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 2chs_1_E DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.305 176.300 0.008 0.000 1.140 2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 2 M CB 0.000 32.607 32.600 0.011 0.000 1.302 3 I N -3.437 117.140 120.570 0.011 0.000 2.545 3 I HA 0.759 nan 4.170 nan 0.000 0.292 3 I C -1.813 174.317 176.117 0.021 0.000 1.040 3 I CA -1.070 60.238 61.300 0.013 0.000 1.068 3 I CB 3.134 41.139 38.000 0.009 0.000 1.251 3 I HN -0.012 8.206 8.210 0.013 0.000 0.424 4 R N 3.613 124.129 120.500 0.027 0.000 2.837 4 R HA 0.455 nan 4.340 nan 0.000 0.271 4 R C -1.210 175.120 176.300 0.051 0.000 0.993 4 R CA -1.671 54.453 56.100 0.039 0.000 0.931 4 R CB 4.572 34.895 30.300 0.038 0.000 1.206 4 R HN 0.691 8.976 8.270 0.024 0.000 0.474 5 G N -0.257 108.586 108.800 0.072 0.000 2.356 5 G HA2 0.655 nan 3.960 nan 0.000 0.298 5 G HA3 0.655 nan 3.960 nan 0.000 0.298 5 G C -1.785 173.200 174.900 0.141 0.000 1.145 5 G CA -1.188 43.963 45.100 0.085 0.000 0.850 5 G HN 0.235 8.571 8.290 0.076 0.000 0.487 6 I N 2.362 123.007 120.570 0.125 0.000 2.389 6 I HA 0.373 nan 4.170 nan 0.000 0.288 6 I C -1.061 175.144 176.117 0.148 0.000 0.999 6 I CA -0.866 60.538 61.300 0.173 0.000 1.129 6 I CB 1.704 39.744 38.000 0.067 0.000 1.288 6 I HN 0.832 8.986 8.210 0.092 0.111 0.444 7 R N 6.363 126.998 120.500 0.225 0.000 2.457 7 R HA 0.685 nan 4.340 nan 0.000 0.284 7 R C -0.831 175.411 176.300 -0.096 0.000 1.024 7 R CA -2.383 53.727 56.100 0.017 0.000 1.025 7 R CB 1.526 31.762 30.300 -0.107 0.000 1.063 7 R HN 0.060 8.691 8.270 0.602 0.000 0.493 8 G N -1.611 107.074 108.800 -0.192 0.000 2.692 8 G HA2 0.823 nan 3.960 nan 0.000 0.291 8 G HA3 0.823 nan 3.960 nan 0.000 0.291 8 G C -3.216 171.505 174.900 -0.299 0.000 1.423 8 G CA -0.163 44.729 45.100 -0.347 0.000 0.843 8 G HN -0.102 8.114 8.290 -0.124 0.000 0.486 9 A N -1.606 121.020 122.820 -0.323 0.000 2.574 9 A HA 0.975 nan 4.320 nan 0.000 0.297 9 A C -2.723 174.835 177.584 -0.043 0.000 1.062 9 A CA -0.631 51.350 52.037 -0.093 0.000 0.686 9 A CB 3.265 22.311 19.000 0.076 0.000 1.285 9 A HN 0.514 8.397 8.150 -0.444 0.000 0.403 10 T N -0.598 113.950 114.554 -0.010 0.000 2.754 10 T HA 0.656 nan 4.350 nan 0.000 0.296 10 T C -2.365 172.340 174.700 0.007 0.000 1.205 10 T CA -1.601 60.499 62.100 0.000 0.000 1.009 10 T CB 2.744 71.597 68.868 -0.024 0.000 1.368 10 T HN 0.492 8.727 8.240 -0.009 0.000 0.509 11 T N -2.469 112.088 114.554 0.004 0.000 2.906 11 T HA 0.837 nan 4.350 nan 0.000 0.295 11 T C -1.223 173.472 174.700 -0.009 0.000 1.075 11 T CA -2.193 59.907 62.100 -0.001 0.000 1.005 11 T CB 3.065 71.936 68.868 0.005 0.000 1.136 11 T HN -0.227 8.014 8.240 0.002 0.000 0.498 12 V N -6.732 113.174 119.914 -0.014 0.000 2.769 12 V HA 0.617 nan 4.120 nan 0.000 0.312 12 V C -0.530 175.556 176.094 -0.013 0.000 1.058 12 V CA -3.215 59.075 62.300 -0.016 0.000 0.952 12 V CB 1.841 33.650 31.823 -0.023 0.000 1.019 12 V HN 0.332 8.513 8.190 -0.015 0.000 0.445 13 E N 2.784 122.977 120.200 -0.012 0.000 2.230 13 E HA -0.216 nan 4.350 nan 0.000 0.192 13 E C -0.777 175.817 176.600 -0.010 0.000 0.987 13 E CA 1.936 58.330 56.400 -0.009 0.000 0.841 13 E CB 0.862 30.557 29.700 -0.007 0.000 0.783 13 E HN 0.222 8.919 8.360 -0.012 -0.344 0.481 14 R N -3.076 117.416 120.500 -0.012 0.000 2.698 14 R HA 0.158 nan 4.340 nan 0.000 0.275 14 R C -2.018 174.272 176.300 -0.017 0.000 1.001 14 R CA -1.503 54.591 56.100 -0.011 0.000 0.896 14 R CB 3.172 33.467 30.300 -0.009 0.000 1.218 14 R HN -0.736 7.492 8.270 -0.014 0.033 0.462 15 D N 2.600 122.990 120.400 -0.016 0.000 2.498 15 D HA -0.039 nan 4.640 nan 0.000 0.229 15 D C -1.324 174.965 176.300 -0.017 0.000 1.188 15 D CA -0.065 53.921 54.000 -0.023 0.000 1.028 15 D CB -0.703 40.086 40.800 -0.017 0.000 1.087 15 D HN 0.210 8.574 8.370 -0.009 0.000 0.510 16 T N 5.813 120.355 114.554 -0.021 0.000 2.886 16 T HA 0.238 nan 4.350 nan 0.000 