA -0.664 55.072 55.803 -0.111 0.000 0.811 50 Q CB 2.033 30.713 28.738 -0.097 0.000 1.305 50 Q HN 0.629 nan 8.270 nan 0.000 0.447 51 V N 5.923 125.691 119.914 -0.244 0.000 2.455 51 V HA 0.070 4.190 4.120 0.000 0.000 0.273 51 V C 0.735 176.679 176.094 -0.250 0.000 1.045 51 V CA -0.056 62.059 62.300 -0.310 0.000 0.976 51 V CB 0.759 32.301 31.823 -0.468 0.000 0.993 51 V HN 0.810 nan 8.190 nan 0.000 0.475 52 I N 3.104 123.559 120.570 -0.191 0.000 3.098 52 I HA 0.160 4.330 4.170 0.000 0.000 0.241 52 I C 1.138 177.209 176.117 -0.077 0.000 1.081 52 I CA 0.926 62.151 61.300 -0.127 0.000 1.487 52 I CB -0.360 37.577 38.000 -0.104 0.000 1.366 52 I HN 0.721 nan 8.210 nan 0.000 0.463 53 S N 2.081 117.781 115.700 -0.000 0.000 2.709 53 S HA 0.792 5.262 4.470 0.000 0.000 0.302 53 S C -0.348 174.338 174.600 0.143 0.000 1.127 53 S CA -0.831 57.408 58.200 0.065 0.000 0.905 53 S CB 2.953 66.204 63.200 0.084 0.000 1.151 53 S HN 0.401 nan 8.310 nan 0.000 0.510 54 R N 0.300 120.878 120.500 0.130 0.000 2.621 54 R HA 0.512 4.852 4.340 0.000 0.000 0.284 54 R C -1.568 174.708 176.300 -0.040 0.000 0.998 54 R CA -0.701 55.416 56.100 0.029 0.000 0.895 54 R CB 1.286 31.628 30.300 0.069 0.000 1.195 54 R HN 0.942 nan 8.270 nan 0.000 0.450 55 H N 2.999 121.857 119.070 -0.355 0.000 2.589 55 H HA 0.327 4.883 4.556 0.000 0.000 0.335 55 H C -1.561 173.565 175.328 -0.335 0.000 1.019 55 H CA -0.807 55.114 56.048 -0.212 0.000 1.213 55 H CB 1.346 31.061 29.762 -0.077 0.000 1.472 55 H HN 0.667 nan 8.280 nan 0.000 0.508 56 W N 6.166 127.418 121.300 -0.080 0.000 2.702 56 W HA 0.478 5.138 4.660 -0.000 0.000 0.331 56 W C -0.747 175.609 176.519 -0.271 0.000 1.049 56 W CA -0.865 56.347 57.345 -0.221 0.000 1.230 56 W CB 1.756 31.175 29.460 -0.069 0.000 1.408 56 W HN 0.383 nan 8.180 nan 0.000 0.492 57 I N 6.029 126.598 120.570 -0.002 0.000 2.420 57 I HA 0.303 4.473 4.170 0.000 0.000 0.282 57 I C -0.147 175.905 176.117 -0.109 0.000 1.019 57 I CA -0.874 60.382 61.300 -0.072 0.000 1.130 57 I CB 0.631 38.550 38.000 -0.134 0.000 1.262 57 I HN 0.281 nan 8.210 nan 0.000 0.454 58 I N 3.086 123.592 120.570 -0.106 0.000 2.359 58 I HA 0.590 4.760 4.170 0.000 0.000 0.294 58 I C -0.527 175.504 176.117 -0.143 0.000 0.987 58 I CA -0.025 61.161 61.300 -0.189 0.000 1.225 58 I CB 1.732 39.616 38.000 -0.192 0.000 1.366 58 I HN 0.301 nan 8.210 nan 0.000 0.466 59 T N 4.313 118.759 114.554 -0.181 0.000 2.823 59 T HA 0.275 4.625 4.350 0.000 0.000 0.279 59 T C -0.411 174.207 174.700 -0.136 