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 1pt0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEGSACAID QDFLDAAGIL ENEAIDIWNV DATA SEQUENCE TNGKRFSTYA IAAERGSRII SVNGAAAHCA SVGDIVIIAS FVTMPDEEAR DATA SEQUENCE TWRPNVAYFE GDNEMK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 I N 3.556 124.118 120.570 -0.012 0.000 2.354 2 I HA 0.554 4.725 4.170 0.001 0.000 0.292 2 I C -0.004 176.102 176.117 -0.020 0.000 0.989 2 I CA -0.336 60.952 61.300 -0.021 0.000 1.188 2 I CB 1.327 39.312 38.000 -0.024 0.000 1.342 2 I HN 0.756 nan 8.210 nan 0.000 0.457 3 R N 3.709 124.195 120.500 -0.024 0.000 2.486 3 R HA 0.499 4.839 4.340 0.001 0.000 0.286 3 R C -0.413 175.872 176.300 -0.025 0.000 0.999 3 R CA -0.559 55.532 56.100 -0.016 0.000 0.993 3 R CB 1.271 31.567 30.300 -0.007 0.000 1.084 3 R HN 0.468 nan 8.270 nan 0.000 0.487 4 T N 3.862 118.417 114.554 0.002 0.000 2.743 4 T HA 0.446 4.796 4.350 0.001 0.000 0.292 4 T C 0.110 174.885 174.700 0.124 0.000 0.972 4 T CA -0.471 61.650 62.100 0.035 0.000 0.967 4 T CB 0.614 69.486 68.868 0.005 0.000 0.926 4 T HN 0.146 nan 8.240 nan 0.000 0.459 5 M N 2.923 122.603 119.600 0.133 0.000 2.530 5 M HA 0.432 4.913 4.480 0.001 0.000 0.307 5 M C -0.494 175.923 176.300 0.194 0.000 1.161 5 M CA -1.504 53.884 55.300 0.147 0.000 0.903 5 M CB 1.650 34.173 32.600 -0.128 0.000 1.711 5 M HN 0.423 nan 8.290 nan 0.000 0.451 6 L N 3.285 124.585 121.223 0.128 0.000 2.562 6 L HA -0.004 4.337 4.340 0.001 0.000 0.271 6 L C 1.419 178.317 176.870 0.047 0.000 1.167 6 L CA 0.862 55.523 54.840 -0.299 0.000 0.917 6 L CB 0.202 42.161 42.059 -0.168 0.000 1.187 6 L HN 0.752 nan 8.230 nan 0.000 0.482 7 Q N 3.981 123.732 119.800 -0.081 0.000 2.062 7 Q HA 0.174 4.515 4.340 0.001 0.000 0.196 7 Q C 0.411 176.493 176.000 0.136 0.000 0.967 7 Q CA 1.146 57.066 55.803 0.194 0.000 0.832 7 Q CB 0.391 29.162 28.738 0.055 0.000 0.899 7 Q HN 0.858 nan 8.270 nan 0.000 0.442 8 G N 0.015 108.778 108.800 -0.061 0.000 2.523 8 G HA2 0.487 4.447 3.960 0.001 0.000 0.291 8 G HA3 0.487 4.447 3.960 0.001 0.000 0.291 8 G C -1.869 172.946 174.900 -0.141 0.000 1.450 8 G CA -0.409 44.645 45.100 -0.076 0.000 0.790 8 G HN 0.174 nan 8.290 nan 0.000 0.496 9 K N -0.819 119.509 120.400 -0.120 0.000 2.575 9 K HA 0.697 5.018 4.320 0.001 0.000 0.279 9 K C -1.529 175.030 176.600 -0.069 0.000 0.969 9 K CA -1.086 55.133 56.287 -0.114 0.000 0.868 9 K CB 1.804 34.248 32.500 -0.094 0.000 1.457 9 K HN 0.396 nan 8.250 nan 0.000 0.426 10 L N 2.583 123.788 121.223 -0.029 0.000 2.262 10 L HA 