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 2qow_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.078 176.300 -0.370 0.000 0.893 12 R CA 0.000 55.931 56.100 -0.283 0.000 0.921 12 R CB 0.000 30.212 30.300 -0.147 0.000 0.687 13 K N 0.884 120.906 120.400 -0.631 0.000 2.399 13 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 13 K C -0.487 175.969 176.600 -0.240 0.000 1.103 13 K CA -0.154 55.898 56.287 -0.391 0.000 0.986 13 K CB 0.615 32.866 32.500 -0.415 0.000 0.952 13 K HN 0.036 nan 8.250 nan 0.000 0.541 14 Q N 0.093 119.754 119.800 -0.231 0.000 3.050 14 Q HA -0.130 4.210 4.340 -0.000 0.000 0.074 14 Q C 0.128 176.112 176.000 -0.027 0.000 1.613 14 Q CA 0.500 56.259 55.803 -0.072 0.000 0.348 14 Q CB -0.909 27.798 28.738 -0.051 0.000 0.599 14 Q HN 0.182 nan 8.270 nan 0.000 0.321 15 V N -0.460 119.475 119.914 0.035 0.000 3.221 15 V HA -0.012 4.108 4.120 -0.000 0.000 0.254 15 V C 1.311 177.434 176.094 0.049 0.000 1.586 15 V CA 0.729 63.056 62.300 0.046 0.000 1.074 15 V CB 0.635 32.506 31.823 0.081 0.000 0.912 15 V HN 0.834 nan 8.190 nan 0.000 0.426 16 S N 0.837 116.579 115.700 0.070 0.000 2.242 16 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 16 S C 0.263 174.895 174.600 0.054 0.000 1.183 16 S CA 2.209 60.451 58.200 0.070 0.000 1.639 16 S CB -0.950 62.279 63.200 0.049 0.000 2.135 16 S HN 0.965 nan 8.310 nan 0.000 0.602 17 D N -0.697 119.720 120.400 0.028 0.000 2.592 17 D HA 0.778 5.418 4.640 -0.000 0.000 0.263 17 D C 0.070 176.356 176.300 -0.024 0.000 1.132 17 D CA 0.023 54.016 54.000 -0.012 0.000 0.996 17 D CB 1.129 41.922 40.800 -0.012 0.000 1.442 17 D HN 0.704 nan 8.370 nan 0.000 0.486 18 G N -1.578 107.183 108.800 -0.065 0.000 2.320 18 G HA2 0.505 4.465 3.960 -0.000 0.000 0.297 18 G HA3 0.505 4.465 3.960 -0.000 0.000 0.297 18 G C -1.300 173.526 174.900 -0.123 0.000 1.344 18 G CA -0.441 44.620 45.100 -0.065 0.000 0.851 18 G HN 1.105 nan 8.290 nan 0.000 0.567 19 V N -2.010 117.822 119.914 -0.136 0.000 2.567 19 V HA 0.804 4.924 4.120 -0.000 0.000 0.289 19 V C 0.787 176.723 176.094 -0.265 0.000 1.049 19 V CA -0.013 62.133 62.300 -0.256 0.000 0.969 19 V CB 1.315 32.889 31.823 -0.415 0.000 0.995 19 V HN 2.109 nan 8.190 nan 0.000 0.471 20 A N 3.544 126.201 122.820 -0.272 0.000 3.249 20 A HA 0.370 4.690 4.320 -0.000 0.000 0.297 20 A C 0.371 177.888 177.584 -0.112 0.000 1.302 20 A CA -0.556 51.380 52.037 -0.167 0.000 1.074 20 A CB -0.926 17.977 19.000 -0.161 0.000 1.132 20 A HN 0.953 nan 8.150 nan 0.000 0.575 21 H N 0.571 119.638 119.070 -0.004 0.000 3.115 21 H HA 0.048 4.604 4.556 -0.000 0.000 0.324 21 H C -0.317 175.028 175.328 0.030 0.000 1.007 21 H CA 1.337 57.391 56.048 0.011 0.000 1.385 21 H CB 0.539 30.306 29.762 0.008 0.000 1.351 21 H HN 0.445 nan 8.280 nan 0.000 0.592 22 I N 3.151 123.817 120.570 0.160 0.000 2.534 22 I HA 0.021 4.191 4.170 -0.000 0.000 0.288 22 I C -0.242 175.959 176.117 0.140 0.000 1.077 22 I CA -0.559 60.814 61.300 0.121 0.000 1.051 22 I CB 1.726 39.766 38.000 0.067 0.000 1.234 22 I HN 0.513 nan 8.210 nan 0.000 0.425 23 H N 6.102 125.183 119.070 0.019 0.000 2.685 23 H HA 0.595 5.151 4.556 -0.000 0.000 0.286 23 H C -0.341 174.979 175.328 -0.013 0.000 1.102 23 H CA -0.510 55.533 56.048 -0.007 0.000 1.254 23 H CB 1.199 30.945 29.762 -0.026 0.000 1.397 23 H HN 0.632 nan 8.280 nan 0.000 0.473 24 A N 4.781 127.440 122.820 -0.268 0.000 3.016 24 A HA 0.358 4.678 4.320 -0.000 0.000 0.303 24 A C 0.319 177.664 177.584 -0.398 0.000 1.507 24 A CA -0.244 51.640 52.037 -0.256 0.000 1.196 24 A CB -0.783 18.118 19.000 -0.165 0.000 1.169 24 A HN 0.744 nan 8.150 nan 0.000 0.544 25 S N 0.309 115.743 115.700 -0.443 0.000 2.614 25 S HA 0.439 4.909 4.470 -0.000 0.000 0.265 25 S C 0.529 175.040 174.600 -0.148 0.000 1.303 25 S CA -0.237 57.769 58.200 -0.324 0.000 1.000 25 S CB 0.177 63.262 63.200 -0.193 0.000 0.935 25 S HN 0.368 nan 8.310 nan 0.000 0.551 26 F N 1.074 120.981 119.950 -0.071 0.000 2.546 26 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 26 F C 1.794 177.583 175.800 -0.018 0.000 1.120 26 F CA 