0.292 16 T C -0.438 174.249 174.700 -0.021 0.000 1.012 16 T CA -0.654 61.435 62.100 -0.017 0.000 0.982 16 T CB 3.233 72.093 68.868 -0.013 0.000 1.018 16 T HN -0.356 7.842 8.240 -0.024 0.027 0.451 17 E N 6.712 126.900 120.200 -0.020 0.000 2.097 17 E HA -0.508 nan 4.350 nan 0.000 0.196 17 E C 1.423 178.013 176.600 -0.016 0.000 1.000 17 E CA 4.623 61.011 56.400 -0.019 0.000 0.804 17 E CB 0.025 29.716 29.700 -0.015 0.000 0.740 17 E HN 0.599 8.948 8.360 -0.019 0.000 0.454 18 E N -2.616 117.576 120.200 -0.014 0.000 2.150 18 E HA -0.273 nan 4.350 nan 0.000 0.193 18 E C 2.329 178.919 176.600 -0.017 0.000 0.985 18 E CA 2.890 59.282 56.400 -0.014 0.000 0.814 18 E CB -0.336 29.357 29.700 -0.012 0.000 0.752 18 E HN 0.337 8.689 8.360 -0.013 0.000 0.466 19 E N 0.056 120.246 120.200 -0.017 0.000 2.112 19 E HA -0.170 nan 4.350 nan 0.000 0.190 19 E C 2.220 178.807 176.600 -0.022 0.000 0.979 19 E CA 2.281 58.669 56.400 -0.019 0.000 0.814 19 E CB -0.304 29.386 29.700 -0.017 0.000 0.762 19 E HN -0.588 7.618 8.360 -0.017 0.143 0.460 20 I N 0.389 120.944 120.570 -0.024 0.000 2.163 20 I HA -0.458 nan 4.170 nan 0.000 0.240 20 I C 2.040 178.144 176.117 -0.023 0.000 1.081 20 I CA 4.335 65.620 61.300 -0.025 0.000 1.353 20 I CB 0.090 38.072 38.000 -0.029 0.000 1.054 20 I HN 0.235 8.431 8.210 -0.023 0.000 0.407 21 L N -2.121 119.090 121.223 -0.020 0.000 2.046 21 L HA -0.463 nan 4.340 nan 0.000 0.208 21 L C 2.111 178.961 176.870 -0.033 0.000 1.077 21 L CA 3.389 58.216 54.840 -0.022 0.000 0.747 21 L CB -0.872 41.177 42.059 -0.017 0.000 0.896 21 L HN 0.158 8.377 8.230 -0.018 0.000 0.432 22 Q N -0.505 119.277 119.800 -0.030 0.000 2.050 22 Q HA -0.354 nan 4.340 nan 0.000 0.202 22 Q C 2.434 178.412 176.000 -0.038 0.000 0.980 22 Q CA 3.541 59.324 55.803 -0.034 0.000 0.840 22 Q CB -0.158 28.564 28.738 -0.026 0.000 0.898 22 Q HN -0.466 7.789 8.270 -0.025 0.000 0.424 23 K N -1.607 118.773 120.400 -0.034 0.000 2.155 23 K HA -0.189 nan 4.320 nan 0.000 0.203 23 K C 2.739 179.313 176.600 -0.045 0.000 1.052 23 K CA 2.418 58.684 56.287 -0.035 0.000 0.948 23 K CB -0.364 32.120 32.500 -0.027 0.000 0.728 23 K HN -0.211 8.021 8.250 -0.029 0.000 0.448 24 T N 3.314 117.840 114.554 -0.046 0.000 2.737 24 T HA -0.237 nan 4.350 nan 0.000 0.265 24 T C 1.491 176.142 174.700 -0.081 0.000 1.038 24 T CA 5.095 67.162 62.100 -0.056 0.000 1.144 24 T CB -0.488 68.354 68.868 -0.043 0.000 0.866 24 T HN -0.108 8.109 8.240 -0.039 0.000 0.434 25 K N 1.387 121.738 120.400 -0.082 0.000 2.063 25 K HA -0.478 nan 4.320 nan 0.000 0.208 25 K C 1.980 178.513 176.600 -0.111 0.000 1.048 25 K CA 3.647 59.868 56.287 -0.109 0.000 0.928 25 K CB -0.173 32.273 32.500 -0.090 0.000 0.713 25 K HN 0.079 8.182 8.250 -0.065 0.107 0.442 26 Q N -2.532 117.219 119.800 -0.081 0.000 2.124 26 Q HA -0.317 nan 4.340 nan 0.000 0.202 26 Q C 2.623 178.575 176.000 -0.080 0.000 0.977 26 Q CA 2.814 58.574 55.803 -0.072 0.000 0.850 26 Q CB -0.125 28.582 28.738 -0.052 0.000 0.901 26 Q HN -0.197 8.032 8.270 -0.069 0.000 0.429 27 L N 0.270 121.443 121.223 -0.084 0.000 2.072 27 L HA -0.210 nan 4.340 nan 0.000 0.205 27 L C 0.997 177.798 176.870 -0.116 0.000 1.079 27 L CA 2.786 57.571 54.840 -0.091 0.000 0.752 27 L CB -0.351 41.657 42.059 -0.086 0.000 0.906 27 L HN -0.624 7.458 8.230 -0.079 0.101 0.436 28 L N -1.647 119.489 121.223 -0.145 0.000 2.046 28 L HA -0.531 nan 4.340 nan 0.000 0.208 28 L C 2.177 178.922 176.870 -0.209 0.000 1.077 28 L CA 3.704 58.421 54.840 -0.204 0.000 0.747 28 L CB -0.803 41.073 42.059 -0.305 0.000 0.896 28 L HN 0.234 8.381 8.230 -0.137 0.000 0.432 29 E N -1.075 119.017 120.200 -0.179 0.000 2.110 29 E HA -0.410 nan 4.350 nan 0.000 0.193 29 E C 2.463 179.002 176.600 -0.102 0.000 0.988 29 E CA 3.410 59.724 56.400 -0.143 0.000 0.804 29 E CB -0.382 29.250 29.700 -0.112 0.000 0.745 29 E HN 0.202 8.463 8.360 -0.166 0.000 0.458 30 K N 0.009 120.354 120.400 -0.092 0.000 2.025 30 K