0.330 4.670 4.340 0.001 0.000 0.288 10 L C -0.677 176.237 176.870 0.074 0.000 1.035 10 L CA -0.956 53.927 54.840 0.072 0.000 0.820 10 L CB 0.673 42.722 42.059 -0.017 0.000 1.204 10 L HN 0.678 nan 8.230 nan 0.000 0.424 11 H N 5.370 124.463 119.070 0.038 0.000 2.761 11 H HA 0.306 4.862 4.556 0.001 0.000 0.284 11 H C -0.231 175.193 175.328 0.161 0.000 1.105 11 H CA -0.498 55.580 56.048 0.049 0.000 1.352 11 H CB 0.181 29.903 29.762 -0.067 0.000 1.423 11 H HN 0.473 nan 8.280 nan 0.000 0.464 12 R N 2.290 122.638 120.500 -0.254 0.000 3.201 12 R HA -0.128 4.213 4.340 0.001 0.000 0.254 12 R C -0.461 175.751 176.300 -0.147 0.000 0.978 12 R CA 0.641 56.613 56.100 -0.213 0.000 0.661 12 R CB -2.421 27.713 30.300 -0.276 0.000 1.170 12 R HN 0.393 nan 8.270 nan 0.000 0.430 13 V N -2.818 116.930 119.914 -0.276 0.000 2.904 13 V HA 0.812 4.932 4.120 0.001 0.000 0.305 13 V C 0.787 176.765 176.094 -0.194 0.000 1.067 13 V CA -0.242 61.806 62.300 -0.421 0.000 1.044 13 V CB 1.477 32.903 31.823 -0.661 0.000 1.050 13 V HN 0.371 nan 8.190 nan 0.000 0.475 14 K N 2.001 122.317 120.400 -0.140 0.000 2.130 14 K HA 0.724 5.044 4.320 0.001 0.000 0.268 14 K C -0.441 176.141 176.600 -0.029 0.000 0.983 14 K CA -0.425 55.829 56.287 -0.055 0.000 0.893 14 K CB 1.342 33.830 32.500 -0.021 0.000 1.066 14 K HN 0.950 nan 8.250 nan 0.000 0.450 15 V N 2.029 121.943 119.914 0.000 0.000 2.585 15 V HA 0.141 4.261 4.120 0.001 0.000 0.296 15 V C 1.365 177.487 176.094 0.046 0.000 1.035 15 V CA 0.497 62.816 62.300 0.031 0.000 1.084 15 V CB 1.254 33.103 31.823 0.044 0.000 0.953 15 V HN 1.098 nan 8.190 nan 0.000 0.483 16 T N 2.381 116.993 114.554 0.097 0.000 2.964 16 T HA 0.203 4.554 4.350 0.001 0.000 0.249 16 T C -0.061 174.727 174.700 0.147 0.000 1.000 16 T CA 0.345 62.532 62.100 0.145 0.000 0.992 16 T CB -0.011 68.988 68.868 0.218 0.000 1.087 16 T HN 0.798 nan 8.240 nan 0.000 0.489 17 H N -0.404 118.658 119.070 -0.014 0.000 2.759 17 H HA 0.727 5.283 4.556 0.001 0.000 0.354 17 H C -0.649 174.668 175.328 -0.019 0.000 1.074 17 H CA -0.716 55.321 56.048 -0.018 0.000 1.226 17 H CB 1.825 31.574 29.762 -0.021 0.000 1.648 17 H HN 0.104 nan 8.280 nan 0.000 0.529 18 A N 1.762 124.625 122.820 0.071 0.000 3.411 18 A HA 0.497 4.818 4.320 0.001 0.000 0.238 18 A C -0.582 176.995 177.584 -0.011 0.000 1.140 18 A CA 0.003 52.054 52.037 0.023 0.000 0.980 18 A CB -0.459 18.544 19.000 0.005 0.000 1.371 18 A HN 0.825 nan 8.150 nan 0.000 0.700 19 D N 0.190 120.591 120.400 0.002 0.000 2.373 19 D HA 0.614 5.254 4.640 0.001 0.000 