0.000 0.998 59 T CA -0.232 61.787 62.100 -0.136 0.000 0.994 59 T CB 1.483 70.270 68.868 -0.134 0.000 0.960 59 T HN 0.646 nan 8.240 nan 0.000 0.448 60 D N 1.061 121.406 120.400 -0.091 0.000 2.358 60 D HA 0.366 5.006 4.640 0.000 0.000 0.244 60 D C 1.527 177.775 176.300 -0.087 0.000 1.163 60 D CA 0.037 53.991 54.000 -0.077 0.000 0.945 60 D CB 0.841 41.617 40.800 -0.039 0.000 1.152 60 D HN 0.602 nan 8.370 nan 0.000 0.451 61 G N 0.443 109.192 108.800 -0.085 0.000 2.559 61 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 61 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 61 G C 0.734 175.597 174.900 -0.062 0.000 1.126 61 G CA 0.356 45.402 45.100 -0.089 0.000 0.778 61 G HN 0.372 nan 8.290 nan 0.000 0.543 62 E N -0.137 120.035 120.200 -0.046 0.000 2.651 62 E HA 0.166 4.516 4.350 0.000 0.000 0.208 62 E C 0.468 177.049 176.600 -0.031 0.000 0.997 62 E CA -0.258 56.123 56.400 -0.032 0.000 1.020 62 E CB 0.576 30.266 29.700 -0.018 0.000 1.052 62 E HN 0.349 nan 8.360 nan 0.000 0.465 63 E N 0.747 120.922 120.200 -0.042 0.000 3.181 63 E HA -0.214 4.136 4.350 0.000 0.000 0.293 63 E C -0.769 175.812 176.600 -0.032 0.000 0.936 63 E CA 0.458 56.833 56.400 -0.040 0.000 0.975 63 E CB -1.380 28.301 29.700 -0.032 0.000 1.496 63 E HN 0.151 nan 8.360 nan 0.000 0.429 64 R N 0.114 120.596 120.500 -0.029 0.000 2.210 64 R HA 0.394 4.734 4.340 0.000 0.000 0.338 64 R C -0.143 176.143 176.300 -0.024 0.000 1.062 64 R CA -0.325 55.764 56.100 -0.018 0.000 0.902 64 R CB 1.206 31.502 30.300 -0.008 0.000 1.050 64 R HN -0.065 nan 8.270 nan 0.000 0.461 65 V N 3.414 123.317 119.914 -0.017 0.000 2.785 65 V HA 0.214 4.334 4.120 0.000 0.000 0.300 65 V C 0.181 176.275 176.094 0.001 0.000 1.062 65 V CA -0.535 61.755 62.300 -0.017 0.000 1.029 65 V CB 1.488 33.305 31.823 -0.010 0.000 1.024 65 V HN 0.729 nan 8.190 nan 0.000 0.477 66 Q N 1.794 121.597 119.800 0.004 0.000 2.340 66 Q HA 0.574 4.914 4.340 0.000 0.000 0.276 66 Q C -1.420 174.610 176.000 0.051 0.000 1.048 66 Q CA -0.613 55.207 55.803 0.028 0.000 0.832 66 Q CB 3.080 31.831 28.738 0.022 0.000 1.373 66 Q HN 0.738 nan 8.270 nan 0.000 0.409 67 E N 0.986 121.240 120.200 0.090 0.000 2.256 67 E HA 0.664 5.014 4.350 0.000 0.000 0.267 67 E C -1.299 175.408 176.600 0.178 0.000 0.892 67 E CA -0.846 55.646 56.400 0.153 0.000 0.775 67 E CB 2.744 32.563 29.700 0.198 0.000 1.207 67 E HN 0.178 nan 8.360 nan 0.000 0.420 68 V N 2.723 122.791 119.914 0.258 0.000 2.638 68 V HA 0.500 4.620 4.120 0.000 0.000 0.306 