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 2hqt_1_S DATA FIRST_RESID 5 DATA SEQUENCE DLVTKFESLI ISKYPXSFTK EQSAQAAQWE SVLKSGQIQP HLDQLNLVLR DATA SEQUENCE DNTFIVSTLY PTSTDVHVFE VALPLIKDLV ASSKDVKSTY TTYRHILRWI DATA SEQUENCE DYMQNLLEVS STDKLEI 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.353 176.300 0.088 0.000 2.045 5 D CA 0.000 54.042 54.000 0.070 0.000 0.868 5 D CB 0.000 40.833 40.800 0.055 0.000 0.688 6 L N 1.729 123.015 121.223 0.105 0.000 2.043 6 L HA -0.148 4.192 4.340 0.000 0.000 0.212 6 L C 2.684 179.649 176.870 0.157 0.000 1.075 6 L CA 1.398 56.318 54.840 0.133 0.000 0.752 6 L CB -0.315 41.846 42.059 0.169 0.000 0.891 6 L HN 0.095 nan 8.230 nan 0.000 0.432 7 V N -0.737 119.277 119.914 0.166 0.000 2.358 7 V HA -0.266 3.854 4.120 0.000 0.000 0.246 7 V C 2.537 178.742 176.094 0.186 0.000 1.047 7 V CA 2.244 64.669 62.300 0.209 0.000 1.035 7 V CB -0.511 31.448 31.823 0.227 0.000 0.658 7 V HN 0.481 nan 8.190 nan 0.000 0.452 8 T N -0.393 114.235 114.554 0.122 0.000 2.665 8 T HA -0.296 4.054 4.350 0.000 0.000 0.268 8 T C 1.989 176.727 174.700 0.063 0.000 1.035 8 T CA 2.138 64.284 62.100 0.077 0.000 1.151 8 T CB -0.229 68.671 68.868 0.053 0.000 0.862 8 T HN 0.323 nan 8.240 nan 0.000 0.438 9 K N 0.491 120.938 120.400 0.079 0.000 2.032 9 K HA -0.069 4.251 4.320 0.000 0.000 0.209 9 K C 1.886 178.521 176.600 0.059 0.000 1.048 9 K CA 1.263 57.583 56.287 0.055 0.000 0.927 9 K CB -0.616 31.921 32.500 0.061 0.000 0.712 9 K HN 0.285 nan 8.250 nan 0.000 0.441 10 F N 1.963 121.897 119.950 -0.027 0.000 2.095 10 F HA -0.170 4.357 4.527 0.000 0.000 0.298 10 F C 1.489 177.262 175.800 -0.044 0.000 1.104 10 F CA 1.882 59.854 58.000 -0.046 0.000 1.232 10 F CB -0.146 38.822 39.000 -0.052 0.000 0.987 10 F HN 0.166 nan 8.300 nan 0.000 0.475 11 E N -0.529 119.579 120.200 -0.154 0.000 2.418 11 E HA -0.112 4.238 4.350 0.000 0.000 0.197 11 E C 2.158 178.638 176.600 -0.200 0.000 1.026 11 E CA 0.874 57.128 56.400 -0.244 0.000 0.862 11 E CB -0.257 29.407 29.700 -0.060 0.000 0.799 11 E HN 0.504 nan 8.360 nan 0.000 0.518 12 S N 0.389 116.004 115.700 -0.141 0.000 2.489 12 S HA 0.002 4.472 4.470 0.000 0.000 0.228 12 S C 0.902 175.416 174.600 -0.144 0.000 0.995 12 S CA 0.028 58.161 58.200 -0.110 0.000 0.934 12 S CB -0.180 62.982 63.200 -0.063 0.000 0.771 12 S HN 0.059 nan 8.310 nan 0.000 0.522 13 L N 2.274 123.368 121.223 -0.215 0.000 2.312 13 L HA 0.427 4.767 4.340 0.000 0.000 0.281 13 L C 1.647 178.366 176.870 -0.251 0.000 1.070 13 L CA -0.640 54.073 54.840 -0.212 0.000 0.805 13 L CB 1.047 42.977 42.059 -0.216 0.000 1.174 13 L HN 0.234 nan 8.230 nan 0.000 0.434 14 I N 0.533 120.992 120.570 -0.185 0.000 2.530 14 I HA -0.228 3.942 4.170 0.000 0.000 0.257 14 I C 2.011 177.983 176.117 -0.241 0.000 1.179 14 I CA 1.371 62.558 61.300 -0.189 0.000 1.440 14 I CB -0.161 37.756 38.000 -0.139 0.000 1.087 14 I HN 0.668 nan 8.210 nan 0.000 0.440 15 I N 1.786 122.206 120.570 -0.250 0.000 2.756 15 I HA -0.232 3.938 4.170 0.000 0.000 0.262 15 I C 2.428 178.352 176.117 -0.322 0.000 1.225 15 I CA 1.387 62.522 61.300 -0.275 0.000 1.472 15 I CB 0.014 37.930 38.000 -0.140 0.000 1.094 15 I HN 0.524 nan 8.210 nan 0.000 0.454 16 S N 0.352 115.771 115.700 -0.468 0.000 2.522 16 S HA 0.038 4.508 4.470 0.000 0.000 0.227 16 S C 1.073 175.506 174.600 -0.279 0.000 0.986 16 S CA 0.380 58.233 58.200 -0.579 0.000 0.929 16 S CB -0.592 61.930 63.200 -1.130 0.000 0.769 16 S HN 0.378 nan 8.310 nan 0.000 0.529 17 K N 0.291 120.543 120.400 -0.246 0.000 2.267 17 K HA 0.598 4.918 4.320 0.000 0.000 0.282 17 K C -0.643 175.854 176.600 -0.171 0.000 1.078 17 K CA -0.404 55.782 56.287 -0.168 0.000 0.903 17 K CB -0.588 31.822 32.500 -0.150 0.000 1.111 17 K HN 1.178 nan 8.250 nan 0.000 0.475 18 Y N 0.944 121.182 120.300 -0.103 0.000 2.294 18 Y HA 0.498 5.048 4.550 0.000 0.000 0.316 18 Y C -2.130 173.792 175.900 0.036 0.000 1.265 18 Y CA -2.500 55.565 58.100 -0.058 0.000 1.149 18 Y CB -0.802 37.621 