HA -0.206 nan 4.320 nan 0.000 0.207 30 K C 2.188 178.737 176.600 -0.086 0.000 1.049 30 K CA 2.336 58.577 56.287 -0.077 0.000 0.933 30 K CB -0.444 32.015 32.500 -0.067 0.000 0.714 30 K HN -0.654 7.539 8.250 -0.096 0.000 0.438 31 I N 0.279 120.793 120.570 -0.093 0.000 2.118 31 I HA -0.598 nan 4.170 nan 0.000 0.241 31 I C 1.976 178.049 176.117 -0.074 0.000 1.070 31 I CA 4.417 65.667 61.300 -0.084 0.000 1.327 31 I CB 0.004 37.961 38.000 -0.072 0.000 1.034 31 I HN -0.155 7.994 8.210 -0.101 0.000 0.405 32 I N -1.698 118.836 120.570 -0.060 0.000 2.151 32 I HA -0.691 nan 4.170 nan 0.000 0.243 32 I C 1.757 177.844 176.117 -0.050 0.000 1.080 32 I CA 4.418 65.714 61.300 -0.008 0.000 1.339 32 I CB -0.366 37.630 38.000 -0.006 0.000 1.039 32 I HN 0.067 8.222 8.210 -0.091 0.000 0.409 33 E N -0.390 119.766 120.200 -0.072 0.000 2.031 33 E HA -0.329 nan 4.350 nan 0.000 0.193 33 E C 2.619 179.101 176.600 -0.197 0.000 0.994 33 E CA 3.295 59.648 56.400 -0.079 0.000 0.800 33 E CB -0.293 29.378 29.700 -0.049 0.000 0.752 33 E HN -0.424 7.815 8.360 -0.072 0.078 0.447 34 E N -2.813 117.275 120.200 -0.188 0.000 2.204 34 E HA -0.233 nan 4.350 nan 0.000 0.195 34 E C 1.268 177.628 176.600 -0.400 0.000 0.990 34 E CA 2.533 58.798 56.400 -0.225 0.000 0.821 34 E CB 0.263 29.884 29.700 -0.132 0.000 0.750 34 E HN -0.115 8.166 8.360 -0.131 0.000 0.477 35 N N -4.437 114.027 118.700 -0.393 0.000 2.177 35 N HA 0.117 nan 4.740 nan 0.000 0.218 35 N C -1.223 174.094 175.510 -0.320 0.000 1.182 35 N CA -0.129 52.717 53.050 -0.341 0.000 0.882 35 N CB 1.852 40.261 38.487 -0.130 0.000 1.052 35 N HN -0.455 7.735 8.380 -0.269 0.029 0.519 36 H N -5.064 114.024 119.070 0.031 0.000 2.770 36 H HA -0.342 nan 4.556 nan 0.000 0.309 36 H C -1.063 174.298 175.328 0.056 0.000 1.206 36 H CA 0.818 56.890 56.048 0.039 0.000 1.147 36 H CB -2.977 26.798 29.762 0.022 0.000 1.422 36 H HN -0.011 7.963 8.280 -0.510 0.000 0.420 37 T N 1.521 116.142 114.554 0.111 0.000 2.869 37 T HA 0.048 nan 4.350 nan 0.000 0.295 37 T C -0.605 174.194 174.700 0.165 0.000 0.987 37 T CA 1.038 63.219 62.100 0.135 0.000 1.109 37 T CB 0.549 69.523 68.868 0.177 0.000 0.932 37 T HN -0.524 7.763 8.240 0.079 0.000 0.518 38 K N 4.255 124.696 120.400 0.068 0.000 2.207 38 K HA 0.578 nan 4.320 nan 0.000 0.255 38 K C -0.122 176.353 176.600 -0.209 0.000 0.941 38 K CA -3.965 52.326 56.287 0.006 0.000 0.825 38 K CB -0.100 32.394 32.500 -0.011 0.000 1.119 38 K HN 0.132 8.402 8.250 0.033 0.000 0.430 39 P HA -0.237 nan 4.420 nan 0.000 0.216 39 P C 1.107 178.075 177.300 -0.553 0.000 1.153 39 P CA 2.627 65.113 63.100 -1.024 0.000 0.858 39 P CB 0.001 31.043 31.700 -1.096 0.000 0.789 40 E N -2.463 117.556 120.200 -0.301 0.000 2.401 40 E HA -0.198 nan 4.350 nan 0.000 0.199 40 E C 0.831 177.343 176.600 -0.146 0.000 1.023 40 E CA 1.956 58.246 56.400 -0.183 0.000 0.859 40 E CB -1.704 27.925 29.700 -0.117 0.000 0.780 40 E HN 0.532 8.734 8.360 -0.263 0.000 0.523 41 D N -0.951 119.358 120.400 -0.152 0.000 2.349 41 D HA 0.153 nan 4.640 nan 0.000 0.214 41 D C -1.187 175.055 176.300 -0.096 0.000 1.063 41 D CA 0.313 54.257 54.000 -0.094 0.000 0.847 41 D CB 0.865 41.632 40.800 -0.055 0.000 0.933 41 D HN -0.022 8.060 8.370 -0.196 0.171 0.513 42 V N 1.239 121.054 119.914 -0.164 0.000 2.432 42 V HA 0.052 nan 4.120 nan 0.000 0.271 42 V C 0.812 176.858 176.094 -0.079 0.000 1.046 42 V CA 0.832 63.063 62.300 -0.116 0.000 0.945 42 V CB 0.083 31.786 31.823 -0.201 0.000 0.992 42 V HN -0.454 7.425 8.190 -0.246 0.163 0.471 43 V N 8.544 128.439 119.914 -0.033 0.000 2.261 43 V HA -0.182 nan 4.120 nan 0.000 0.246 43 V C 0.003 176.093 176.094 -0.007 0.000 1.047 43 V CA 2.700 64.989 62.300 -0.019 0.000 1.015 43 V CB 0.328 32.148 31.823 -0.004 0.000 0.642 43 V HN 0.889 8.973 8.190 -0.019 0.094 0.446 44 Q N -7.778 112.029 119.800 0.012 0.000 2.907 44 Q HA 0.379 nan 4.340 nan 0.000 0.310 44 Q C -2.650 173.383 176.000 0.055 0.000 0.861 