68 V C -0.504 175.770 176.094 0.301 0.000 1.052 68 V CA -0.658 61.799 62.300 0.262 0.000 0.885 68 V CB 1.938 33.947 31.823 0.311 0.000 0.999 68 V HN 0.580 nan 8.190 nan 0.000 0.424 69 R N 1.981 122.602 120.500 0.202 0.000 2.673 69 R HA 0.831 5.171 4.340 0.000 0.000 0.281 69 R C -0.221 176.145 176.300 0.110 0.000 0.991 69 R CA -0.460 55.728 56.100 0.147 0.000 0.896 69 R CB 2.538 32.870 30.300 0.053 0.000 1.201 69 R HN 0.981 nan 8.270 nan 0.000 0.457 70 G N 1.584 110.442 108.800 0.096 0.000 2.489 70 G HA2 0.385 4.345 3.960 0.000 0.000 0.305 70 G HA3 0.385 4.345 3.960 0.000 0.000 0.305 70 G C -1.865 173.067 174.900 0.052 0.000 1.311 70 G CA -0.813 44.330 45.100 0.073 0.000 0.813 70 G HN 0.294 nan 8.290 nan 0.000 0.480 71 L N 0.798 122.039 121.223 0.030 0.000 2.325 71 L HA 0.671 5.011 4.340 0.000 0.000 0.278 71 L C 1.092 177.954 176.870 -0.014 0.000 1.023 71 L CA 0.194 55.035 54.840 0.002 0.000 0.811 71 L CB 1.259 43.309 42.059 -0.015 0.000 1.249 71 L HN 1.541 nan 8.230 nan 0.000 0.431 72 G N 1.871 110.641 108.800 -0.050 0.000 2.894 72 G HA2 -0.097 3.863 3.960 0.000 0.000 0.247 72 G HA3 -0.097 3.863 3.960 0.000 0.000 0.247 72 G C -0.700 174.134 174.900 -0.111 0.000 1.442 72 G CA -0.328 44.706 45.100 -0.109 0.000 0.897 72 G HN 0.953 nan 8.290 nan 0.000 0.550 73 V N -3.508 116.272 119.914 -0.224 0.000 2.407 73 V HA 0.674 4.794 4.120 0.000 0.000 0.291 73 V C 1.027 176.957 176.094 -0.273 0.000 1.018 73 V CA -0.001 62.119 62.300 -0.300 0.000 0.842 73 V CB 1.035 32.600 31.823 -0.430 0.000 0.996 73 V HN 2.487 nan 8.190 nan 0.000 0.426 74 V N 3.278 123.047 119.914 -0.242 0.000 5.658 74 V HA -0.165 3.955 4.120 0.000 0.000 0.312 74 V C 1.712 177.790 176.094 -0.027 0.000 0.480 74 V CA 1.326 63.558 62.300 -0.113 0.000 0.684 74 V CB -1.824 29.958 31.823 -0.069 0.000 0.426 74 V HN 2.578 nan 8.190 nan 0.000 1.241 75 G N -0.642 108.138 108.800 -0.034 0.000 2.283 75 G HA2 -0.226 3.734 3.960 0.000 0.000 0.280 75 G HA3 -0.226 3.734 3.960 0.000 0.000 0.280 75 G C -0.202 174.683 174.900 -0.024 0.000 1.029 75 G CA 1.335 46.424 45.100 -0.018 0.000 0.840 75 G HN 1.259 nan 8.290 nan 0.000 0.505 76 Q N -1.388 118.377 119.800 -0.059 0.000 2.462 76 Q HA 0.648 4.988 4.340 0.000 0.000 0.285 76 Q C -0.750 175.143 176.000 -0.178 0.000 1.035 76 Q CA -0.601 55.158 55.803 -0.074 0.000 0.799 76 Q CB 1.305 30.046 28.738 0.004 0.000 1.452 76 Q HN 0.333 nan 8.270 nan 0.000 0.404 77 Q N 2.521 122.218 119.800 -0.172 0.000 2.932 77 Q HA 0.355 4.695 4.340 0.000 