38.460 -0.062 0.000 1.293 18 Y HN 0.782 nan 8.280 nan 0.000 0.416 22 F N 2.749 122.726 119.950 0.045 0.000 2.518 22 F HA 0.199 4.726 4.527 0.000 0.000 0.359 22 F C 1.554 177.375 175.800 0.035 0.000 1.118 22 F CA -0.276 57.749 58.000 0.043 0.000 1.287 22 F CB 0.884 39.913 39.000 0.048 0.000 1.132 22 F HN 0.417 nan 8.300 nan 0.000 0.587 23 T N 2.286 116.962 114.554 0.203 0.000 2.748 23 T HA -0.001 4.349 4.350 0.000 0.000 0.304 23 T C 1.333 176.093 174.700 0.100 0.000 1.041 23 T CA -0.720 61.444 62.100 0.107 0.000 1.033 23 T CB 0.875 69.771 68.868 0.046 0.000 0.995 23 T HN 0.653 nan 8.240 nan 0.000 0.536 24 K N 0.348 120.788 120.400 0.066 0.000 2.147 24 K HA -0.117 4.203 4.320 0.000 0.000 0.205 24 K C 2.216 178.834 176.600 0.029 0.000 1.049 24 K CA 1.592 57.912 56.287 0.054 0.000 0.936 24 K CB -0.496 32.026 32.500 0.038 0.000 0.722 24 K HN 0.653 nan 8.250 nan 0.000 0.446 25 E N 2.035 122.239 120.200 0.007 0.000 2.158 25 E HA -0.134 4.216 4.350 0.000 0.000 0.191 25 E C 1.922 178.487 176.600 -0.057 0.000 0.982 25 E CA 1.081 57.470 56.400 -0.018 0.000 0.823 25 E CB -0.576 29.112 29.700 -0.020 0.000 0.766 25 E HN 0.650 nan 8.360 nan 0.000 0.468 26 Q N 0.007 119.743 119.800 -0.107 0.000 2.079 26 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 26 Q C 2.671 178.497 176.000 -0.291 0.000 0.974 26 Q CA 1.526 57.142 55.803 -0.311 0.000 0.840 26 Q CB 0.010 28.429 28.738 -0.531 0.000 0.898 26 Q HN 0.493 nan 8.270 nan 0.000 0.430 27 S N 0.765 116.455 115.700 -0.017 0.000 2.370 27 S HA -0.193 4.277 4.470 0.000 0.000 0.226 27 S C 2.026 176.670 174.600 0.074 0.000 1.033 27 S CA 1.097 59.393 58.200 0.161 0.000 1.011 27 S CB -0.265 63.053 63.200 0.197 0.000 0.852 27 S HN 0.502 nan 8.310 nan 0.000 0.457 28 A N 1.094 123.929 122.820 0.024 0.000 1.902 28 A HA -0.109 4.211 4.320 0.000 0.000 0.217 28 A C 2.347 179.924 177.584 -0.011 0.000 1.181 28 A CA 2.093 54.132 52.037 0.003 0.000 0.623 28 A CB -1.418 17.576 19.000 -0.010 0.000 0.818 28 A HN 0.579 nan 8.150 nan 0.000 0.443 29 Q N -0.847 118.947 119.800 -0.011 0.000 2.050 29 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 29 Q C 2.475 178.564 176.000 0.148 0.000 0.980 29 Q CA 2.661 58.493 55.803 0.048 0.000 0.840 29 Q CB -1.358 27.419 28.738 0.065 0.000 0.898 29 Q HN 1.146 nan 8.270 nan 0.000 0.424 30 A N 0.957 123.836 122.820 0.097 0.000 1.877 30 A HA 0.195 4.515 4.320 0.000 0.000 0.216 30 A C 2.783 180.471 177.584 0.174 0.000 1.186 30 A CA 2.504 54.651 52.037 0.184 0.000 0.620 30 A CB -1.022 18.112 19.000 0.224 0.000 0.822 30 A HN 1.220 nan 8.150 nan 0.000 0.443 31 A N -1.324 121.560 122.820 0.108 0.000 1.892 31 A HA -0.081 4.239 4.320 0.000 0.000 0.218 31 A C 2.451 180.028 177.584 -0.010 0.000 1.188 31 A CA 3.040 55.112 52.037 0.059 0.000 0.631 31 A CB -1.272 17.751 19.000 0.040 0.000 0.822 31 A HN 0.887 nan 8.150 nan 0.000 0.447 32 Q N -1.607 118.138 119.800 -0.091 0.000 2.061 32 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 32 Q C 1.974 177.756 176.000 -0.364 0.000 0.984 32 Q CA 1.854 57.491 55.803 -0.277 0.000 0.846 32 Q CB -1.376 27.108 28.738 -0.423 0.000 0.902 32 Q HN 0.913 nan 8.270 nan 0.000 0.421 33 W N 0.715 121.987 121.300 -0.046 0.000 2.363 33 W HA 0.028 4.688 4.660 0.000 0.000 0.296 33 W C 2.926 179.431 176.519 -0.025 0.000 1.212 33 W CA 1.987 59.303 57.345 -0.049 0.000 1.260 33 W CB -0.136 29.313 29.460 -0.018 0.000 1.131 33 W HN 0.671 nan 8.180 nan 0.000 0.530 34 E N 0.326 120.626 120.200 0.167 0.000 2.051 34 E HA -0.239 4.111 4.350 0.000 0.000 0.192 34 E C 2.067 178.686 176.600 0.031 0.000 0.991 34 E CA 2.296 58.764 56.400 0.113 0.000 0.799 34 E CB -1.376 28.386 29.700 0.102 0.000 0.748 34 E HN 0.412 nan 8.360 nan 0.000 0.449 35 S N 0.209 115.895 115.700 -0.024 0.000 2.382 35 S HA 0.036 4.506 4.470 0.000 0.000 0.228 35 S C 2.457 177.000 174.600 -0.095 0.000 1.027 35 S CA 1.644 59.809 58.200 -0.059 0.000 0.991 35 S CB -0.479 62.671 63.200 -0.082 0.000 0.823 35 S HN 0.346 