0.691 58.669 58.000 -0.036 0.000 1.456 26 F CB -0.259 38.727 39.000 -0.024 0.000 1.088 26 F HN 0.581 nan 8.300 nan 0.000 0.572 27 N N -0.845 117.954 118.700 0.165 0.000 2.160 27 N HA 0.103 4.843 4.740 -0.000 0.000 0.226 27 N C -0.425 175.134 175.510 0.082 0.000 1.256 27 N CA 0.148 53.266 53.050 0.112 0.000 0.890 27 N CB 0.633 39.175 38.487 0.092 0.000 1.116 27 N HN 0.300 nan 8.380 nan 0.000 0.517 28 N N -1.026 117.709 118.700 0.060 0.000 3.373 28 N HA 0.236 4.976 4.740 -0.000 0.000 0.275 28 N C -1.879 173.648 175.510 0.028 0.000 1.489 28 N CA -0.213 52.873 53.050 0.061 0.000 0.872 28 N CB 1.350 39.879 38.487 0.070 0.000 1.555 28 N HN -0.245 nan 8.380 nan 0.000 0.500 29 T N 0.893 115.481 114.554 0.056 0.000 3.047 29 T HA 0.505 4.855 4.350 -0.000 0.000 0.340 29 T C -1.505 173.245 174.700 0.083 0.000 1.421 29 T CA -0.491 61.637 62.100 0.047 0.000 1.090 29 T CB 1.176 70.073 68.868 0.047 0.000 1.292 29 T HN 0.512 nan 8.240 nan 0.000 0.480 30 I N -0.722 119.909 120.570 0.101 0.000 2.534 30 I HA 0.793 4.963 4.170 -0.000 0.000 0.288 30 I C -0.992 175.201 176.117 0.127 0.000 1.077 30 I CA -1.146 60.219 61.300 0.109 0.000 1.051 30 I CB 1.948 39.977 38.000 0.049 0.000 1.234 30 I HN 0.345 nan 8.210 nan 0.000 0.425 31 V N 4.404 124.409 119.914 0.152 0.000 2.304 31 V HA 0.430 4.550 4.120 -0.000 0.000 0.269 31 V C 0.205 176.415 176.094 0.194 0.000 1.036 31 V CA -0.153 62.234 62.300 0.145 0.000 0.840 31 V CB 0.754 32.649 31.823 0.120 0.000 1.036 31 V HN 0.868 nan 8.190 nan 0.000 0.466 32 T N 6.673 121.337 114.554 0.183 0.000 2.753 32 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 32 T C -0.051 174.739 174.700 0.150 0.000 0.981 32 T CA -0.214 62.018 62.100 0.219 0.000 0.956 32 T CB 0.443 69.419 68.868 0.181 0.000 0.936 32 T HN 0.279 nan 8.240 nan 0.000 0.463 33 I N 3.917 124.549 120.570 0.102 0.000 2.315 33 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 33 I C 0.740 176.876 176.117 0.031 0.000 1.006 33 I CA -0.231 61.079 61.300 0.017 0.000 1.265 33 I CB 0.973 38.953 38.000 -0.034 0.000 1.387 33 I HN 0.568 nan 8.210 nan 0.000 0.475 34 T N 4.554 119.127 114.554 0.032 0.000 2.868 34 T HA 0.283 4.633 4.350 -0.000 0.000 0.306 34 T C -0.658 174.063 174.700 0.035 0.000 1.224 34 T CA -0.794 61.343 62.100 0.061 0.000 1.012 34 T CB 1.850 70.799 68.868 0.134 0.000 1.221 34 T HN 0.697 nan 8.240 nan 0.000 0.499 35 D N 2.143 122.577 120.400 0.057 0.000 2.361 35 D HA 0.124 4.764 4.640 -0.000 0.000 0.239 35 D C 1.160 177.479 176.300 0.032 0.000 1.200 35 D CA -0.324 53.702 54.000 0.044 0.000 0.915 35 D CB 0.770 41.609 40.800 0.066 0.000 1.170 35 D HN 0.666 nan 8.370 nan 0.000 0.444 36 R N -0.333 120.176 120.500 0.014 0.000 2.139 36 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 36 R C 2.294 178.615 176.300 0.036 0.000 1.145 36 R CA 1.579 57.685 56.100 0.011 0.000 0.976 36 R CB -0.103 30.198 30.300 0.002 0.000 0.866 36 R HN 0.519 nan 8.270 nan 0.000 0.449 37 Q N -1.153 118.671 119.800 0.041 0.000 2.124 37 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 37 Q C 1.410 177.446 176.000 0.060 0.000 0.977 37 Q CA 1.707 57.536 55.803 0.043 0.000 0.850 37 Q CB 0.140 28.901 28.738 0.038 0.000 0.901 37 Q HN 0.623 nan 8.270 nan 0.000 0.429 38 G N 0.766 109.614 108.800 0.080 0.000 2.155 38 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.130 38 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.130 38 G C -0.414 174.532 174.900 0.076 0.000 1.027 38 G CA -0.426 44.734 45.100 0.101 0.000 0.705 38 G HN 0.200 nan 8.290 nan 0.000 0.496 39 N N 1.481 120.226 118.700 0.075 0.000 2.411 39 N HA 0.518 5.258 4.740 -0.000 0.000 0.259 39 N C 0.678 176.241 175.510 0.087 0.000 1.103 39 N CA 0.592 53.687 53.050 0.075 0.000 0.954 39 N CB 1.553 40.087 38.487 0.079 0.000 1.085 39 N HN 0.708 nan 8.380 nan 0.000 0.485 40 A N 2.600 125.471 122.820 0.085 0.000 2.567 40 A HA 0.079 4.399 4.320 -0.000 0.000 0.240 40 A C 1.076 178.696 177.584 0.059 0.000 1.053 40 A CA 0.240 52.337 52.037 0.100 0.000 0.755 40 A CB -0.018 19.062 19.000 0.134 0.000 0.978 40 A HN 0.804 nan 8.150 