0.000 0.248 77 Q C -2.385 173.488 176.000 -0.211 0.000 0.982 77 Q CA -1.780 53.891 55.803 -0.219 0.000 0.730 77 Q CB 1.629 30.279 28.738 -0.147 0.000 1.249 77 Q HN 0.399 nan 8.270 nan 0.000 0.476 78 P HA -0.029 nan 4.420 nan 0.000 0.268 78 P C -0.643 176.572 177.300 -0.141 0.000 1.204 78 P CA -0.194 62.778 63.100 -0.213 0.000 0.768 78 P CB 1.120 32.618 31.700 -0.337 0.000 0.842 79 L N 5.651 126.841 121.223 -0.056 0.000 2.287 79 L HA 0.307 4.647 4.340 0.000 0.000 0.280 79 L C -0.594 176.288 176.870 0.020 0.000 1.055 79 L CA -0.683 54.146 54.840 -0.019 0.000 0.863 79 L CB -0.358 41.699 42.059 -0.003 0.000 1.245 79 L HN 0.321 nan 8.230 nan 0.000 0.432 80 L N 4.725 125.965 121.223 0.029 0.000 2.319 80 L HA 0.402 4.742 4.340 0.000 0.000 0.280 80 L C 0.945 177.864 176.870 0.082 0.000 1.099 80 L CA -0.307 54.571 54.840 0.063 0.000 0.828 80 L CB 1.157 43.258 42.059 0.070 0.000 1.150 80 L HN 0.649 nan 8.230 nan 0.000 0.442 81 A N 6.506 129.370 122.820 0.074 0.000 2.366 81 A HA 0.435 4.755 4.320 0.000 0.000 0.249 81 A C -2.169 175.454 177.584 0.065 0.000 1.084 81 A CA -1.193 50.885 52.037 0.068 0.000 0.794 81 A CB -0.350 18.681 19.000 0.052 0.000 1.034 81 A HN 0.518 nan 8.150 nan 0.000 0.491 82 P HA 0.177 nan 4.420 nan 0.000 0.263 82 P C 0.858 178.175 177.300 0.028 0.000 1.195 82 P CA 1.550 64.670 63.100 0.034 0.000 0.762 82 P CB 0.775 32.470 31.700 -0.008 0.000 0.799 83 G N 2.899 111.721 108.800 0.036 0.000 2.308 83 G HA2 -0.193 3.767 3.960 0.000 0.000 0.221 83 G HA3 -0.193 3.767 3.960 0.000 0.000 0.221 83 G C 0.117 175.044 174.900 0.045 0.000 1.032 83 G CA 0.252 45.372 45.100 0.033 0.000 0.623 83 G HN 0.718 nan 8.290 nan 0.000 0.506 84 E N 1.078 121.311 120.200 0.056 0.000 2.371 84 E HA 0.586 4.936 4.350 0.000 0.000 0.257 84 E C 0.254 176.908 176.600 0.090 0.000 1.134 84 E CA 0.094 56.534 56.400 0.067 0.000 0.919 84 E CB 0.906 30.648 29.700 0.071 0.000 1.025 84 E HN 0.590 nan 8.360 nan 0.000 0.438 85 T N -1.113 113.502 114.554 0.100 0.000 2.916 85 T HA 0.598 4.948 4.350 0.000 0.000 0.292 85 T C -1.121 173.697 174.700 0.197 0.000 1.064 85 T CA -0.922 61.257 62.100 0.133 0.000 1.011 85 T CB 1.098 70.020 68.868 0.090 0.000 1.152 85 T HN 0.496 nan 8.240 nan 0.000 0.510 86 F N 1.543 121.527 119.950 0.056 0.000 2.585 86 F HA 0.562 5.089 4.527 -0.000 0.000 0.319 86 F C -1.034 174.838 175.800 0.120 0.000 1.165 86 F CA -0.678 57.366 58.000 0.074 0.000 0.949 86 F CB 1.557 40.592 39.000 0.057 0.000 1.218 86 F HN 0.955 nan 8.300 nan 