nan 8.310 nan 0.000 0.469 36 V N 1.331 121.143 119.914 -0.171 0.000 2.407 36 V HA -0.164 3.956 4.120 0.000 0.000 0.248 36 V C 2.356 178.420 176.094 -0.049 0.000 1.055 36 V CA 1.499 63.660 62.300 -0.231 0.000 1.049 36 V CB -0.587 30.958 31.823 -0.464 0.000 0.662 36 V HN 0.619 nan 8.190 nan 0.000 0.455 37 L N 0.109 121.349 121.223 0.029 0.000 2.109 37 L HA -0.101 4.239 4.340 0.000 0.000 0.207 37 L C 2.908 179.786 176.870 0.014 0.000 1.086 37 L CA 1.765 56.635 54.840 0.051 0.000 0.760 37 L CB -0.777 41.330 42.059 0.080 0.000 0.910 37 L HN 0.386 nan 8.230 nan 0.000 0.437 38 K N -0.689 119.710 120.400 -0.001 0.000 2.217 38 K HA -0.056 4.264 4.320 0.000 0.000 0.202 38 K C 2.031 178.628 176.600 -0.006 0.000 1.051 38 K CA 1.653 57.935 56.287 -0.008 0.000 0.952 38 K CB -0.825 31.669 32.500 -0.010 0.000 0.736 38 K HN 0.201 nan 8.250 nan 0.000 0.453 39 S N -0.974 114.720 115.700 -0.009 0.000 2.527 39 S HA 0.307 4.777 4.470 0.000 0.000 0.222 39 S C 1.517 176.125 174.600 0.014 0.000 0.985 39 S CA 0.554 58.754 58.200 -0.001 0.000 0.921 39 S CB -0.041 63.154 63.200 -0.008 0.000 0.772 39 S HN 1.195 nan 8.310 nan 0.000 0.529 40 G N 1.587 110.398 108.800 0.018 0.000 2.198 40 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 40 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 40 G C 0.194 175.126 174.900 0.053 0.000 1.025 40 G CA 0.180 45.298 45.100 0.031 0.000 0.769 40 G HN 0.555 nan 8.290 nan 0.000 0.507 41 Q N -0.614 119.225 119.800 0.065 0.000 2.201 41 Q HA 0.338 4.678 4.340 0.000 0.000 0.236 41 Q C 2.157 178.286 176.000 0.214 0.000 0.857 41 Q CA -0.739 55.145 55.803 0.136 0.000 1.025 41 Q CB 0.131 28.971 28.738 0.170 0.000 1.124 41 Q HN 0.523 nan 8.270 nan 0.000 0.473 42 I N 0.788 121.451 120.570 0.155 0.000 2.208 42 I HA -0.342 3.828 4.170 0.000 0.000 0.245 42 I C 2.326 178.570 176.117 0.212 0.000 1.097 42 I CA 1.786 63.210 61.300 0.207 0.000 1.363 42 I CB -0.521 37.569 38.000 0.150 0.000 1.051 42 I HN 0.457 nan 8.210 nan 0.000 0.413 43 Q N 0.885 120.768 119.800 0.139 0.000 2.020 43 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 43 Q C -0.668 175.398 176.000 0.109 0.000 0.982 43 Q CA 2.172 58.034 55.803 0.099 0.000 0.838 43 Q CB -0.678 28.095 28.738 0.059 0.000 0.899 43 Q HN 0.294 nan 8.270 nan 0.000 0.423 44 P HA -0.140 nan 4.420 nan 0.000 0.225 44 P C -0.036 177.211 177.300 -0.089 0.000 1.148 44 P CA 1.268 64.371 63.100 0.006 0.000 0.779 44 P CB -0.011 31.668 31.700 -0.035 0.000 0.780 45 H N -2.056 117.071 119.070 0.095 0.000 2.549 45 H HA 0.171 4.727 4.556 0.000 0.000 0.279 45 H C 1.560 177.023 175.328 0.225 0.000 1.018 45 H CA -0.313 55.820 56.048 0.141 0.000 1.175 45 H CB 0.158 30.003 29.762 0.138 0.000 1.485 45 H HN 0.036 nan 8.280 nan 0.000 0.543 46 L N 1.458 122.830 121.223 0.247 0.000 2.012 46 L HA -0.190 4.150 4.340 0.000 0.000 0.210 46 L C 1.704 178.719 176.870 0.242 0.000 1.073 46 L CA 1.685 56.642 54.840 0.195 0.000 0.748 46 L CB -0.459 41.663 42.059 0.106 0.000 0.891 46 L HN 0.160 nan 8.230 nan 0.000 0.431 47 D N -1.318 119.219 120.400 0.227 0.000 2.117 47 D HA -0.247 4.393 4.640 0.000 0.000 0.197 47 D C 2.087 178.488 176.300 0.167 0.000 0.987 47 D CA 1.136 55.252 54.000 0.193 0.000 0.829 47 D CB -0.077 40.792 40.800 0.115 0.000 0.961 47 D HN 0.498 nan 8.370 nan 0.000 0.460 48 Q N -0.086 119.823 119.800 0.181 0.000 2.119 48 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 48 Q C 2.148 178.315 176.000 0.279 0.000 0.972 48 Q CA 0.679 56.608 55.803 0.211 0.000 0.847 48 Q CB -0.075 28.799 28.738 0.227 0.000 0.903 48 Q HN 0.170 nan 8.270 nan 0.000 0.433 49 L N 1.324 122.733 121.223 0.311 0.000 2.056 49 L HA -0.164 4.176 4.340 0.000 0.000 0.207 49 L C 1.992 178.852 176.870 -0.018 0.000 1.078 49 L CA 1.957 56.835 54.840 0.062 0.000 0.749 49 L CB -0.908 41.075 42.059 -0.127 0.000 0.901 49 L HN 0.327 nan 8.230 nan 0.000 0.433 50 N N -0.585 118.175 118.700 0.100 0.000 2.166 50 N HA -0.214 4.526 4.740 0.000 0.000 0.186 50 