0.227 19 D C 0.958 177.244 176.300 -0.025 0.000 1.091 19 D CA 0.160 54.149 54.000 -0.018 0.000 0.840 19 D CB 1.149 nan 40.800 nan 0.000 1.060 19 D HN 1.450 nan 8.370 nan 0.000 0.502 20 L N -0.119 121.071 121.223 -0.056 0.000 2.633 20 L HA 0.374 4.714 4.340 0.001 0.000 0.235 20 L C 1.892 178.751 176.870 -0.019 0.000 1.163 20 L CA 2.024 56.831 54.840 -0.055 0.000 0.859 20 L CB -2.024 39.951 42.059 -0.140 0.000 0.973 20 L HN 1.094 nan 8.230 nan 0.000 0.451 21 H N -3.602 115.460 119.070 -0.015 0.000 2.539 21 H HA 0.551 5.107 4.556 0.001 0.000 0.293 21 H C 1.077 176.407 175.328 0.004 0.000 1.156 21 H CA 0.679 56.725 56.048 -0.002 0.000 1.012 21 H CB -0.832 28.926 29.762 -0.006 0.000 1.600 21 H HN 1.074 nan 8.280 nan 0.000 0.538 22 Y N -1.895 118.409 120.300 0.006 0.000 2.462 22 Y HA 0.485 5.035 4.550 0.001 0.000 0.253 22 Y C 1.816 177.722 175.900 0.011 0.000 1.095 22 Y CA 1.900 60.006 58.100 0.009 0.000 1.283 22 Y CB -0.259 38.207 38.460 0.010 0.000 1.138 22 Y HN 1.186 nan 8.280 nan 0.000 0.522 23 E N -1.223 118.986 120.200 0.014 0.000 4.380 23 E HA -0.176 4.174 4.350 0.001 0.000 0.319 23 E C 1.871 178.486 176.600 0.024 0.000 0.642 23 E CA 1.228 57.640 56.400 0.020 0.000 1.849 23 E CB -2.316 27.395 29.700 0.018 0.000 1.830 23 E HN 2.128 nan 8.360 nan 0.000 0.473 24 G N -1.307 107.504 108.800 0.019 0.000 2.525 24 G HA2 0.467 4.427 3.960 0.001 0.000 0.276 24 G HA3 0.467 4.427 3.960 0.001 0.000 0.276 24 G C 0.896 175.807 174.900 0.019 0.000 1.388 24 G CA 1.175 46.288 45.100 0.022 0.000 1.050 24 G HN 1.139 nan 8.290 nan 0.000 0.520 25 S N -2.160 113.542 115.700 0.004 0.000 2.800 25 S HA 0.495 4.965 4.470 0.001 0.000 0.266 25 S C 0.746 175.261 174.600 -0.141 0.000 1.029 25 S CA 0.554 58.749 58.200 -0.009 0.000 1.302 25 S CB -0.307 62.934 63.200 0.067 0.000 1.212 25 S HN 1.024 nan 8.310 nan 0.000 0.683 26 A N 0.702 123.330 122.820 -0.319 0.000 2.272 26 A HA 0.626 4.947 4.320 0.001 0.000 0.275 26 A C 0.182 177.592 177.584 -0.289 0.000 1.096 26 A CA -0.243 51.411 52.037 -0.638 0.000 0.822 26 A CB 0.289 18.794 19.000 -0.824 0.000 1.088 26 A HN 0.598 nan 8.150 nan 0.000 0.495 27 C N 1.060 120.201 119.300 -0.265 0.000 2.281 27 C HA 0.719 5.179 4.460 0.001 0.000 0.323 27 C C 0.542 175.454 174.990 -0.130 0.000 1.270 27 C CA -0.158 58.783 59.018 -0.127 0.000 1.559 27 C CB -0.784 26.911 27.740 -0.076 0.000 2.239 27 C HN 1.065 nan 8.230 nan 0.000 0.488 28 A N 6.976 129.730 122.820 -0.110 0.000 2.289 28 A HA 0.785 5.106 4.320 0.001 0.000 0.298 28 A C -0.566 176.955 177.584 -0.104 0.000 1.208 28 A CA -0.286 51.686 52.037 -0.109 0.000 0.845 28 A CB 0.212 19.138 19.000 -0.123 0.000 1.125 28 A HN 0.897 nan 8.150 nan 0.000 0.517 29 I N 2.008 122.521 120.570 -0.094 0.000 2.499 29 I HA 0.172 4.342 4.170 0.001 0.000 0.288 29 I C -0.507 175.512 176.117 -0.163 0.000 1.048 29 I CA -0.883 60.365 61.300 -0.086 0.000 1.062 29 I CB 1.950 39.944 38.000 -0.010 0.000 1.238 29 I HN 0.653 nan 8.210 nan 0.000 0.426 30 D N 4.866 125.057 120.400 -0.347 0.000 2.923 30 D HA -0.177 4.463 4.640 0.001 0.000 0.220 30 D C 1.048 177.164 176.300 -0.307 0.000 1.099 30 D CA 0.767 54.455 54.000 -0.519 0.000 0.807 30 D CB 0.990 41.028 40.800 -1.270 0.000 1.155 30 D HN 0.563 nan 8.370 nan 0.000 0.524 31 Q N 3.088 122.784 119.800 -0.172 0.000 2.197 31 Q HA -0.204 4.136 4.340 0.001 0.000 0.207 31 Q C 1.006 176.999 176.000 -0.012 0.000 0.984 31 Q CA 1.936 57.699 55.803 -0.067 0.000 0.869 31 Q CB 0.027 28.736 28.738 -0.049 0.000 0.906 31 Q HN 0.524 nan 8.270 nan 0.000 0.426 32 D N -0.943 119.437 120.400 -0.033 0.000 2.149 32 D HA -0.151 4.489 4.640 0.001 0.000 0.198 32 D C 1.423 177.900 176.300 0.295 0.000 0.990 32 D CA 0.954 55.014 54.000 0.100 0.000 0.839 32 D CB -0.180 40.694 40.800 0.123 0.000 0.948 32 D HN 0.289 nan 8.370 nan 0.000 0.460 33 F N 0.764 120.768 119.950 0.088 0.000 2.113 33 F HA 0.003 4.531 4.527 0.001 0.000 0.297 33 F C 2.494 178.339 175.800 0.075 0.000 1.103 33 F CA 0.197 58.282 58.000 0.142 0.000 1.248 33 F CB -1.304 37.785 39.000 0.148 0.000 0.999 33 F HN -0.042 nan 8.300 nan 0.000 0.475 34 L N -0.182 121.174 121.223 0.221 0.000 2.042 34 L HA -0.254 4.087 4.340 0.001 0.000 0.210 34 L C 2.208 179.131 176.870 0.089 0.000 1.076 34 L CA 1.505 56.412 54.840 0.112 0.000 0.749 34 L CB -0.768 41.326 42.059 0.058 0.000 0.893 34 L HN 0.045 nan 8.230 nan 0.000 0.432 35 D N 0.203 120.656 120.400 0.088 0.000 2.104 35 D HA -0.173 4.468 4.640 0.001 0.000 0.194 35 D C 2.223 178.557 176.300 0.056 0.000 0.994 35 D CA 1.614 55.652 54.000 0.062 0.000 0.830 35 D CB -0.085 40.749 40.800 0.057 0.000 0.959 35 D HN 0.332 nan 8.370 nan 0.000 0.452 36 A N 0.584 123.451 122.820 0.077 0.000 1.930 36 A HA 0.050 4.371 4.320 0.001 0.000 0.217 36 A C 2.138 179.725 177.584 0.006 0.000 1.175 36 A CA 1.903 53.959 52.037 0.032 0.000 0.627 36 A CB -0.384 18.629 19.000 0.022 0.000 0.815 36 A HN 0.232 nan 8.150 nan 0.000 0.443 37 A N -1.958 120.881 122.820 0.030 0.000 2.275 37 A HA 0.432 4.753 4.320 0.001 0.000 0.212 37 A C 1.752 179.341 177.584 0.009 0.000 1.201 37 A CA 1.105 