nan 0.000 0.507 41 L N 2.089 123.311 121.223 -0.002 0.000 2.600 41 L HA 0.461 4.801 4.340 -0.000 0.000 0.213 41 L C 1.120 177.820 176.870 -0.283 0.000 1.045 41 L CA 0.596 55.317 54.840 -0.199 0.000 0.863 41 L CB 0.151 42.082 42.059 -0.213 0.000 1.189 41 L HN 0.853 nan 8.230 nan 0.000 0.484 42 G N -0.694 108.020 108.800 -0.144 0.000 2.596 42 G HA2 0.427 4.387 3.960 -0.000 0.000 0.296 42 G HA3 0.427 4.387 3.960 -0.000 0.000 0.296 42 G C -2.362 172.508 174.900 -0.050 0.000 1.513 42 G CA -0.563 44.401 45.100 -0.226 0.000 0.851 42 G HN 0.093 nan 8.290 nan 0.000 0.548 43 W N -0.043 121.231 121.300 -0.043 0.000 3.075 43 W HA 0.846 5.506 4.660 -0.000 0.000 0.334 43 W C -0.791 175.716 176.519 -0.020 0.000 1.243 43 W CA -1.220 56.112 57.345 -0.021 0.000 1.170 43 W CB 1.536 30.987 29.460 -0.015 0.000 1.452 43 W HN 1.335 nan 8.180 nan 0.000 0.572 44 A N 1.144 124.241 122.820 0.460 0.000 2.498 44 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 44 A C -1.328 176.460 177.584 0.340 0.000 1.075 44 A CA -0.640 51.592 52.037 0.325 0.000 0.714 44 A CB 1.974 21.045 19.000 0.119 0.000 1.299 44 A HN 0.618 nan 8.150 nan 0.000 0.407 45 T N 0.483 115.189 114.554 0.253 0.000 2.949 45 T HA 0.519 4.869 4.350 -0.000 0.000 0.300 45 T C 1.114 175.850 174.700 0.060 0.000 0.988 45 T CA 0.453 62.639 62.100 0.143 0.000 0.993 45 T CB 0.881 69.820 68.868 0.118 0.000 0.984 45 T HN 1.820 nan 8.240 nan 0.000 0.442 46 A N 4.725 127.582 122.820 0.061 0.000 1.906 46 A HA -0.099 4.221 4.320 -0.000 0.000 0.222 46 A C 2.317 179.891 177.584 -0.017 0.000 1.282 46 A CA 3.039 55.113 52.037 0.061 0.000 0.675 46 A CB -1.672 17.431 19.000 0.172 0.000 0.838 46 A HN 1.172 nan 8.150 nan 0.000 0.469 47 G N -1.306 107.522 108.800 0.047 0.000 2.587 47 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 47 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 47 G C 1.629 176.500 174.900 -0.049 0.000 1.240 47 G CA 1.471 46.590 45.100 0.032 0.000 0.794 47 G HN 1.062 nan 8.290 nan 0.000 0.580 48 G N 0.075 108.868 108.800 -0.012 0.000 2.479 48 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.220 48 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.220 48 G C 1.882 176.725 174.900 -0.095 0.000 1.115 48 G CA 1.238 46.330 45.100 -0.014 0.000 0.757 48 G HN 0.425 nan 8.290 nan 0.000 0.560 49 S N 0.036 115.637 115.700 -0.166 0.000 2.584 49 S HA 0.285 4.755 4.470 -0.000 0.000 0.240 49 S C 1.644 175.966 174.600 -0.464 0.000 0.975 49 S CA 1.036 59.069 58.200 -0.279 0.000 0.949 49 S CB -0.105 62.911 63.200 -0.307 0.000 0.761 49 S HN 1.015 nan 8.310 nan 0.000 0.536 50 G N 1.234 109.776 108.800 -0.429 0.000 1.828 50 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.128 50 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.128 50 G C -0.241 174.480 174.900 -0.299 0.000 2.299 50 G CA -0.408 44.449 45.100 -0.406 0.000 1.389 50 G HN 0.413 nan 8.290 nan 0.000 0.437 51 F N 2.782 122.702 119.950 -0.050 0.000 2.450 51 F HA 0.909 5.436 4.527 0.000 0.000 0.339 51 F C 0.688 176.480 175.800 -0.014 0.000 1.146 51 F CA -1.030 56.951 58.000 -0.030 0.000 1.267 51 F CB 0.262 39.238 39.000 -0.040 0.000 1.178 51 F HN 0.355 nan 8.300 nan 0.000 0.585 52 R N 0.404 121.059 120.500 0.258 0.000 3.018 52 R HA 0.669 5.009 4.340 -0.000 0.000 0.243 52 R C 0.770 177.149 176.300 0.132 0.000 1.315 52 R CA -0.452 55.749 56.100 0.168 0.000 1.039 52 R CB 0.442 30.797 30.300 0.092 0.000 1.315 52 R HN 0.975 nan 8.270 nan 0.000 0.492 53 G N 0.615 109.468 108.800 0.090 0.000 2.651 53 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.315 53 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.315 53 G C 1.034 175.964 174.900 0.049 0.000 1.258 53 G CA 1.870 47.006 45.100 0.060 0.000 1.002 53 G HN 0.723 nan 8.290 nan 0.000 0.551 54 S N 0.686 116.402 115.700 0.027 0.000 2.404 54 S HA -0.257 4.213 4.470 -0.000 0.000 0.230 54 S C 2.151 176.735 174.600 -0.027 0.000 1.046 54 S CA 2.420 60.622 58.200 0.003 0.000 1.135 54 S CB -0.610 62.587 63.200 -0.006 0.000 1.056 54 S HN 0.831 nan 8.310 nan 0.000 0.426 55 R N 1.751 122.203 