N C 1.931 177.533 175.510 0.152 0.000 1.019 50 N CA 1.551 54.699 53.050 0.163 0.000 0.856 50 N CB -0.025 38.612 38.487 0.250 0.000 0.993 50 N HN 0.380 nan 8.380 nan 0.000 0.426 51 L N 1.095 122.382 121.223 0.107 0.000 2.109 51 L HA -0.021 4.319 4.340 0.000 0.000 0.207 51 L C 2.203 179.064 176.870 -0.016 0.000 1.086 51 L CA 1.040 55.908 54.840 0.046 0.000 0.760 51 L CB -0.584 41.506 42.059 0.052 0.000 0.910 51 L HN -0.087 nan 8.230 nan 0.000 0.437 52 V N -0.027 119.892 119.914 0.009 0.000 2.255 52 V HA -0.316 3.804 4.120 0.000 0.000 0.247 52 V C 2.485 178.504 176.094 -0.124 0.000 1.051 52 V CA 2.203 64.484 62.300 -0.033 0.000 1.018 52 V CB -0.618 31.216 31.823 0.018 0.000 0.641 52 V HN 0.436 nan 8.190 nan 0.000 0.445 53 L N -0.450 120.675 121.223 -0.163 0.000 2.551 53 L HA -0.068 4.273 4.340 0.000 0.000 0.228 53 L C 2.567 179.340 176.870 -0.162 0.000 1.153 53 L CA 0.847 55.576 54.840 -0.184 0.000 0.851 53 L CB -0.542 41.398 42.059 -0.199 0.000 0.959 53 L HN 0.272 nan 8.230 nan 0.000 0.451 54 R N 0.336 120.672 120.500 -0.274 0.000 2.075 54 R HA -0.147 4.193 4.340 0.000 0.000 0.232 54 R C 0.891 176.992 176.300 -0.331 0.000 1.126 54 R CA 1.701 57.433 56.100 -0.613 0.000 0.963 54 R CB 0.146 30.062 30.300 -0.639 0.000 0.858 54 R HN 0.305 nan 8.270 nan 0.000 0.435 55 D N -0.579 119.693 120.400 -0.213 0.000 2.433 55 D HA 0.138 4.778 4.640 0.000 0.000 0.211 55 D C -0.552 175.668 176.300 -0.133 0.000 1.114 55 D CA 0.202 54.111 54.000 -0.152 0.000 0.837 55 D CB 0.445 41.176 40.800 -0.114 0.000 0.984 55 D HN 0.139 nan 8.370 nan 0.000 0.505 56 N N -0.206 118.402 118.700 -0.153 0.000 2.310 56 N HA 0.126 4.866 4.740 0.000 0.000 0.292 56 N C 0.515 175.894 175.510 -0.218 0.000 1.049 56 N CA -0.153 52.803 53.050 -0.156 0.000 0.849 56 N CB 2.420 40.830 38.487 -0.128 0.000 1.532 56 N HN -0.291 nan 8.380 nan 0.000 0.479 57 T N 0.971 115.353 114.554 -0.286 0.000 2.708 57 T HA 0.019 4.369 4.350 0.000 0.000 0.266 57 T C 0.337 174.607 174.700 -0.717 0.000 1.037 57 T CA 1.565 63.341 62.100 -0.540 0.000 1.146 57 T CB -0.074 68.375 68.868 -0.697 0.000 0.865 57 T HN 0.398 nan 8.240 nan 0.000 0.435 58 F N -1.208 118.682 119.950 -0.099 0.000 2.575 58 F HA 0.495 5.022 4.527 0.000 0.000 0.330 58 F C 1.232 176.930 175.800 -0.171 0.000 1.056 58 F CA -1.187 56.770 58.000 -0.070 0.000 0.964 58 F CB 1.196 40.172 39.000 -0.040 0.000 1.258 58 F HN -0.198 nan 8.300 nan 0.000 0.484 59 I N 0.664 121.215 120.570 -0.032 0.000 2.264 59 I HA -0.175 3.995 4.170 0.000 0.000 0.248 59 I C 1.126 177.166 176.117 -0.129 0.000 1.111 59 I CA 1.180 62.321 61.300 -0.266 0.000 1.382 59 I CB -0.307 37.401 38.000 -0.485 0.000 1.060 59 I HN 0.304 nan 8.210 nan 0.000 0.418 60 V N 0.458 120.331 119.914 -0.069 0.000 3.170 60 V HA 0.145 4.265 4.120 0.000 0.000 0.354 60 V C 0.722 176.740 176.094 -0.125 0.000 1.350 60 V CA -0.036 62.187 62.300 -0.129 0.000 1.244 60 V CB -0.636 31.033 31.823 -0.257 0.000 1.222 60 V HN 0.469 nan 8.190 nan 0.000 0.478 61 S N 1.053 116.722 115.700 -0.051 0.000 3.631 61 S HA -0.173 4.297 4.470 0.000 0.000 0.366 61 S C 0.708 175.304 174.600 -0.007 0.000 0.993 61 S CA 1.029 59.206 58.200 -0.038 0.000 1.167 61 S CB -1.709 61.454 63.200 -0.062 0.000 0.909 61 S HN 0.948 nan 8.310 nan 0.000 0.478 62 T N -1.235 113.359 114.554 0.066 0.000 2.912 62 T HA 0.691 5.041 4.350 0.000 0.000 0.280 62 T C 1.316 176.061 174.700 0.075 0.000 0.989 62 T CA -1.104 61.049 62.100 0.089 0.000 0.995 62 T CB 0.921 69.876 68.868 0.145 0.000 1.077 62 T HN 0.134 nan 8.240 nan 0.000 0.531 63 L N -0.539 120.609 121.223 -0.125 0.000 2.492 63 L HA 0.212 4.552 4.340 0.000 0.000 0.223 63 L C -0.344 176.249 176.870 -0.461 0.000 1.132 63 L CA 0.590 55.194 54.840 -0.393 0.000 0.850 63 L CB -0.308 41.280 42.059 -0.785 0.000 0.966 63 L HN 0.633 nan 8.230 nan 0.000 0.454 64 Y N -1.937 118.406 120.300 0.073 0.000 2.588 64 Y HA 0.438 4.988 4.550 0.000 0.000 0.343 64 Y C -2.443 173.062 175.900 -0.660 0.000 1.065 64 Y CA -2.959 55.015 58.100 -0.210 0.000 1.038 64 Y CB 0.782 39.214 38.460 -0.048 0.000 1.297 64 Y HN -0.268 nan 8.280 nan 0.000 0.467 65 P HA 0.087 nan 4.420 nan 0.000 0.271 65 P C -0.342 176.841 177.300 -0.194 0.000 1.218 65 P CA 0.087 62.707 63.100 -0.800 0.000 0.780 65 P CB 1.620 32.941 31.700 -0.632 0.000 0.901 66 T N -0.242 114.201 114.554 -0.184 0.000 2.905 66 T HA 0.278 4.628 4.350 0.000 0.000 0.283 66 T C 1.595 176.116 174.700 -0.298 0.000 1.031 66 T CA -0.036 62.057 62.100 -0.010 0.000 1.002 66 T CB 0.535 69.498 68.868 0.158 0.000 1.200 66 T HN 0.366 nan 8.240 nan 0.000 0.560 67 S N 0.336 115.942 115.700 -0.156 0.000 2.419 67 S HA -0.100 4.370 4.470 0.000 0.000 0.233 67 S C 1.884 176.212 174.600 -0.453 0.000 1.016 67 S CA 1.849 59.803 58.200 -0.409 0.000 0.974 67 S CB -1.012 62.091 63.200 -0.162 0.000 0.786 67 S HN 0.764 nan 8.310 nan 0.000 0.492 68 T N 2.600 117.087 114.554 -0.113 0.000 2.746 68 T HA -0.111 4.239 4.350 0.000 0.000 0.267 68 T C 1.451 176.146 174.700 -0.008 0.000 1.039 68 T CA 1.568 63.679 62.100 0.019 0.000 1.142 68 T CB -0.568 68.357 68.868 0.095 0.000 0.866 68 T HN 0.510 nan 8.240 nan 0.000 0.444 69 D N 0.793 121.172 120.400 -0.035 0.000 2.117 69 D HA -0.073 4.567 4.640 0.000 0.000 0.197 69 D C 2.252 178.611 176.300 0.098 0.000 0.987 69 D CA 0.996 55.099 54.000 0.170 0.000 0.829 69 D CB -0.117 40.762 40.800 0.132 0.000 0.961 69 D HN 0.247 nan 8.370 nan 0.000 0.460 70 V N 1.552 121.316 119.914 -0.250 0.000 2.379 70 V HA -0.191 3.929 4.120 0.000 0.000 0.245 70 V C 2.245 178.371 176.094 0.053 0.000 1.044 70 V CA 1.425 63.591 62.300 -0.224 0.000 1.036 70 V CB -0.628 30.874 31.823 -0.535 0.000 0.664 70 V HN 0.200 nan 8.190 nan 0.000 0.453 71 H N 0.053 119.153 119.070 0.050 0.000 2.352 71 H HA -0.081 4.476 4.556 0.000 0.000 0.299 71 H C 2.351 177.756 175.328 0.127 0.000 1.097 71 H CA 1.752 57.852 56.048 0.088 0.000 1.311 71 H CB -0.625 29.187 29.762 0.083 0.000 1.377 71 H HN 0.317 nan 8.280 nan 0.000 0.504 72 V N 0.951 121.037 119.914 0.287 0.000 2.548 72 V HA -0.185 3.935 4.120 0.000 0.000 0.249 72 V C 2.284 178.591 176.094 0.354 0.000 1.055 72 V CA 1.284 63.730 62.300 0.244 0.000 1.065 72 V CB -0.803 31.046 31.823 0.042 0.000 0.681 72 V HN 0.199 nan 8.190 nan 0.000 0.462 73 F N 1.614 121.739 119.950 0.292 0.000 2.171 73 F HA -0.151 4.376 4.527 0.000 0.000 0.300 73 F C 2.333 178.159 175.800 0.044 0.000 1.090 73 F CA 1.792 59.849 58.000 0.095 0.000 1.293 73 F CB -0.239 38.603 39.000 -0.265 0.000 1.013 73 F HN 0.223 nan 8.300 nan 0.000 0.486 74 E N -0.237 119.953 120.200 -0.018 0.000 2.085 74 E HA -0.199 4.151 4.350 0.000 0.000 0.194 74 E C 2.280 178.791 176.600 -0.148 0.000 0.994 74 E CA 1.804 58.142 56.400 -0.103 0.000 0.801 74 E CB -0.363 29.371 29.700 0.056 0.000 0.743 74 E HN 0.371 nan 8.360 nan 0.000 0.453 75 V N 0.582 120.464 119.914 -0.055 0.000 2.685 75 V HA -0.018 4.102 4.120 0.000 0.000 0.244 75 V C 2.151 178.211 176.094 -0.057 0.000 1.054 75 V CA 1.267 63.548 62.300 -0.033 0.000 1.076 75 V CB -0.110 31.732 31.823 0.032 0.000 0.725 75 V HN 0.238 nan 8.190 nan 0.000 0.467 76 A N 0.192 122.993 122.820 -0.032 0.000 1.929 76 A HA -0.110 4.210 4.320 0.000 0.000 0.216 76 A C 2.094 179.622 177.584 -0.093 0.000 1.176 76 A CA 1.681 53.720 52.037 0.004 0.000 0.628 76 A CB -0.458 18.655 19.000 0.189 0.000 0.816 76 A HN 0.412 nan 8.150 nan 0.000 0.444 77 L N 1.008 122.045 121.223 -0.309 0.000 1.955 77 L HA -0.084 4.256 4.340 0.000 0.000 0.213 77 L C -0.645 176.108 176.870 -0.195 0.000 1.072 77 L CA 2.878 57.496 54.840 -0.371 0.000 0.755 77 L CB -1.401 40.145 42.059 -0.855 0.000 0.888 77 L HN 0.196 nan 8.230 nan 0.000 0.432 78 P HA -0.181 nan 4.420 nan 0.000 0.216 78 P C 2.083 179.341 177.300 -0.070 0.000 1.153 78 P CA 2.910 65.948 63.100 -0.104 0.000 0.858 78 P CB -0.474 31.172 31.700 -0.090 0.000 0.789 79 L N 0.018 121.198 121.223 -0.071 0.000 2.017 79 L HA -0.146 4.194 4.340 0.000 0.000 0.208 79 L C 2.745 179.568 176.870 -0.078 0.000 1.073 79 L CA 2.080 56.883 54.840 -0.061 0.000 0.745 79 L CB -2.279 39.747 42.059 -0.055 0.000 0.894 79 L HN -0.114 nan 8.230 nan 0.000 0.432 80 I N -0.557 119.956 120.570 -0.094 0.000 2.208 80 I HA -0.286 3.884 4.170 0.000 0.000 0.245 80 I C 2.717 178.822 176.117 -0.020 0.000 1.097 80 I CA 1.920 63.164 61.300 -0.092 0.000 1.363 80 I CB -1.165 36.799 38.000 -0.060 0.000 1.051 80 I HN 0.511 nan 8.210 nan 0.000 0.413 81 K N 0.396 120.787 120.400 -0.014 0.000 2.057 81 K HA -0.196 4.124 4.320 0.000 0.000 0.207 81 K C 1.739 178.344 176.600 0.008 0.000 1.049 81 K CA 1.487 57.780 56.287 0.011 0.000 0.931 81 K CB -0.148 32.350 32.500 -0.004 0.000 0.714 81 K HN 0.251 nan 8.250 nan 0.000 0.440 82 D N 1.102 121.496 120.400 -0.010 0.000 2.104 82 D HA -0.154 4.486 4.640 0.000 0.000 0.194 82 D C 1.909 178.211 176.300 0.003 0.000 0.994 82 D CA 1.031 55.028 54.000 -0.006 0.000 0.830 82 D CB -0.191 40.600 40.800 -0.014 0.000 0.959 82 D HN 0.112 nan 8.370 nan 0.000 0.452 83 L N 0.097 121.318 121.223 -0.002 0.000 2.083 83 L HA -0.136 4.204 4.340 0.000 0.000 0.209 83 L C 2.492 179.386 176.870 0.040 0.000 1.083 83 L CA 0.525 55.378 54.840 0.022 0.000 0.752 83 L CB -0.221 41.844 42.059 0.010 0.000 0.899 83 L HN -0.038 nan 8.230 nan 0.000 0.433 84 V N -0.093 119.847 119.914 0.045 0.000 2.358 84 V HA -0.244 3.876 4.120 0.000 0.000 0.246 84 V C 2.704 178.805 176.094 0.012 0.000 1.047 84 V CA 1.723 64.047 62.300 0.040 0.000 1.035 84 V CB -0.724 31.160 31.823 0.100 0.000 0.658 84 V HN 0.469 nan 8.190 nan 0.000 0.452 85 A N 0.519 123.349 122.820 0.017 0.000 1.972 85 A HA -0.163 4.157 4.320 0.000 0.000 0.219 85 A C 2.331 179.916 177.584 0.002 0.000 1.169 85 A CA 2.041 54.083 52.037 0.009 0.000 0.635 85 A CB -0.506 18.501 19.000 0.011 0.000 0.810 85 A HN 0.687 nan 8.150 nan 0.000 0.446 86 S N -0.894 114.809 115.700 0.005 0.000 2.577 86 S HA 0.203 4.673 4.470 0.000 0.000 0.219 86 S C 0.759 175.360 174.600 0.001 0.000 0.962 86 S CA 0.446 58.648 58.200 0.004 0.000 0.921 86 S CB -0.584 62.622 63.200 0.009 0.000 0.789 86 S HN 0.422 nan 8.310 nan 0.000 0.497 87 S N 1.683 117.379 115.700 -0.007 0.000 2.552 87 S HA 0.162 4.632 4.470 0.000 0.000 0.289 87 S C 1.161 175.746 174.600 -0.026 0.000 1.304 87 S CA -0.463 57.727 58.200 -0.017 0.000 1.063 87 S CB 0.388 63.558 63.200 -0.050 0.000 0.848 87 S HN 0.317 nan 8.310 nan 0.000 0.499 88 K N 2.643 123.030 120.400 -0.021 0.000 2.365 88 K HA 0.072 4.392 4.320 0.000 0.000 0.199 88 K C 0.075 176.653 176.600 -0.036 0.000 1.045 88 K CA 0.691 56.964 56.287 -0.023 0.000 0.962 88 K CB -0.428 32.062 32.500 -0.015 0.000 0.759 88 K HN 0.815 nan 8.250 nan 0.000 0.469 89 D N -1.156 119.212 120.400 -0.053 0.000 2.548 89 D HA 0.078 4.718 4.640 0.000 0.000 0.214 89 D C 0.478 176.704 176.300 -0.123 0.000 1.345 89 D CA -0.240 53.716 54.000 -0.072 0.000 0.945 89 D CB 1.164 41.932 40.800 -0.054 0.000 1.499 89 D HN -0.309 nan 8.370 nan 0.000 0.579 90 V N 3.785 123.591 119.914 -0.179 0.000 2.379 90 V HA -0.112 4.008 4.120 0.000 0.000 0.245 90 V C 2.356 178.144 176.094 -0.510 0.000 1.044 90 V CA 1.549 63.636 62.300 -0.355 0.000 1.036 90 V CB -0.485 31.113 31.823 -0.374 0.000 0.664 90 V HN 0.559 nan 8.190 nan 0.000 0.453 91 K N 1.253 121.473 120.400 -0.300 0.000 2.089 91 K HA -0.207 4.113 4.320 0.000 0.000 0.210 91 K C 2.207 178.760 176.600 -0.079 0.000 1.048 91 K CA 2.335 58.542 56.287 -0.133 0.000 0.926 91 K CB -0.796 31.682 32.500 -0.037 0.000 0.714 91 K HN 0.431 nan 8.250 nan 0.000 0.448 92 S N -0.433 115.213 115.700 -0.091 0.000 2.382 92 S HA -0.109 4.361 4.470 0.000 0.000 0.228 92 S C 1.871 176.429 174.600 -0.070 0.000 1.027 92 S CA 1.670 59.831 58.200 -0.065 0.000 0.991 92 S CB -0.501 62.662 63.200 -0.061 0.000 0.823 92 S HN 0.513 nan 8.310 nan 0.000 0.469 93 T N 1.212 115.717 114.554 -0.083 0.000 2.737 93 T HA -0.047 4.304 4.350 0.000 0.000 0.265 93 T C 1.461 176.245 174.700 0.139 0.000 1.038 93 T CA 1.144 63.251 62.100 0.012 