44 Q CA -0.689 55.131 55.803 0.028 0.000 0.769 44 Q CB 3.228 31.979 28.738 0.020 0.000 1.465 44 Q HN -0.762 7.518 8.270 0.018 0.000 0.449 45 M N 0.009 119.646 119.600 0.061 0.000 2.322 45 M HA 0.592 nan 4.480 nan 0.000 0.285 45 M C -2.684 173.644 176.300 0.046 0.000 1.119 45 M CA 0.015 55.359 55.300 0.072 0.000 0.953 45 M CB 4.233 36.907 32.600 0.123 0.000 1.701 45 M HN 0.124 8.444 8.290 0.051 0.000 0.479 46 L N 4.142 125.387 121.223 0.037 0.000 2.322 46 L HA 0.790 nan 4.340 nan 0.000 0.281 46 L C -1.775 175.109 176.870 0.025 0.000 1.014 46 L CA -1.024 53.831 54.840 0.025 0.000 0.815 46 L CB 1.844 43.916 42.059 0.022 0.000 1.247 46 L HN 0.608 8.862 8.230 0.040 0.000 0.421 47 L N 3.787 125.024 121.223 0.025 0.000 2.341 47 L HA 0.663 nan 4.340 nan 0.000 0.278 47 L C -1.474 175.415 176.870 0.033 0.000 1.005 47 L CA -0.972 53.883 54.840 0.025 0.000 0.818 47 L CB 2.150 44.226 42.059 0.027 0.000 1.259 47 L HN 0.702 8.947 8.230 0.024 0.000 0.418 48 S N 1.962 117.677 115.700 0.025 0.000 2.621 48 S HA 0.823 nan 4.470 nan 0.000 0.302 48 S C -1.676 172.934 174.600 0.017 0.000 1.093 48 S CA -2.113 56.103 58.200 0.027 0.000 1.017 48 S CB 2.813 66.026 63.200 0.021 0.000 1.077 48 S HN 0.872 9.191 8.310 0.016 0.000 0.517 49 A N -0.979 121.847 122.820 0.010 0.000 2.435 49 A HA 0.757 nan 4.320 nan 0.000 0.304 49 A C -1.289 176.276 177.584 -0.031 0.000 1.064 49 A CA -1.291 50.735 52.037 -0.019 0.000 0.727 49 A CB 3.055 22.033 19.000 -0.038 0.000 1.284 49 A HN -0.100 8.062 8.150 0.019 0.000 0.415 50 T N -1.410 113.118 114.554 -0.043 0.000 2.813 50 T HA 0.271 nan 4.350 nan 0.000 0.297 50 T C -0.487 174.166 174.700 -0.079 0.000 1.036 50 T CA -1.908 60.167 62.100 -0.041 0.000 1.044 50 T CB -1.327 67.522 68.868 -0.031 0.000 0.993 50 T HN 0.184 8.399 8.240 -0.043 0.000 0.535 51 P HA 0.063 nan 4.420 nan 0.000 0.242 51 P C -1.163 176.091 177.300 -0.077 0.000 1.197 51 P CA 1.466 64.542 63.100 -0.040 0.000 0.765 51 P CB -0.407 31.313 31.700 0.033 0.000 0.936 52 D N -3.312 117.014 120.400 -0.124 0.000 2.340 52 D HA -0.034 nan 4.640 nan 0.000 0.217 52 D C -0.877 175.251 176.300 -0.287 0.000 1.081 52 D CA -0.675 53.268 54.000 -0.095 0.000 0.842 52 D CB -0.682 40.102 40.800 -0.027 0.000 0.934 52 D HN 0.101 8.322 8.370 -0.109 0.084 0.511 53 L N -0.111 120.805 121.223 -0.512 0.000 2.319 53 L HA 0.229 nan 4.340 nan 0.000 0.281 53 L C -0.526 175.966 176.870 -0.630 0.000 1.005 53 L CA -0.667 53.931 54.840 -0.404 0.000 0.828 53 L CB 1.365 43.297 42.059 -0.212 0.000 1.227 53 L HN -0.639 7.240 8.230 -0.503 0.050 0.415 54 H N 4.678 123.701 119.070 -0.080 0.000 3.233 54 H HA 0.145 nan 4.556 nan 0.000 0.263 54 H C 0.500 175.743 175.328 -0.143 0.000 1.168 54 H CA 0.219 56.197 56.048 -0.116 0.000 1.159 54 H CB 1.456 31.167 29.762 -0.086 0.000 1.593 54 H HN 0.244 8.924 8.280 -0.128 -0.477 0.580 55 A N 0.845 123.637 122.820 -0.047 0.000 1.873 55 A HA -0.145 nan 4.320 nan 0.000 0.215 55 A C -1.002 176.522 177.584 -0.100 0.000 1.186 55 A CA 2.036 54.040 52.037 -0.054 0.000 0.616 55 A CB 0.750 19.727 19.000 -0.039 0.000 0.823 55 A HN -0.310 8.037 8.150 -0.068 -0.238 0.442 56 V N -4.375 115.459 119.914 -0.134 0.000 3.178 56 V HA 0.260 nan 4.120 nan 0.000 0.302 56 V C -1.922 174.069 176.094 -0.171 0.000 1.262 56 V CA -1.730 60.490 62.300 -0.134 0.000 1.030 56 V CB 2.957 34.759 31.823 -0.035 0.000 1.074 56 V HN -0.477 7.634 8.190 -0.133 0.000 0.438 57 F N 4.167 124.116 119.950 -0.003 0.000 2.504 57 F HA 0.353 nan 4.527 nan 0.000 0.369 57 F C -0.863 174.928 175.800 -0.015 0.000 1.082 57 F CA -1.861 56.135 58.000 -0.007 0.000 1.216 57 F CB 0.131 39.130 39.000 -0.001 0.000 1.108 57 F HN 0.155 8.469 8.300 0.024 0.000 0.554 58 P HA -0.251 nan 4.420 nan 0.000 0.221 58 P C -0.070 177.269 177.300 0.064 0.000 1.145 58 P CA 1.868 65.012 63.100 0.073 0.000 0.795 58 P CB -0.165 31.561 31.700 0.043 0.000 0.775 59 A N -2.749 120.126 122.820 0.092 0.000 2.125 