120.500 -0.079 0.000 2.159 55 R HA -0.038 4.302 4.340 -0.000 0.000 0.237 55 R C 2.526 178.679 176.300 -0.245 0.000 1.131 55 R CA 1.281 57.223 56.100 -0.262 0.000 0.982 55 R CB -0.523 29.483 30.300 -0.489 0.000 0.868 55 R HN 0.686 nan 8.270 nan 0.000 0.453 56 K N 0.916 121.345 120.400 0.049 0.000 2.228 56 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 56 K C 0.794 177.483 176.600 0.147 0.000 1.045 56 K CA 1.467 57.896 56.287 0.237 0.000 0.931 56 K CB -0.054 32.558 32.500 0.187 0.000 0.727 56 K HN -0.045 nan 8.250 nan 0.000 0.458 57 S N 0.930 116.668 115.700 0.062 0.000 2.257 57 S HA 0.132 4.602 4.470 -0.000 0.000 0.191 57 S C -0.723 173.897 174.600 0.034 0.000 1.386 57 S CA -0.566 57.672 58.200 0.063 0.000 1.233 57 S CB 0.258 63.503 63.200 0.076 0.000 1.138 57 S HN 0.443 nan 8.310 nan 0.000 0.483 58 T N -0.569 113.992 114.554 0.013 0.000 2.887 58 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 58 T C -2.179 172.557 174.700 0.060 0.000 1.087 58 T CA -1.566 60.538 62.100 0.007 0.000 1.009 58 T CB 1.589 70.419 68.868 -0.062 0.000 1.203 58 T HN 0.033 nan 8.240 nan 0.000 0.518 59 P HA -0.065 nan 4.420 nan 0.000 0.217 59 P C 1.451 178.870 177.300 0.199 0.000 1.150 59 P CA 0.903 64.064 63.100 0.101 0.000 0.832 59 P CB -0.051 31.687 31.700 0.063 0.000 0.787 60 F N 1.126 121.077 119.950 0.003 0.000 2.126 60 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 60 F C 2.293 178.193 175.800 0.166 0.000 1.096 60 F CA 0.897 58.924 58.000 0.045 0.000 1.255 60 F CB -0.205 38.780 39.000 -0.026 0.000 0.997 60 F HN -0.055 nan 8.300 nan 0.000 0.479 61 A N 0.894 123.885 122.820 0.285 0.000 1.859 61 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 61 A C 2.371 180.082 177.584 0.213 0.000 1.209 61 A CA 2.474 54.732 52.037 0.369 0.000 0.639 61 A CB -1.679 17.526 19.000 0.341 0.000 0.835 61 A HN 0.541 nan 8.150 nan 0.000 0.450 62 A N -1.039 121.885 122.820 0.172 0.000 1.896 62 A HA -0.355 3.965 4.320 -0.000 0.000 0.220 62 A C 2.252 179.917 177.584 0.136 0.000 1.206 62 A CA 2.559 54.673 52.037 0.129 0.000 0.647 62 A CB -0.913 18.150 19.000 0.105 0.000 0.828 62 A HN 0.754 nan 8.150 nan 0.000 0.455 63 Q N -0.764 119.146 119.800 0.184 0.000 1.948 63 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 63 Q C 2.077 178.169 176.000 0.153 0.000 0.992 63 Q CA 2.610 58.529 55.803 0.192 0.000 0.849 63 Q CB -0.472 28.440 28.738 0.290 0.000 0.918 63 Q HN 0.535 nan 8.270 nan 0.000 0.421 64 V N 0.559 120.555 119.914 0.137 0.000 2.469 64 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 64 V C 1.933 178.014 176.094 -0.022 0.000 1.064 64 V CA 2.196 64.498 62.300 0.003 0.000 1.066 64 V CB -0.774 30.914 31.823 -0.225 0.000 0.667 64 V HN 0.551 nan 8.190 nan 0.000 0.461 65 A N 0.216 123.043 122.820 0.011 0.000 1.825 65 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 65 A C 2.541 180.153 177.584 0.047 0.000 1.206 65 A CA 2.138 54.185 52.037 0.016 0.000 0.609 65 A CB -1.483 17.549 19.000 0.054 0.000 0.851 65 A HN 0.916 nan 8.150 nan 0.000 0.445 66 A N 0.776 123.643 122.820 0.078 0.000 1.884 66 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 66 A C 1.984 179.622 177.584 0.090 0.000 1.197 66 A CA 2.445 54.539 52.037 0.096 0.000 0.637 66 A CB -1.043 18.023 19.000 0.109 0.000 0.827 66 A HN 0.828 nan 8.150 nan 0.000 0.450 67 E N -0.358 119.887 120.200 0.074 0.000 2.209 67 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 67 E C 2.061 178.672 176.600 0.018 0.000 0.993 67 E CA 1.413 57.842 56.400 0.049 0.000 0.819 67 E CB -0.328 29.400 29.700 0.047 0.000 0.745 67 E HN 0.677 nan 8.360 nan 0.000 0.477 68 R N 0.747 121.250 120.500 0.006 0.000 2.153 68 R HA -0.062 4.278 4.340 -0.000 0.000 0.218 68 R C 2.442 178.721 176.300 -0.035 0.000 1.072 68 R CA 1.229 57.312 56.100 -0.028 0.000 0.990 68 R CB -0.353 29.916 30.300 -0.053 0.000 0.889 68 R HN 0.524 nan 8.270 nan 0.000 0.452 69 C N -0.628 118.672 119.300 0.000 0.000 2.486 69 C HA 0.292 4.752 4.460 -0.000 0.000 0.279 69 C C 2.752 177.746 174.990 0.006 0.000 1.302 69 C CA 0.280 59.291 59.018 -0.012 