53.143 52.037 0.001 0.000 0.843 37 A CB -0.826 18.180 19.000 0.011 0.000 0.873 37 A HN 1.830 nan 8.150 nan 0.000 0.492 38 G N -0.431 108.385 108.800 0.027 0.000 2.168 38 G HA2 -0.255 3.706 3.960 0.001 0.000 0.257 38 G HA3 -0.255 3.706 3.960 0.001 0.000 0.257 38 G C 0.129 175.053 174.900 0.039 0.000 0.997 38 G CA 0.530 45.654 45.100 0.040 0.000 0.708 38 G HN 0.501 nan 8.290 nan 0.000 0.520 39 I N 0.669 121.258 120.570 0.031 0.000 2.474 39 I HA 0.396 4.567 4.170 0.001 0.000 0.287 39 I C 0.976 177.112 176.117 0.032 0.000 1.048 39 I CA -0.619 60.696 61.300 0.024 0.000 1.383 39 I CB 0.947 38.953 38.000 0.010 0.000 1.412 39 I HN -0.029 nan 8.210 nan 0.000 0.531 40 L N 4.645 125.888 121.223 0.033 0.000 2.334 40 L HA 0.374 4.715 4.340 0.001 0.000 0.275 40 L C 0.244 177.141 176.870 0.044 0.000 1.036 40 L CA -0.878 53.983 54.840 0.035 0.000 0.807 40 L CB 1.117 43.195 42.059 0.032 0.000 1.231 40 L HN 0.509 nan 8.230 nan 0.000 0.438 41 E N 2.320 122.545 120.200 0.042 0.000 2.652 41 E HA -0.130 4.221 4.350 0.001 0.000 0.255 41 E C 0.129 176.775 176.600 0.075 0.000 0.952 41 E CA 0.677 57.112 56.400 0.059 0.000 0.947 41 E CB 0.048 29.773 29.700 0.042 0.000 0.912 41 E HN 0.606 nan 8.360 nan 0.000 0.489 42 N N 1.745 120.530 118.700 0.142 0.000 2.878 42 N HA -0.235 4.506 4.740 0.001 0.000 0.247 42 N C -0.718 174.846 175.510 0.090 0.000 1.021 42 N CA 1.186 54.311 53.050 0.125 0.000 0.873 42 N CB -1.116 37.377 38.487 0.009 0.000 1.128 42 N HN 0.721 nan 8.380 nan 0.000 0.571 43 E N 0.691 120.954 120.200 0.104 0.000 2.331 43 E HA 0.505 4.855 4.350 0.001 0.000 0.272 43 E C 0.261 176.929 176.600 0.113 0.000 1.036 43 E CA -0.212 56.234 56.400 0.077 0.000 0.864 43 E CB 0.726 30.458 29.700 0.053 0.000 1.035 43 E HN 0.279 nan 8.360 nan 0.000 0.408 44 A N 4.960 127.835 122.820 0.091 0.000 2.540 44 A HA 0.310 4.631 4.320 0.001 0.000 0.239 44 A C 0.130 177.752 177.584 0.063 0.000 1.061 44 A CA 0.126 52.222 52.037 0.098 0.000 0.758 44 A CB -0.342 18.704 19.000 0.077 0.000 0.991 44 A HN 0.607 nan 8.150 nan 0.000 0.502 45 I N -1.070 119.518 120.570 0.030 0.000 2.828 45 I HA 0.628 4.798 4.170 0.001 0.000 0.302 45 I C -1.356 174.683 176.117 -0.130 0.000 1.101 45 I CA -1.109 60.157 61.300 -0.057 0.000 1.031 45 I CB 2.457 40.391 38.000 -0.110 0.000 1.231 45 I HN 0.331 nan 8.210 nan 0.000 0.427 46 D N 4.937 125.191 120.400 -0.244 0.000 2.192 46 D HA 0.621 5.262 4.640 0.001 0.000 0.246 46 D C -0.568 175.258 176.300 -0.790 0.000 1.042 46 D CA 0.012 53.751 54.000 -0.435 0.000 0.847 46 D CB 2.807 