59 A HA -0.222 nan 4.320 nan 0.000 0.219 59 A C 1.862 179.467 177.584 0.034 0.000 1.156 59 A CA 2.397 54.460 52.037 0.043 0.000 0.671 59 A CB -0.895 18.111 19.000 0.011 0.000 0.794 59 A HN -0.168 8.034 8.150 0.150 0.037 0.459 60 K N -0.630 119.807 120.400 0.061 0.000 2.209 60 K HA -0.270 nan 4.320 nan 0.000 0.204 60 K C 1.902 178.506 176.600 0.007 0.000 1.048 60 K CA 2.517 58.830 56.287 0.042 0.000 0.940 60 K CB -0.129 32.409 32.500 0.064 0.000 0.729 60 K HN -0.323 7.944 8.250 0.105 0.046 0.451 61 A N -1.330 121.485 122.820 -0.008 0.000 2.121 61 A HA -0.082 nan 4.320 nan 0.000 0.218 61 A C 2.181 179.723 177.584 -0.070 0.000 1.154 61 A CA 2.514 54.526 52.037 -0.041 0.000 0.679 61 A CB -0.482 18.485 19.000 -0.054 0.000 0.795 61 A HN -0.390 7.737 8.150 0.003 0.025 0.458 62 V N -0.510 119.371 119.914 -0.055 0.000 2.809 62 V HA -0.350 nan 4.120 nan 0.000 0.256 62 V C 1.679 177.758 176.094 -0.024 0.000 1.080 62 V CA 3.062 65.323 62.300 -0.065 0.000 1.102 62 V CB -1.172 30.663 31.823 0.021 0.000 0.705 62 V HN -0.173 7.843 8.190 -0.026 0.158 0.475 63 R N -0.474 120.017 120.500 -0.015 0.000 2.159 63 R HA -0.335 nan 4.340 nan 0.000 0.237 63 R C 1.040 177.329 176.300 -0.017 0.000 1.131 63 R CA 2.908 59.002 56.100 -0.009 0.000 0.982 63 R CB -0.145 30.148 30.300 -0.010 0.000 0.868 63 R HN -0.642 7.588 8.270 -0.015 0.031 0.453 64 E N -3.453 116.722 120.200 -0.041 0.000 2.437 64 E HA -0.025 nan 4.350 nan 0.000 0.189 64 E C -0.163 176.398 176.600 -0.064 0.000 1.054 64 E CA -0.161 56.212 56.400 -0.045 0.000 0.874 64 E CB 0.347 30.016 29.700 -0.052 0.000 1.011 64 E HN -0.603 7.574 8.360 -0.056 0.149 0.474 65 L N 1.802 122.975 121.223 -0.084 0.000 2.277 65 L HA 0.216 nan 4.340 nan 0.000 0.284 65 L C -0.714 176.202 176.870 0.077 0.000 1.028 65 L CA -1.283 53.483 54.840 -0.123 0.000 0.835 65 L CB 0.886 42.648 42.059 -0.496 0.000 1.215 65 L HN -0.736 7.385 8.230 -0.060 0.073 0.425 66 S N 5.992 121.748 115.700 0.094 0.000 2.575 66 S HA -0.212 nan 4.470 nan 0.000 0.295 66 S C 0.908 175.658 174.600 0.250 0.000 1.267 66 S CA 2.318 60.599 58.200 0.135 0.000 1.074 66 S CB 0.158 63.412 63.200 0.090 0.000 0.829 66 S HN 0.835 9.172 8.310 0.045 0.000 0.497 67 G N 2.696 111.612 108.800 0.194 0.000 2.217 67 G HA2 -0.251 nan 3.960 nan 0.000 0.246 67 G HA3 -0.251 nan 3.960 nan 0.000 0.246 67 G C 0.638 175.617 174.900 0.132 0.000 0.990 67 G CA 0.133 45.328 45.100 0.159 0.000 0.627 67 G HN 0.461 8.833 8.290 0.136 0.000 0.522 68 W N 0.591 121.886 121.300 -0.009 0.000 3.256 68 W HA 0.071 nan 4.660 nan 0.000 0.269 68 W C 0.590 177.070 176.519 -0.065 0.000 1.310 68 W CA -0.312 57.025 57.345 -0.014 0.000 1.673 68 W CB -0.375 29.074 29.460 -0.017 0.000 1.115 68 W HN -0.145 8.288 8.180 0.526 0.063 0.686 69 Q N -0.150 119.649 119.800 -0.002 0.000 2.376 69 Q HA -0.345 nan 4.340 nan 0.000 0.211 69 Q C 0.504 176.246 176.000 -0.429 0.000 0.986 69 Q CA 2.878 58.534 55.803 -0.245 0.000 0.886 69 Q CB -0.604 27.891 28.738 -0.405 0.000 0.927 69 Q HN 0.324 8.545 8.270 0.027 0.065 0.457 70 Y N -4.787 115.517 120.300 0.006 0.000 2.467 70 Y HA 0.056 nan 4.550 nan 0.000 0.250 70 Y C -0.251 175.628 175.900 -0.035 0.000 1.155 70 Y CA -0.423 57.665 58.100 -0.020 0.000 1.249 70 Y CB 0.908 39.343 38.460 -0.043 0.000 1.146 70 Y HN -0.389 7.803 8.280 -0.051 0.057 0.524 71 V N 4.289 124.237 119.914 0.057 0.000 2.450 71 V HA 0.027 nan 4.120 nan 0.000 0.281 71 V C -1.574 174.558 176.094 0.063 0.000 1.019 71 V CA -1.404 60.908 62.300 0.020 0.000 1.062 71 V CB -0.749 31.088 31.823 0.024 0.000 0.979 71 V HN -0.365 7.851 8.190 0.044 0.000 0.477 72 P HA 0.185 nan 4.420 nan 0.000 0.282 72 P C -1.734 175.590 177.300 0.039 0.000 1.274 72 P CA -0.206 62.916 63.100 0.036 0.000 0.770 72 P CB 0.008 31.723 31.700 0.024 0.000 0.867 73 V N -4.105 115.827 119.914 0.029 0.000 2.914 73 V HA 0.709 nan 4.120 nan 0.000 0.314 73 V C -1.323 174.761 176.094 -0.016 0.000 1.084 73 V CA -2.626 59.690 62.300 0.026 0.000 0.963 73 V CB 3.027 34.878 31.823 0.046 0.000 1.025 73 V HN -0.001 8.199 8.190 0.016 0.000 0.432 74 T N 2.936 117.478 114.554 -0.020 0.000 2.821 74 T HA 0.427 nan 4.350 nan 0.000 0.306 74 T C -2.269 172.413 174.700 -0.031 0.000 1.313 74 T CA -0.341 61.725 62.100 -0.056 0.000 1.012 74 T CB 2.640 71.480 68.868 -0.048 0.000 1.298 74 T HN 0.417 8.657 8.240 0.001 0.000 0.502 75 C N 2.591 121.864 119.300 -0.046 0.000 2.505 75 C HA 0.910 nan 4.460 nan 0.000 0.358 75 C C -1.103 173.915 174.990 0.047 0.000 1.226 75 C CA -1.687 57.348 59.018 0.029 0.000 1.900 75 C CB 2.377 30.186 27.740 0.115 0.000 2.306 75 C HN 0.304 8.470 8.230 -0.106 0.000 0.512 76 M N -1.963 117.678 119.600 0.067 0.000 2.644 76 M HA 0.425 nan 4.480 nan 0.000 0.273 76 M C -2.637 173.701 176.300 0.063 0.000 1.253 76 M CA -0.837 54.499 55.300 0.060 0.000 0.852 76 M CB 2.521 35.143 32.600 0.037 0.000 1.708 76 M HN 0.612 8.945 8.290 0.071 0.000 0.471 77 Q N -0.201 119.632 119.800 0.055 0.000 2.261 77 Q HA 0.096 nan 4.340 nan 0.000 0.252 77 Q C -0.725 175.291 176.000 0.027 0.000 0.915 77 Q CA -0.279 55.548 55.803 0.039 0.000 0.915 77 Q CB 1.439 30.203 28.738 0.043 0.000 1.204 77 Q HN 0.059 8.362 8.270 0.055 0.000 0.421 78 E N 6.201 126.411 120.200 0.017 0.000 2.390 78 E HA -0.062 nan 4.350 nan 0.000 0.261 78 E C -0.727 175.881 176.600 0.014 0.000 1.076 78 E CA -0.426 55.982 56.400 0.014 0.000 0.905 78 E CB 1.308 31.014 29.700 0.009 0.000 0.984 78 E HN 0.310 8.677 8.360 0.011 0.000 0.427 79 M N 0.815 120.423 119.600 0.014 0.000 2.240 79 M HA 0.020 nan 4.480 nan 0.000 0.333 79 M C -0.749 175.558 176.300 0.011 0.000 1.110 79 M CA -0.280 55.028 55.300 0.013 0.000 1.173 79 M CB 1.151 33.758 32.600 0.012 0.000 1.458 79 M HN -0.360 7.938 8.290 0.013 0.000 0.458 80 D N 1.561 121.968 120.400 0.012 0.000 2.422 80 D HA 0.088 nan 4.640 nan 0.000 0.227 80 D C -0.793 175.512 176.300 0.008 0.000 1.190 80 D CA -0.325 53.681 54.000 0.010 0.000 0.905 80 D CB -0.338 40.471 40.800 0.014 0.000 1.034 80 D HN 0.035 8.413 8.370 0.013 0.000 0.507 81 V N 5.220 125.137 119.914 0.006 0.000 2.472 81 V HA 0.161 nan 4.120 nan 0.000 0.290 81 V C 0.473 176.569 176.094 0.003 0.000 1.037 81 V CA -0.724 61.578 62.300 0.004 0.000 0.908 81 V CB 2.305 34.129 31.823 0.002 0.000 0.985 81 V HN -0.054 8.139 8.190 0.005 0.000 0.454 82 T N 7.179 121.735 114.554 0.002 0.000 2.853 82 T HA -0.025 nan 4.350 nan 0.000 0.298 82 T C 0.963 175.662 174.700 -0.000 0.000 0.978 82 T CA 1.763 63.864 62.100 0.002 0.000 1.152 82 T CB -0.225 68.644 68.868 0.001 0.000 0.914 82 T HN 0.522 8.763 8.240 0.002 0.000 0.539 83 G N 5.628 114.428 108.800 -0.000 0.000 2.159 83 G HA2 -0.278 nan 3.960 nan 0.000 0.256 83 G HA3 -0.278 nan 3.960 nan 0.000 0.256 83 G C -0.034 174.865 174.900 -0.003 0.000 0.977 83 G CA -0.445 44.654 45.100 -0.002 0.000 0.652 83 G HN 0.285 8.575 8.290 0.001 0.000 0.531 84 G N -0.391 108.408 108.800 -0.001 0.000 2.572 84 G HA2 -0.076 nan 3.960 nan 0.000 0.261 84 G HA3 -0.076 nan 3.960 nan 0.000 0.261 84 G C -0.600 174.300 174.900 -0.000 0.000 1.197 84 G CA -0.583 44.516 45.100 -0.001 0.000 0.870 84 G HN -0.521 7.722 8.290 -0.000 0.047 0.548 85 L N 0.776 122.000 121.223 0.001 0.000 2.534 85 L HA -0.074 nan 4.340 nan 0.000 0.271 85 L C -0.469 176.402 176.870 0.001 0.000 1.178 85 L CA 0.386 55.227 54.840 0.003 0.000 0.907 85 L CB 0.726 42.791 42.059 0.010 0.000 1.164 85 L HN -0.089 8.142 8.230 0.002 0.000 0.482 86 K N 3.997 124.396 120.400 -0.001 0.000 2.219 86 K HA -0.035 nan 4.320 nan 0.000 0.258 86 K C -0.224 176.370 176.600 -0.010 0.000 1.008 86 K CA -0.403 55.880 56.287 -0.006 0.000 0.928 86 K CB 0.362 32.858 32.500 -0.005 0.000 0.983 86 K HN 0.034 8.283 8.250 -0.001 0.000 0.484 87 K N -3.366 117.021 120.400 -0.020 0.000 3.257 87 K HA -0.465 nan 4.320 nan 0.000 0.270 87 K C -1.174 175.414 176.600 -0.020 0.000 0.984 87 K CA 0.593 56.863 56.287 -0.028 