0.000 1.720 69 C CB -0.821 26.947 27.740 0.046 0.000 2.030 69 C HN 0.505 nan 8.230 nan 0.000 0.490 70 A N 1.102 123.967 122.820 0.074 0.000 1.958 70 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 70 A C 1.740 179.334 177.584 0.017 0.000 1.178 70 A CA 2.378 54.481 52.037 0.110 0.000 0.642 70 A CB -1.335 17.699 19.000 0.057 0.000 0.816 70 A HN 0.748 nan 8.150 nan 0.000 0.453 71 D N -1.446 118.939 120.400 -0.025 0.000 2.488 71 D HA 0.328 4.968 4.640 -0.000 0.000 0.260 71 D C 0.730 176.993 176.300 -0.062 0.000 1.273 71 D CA 0.755 54.728 54.000 -0.045 0.000 0.912 71 D CB -0.217 40.551 40.800 -0.052 0.000 0.982 71 D HN 0.363 nan 8.370 nan 0.000 0.492 72 A N -1.145 121.636 122.820 -0.066 0.000 2.692 72 A HA 0.120 4.440 4.320 -0.000 0.000 0.175 72 A C 1.365 178.857 177.584 -0.154 0.000 1.537 72 A CA 0.324 52.288 52.037 -0.122 0.000 1.134 72 A CB 0.151 19.034 19.000 -0.196 0.000 1.419 72 A HN 0.257 nan 8.150 nan 0.000 0.514 73 V N -2.790 117.088 119.914 -0.060 0.000 3.307 73 V HA 0.270 4.390 4.120 -0.000 0.000 0.244 73 V C 1.677 177.848 176.094 0.127 0.000 1.196 73 V CA 1.340 63.617 62.300 -0.038 0.000 1.132 73 V CB -0.555 31.280 31.823 0.021 0.000 0.875 73 V HN 0.218 nan 8.190 nan 0.000 0.468 74 K N 1.126 121.617 120.400 0.152 0.000 2.211 74 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 74 K C 2.104 178.780 176.600 0.127 0.000 1.047 74 K CA 1.742 58.115 56.287 0.144 0.000 0.935 74 K CB -0.069 32.437 32.500 0.011 0.000 0.728 74 K HN 0.683 nan 8.250 nan 0.000 0.452 75 E N -0.130 120.144 120.200 0.124 0.000 2.268 75 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 75 E C 0.857 177.603 176.600 0.243 0.000 0.995 75 E CA 0.989 57.477 56.400 0.145 0.000 0.836 75 E CB -0.408 29.371 29.700 0.131 0.000 0.763 75 E HN 0.344 nan 8.360 nan 0.000 0.491 76 Y N 1.395 121.714 120.300 0.032 0.000 2.473 76 Y HA 0.283 4.833 4.550 -0.000 0.000 0.329 76 Y C 1.474 177.396 175.900 0.036 0.000 1.207 76 Y CA -0.094 58.024 58.100 0.029 0.000 1.266 76 Y CB -0.439 38.039 38.460 0.030 0.000 1.091 76 Y HN 0.220 nan 8.280 nan 0.000 0.501 77 G N 0.449 109.340 108.800 0.152 0.000 2.225 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 77 G C 0.063 175.038 174.900 0.125 0.000 1.024 77 G CA 0.020 45.179 45.100 0.099 0.000 0.784 77 G HN 0.169 nan 8.290 nan 0.000 0.507 78 I N -0.041 120.639 120.570 0.183 0.000 2.471 78 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 78 I C 0.988 177.269 176.117 0.274 0.000 1.079 78 I CA 0.079 61.508 61.300 0.216 0.000 1.398 78 I CB 1.328 39.485 38.000 0.263 0.000 1.403 78 I HN 0.027 nan 8.210 nan 0.000 0.530 79 K N 4.614 125.146 120.400 0.219 0.000 2.504 79 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 79 K C 0.137 176.887 176.600 0.250 0.000 1.350 79 K CA 0.196 56.614 56.287 0.218 0.000 0.953 79 K CB 0.369 32.937 32.500 0.114 0.000 1.243 79 K HN 0.780 nan 8.250 nan 0.000 0.534 80 N N 0.785 119.569 118.700 0.141 0.000 2.405 80 N HA 0.716 5.456 4.740 -0.000 0.000 0.285 80 N C -0.557 174.919 175.510 -0.055 0.000 1.262 80 N CA -0.989 52.101 53.050 0.067 0.000 0.773 80 N CB 2.346 40.858 38.487 0.042 0.000 1.490 80 N HN -0.020 nan 8.380 nan 0.000 0.486 81 L N -4.022 117.137 121.223 -0.107 0.000 3.079 81 L HA 0.577 4.917 4.340 -0.000 0.000 0.278 81 L C -1.703 175.084 176.870 -0.138 0.000 1.026 81 L CA -1.073 53.661 54.840 -0.176 0.000 0.963 81 L CB 1.509 43.350 42.059 -0.364 0.000 1.526 81 L HN 0.652 nan 8.230 nan 0.000 0.397 82 E N 0.115 120.230 120.200 -0.143 0.000 2.405 82 E HA 0.752 5.101 4.350 -0.000 0.000 0.249 82 E C -1.345 175.174 176.600 -0.134 0.000 1.028 82 E CA -1.143 55.189 56.400 -0.113 0.000 0.897 82 E CB 2.579 32.219 29.700 -0.099 0.000 1.262 82 E HN 0.398 nan 8.360 nan 0.000 0.442 83 V N 1.406 121.258 119.914 -0.104 0.000 2.483 83 V HA 0.309 4.429 4.120 -0.000 0.000 0.297 83 V C -0.983 175.055 176.094 -0.094 0.000 1.027 83 V CA -0.664 61.579 62.300 -0.095 0.000 0.855 83 V CB 1.388 33.181 31.823 -0.051 0.000 0.995 83 V HN 0.552 nan 8.190 nan 0.000 0.424 84 M N 6.269 125.796 119.600 -0.121 0.000 2.016 