0.000 0.453 87 E N 5.744 125.825 120.200 -0.199 0.000 2.314 87 E HA 0.600 4.950 4.350 0.000 0.000 0.272 87 E C -1.976 174.575 176.600 -0.082 0.000 0.884 87 E CA -0.812 55.566 56.400 -0.038 0.000 0.753 87 E CB 2.716 32.393 29.700 -0.037 0.000 1.213 87 E HN 0.624 nan 8.360 nan 0.000 0.432 88 Y N -1.049 119.206 120.300 -0.075 0.000 2.655 88 Y HA 0.761 5.311 4.550 0.000 0.000 0.336 88 Y C -1.137 174.729 175.900 -0.057 0.000 1.154 88 Y CA -0.888 57.168 58.100 -0.074 0.000 1.055 88 Y CB 1.891 40.357 38.460 0.009 0.000 1.295 88 Y HN 0.610 nan 8.280 nan 0.000 0.465 89 T N -0.363 114.155 114.554 -0.060 0.000 2.881 89 T HA 0.649 4.999 4.350 0.000 0.000 0.290 89 T C -1.056 173.538 174.700 -0.178 0.000 1.000 89 T CA -0.368 61.568 62.100 -0.273 0.000 0.978 89 T CB 1.459 70.215 68.868 -0.188 0.000 0.997 89 T HN 1.062 nan 8.240 nan 0.000 0.443 90 S N 1.993 117.377 115.700 -0.527 0.000 2.677 90 S HA 0.890 5.360 4.470 0.000 0.000 0.304 90 S C 0.438 174.823 174.600 -0.359 0.000 1.108 90 S CA -0.263 57.740 58.200 -0.330 0.000 0.944 90 S CB 1.232 64.347 63.200 -0.143 0.000 1.127 90 S HN 1.289 nan 8.310 nan 0.000 0.511 91 G N -0.353 108.438 108.800 -0.014 0.000 2.462 91 G HA2 0.557 4.517 3.960 0.000 0.000 0.319 91 G HA3 0.557 4.517 3.960 0.000 0.000 0.319 91 G C -1.068 173.994 174.900 0.269 0.000 1.171 91 G CA -0.516 44.655 45.100 0.119 0.000 0.920 91 G HN 0.938 nan 8.290 nan 0.000 0.499 92 C N 2.890 122.352 119.300 0.271 0.000 2.781 92 C HA 0.593 5.053 4.460 0.000 0.000 0.348 92 C C -2.592 172.546 174.990 0.247 0.000 1.051 92 C CA -1.584 57.562 59.018 0.213 0.000 1.347 92 C CB 1.000 28.816 27.740 0.127 0.000 1.846 92 C HN 0.586 nan 8.230 nan 0.000 0.473 93 P HA 0.582 nan 4.420 nan 0.000 0.282 93 P C -1.253 176.169 177.300 0.204 0.000 1.249 93 P CA -0.135 63.086 63.100 0.201 0.000 0.806 93 P CB 1.420 33.198 31.700 0.130 0.000 0.984 94 L N 3.369 124.763 121.223 0.285 0.000 2.505 94 L HA 0.330 4.670 4.340 0.000 0.000 0.259 94 L C -2.079 174.990 176.870 0.332 0.000 0.952 94 L CA -1.926 53.064 54.840 0.249 0.000 0.840 94 L CB 3.039 45.237 42.059 0.232 0.000 1.358 94 L HN 0.092 nan 8.230 nan 0.000 0.409 95 P HA 0.010 nan 4.420 nan 0.000 0.235 95 P C 0.181 177.666 177.300 0.307 0.000 1.177 95 P CA 0.448 63.715 63.100 0.277 0.000 0.785 95 P CB 0.209 31.995 31.700 0.144 0.000 0.885 96 T N -4.200 110.398 114.554 0.073 0.000 2.895 96 T HA 0.384 4.734 4.350 0.000 0.000 0.283 96 T C -2.060 172.235 174.700 -0.674 0.000 1.014 96 T CA -2.468 59.498 