0.000 0.739 87 K CB -2.188 30.300 32.500 -0.021 0.000 1.351 87 K HN 0.201 8.825 8.250 -0.025 -0.389 0.463 88 C N -2.413 116.876 119.300 -0.018 0.000 2.408 88 C HA 0.791 nan 4.460 nan 0.000 0.321 88 C C -1.485 173.499 174.990 -0.010 0.000 1.245 88 C CA -2.063 56.952 59.018 -0.005 0.000 1.523 88 C CB 1.958 29.704 27.740 0.009 0.000 2.178 88 C HN -0.177 8.037 8.230 -0.026 0.000 0.488 89 I N 7.332 127.897 120.570 -0.008 0.000 2.404 89 I HA 0.590 nan 4.170 nan 0.000 0.293 89 I C -1.818 174.294 176.117 -0.009 0.000 0.992 89 I CA -0.802 60.491 61.300 -0.011 0.000 1.149 89 I CB 2.102 40.091 38.000 -0.018 0.000 1.315 89 I HN 0.598 8.805 8.210 -0.005 0.000 0.446 90 R N 4.895 125.392 120.500 -0.005 0.000 2.807 90 R HA 0.903 nan 4.340 nan 0.000 0.276 90 R C -2.442 173.849 176.300 -0.015 0.000 0.979 90 R CA -1.478 54.617 56.100 -0.009 0.000 0.928 90 R CB 4.096 34.404 30.300 0.013 0.000 1.191 90 R HN 0.316 8.586 8.270 -0.000 0.000 0.471 91 V N 1.187 121.083 119.914 -0.030 0.000 2.876 91 V HA 0.872 nan 4.120 nan 0.000 0.312 91 V C -2.508 173.583 176.094 -0.005 0.000 1.085 91 V CA -2.623 59.668 62.300 -0.016 0.000 0.945 91 V CB 4.057 35.864 31.823 -0.028 0.000 1.017 91 V HN 0.666 8.737 8.190 -0.051 0.088 0.428 92 M N 8.630 128.239 119.600 0.015 0.000 2.046 92 M HA 0.582 nan 4.480 nan 0.000 0.309 92 M C -2.451 173.876 176.300 0.044 0.000 0.935 92 M CA -1.002 54.315 55.300 0.028 0.000 0.915 92 M CB 2.955 35.571 32.600 0.025 0.000 1.474 92 M HN 0.727 9.029 8.290 0.019 0.000 0.415 93 M N 7.734 127.369 119.600 0.058 0.000 2.180 93 M HA 0.583 nan 4.480 nan 0.000 0.350 93 M C -1.998 174.344 176.300 0.071 0.000 1.125 93 M CA -0.994 54.355 55.300 0.081 0.000 1.031 93 M CB 3.244 35.909 32.600 0.108 0.000 1.623 93 M HN 0.913 9.130 8.290 0.057 0.107 0.451 94 T N 8.658 123.247 114.554 0.060 0.000 2.756 94 T HA 0.692 nan 4.350 nan 0.000 0.290 94 T C -1.428 173.292 174.700 0.033 0.000 0.985 94 T CA -0.432 61.693 62.100 0.043 0.000 0.955 94 T CB -0.047 68.840 68.868 0.032 0.000 0.930 94 T HN 0.294 8.571 8.240 0.062 0.000 0.451 95 V N 0.506 120.438 119.914 0.030 0.000 2.960 95 V HA 0.862 nan 4.120 nan 0.000 0.315 95 V C -2.068 174.031 176.094 0.009 0.000 1.087 95 V CA -3.432 58.877 62.300 0.016 0.000 0.982 95 V CB 3.081 34.920 31.823 0.027 0.000 1.039 95 V HN 1.023 9.234 8.190 0.035 0.000 0.437 96 Q N 1.857 121.655 119.800 -0.003 0.000 2.294 96 Q HA 0.352 nan 4.340 nan 0.000 0.257 96 Q C -1.066 174.936 176.000 0.004 0.000 0.955 96 Q CA -0.133 55.668 55.803 -0.003 0.000 0.936 96 Q CB 1.156 29.886 28.738 -0.014 0.000 1.188 96 Q HN 0.292 8.450 8.270 -0.013 0.104 0.420 97 T N 6.834 121.393 114.554 0.009 0.000 2.840 97 T HA 0.264 nan 4.350 nan 0.000 0.317 97 T C -2.466 172.242 174.700 0.012 0.000 1.401 97 T CA -0.522 61.587 62.100 0.014 0.000 1.028 97 T CB 2.084 70.964 68.868 0.019 0.000 1.317 97 T HN 0.227 8.472 8.240 0.008 0.000 0.495 98 D N 1.346 121.754 120.400 0.013 0.000 2.479 98 D HA 0.181 nan 4.640 nan 0.000 0.218 98 D C -0.574 175.734 176.300 0.013 0.000 1.177 98 D CA 0.085 54.092 54.000 0.011 0.000 0.830 98 D CB 0.545 41.350 40.800 0.008 0.000 1.014 98 D HN 0.127 8.507 8.370 0.017 0.000 0.503 99 V N 3.411 123.334 119.914 0.017 0.000 2.572 99 V HA 0.143 nan 4.120 nan 0.000 0.291 99 V C -1.681 174.420 176.094 0.012 0.000 1.039 99 V CA -2.357 59.952 62.300 0.016 0.000 1.055 99 V CB -0.107 31.726 31.823 0.018 0.000 0.969 99 V HN -0.677 7.460 8.190 0.018 0.063 0.482 100 P HA -0.039 nan 4.420 nan 0.000 0.265 100 P C 0.451 177.758 177.300 0.013 0.000 1.187 100 P CA -0.036 63.072 63.100 0.013 0.000 0.766 100 P CB 0.958 32.666 31.700 0.013 0.000 0.820 101 Q N 3.359 123.172 119.800 0.022 0.000 2.133 101 Q HA -0.370 nan 4.340 nan 0.000 0.208 101 Q C 1.671 177.695 176.000 0.040 0.000 0.991 101 Q CA 4.035 59.860 55.803 0.036 0.000 0.867 101 Q CB -0.216 28.548 28.738 0.044 0.000 0.911 101 Q HN 0.595 8.878 8.270 0.023 0.000 0.417 102 D