84 M HA 0.553 5.033 4.480 -0.000 0.000 0.315 84 M C -0.953 175.360 176.300 0.022 0.000 0.930 84 M CA -0.212 55.040 55.300 -0.080 0.000 0.899 84 M CB 1.093 33.539 32.600 -0.258 0.000 1.401 84 M HN 0.429 nan 8.290 nan 0.000 0.386 85 V N 4.066 123.994 119.914 0.025 0.000 2.769 85 V HA 0.778 4.898 4.120 -0.000 0.000 0.312 85 V C -0.543 175.573 176.094 0.038 0.000 1.058 85 V CA -0.777 61.544 62.300 0.036 0.000 0.952 85 V CB 2.319 34.147 31.823 0.009 0.000 1.019 85 V HN 0.736 nan 8.190 nan 0.000 0.445 86 K N 1.486 121.906 120.400 0.033 0.000 2.562 86 K HA 0.780 5.100 4.320 -0.000 0.000 0.267 86 K C -0.349 176.232 176.600 -0.031 0.000 0.938 86 K CA -0.334 55.966 56.287 0.021 0.000 0.840 86 K CB 2.086 34.623 32.500 0.063 0.000 1.390 86 K HN 1.527 nan 8.250 nan 0.000 0.428 87 G N 1.756 110.520 108.800 -0.060 0.000 2.712 87 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 87 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 87 G C -2.636 172.143 174.900 -0.201 0.000 1.321 87 G CA -0.410 44.608 45.100 -0.137 0.000 0.813 87 G HN 0.546 nan 8.290 nan 0.000 0.599 88 P HA 0.501 nan 4.420 nan 0.000 0.322 88 P C 1.195 178.202 177.300 -0.490 0.000 1.414 88 P CA 1.541 64.403 63.100 -0.395 0.000 0.876 88 P CB -0.201 31.185 31.700 -0.523 0.000 2.176 89 G N 0.058 108.392 108.800 -0.777 0.000 2.916 89 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.533 89 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.533 89 G C -2.588 172.199 174.900 -0.188 0.000 1.516 89 G CA -0.301 44.495 45.100 -0.507 0.000 0.944 89 G HN 0.583 nan 8.290 nan 0.000 0.555 90 P HA 0.373 nan 4.420 nan 0.000 0.272 90 P C 1.228 178.521 177.300 -0.012 0.000 1.230 90 P CA 1.507 64.601 63.100 -0.011 0.000 0.788 90 P CB 0.698 32.417 31.700 0.031 0.000 0.949 91 G N 1.592 110.400 108.800 0.013 0.000 2.284 91 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.261 91 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.261 91 G C 1.411 176.313 174.900 0.003 0.000 0.997 91 G CA 0.566 45.683 45.100 0.028 0.000 0.621 91 G HN 0.670 nan 8.290 nan 0.000 0.534 92 R N 0.866 121.346 120.500 -0.034 0.000 2.204 92 R HA -0.166 4.174 4.340 -0.000 0.000 0.253 92 R C 2.067 178.355 176.300 -0.020 0.000 1.172 92 R CA 2.411 58.481 56.100 -0.049 0.000 0.994 92 R CB -0.192 30.056 30.300 -0.086 0.000 0.874 92 R HN 0.691 nan 8.270 nan 0.000 0.462 93 E N -1.916 118.281 120.200 -0.006 0.000 2.406 93 E HA 0.009 4.359 4.350 -0.000 0.000 0.204 93 E C 1.585 178.198 176.600 0.022 0.000 0.820 93 E CA 0.338 56.741 56.400 0.006 0.000 1.136 93 E CB 0.174 29.875 29.700 0.002 0.000 1.129 93 E HN 0.110 nan 8.360 nan 0.000 0.530 94 S N 0.717 116.434 115.700 0.030 0.000 2.381 94 S HA -0.295 4.175 4.470 -0.000 0.000 0.230 94 S C 2.185 176.823 174.600 0.063 0.000 1.052 94 S CA 2.310 60.539 58.200 0.049 0.000 1.068 94 S CB -0.579 62.660 63.200 0.065 0.000 0.918 94 S HN 0.364 nan 8.310 nan 0.000 0.448 95 T N 1.303 115.894 114.554 0.063 0.000 2.624 95 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 95 T C 1.704 176.444 174.700 0.067 0.000 1.041 95 T CA 2.005 64.148 62.100 0.072 0.000 1.159 95 T CB -0.690 68.216 68.868 0.062 0.000 0.863 95 T HN 0.532 nan 8.240 nan 0.000 0.434 96 I N 0.538 121.137 120.570 0.049 0.000 2.118 96 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 96 I C 2.965 179.116 176.117 0.055 0.000 1.070 96 I CA 1.808 63.134 61.300 0.043 0.000 1.327 96 I CB -0.525 37.490 38.000 0.025 0.000 1.034 96 I HN 0.222 nan 8.210 nan 0.000 0.405 97 R N 1.026 121.555 120.500 0.049 0.000 2.097 97 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 97 R C 2.514 178.852 176.300 0.062 0.000 1.135 97 R CA 1.842 57.971 56.100 0.049 0.000 0.934 97 R CB -0.753 29.571 30.300 0.040 0.000 0.846 97 R HN 0.432 nan 8.270 nan 0.000 0.431 98 A N 1.216 124.079 122.820 0.073 0.000 1.933 98 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 98 A C 2.099 179.741 177.584 0.097 0.000 1.175 98 A CA 1.082 53.170 52.037 0.083 0.000 0.628 98 A CB -0.525 18.537 19.000 0.103 0.000 0.814 98 A HN 0.242 nan 8.150 nan 0.000 0.444 