62.100 -0.224 0.000 1.037 96 T CB 1.884 70.674 68.868 -0.130 0.000 1.006 96 T HN -0.177 nan 8.240 nan 0.000 0.468 97 P HA 0.120 nan 4.420 nan 0.000 0.230 97 P C 0.501 177.674 177.300 -0.212 0.000 1.158 97 P CA 0.442 62.983 63.100 -0.931 0.000 0.769 97 P CB -0.206 31.100 31.700 -0.657 0.000 0.807 98 I N -4.871 115.579 120.570 -0.201 0.000 2.969 98 I HA 0.901 5.071 4.170 0.000 0.000 0.307 98 I C -0.574 175.417 176.117 -0.210 0.000 1.149 98 I CA -1.135 60.070 61.300 -0.158 0.000 1.008 98 I CB 2.345 40.268 38.000 -0.128 0.000 1.232 98 I HN -0.118 nan 8.210 nan 0.000 0.435 99 G N 1.183 109.819 108.800 -0.274 0.000 2.441 99 G HA2 0.569 4.529 3.960 0.000 0.000 0.294 99 G HA3 0.569 4.529 3.960 0.000 0.000 0.294 99 G C -1.158 173.542 174.900 -0.334 0.000 1.393 99 G CA -0.028 44.904 45.100 -0.280 0.000 0.796 99 G HN 1.015 nan 8.290 nan 0.000 0.494 103 G N 0.541 109.347 108.800 0.010 0.000 2.753 103 G HA2 0.749 4.709 3.960 0.000 0.000 0.303 103 G HA3 0.749 4.709 3.960 0.000 0.000 0.303 103 G C -1.475 173.161 174.900 -0.442 0.000 1.242 103 G CA -0.589 44.321 45.100 -0.316 0.000 0.810 103 G HN 0.594 nan 8.290 nan 0.000 0.515 104 T N -0.368 113.809 114.554 -0.628 0.000 2.982 104 T HA 0.540 4.890 4.350 0.000 0.000 0.321 104 T C -1.955 172.366 174.700 -0.632 0.000 1.229 104 T CA -0.290 61.492 62.100 -0.529 0.000 1.044 104 T CB 1.649 70.301 68.868 -0.360 0.000 1.184 104 T HN 0.348 nan 8.240 nan 0.000 0.477 105 Y N 1.813 121.855 120.300 -0.429 0.000 2.377 105 Y HA 0.446 4.996 4.550 -0.000 0.000 0.339 105 Y C 0.577 176.198 175.900 -0.466 0.000 1.011 105 Y CA -0.986 56.893 58.100 -0.368 0.000 1.093 105 Y CB 1.056 39.385 38.460 -0.217 0.000 1.201 105 Y HN 0.577 nan 8.280 nan 0.000 0.455 106 H N 2.659 121.731 119.070 0.003 0.000 2.519 106 H HA 0.488 5.044 4.556 0.000 0.000 0.316 106 H C -0.561 174.630 175.328 -0.228 0.000 1.065 106 H CA -0.293 55.690 56.048 -0.109 0.000 1.264 106 H CB 1.061 30.769 29.762 -0.091 0.000 1.413 106 H HN 0.659 nan 8.280 nan 0.000 0.465 107 C N 2.079 121.164 119.300 -0.358 0.000 3.119 107 C HA 0.761 5.221 4.460 0.000 0.000 0.359 107 C C 0.013 174.583 174.990 -0.700 0.000 1.486 107 C CA -0.825 57.835 59.018 -0.598 0.000 1.556 107 C CB 1.777 28.981 27.740 -0.894 0.000 2.063 107 C HN 0.694 nan 8.230 nan 0.000 0.454 108 V N -0.968 118.581 119.914 -0.608 0.000 2.817 108 V HA 0.832 4.952 4.120 0.000 0.000 0.303 108 V C -0.107 175.885 176.094 -0.170 0.000 1.151 108 V CA -0.099 61.991 62.300 -0.350 0.000 0.929 108 V CB 