0.000 1.144 93 T CB -0.556 68.330 68.868 0.030 0.000 0.866 93 T HN 0.508 nan 8.240 nan 0.000 0.434 94 Y N 1.386 121.719 120.300 0.055 0.000 2.151 94 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 94 Y C 3.104 178.993 175.900 -0.018 0.000 1.166 94 Y CA 0.802 58.929 58.100 0.044 0.000 1.163 94 Y CB -0.640 37.836 38.460 0.026 0.000 0.974 94 Y HN 0.191 nan 8.280 nan 0.000 0.511 95 T N -1.094 113.532 114.554 0.120 0.000 2.867 95 T HA -0.132 4.218 4.350 0.000 0.000 0.268 95 T C 1.742 176.388 174.700 -0.089 0.000 1.057 95 T CA 1.682 63.788 62.100 0.009 0.000 1.136 95 T CB -0.338 68.527 68.868 -0.005 0.000 0.874 95 T HN 0.352 nan 8.240 nan 0.000 0.466 96 T N 0.516 114.968 114.554 -0.170 0.000 2.951 96 T HA -0.010 4.340 4.350 0.000 0.000 0.268 96 T C 0.421 174.785 174.700 -0.559 0.000 1.073 96 T CA 0.894 62.747 62.100 -0.411 0.000 1.134 96 T CB -0.207 68.289 68.868 -0.620 0.000 0.884 96 T HN 0.536 nan 8.240 nan 0.000 0.479 97 Y N 0.040 120.344 120.300 0.007 0.000 2.634 97 Y HA 0.449 4.999 4.550 0.000 0.000 0.292 97 Y C 1.594 177.448 175.900 -0.076 0.000 0.996 97 Y CA -0.876 57.222 58.100 -0.003 0.000 1.165 97 Y CB 0.174 38.671 38.460 0.061 0.000 1.194 97 Y HN -0.098 nan 8.280 nan 0.000 0.585 98 R N -0.164 120.233 120.500 -0.171 0.000 2.091 98 R HA -0.160 4.180 4.340 0.000 0.000 0.238 98 R C 1.545 177.681 176.300 -0.273 0.000 1.136 98 R CA 1.816 57.747 56.100 -0.281 0.000 0.959 98 R CB -0.013 30.000 30.300 -0.479 0.000 0.856 98 R HN 0.485 nan 8.270 nan 0.000 0.437 99 H N -0.373 118.752 119.070 0.092 0.000 2.403 99 H HA -0.013 4.543 4.556 0.000 0.000 0.298 99 H C 2.219 177.613 175.328 0.111 0.000 1.059 99 H CA 1.225 57.312 56.048 0.065 0.000 1.363 99 H CB -0.240 29.530 29.762 0.013 0.000 1.410 99 H HN 0.227 nan 8.280 nan 0.000 0.528 100 I N 0.953 121.640 120.570 0.194 0.000 2.194 100 I HA -0.279 3.891 4.170 0.000 0.000 0.246 100 I C 2.353 178.669 176.117 0.332 0.000 1.093 100 I CA 1.184 62.637 61.300 0.255 0.000 1.355 100 I CB -0.270 37.854 38.000 0.206 0.000 1.046 100 I HN 0.114 nan 8.210 nan 0.000 0.413 101 L N 0.025 121.372 121.223 0.207 0.000 2.109 101 L HA -0.156 4.184 4.340 0.000 0.000 0.207 101 L C 2.761 179.717 176.870 0.142 0.000 1.086 101 L CA 0.949 55.879 54.840 0.151 0.000 0.760 101 L CB -0.624 41.465 42.059 0.051 0.000 0.910 101 L HN 0.259 nan 8.230 nan 0.000 0.437 102 R N 0.057 120.645 120.500 0.147 0.000 2.083 102 R HA -0.260 4.080 4.340 0.000 0.000 0.237 102 R C 2.267 178.698 176.300 0.217 0.000 1.137 102 R CA 2.276 58.463 56.100 0.144 0.000 0.951 102 R CB -0.490 29.891 30.300 0.136 0.000 0.851 102 R HN 0.468 nan 8.270 nan 0.000 0.434 103 W N 0.862 122.196 121.300 0.057 0.000 2.476 103 W HA 0.013 4.673 4.660 0.000 0.000 0.281 103 W C 1.567 178.162 176.519 0.127 0.000 1.230 103 W CA 0.701 58.086 57.345 0.066 0.000 1.287 103 W CB -0.072 29.401 29.460 0.022 0.000 1.108 103 W HN 0.018 nan 8.180 nan 0.000 0.567 104 I N 0.749 121.443 120.570 0.205 0.000 2.142 104 I HA -0.311 3.859 4.170 0.000 0.000 0.240 104 I C 2.328 178.440 176.117 -0.007 0.000 1.078 104 I CA 2.065 63.412 61.300 0.079 0.000 1.343 104 I CB -0.691 37.450 38.000 0.235 0.000 1.046 104 I HN -0.080 nan 8.210 nan 0.000 0.405 105 D N 0.169 120.597 120.400 0.046 0.000 2.116 105 D HA -0.293 4.347 4.640 0.000 0.000 0.193 105 D C 2.053 178.329 176.300 -0.039 0.000 0.998 105 D CA 1.627 55.632 54.000 0.007 0.000 0.836 105 D CB -0.243 40.572 40.800 0.025 0.000 0.951 105 D HN 0.368 nan 8.370 nan 0.000 0.449 106 Y N 0.001 120.229 120.300 -0.120 0.000 2.070 106 Y HA -0.233 4.317 4.550 0.000 0.000 0.280 106 Y C 2.322 178.054 175.900 -0.281 0.000 1.148 106 Y CA 1.869 59.889 58.100 -0.134 0.000 1.125 106 Y CB -0.195 38.232 38.460 -0.055 0.000 0.975 106 Y HN -0.049 nan 8.280 nan 0.000 0.492 107 M N 0.559 119.980 119.600 -0.299 0.000 2.229 107 M HA -0.214 4.266 4.480 0.000 0.000 0.264 107 M C 2.135 177.949 176.300 -0.809 0.000 1.063 107 M CA 1.863 56.722 55.300 -0.736 0.000 1.114 107 