99 L N 1.620 122.913 121.223 0.117 0.000 1.944 99 L HA -0.264 4.076 4.340 -0.000 0.000 0.218 99 L C 2.387 179.393 176.870 0.227 0.000 1.075 99 L CA 2.827 57.776 54.840 0.181 0.000 0.767 99 L CB -0.944 41.208 42.059 0.156 0.000 0.890 99 L HN 0.674 nan 8.230 nan 0.000 0.434 100 N N 0.175 118.982 118.700 0.178 0.000 2.205 100 N HA -0.229 4.511 4.740 -0.000 0.000 0.186 100 N C 1.593 177.166 175.510 0.105 0.000 1.015 100 N CA 1.713 54.867 53.050 0.173 0.000 0.862 100 N CB -0.321 38.231 38.487 0.109 0.000 0.986 100 N HN 0.494 nan 8.380 nan 0.000 0.429 101 A N 0.428 123.292 122.820 0.072 0.000 2.178 101 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 101 A C 2.207 179.793 177.584 0.004 0.000 1.157 101 A CA 1.272 53.330 52.037 0.036 0.000 0.689 101 A CB -0.637 18.386 19.000 0.037 0.000 0.787 101 A HN 0.556 nan 8.150 nan 0.000 0.465 102 A N -1.606 121.209 122.820 -0.009 0.000 2.238 102 A HA 0.424 4.744 4.320 -0.000 0.000 0.208 102 A C 1.553 179.006 177.584 -0.219 0.000 1.177 102 A CA 1.055 53.029 52.037 -0.105 0.000 0.804 102 A CB -0.768 18.157 19.000 -0.124 0.000 0.823 102 A HN 1.816 nan 8.150 nan 0.000 0.482 103 G N -1.967 106.749 108.800 -0.141 0.000 2.145 103 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.176 103 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.176 103 G C -0.336 174.479 174.900 -0.141 0.000 1.013 103 G CA -0.292 44.722 45.100 -0.144 0.000 0.689 103 G HN 0.199 nan 8.290 nan 0.000 0.506 104 F N -0.053 119.903 119.950 0.009 0.000 2.422 104 F HA 0.688 5.215 4.527 -0.000 0.000 0.333 104 F C 0.955 176.759 175.800 0.006 0.000 1.095 104 F CA -1.907 56.098 58.000 0.008 0.000 1.038 104 F CB 1.593 40.597 39.000 0.007 0.000 1.156 104 F HN 0.049 nan 8.300 nan 0.000 0.483 105 R N 3.970 124.628 120.500 0.263 0.000 3.247 105 R HA 0.279 4.619 4.340 -0.000 0.000 0.212 105 R C -0.405 175.941 176.300 0.078 0.000 1.604 105 R CA -0.039 56.136 56.100 0.126 0.000 1.279 105 R CB -1.045 29.312 30.300 0.094 0.000 1.277 105 R HN 0.648 nan 8.270 nan 0.000 0.669 106 I N 2.420 123.036 120.570 0.077 0.000 2.872 106 I HA -0.069 4.101 4.170 -0.000 0.000 0.291 106 I C 0.932 177.056 176.117 0.012 0.000 1.216 106 I CA 1.309 62.628 61.300 0.032 0.000 1.424 106 I CB 0.786 38.810 38.000 0.040 0.000 1.351 106 I HN 0.925 nan 8.210 nan 0.000 0.592 107 T N 2.144 116.692 114.554 -0.010 0.000 2.709 107 T HA 0.300 4.650 4.350 -0.000 0.000 0.147 107 T C -0.106 174.585 174.700 -0.015 0.000 0.821 107 T CA -0.637 61.457 62.100 -0.011 0.000 0.830 107 T CB -0.212 68.646 68.868 -0.016 0.000 2.347 107 T HN 0.423 nan 8.240 nan 0.000 0.351 108 N N 1.479 120.165 118.700 -0.025 0.000 2.401 108 N HA 0.542 5.282 4.740 -0.000 0.000 0.255 108 N C -1.001 174.490 175.510 -0.031 0.000 1.110 108 N CA -0.115 52.921 53.050 -0.024 0.000 0.949 108 N CB 0.290 38.761 38.487 -0.025 0.000 1.110 108 N HN 0.475 nan 8.380 nan 0.000 0.490 109 I N 1.751 122.308 120.570 -0.021 0.000 2.377 109 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 109 I C -0.246 175.861 176.117 -0.016 0.000 0.987 109 I CA -0.552 60.735 61.300 -0.022 0.000 1.185 109 I CB 1.405 39.397 38.000 -0.013 0.000 1.341 109 I HN 0.427 nan 8.210 nan 0.000 0.455 110 T N 0.635 115.179 114.554 -0.016 0.000 3.032 110 T HA 0.191 4.541 4.350 -0.000 0.000 0.312 110 T C -0.798 173.902 174.700 0.000 0.000 1.078 110 T CA -0.756 61.340 62.100 -0.006 0.000 1.028 110 T CB 1.977 70.842 68.868 -0.004 0.000 1.091 110 T HN 0.476 nan 8.240 nan 0.000 0.457 111 D N 2.679 123.081 120.400 0.003 0.000 2.767 111 D HA 0.251 4.891 4.640 -0.000 0.000 0.241 111 D C 0.933 177.242 176.300 0.014 0.000 1.187 111 D CA -0.621 53.382 54.000 0.005 0.000 0.999 111 D CB -0.109 40.688 40.800 -0.004 0.000 1.042 111 D HN 0.544 nan 8.370 nan 0.000 0.510 112 V N 1.269 121.199 119.914 0.027 0.000 1.959 112 V HA 0.203 4.323 4.120 -0.000 0.000 0.242 112 V C 0.473 176.589 176.094 0.037 0.000 1.613 112 V CA -0.416 61.905 62.300 0.035 0.000 1.566 112 V CB -1.100 30.752 31.823 0.049 0.000 1.547 112 V HN 0.194 nan 8.190 nan 0.000 0.503 113 T N 6.210 120.779 114.554 