0.714 32.417 31.823 -0.200 0.000 1.030 108 V HN 1.273 nan 8.190 nan 0.000 0.427 109 G N 2.352 111.060 108.800 -0.153 0.000 2.634 109 G HA2 0.439 4.399 3.960 0.000 0.000 0.255 109 G HA3 0.439 4.399 3.960 0.000 0.000 0.255 109 G C 0.607 175.415 174.900 -0.153 0.000 1.205 109 G CA 0.216 45.101 45.100 -0.357 0.000 0.884 109 G HN 1.216 nan 8.290 nan 0.000 0.549 110 E N -0.483 119.757 120.200 0.066 0.000 2.265 110 E HA -0.190 4.160 4.350 0.000 0.000 0.196 110 E C 1.318 177.924 176.600 0.010 0.000 0.996 110 E CA 1.191 57.636 56.400 0.075 0.000 0.832 110 E CB -0.208 29.587 29.700 0.159 0.000 0.756 110 E HN 0.482 nan 8.360 nan 0.000 0.491 111 N N 0.716 119.397 118.700 -0.033 0.000 2.421 111 N HA 0.036 4.776 4.740 0.000 0.000 0.201 111 N C 1.218 176.681 175.510 -0.078 0.000 1.198 111 N CA 0.670 53.696 53.050 -0.040 0.000 0.838 111 N CB 0.254 38.736 38.487 -0.009 0.000 1.011 111 N HN 0.365 nan 8.380 nan 0.000 0.463 112 G N -0.164 108.580 108.800 -0.092 0.000 2.257 112 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 112 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 112 G C -0.017 174.825 174.900 -0.096 0.000 0.984 112 G CA 0.466 45.516 45.100 -0.083 0.000 0.626 112 G HN 0.388 nan 8.290 nan 0.000 0.540 113 I N 3.198 123.692 120.570 -0.127 0.000 2.517 113 I HA 0.253 4.423 4.170 0.000 0.000 0.285 113 I C -1.291 174.798 176.117 -0.047 0.000 1.106 113 I CA -2.704 58.546 61.300 -0.085 0.000 1.402 113 I CB 0.078 38.028 38.000 -0.083 0.000 1.399 113 I HN 0.038 nan 8.210 nan 0.000 0.535 114 P HA 0.464 nan 4.420 nan 0.000 0.276 114 P C -1.042 176.330 177.300 0.121 0.000 1.244 114 P CA -0.028 63.048 63.100 -0.039 0.000 0.801 114 P CB 1.290 32.959 31.700 -0.052 0.000 1.006 115 F N -2.525 117.414 119.950 -0.018 0.000 2.741 115 F HA 0.575 5.102 4.527 0.000 0.000 0.311 115 F C -1.509 174.316 175.800 0.041 0.000 1.149 115 F CA -1.155 56.852 58.000 0.012 0.000 0.930 115 F CB 1.107 40.107 39.000 0.000 0.000 1.312 115 F HN 0.179 nan 8.300 nan 0.000 0.450 116 E N 1.463 121.831 120.200 0.280 0.000 2.183 116 E HA 0.584 4.934 4.350 0.000 0.000 0.271 116 E C -1.224 175.496 176.600 0.200 0.000 0.919 116 E CA -1.429 55.037 56.400 0.110 0.000 0.781 116 E CB 2.900 32.627 29.700 0.043 0.000 1.140 116 E HN 0.672 nan 8.360 nan 0.000 0.402 117 V N 0.832 120.817 119.914 0.118 0.000 2.275 117 V HA 0.412 4.532 4.120 0.000 0.000 0.272 117 V C -2.281 173.835 176.094 0.037 0.000 1.028 117 V CA -2.419 59.977 62.300 0.160 0.000 0.810 117 V CB 0.179 