M CB -1.276 30.362 32.600 -1.603 0.000 1.387 107 M HN 0.611 nan 8.290 nan 0.000 0.420 108 Q N -0.747 118.716 119.800 -0.562 0.000 2.245 108 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 108 Q C 1.306 177.200 176.000 -0.177 0.000 0.955 108 Q CA 1.482 57.140 55.803 -0.241 0.000 0.870 108 Q CB -0.452 28.310 28.738 0.040 0.000 0.945 108 Q HN 0.467 nan 8.270 nan 0.000 0.461 109 N N 0.945 119.514 118.700 -0.218 0.000 2.207 109 N HA -0.070 4.670 4.740 0.000 0.000 0.182 109 N C 1.611 176.986 175.510 -0.225 0.000 1.020 109 N CA 0.855 53.787 53.050 -0.197 0.000 0.858 109 N CB -0.085 38.276 38.487 -0.209 0.000 0.991 109 N HN 0.130 nan 8.380 nan 0.000 0.427 110 L N 0.743 121.772 121.223 -0.324 0.000 2.013 110 L HA -0.066 4.274 4.340 0.000 0.000 0.212 110 L C 1.266 178.053 176.870 -0.138 0.000 1.073 110 L CA 1.686 56.377 54.840 -0.247 0.000 0.753 110 L CB -0.276 41.647 42.059 -0.228 0.000 0.890 110 L HN 0.219 nan 8.230 nan 0.000 0.432 111 L N -0.572 120.556 121.223 -0.158 0.000 2.611 111 L HA 0.094 4.434 4.340 0.000 0.000 0.229 111 L C 0.392 177.239 176.870 -0.038 0.000 1.137 111 L CA 0.010 54.806 54.840 -0.073 0.000 0.901 111 L CB -0.476 41.533 42.059 -0.084 0.000 1.098 111 L HN 0.324 nan 8.230 nan 0.000 0.456 112 E N -0.119 120.044 120.200 -0.062 0.000 2.269 112 E HA -0.186 4.164 4.350 0.000 0.000 0.223 112 E C -0.084 176.513 176.600 -0.005 0.000 1.244 112 E CA -0.139 56.240 56.400 -0.036 0.000 0.713 112 E CB -1.443 28.240 29.700 -0.029 0.000 1.178 112 E HN 0.170 nan 8.360 nan 0.000 0.370 113 V N 0.852 120.771 119.914 0.010 0.000 2.872 113 V HA 0.188 4.308 4.120 0.000 0.000 0.307 113 V C 1.411 177.520 176.094 0.025 0.000 1.072 113 V CA 0.954 63.282 62.300 0.046 0.000 1.148 113 V CB 1.194 33.081 31.823 0.106 0.000 0.954 113 V HN 0.515 nan 8.190 nan 0.000 0.490 114 S N 2.329 118.044 115.700 0.026 0.000 2.563 114 S HA 0.119 4.589 4.470 0.000 0.000 0.284 114 S C 0.964 175.573 174.600 0.014 0.000 1.331 114 S CA 0.507 58.716 58.200 0.016 0.000 1.047 114 S CB 0.089 63.298 63.200 0.015 0.000 0.859 114 S HN 0.968 nan 8.310 nan 0.000 0.514 115 S N 2.229 117.934 115.700 0.008 0.000 3.870 115 S HA 0.364 4.834 4.470 0.000 0.000 0.198 115 S C 0.736 175.342 174.600 0.010 0.000 1.336 115 S CA 0.554 58.758 58.200 0.008 0.000 1.049 115 S CB -0.973 62.229 63.200 0.003 0.000 1.412 115 S HN 0.784 nan 8.310 nan 0.000 0.448 116 T N -0.011 114.550 114.554 0.013 0.000 3.904 116 T HA 0.053 4.403 4.350 0.000 0.000 0.301 116 T C 0.434 175.142 174.700 0.013 0.000 0.910 116 T CA -0.146 61.961 62.100 0.012 0.000 1.207 116 T CB -0.306 68.567 68.868 0.010 0.000 1.036 116 T HN 0.381 nan 8.240 nan 0.000 0.462 117 D N 1.500 121.908 120.400 0.015 0.000 2.339 117 D HA 0.153 4.793 4.640 0.000 0.000 0.217 117 D C 0.540 176.852 176.300 0.020 0.000 1.050 117 D CA 0.275 54.281 54.000 0.011 0.000 0.856 117 D CB 0.531 41.337 40.800 0.010 0.000 0.922 117 D HN 0.358 nan 8.370 nan 0.000 0.518 118 K N 1.016 121.435 120.400 0.031 0.000 2.258 118 K HA 0.212 4.532 4.320 0.000 0.000 0.264 118 K C 0.118 176.741 176.600 0.038 0.000 1.007 118 K CA -0.421 55.893 56.287 0.045 0.000 0.941 118 K CB 1.416 33.937 32.500 0.035 0.000 0.966 118 K HN 0.010 nan 8.250 nan 0.000 0.480 119 L N 2.415 123.668 121.223 0.050 0.000 2.281 119 L HA 0.170 4.510 4.340 0.000 0.000 0.285 119 L C 0.430 177.324 176.870 0.040 0.000 1.074 119 L CA 0.197 55.067 54.840 0.050 0.000 0.817 119 L CB 0.535 42.631 42.059 0.063 0.000 1.168 119 L HN 0.800 nan 8.230 nan 0.000 0.434 120 E N 4.504 124.731 120.200 0.045 0.000 2.849 120 E HA 0.813 5.163 4.350 0.000 0.000 0.257 120 E C -0.136 176.474 176.600 0.016 0.000 1.306 120 E CA 0.408 56.827 56.400 0.031 0.000 1.058 120 E CB 0.760 30.485 29.700 0.041 0.000 1.249 120 E HN 1.164 nan 8.360 nan 0.000 0.638 121 I N 0.000 120.569 120.570 -0.001 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 121 I CB 0.000 37.907 38.000 -0.154 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494