0.025 0.000 2.856 113 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 113 T C -1.855 172.862 174.700 0.029 0.000 0.980 113 T CA -0.531 61.582 62.100 0.022 0.000 1.091 113 T CB 1.292 70.161 68.868 0.002 0.000 0.936 113 T HN 0.630 nan 8.240 nan 0.000 0.503 114 P HA 0.354 nan 4.420 nan 0.000 0.271 114 P C -1.094 176.233 177.300 0.044 0.000 1.216 114 P CA -0.463 62.661 63.100 0.040 0.000 0.776 114 P CB 0.284 32.007 31.700 0.038 0.000 0.881 115 I N 0.491 121.098 120.570 0.062 0.000 2.605 115 I HA 0.271 4.441 4.170 -0.000 0.000 0.268 115 I C -2.508 173.688 176.117 0.132 0.000 1.265 115 I CA -2.444 58.898 61.300 0.070 0.000 1.049 115 I CB 0.255 38.282 38.000 0.045 0.000 1.329 115 I HN 0.131 nan 8.210 nan 0.000 0.494 116 P HA 0.205 nan 4.420 nan 0.000 0.271 116 P C -0.398 177.054 177.300 0.254 0.000 1.216 116 P CA 0.061 63.261 63.100 0.168 0.000 0.776 116 P CB 0.547 32.295 31.700 0.079 0.000 0.881 117 H N 1.615 120.688 119.070 0.006 0.000 3.775 117 H HA 0.101 4.657 4.556 -0.000 0.000 0.200 117 H C 0.778 176.110 175.328 0.006 0.000 1.655 117 H CA -0.124 55.928 56.048 0.006 0.000 1.359 117 H CB -1.817 27.948 29.762 0.005 0.000 1.643 117 H HN 0.576 nan 8.280 nan 0.000 0.706 118 N N -0.208 118.559 118.700 0.111 0.000 2.727 118 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 118 N C 1.017 176.561 175.510 0.057 0.000 1.040 118 N CA 0.172 53.260 53.050 0.064 0.000 0.712 118 N CB -0.753 37.762 38.487 0.047 0.000 0.912 118 N HN 0.702 nan 8.380 nan 0.000 0.545 119 G N -0.129 108.703 108.800 0.053 0.000 2.564 119 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 119 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 119 G C 0.750 175.663 174.900 0.020 0.000 1.199 119 G CA 0.686 45.804 45.100 0.030 0.000 0.832 119 G HN 0.520 nan 8.290 nan 0.000 0.565 120 C N 0.125 119.437 119.300 0.021 0.000 2.396 120 C HA 0.714 5.174 4.460 -0.000 0.000 0.359 120 C C 0.587 175.588 174.990 0.018 0.000 1.307 120 C CA -0.862 58.165 59.018 0.016 0.000 2.392 120 C CB 0.811 28.560 27.740 0.015 0.000 2.245 120 C HN 0.425 nan 8.230 nan 0.000 0.615 121 R N 2.661 123.169 120.500 0.014 0.000 2.275 121 R HA 0.375 4.715 4.340 -0.000 0.000 0.326 121 R C -2.115 174.194 176.300 0.014 0.000 0.973 121 R CA -0.826 55.282 56.100 0.014 0.000 0.854 121 R CB 0.747 31.053 30.300 0.010 0.000 1.156 121 R HN 0.685 nan 8.270 nan 0.000 0.487 122 P HA 0.152 nan 4.420 nan 0.000 0.269 122 P C -2.452 174.856 177.300 0.013 0.000 1.215 122 P CA -0.846 62.264 63.100 0.018 0.000 0.780 122 P CB 0.252 31.965 31.700 0.022 0.000 0.898 123 P HA 0.118 nan 4.420 nan 0.000 0.274 123 P C 0.619 177.921 177.300 0.004 0.000 1.237 123 P CA -0.296 62.808 63.100 0.008 0.000 0.793 123 P CB 1.270 32.975 31.700 0.008 0.000 0.977 124 K N 1.193 121.594 120.400 0.001 0.000 1.975 124 K HA -0.041 4.279 4.320 -0.000 0.000 0.217 124 K C 0.823 177.419 176.600 -0.006 0.000 1.037 124 K CA 0.731 57.017 56.287 -0.002 0.000 0.971 124 K CB -0.665 31.834 32.500 -0.002 0.000 0.749 124 K HN 0.492 nan 8.250 nan 0.000 0.444 125 K N -0.493 119.903 120.400 -0.007 0.000 1.800 125 K HA -0.209 4.111 4.320 -0.000 0.000 0.567 125 K C -0.663 175.926 176.600 -0.017 0.000 1.766 125 K CA 0.907 57.187 56.287 -0.011 0.000 0.996 125 K CB -0.309 32.185 32.500 -0.011 0.000 1.627 125 K HN 0.286 nan 8.250 nan 0.000 0.691 126 R N 0.094 120.580 120.500 -0.024 0.000 2.670 126 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 126 R C -0.070 176.215 176.300 -0.026 0.000 0.829 126 R CA 0.953 57.034 56.100 -0.032 0.000 0.606 126 R CB -1.475 28.797 30.300 -0.046 0.000 1.372 126 R HN 0.464 nan 8.270 nan 0.000 0.525 127 R N 1.299 121.787 120.500 -0.020 0.000 2.868 127 R HA 0.273 4.613 4.340 -0.000 0.000 0.289 127 R C -0.251 176.040 176.300 -0.016 0.000 1.443 127 R CA -0.207 55.883 56.100 -0.016 0.000 1.651 127 R CB 0.479 30.772 30.300 -0.012 0.000 1.242 127 R HN 0.248 nan 8.270 nan 0.000 0.621 128 V N 0.000 119.903 119.914 -0.019 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 128 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556