32.146 31.823 0.240 0.000 1.043 117 V HN 0.516 nan 8.190 nan 0.000 0.453 118 P HA 0.341 nan 4.420 nan 0.000 0.269 118 P C -0.472 176.802 177.300 -0.043 0.000 1.215 118 P CA -0.010 63.060 63.100 -0.050 0.000 0.780 118 P CB 1.427 33.120 31.700 -0.012 0.000 0.898 119 I N 1.407 121.922 120.570 -0.092 0.000 2.405 119 I HA 0.310 4.480 4.170 0.000 0.000 0.280 119 I C 0.804 176.967 176.117 0.076 0.000 1.027 119 I CA -1.056 60.238 61.300 -0.010 0.000 1.161 119 I CB 1.205 39.154 38.000 -0.086 0.000 1.300 119 I HN 0.327 nan 8.210 nan 0.000 0.463 120 A N 5.303 128.182 122.820 0.099 0.000 2.565 120 A HA -0.027 4.293 4.320 0.000 0.000 0.237 120 A C 0.564 178.248 177.584 0.166 0.000 1.053 120 A CA 0.096 52.195 52.037 0.103 0.000 0.755 120 A CB 0.061 19.116 19.000 0.091 0.000 0.980 120 A HN 0.814 nan 8.150 nan 0.000 0.506 121 E N 1.618 121.856 120.200 0.065 0.000 2.415 121 E HA 0.309 4.659 4.350 0.000 0.000 0.260 121 E C -0.617 176.006 176.600 0.039 0.000 1.016 121 E CA 0.026 56.411 56.400 -0.024 0.000 0.924 121 E CB 0.038 29.690 29.700 -0.080 0.000 0.961 121 E HN 0.488 nan 8.360 nan 0.000 0.459 122 F N 3.169 123.074 119.950 -0.075 0.000 2.618 122 F HA 0.597 5.124 4.527 0.000 0.000 0.332 122 F C -1.044 174.682 175.800 -0.123 0.000 1.061 122 F CA -1.496 56.456 58.000 -0.081 0.000 0.974 122 F CB 0.509 39.466 39.000 -0.071 0.000 1.310 122 F HN 0.263 nan 8.300 nan 0.000 0.491 123 L N 0.477 121.729 121.223 0.048 0.000 2.322 123 L HA 0.855 5.195 4.340 0.000 0.000 0.269 123 L C -1.487 175.350 176.870 -0.055 0.000 1.012 123 L CA -1.102 53.675 54.840 -0.106 0.000 0.815 123 L CB 1.940 43.950 42.059 -0.081 0.000 1.295 123 L HN 0.716 nan 8.230 nan 0.000 0.438 124 L N 2.142 123.211 121.223 -0.257 0.000 2.356 124 L HA 0.992 5.332 4.340 0.000 0.000 0.277 124 L C -0.111 176.588 176.870 -0.285 0.000 0.996 124 L CA -0.389 54.198 54.840 -0.422 0.000 0.822 124 L CB 1.496 42.876 42.059 -1.131 0.000 1.256 124 L HN 1.009 nan 8.230 nan 0.000 0.413 128 R N 0.370 120.881 120.500 0.018 0.000 3.332 128 R HA -0.001 4.339 4.340 0.000 0.000 0.029 128 R C -0.107 176.198 176.300 0.009 0.000 0.820 128 R CA 0.967 57.071 56.100 0.007 0.000 3.069 128 R CB -0.860 29.435 30.300 -0.008 0.000 0.905 128 R HN 0.536 nan 8.270 nan 0.000 0.535 129 T N 0.000 114.556 114.554 0.004 0.000 3.816 129 T HA 0.000 4.350 4.350 0.000 0.000 0.228 129 T CA 0.000 62.102 62.100 0.003 0.000 1.349 129 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 129 T HN 0.000 nan 8.240 nan 0.000 0.658