N -4.756 115.664 120.400 0.034 0.000 2.363 102 D HA -0.106 nan 4.640 nan 0.000 0.226 102 D C 0.531 176.842 176.300 0.017 0.000 1.020 102 D CA 1.466 55.487 54.000 0.036 0.000 0.892 102 D CB -0.925 39.894 40.800 0.032 0.000 0.900 102 D HN 0.387 8.759 8.370 0.029 0.016 0.531 103 Q N -2.529 117.270 119.800 -0.002 0.000 2.149 103 Q HA 0.154 nan 4.340 nan 0.000 0.221 103 Q C -0.836 175.129 176.000 -0.059 0.000 0.807 103 Q CA -0.707 55.086 55.803 -0.017 0.000 1.000 103 Q CB 2.036 30.774 28.738 0.000 0.000 1.157 103 Q HN -0.275 7.793 8.270 -0.001 0.202 0.487 104 I N 0.525 121.028 120.570 -0.111 0.000 2.648 104 I HA -0.205 nan 4.170 nan 0.000 0.284 104 I C 0.129 176.039 176.117 -0.345 0.000 1.153 104 I CA -0.170 60.997 61.300 -0.222 0.000 1.426 104 I CB -0.211 37.622 38.000 -0.278 0.000 1.381 104 I HN -0.961 7.202 8.210 -0.079 0.000 0.571 105 R N 7.289 127.626 120.500 -0.273 0.000 2.230 105 R HA 0.102 nan 4.340 nan 0.000 0.337 105 R C -1.404 174.763 176.300 -0.222 0.000 1.063 105 R CA -1.511 54.465 56.100 -0.207 0.000 0.935 105 R CB -0.396 29.830 30.300 -0.124 0.000 1.121 105 R HN 0.283 8.784 8.270 -0.209 -0.355 0.486 106 H N 2.301 121.369 119.070 -0.003 0.000 2.487 106 H HA 0.107 nan 4.556 nan 0.000 0.333 106 H C -0.413 174.842 175.328 -0.122 0.000 1.114 106 H CA -0.013 56.002 56.048 -0.055 0.000 1.310 106 H CB 1.412 31.200 29.762 0.042 0.000 1.462 106 H HN 0.125 8.363 8.280 -0.070 0.000 0.516 107 V N 4.450 124.244 119.914 -0.199 0.000 2.409 107 V HA 0.260 nan 4.120 nan 0.000 0.291 107 V C -1.735 174.064 176.094 -0.492 0.000 1.020 107 V CA -0.493 61.677 62.300 -0.218 0.000 0.848 107 V CB 1.587 33.326 31.823 -0.141 0.000 0.990 107 V HN 0.093 8.131 8.190 -0.253 0.000 0.430 108 Y N 6.270 126.583 120.300 0.022 0.000 2.345 108 Y HA 0.589 nan 4.550 nan 0.000 0.331 108 Y C -0.829 175.072 175.900 0.002 0.000 0.959 108 Y CA -0.856 57.250 58.100 0.010 0.000 1.204 108 Y CB 1.042 39.509 38.460 0.011 0.000 1.135 108 Y HN 0.212 8.543 8.280 0.085 0.000 0.477 109 L N 2.595 123.864 121.223 0.076 0.000 2.256 109 L HA 0.318 nan 4.340 nan 0.000 0.261 109 L C -0.377 176.521 176.870 0.047 0.000 1.022 109 L CA -1.487 53.381 54.840 0.047 0.000 0.828 109 L CB 2.851 44.911 42.059 0.002 0.000 1.374 109 L HN 0.796 9.055 8.230 0.048 0.000 0.436 110 E N -2.623 117.594 120.200 0.029 0.000 3.304 110 E HA -0.498 nan 4.350 nan 0.000 0.365 110 E C 1.667 178.284 176.600 0.029 0.000 1.512 110 E CA 2.476 58.888 56.400 0.021 0.000 1.642 110 E CB -1.127 28.579 29.700 0.011 0.000 1.738 110 E HN 0.306 8.680 8.360 0.023 0.000 0.483 111 K N 0.622 121.037 120.400 0.025 0.000 2.366 111 K HA -0.087 nan 4.320 nan 0.000 0.198 111 K C 2.014 178.637 176.600 0.038 0.000 1.044 111 K CA 1.754 58.055 56.287 0.024 0.000 0.973 111 K CB 0.056 32.564 32.500 0.014 0.000 0.767 111 K HN -0.129 8.133 8.250 0.019 0.000 0.475 112 A N -0.494 122.365 122.820 0.065 0.000 2.216 112 A HA -0.042 nan 4.320 nan 0.000 0.214 112 A C 1.508 179.175 177.584 0.138 0.000 1.160 112 A CA 2.164 54.270 52.037 0.116 0.000 0.725 112 A CB -0.814 18.292 19.000 0.177 0.000 0.784 112 A HN -0.274 7.866 8.150 0.059 0.045 0.472 113 V N -5.761 114.213 119.914 0.100 0.000 2.982 113 V HA -0.261 nan 4.120 nan 0.000 0.265 113 V C 1.024 177.107 176.094 -0.018 0.000 1.122 113 V CA 2.797 65.141 62.300 0.072 0.000 1.143 113 V CB -1.089 30.765 31.823 0.052 0.000 0.726 113 V HN -0.505 7.678 8.190 0.081 0.055 0.507 114 V N -0.509 119.387 119.914 -0.030 0.000 3.633 114 V HA 0.062 nan 4.120 nan 0.000 0.283 114 V C -0.092 175.935 176.094 -0.113 0.000 1.305 114 V CA 0.659 62.923 62.300 -0.060 0.000 1.153 114 V CB 0.338 32.144 31.823 -0.030 0.000 0.950 114 V HN -0.514 7.604 8.190 -0.000 0.072 0.432 115 L N 0.000 121.107 121.223 -0.193 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.659 54.840 -0.302 0.000 0.813 115 L CB 0.000 41.932 42.059 -0.211 0.000 0.961 115 L HN 0.000 8.020 8.230 -0.199 0.090 0.502