43.383 40.800 -0.374 0.000 1.186 46 D HN 0.452 nan 8.370 nan 0.000 0.461 47 I N 1.463 121.508 120.570 -0.875 0.000 2.436 47 I HA 0.299 4.469 4.170 0.001 0.000 0.289 47 I C -0.777 175.000 176.117 -0.567 0.000 1.010 47 I CA -0.853 59.921 61.300 -0.877 0.000 1.098 47 I CB 1.786 39.116 38.000 -1.117 0.000 1.266 47 I HN 0.086 nan 8.210 nan 0.000 0.434 48 W N 4.883 126.083 121.300 -0.167 0.000 2.411 48 W HA 0.329 4.989 4.660 0.002 0.000 0.317 48 W C -0.080 176.437 176.519 -0.004 0.000 1.030 48 W CA -1.000 56.318 57.345 -0.047 0.000 1.239 48 W CB 0.925 30.384 29.460 -0.000 0.000 1.304 48 W HN 0.394 nan 8.180 nan 0.000 0.437 49 N N 2.345 121.200 118.700 0.258 0.000 2.420 49 N HA 0.127 4.868 4.740 0.001 0.000 0.249 49 N C 0.626 176.223 175.510 0.144 0.000 1.033 49 N CA 0.036 53.199 53.050 0.187 0.000 0.944 49 N CB 1.604 40.222 38.487 0.218 0.000 1.113 49 N HN 0.137 nan 8.380 nan 0.000 0.502 50 V N 3.082 123.062 119.914 0.109 0.000 2.667 50 V HA -0.139 3.982 4.120 0.001 0.000 0.252 50 V C 1.946 178.077 176.094 0.062 0.000 1.065 50 V CA 1.580 63.929 62.300 0.081 0.000 1.083 50 V CB -0.474 31.382 31.823 0.055 0.000 0.692 50 V HN 0.644 nan 8.190 nan 0.000 0.468 51 T N 1.617 116.207 114.554 0.059 0.000 2.770 51 T HA -0.093 4.257 4.350 0.001 0.000 0.263 51 T C 1.541 176.270 174.700 0.050 0.000 1.039 51 T CA 1.765 63.893 62.100 0.047 0.000 1.142 51 T CB -0.265 68.627 68.868 0.040 0.000 0.868 51 T HN 0.724 nan 8.240 nan 0.000 0.435 52 N N -0.095 118.645 118.700 0.065 0.000 2.171 52 N HA 0.259 5.000 4.740 0.001 0.000 0.212 52 N C 1.281 176.835 175.510 0.072 0.000 1.184 52 N CA 0.742 53.829 53.050 0.061 0.000 0.888 52 N CB 0.056 38.578 38.487 0.058 0.000 1.038 52 N HN 0.408 nan 8.380 nan 0.000 0.517 53 G N 0.300 109.152 108.800 0.087 0.000 2.184 53 G HA2 -0.357 3.604 3.960 0.001 0.000 0.264 53 G HA3 -0.357 3.604 3.960 0.001 0.000 0.264 53 G C -0.200 174.771 174.900 0.118 0.000 0.975 53 G CA 0.474 45.626 45.100 0.086 0.000 0.642 53 G HN 0.484 nan 8.290 nan 0.000 0.536 54 K N 0.542 121.033 120.400 0.152 0.000 2.436 54 K HA 0.439 4.759 4.320 0.001 0.000 0.275 54 K C 0.578 177.366 176.600 0.314 0.000 0.999 54 K CA 0.280 56.691 56.287 0.208 0.000 0.980 54 K CB 0.391 33.012 32.500 0.201 0.000 0.919 54 K HN 0.355 nan 8.250 nan 0.000 0.484 55 R N 2.767 123.469 120.500 0.336 0.000 2.532 55 R HA 0.446 4.787 4.340 0.001 0.000 0.297 55 R C -0.924 175.632 176.300 0.428 0.000 0.984 55 R CA -0.724 55.610 56.100 0.391 0.000 0.884 55 R CB 0.959 31.448 30.300 0.315 0.000 1.182 55 R HN 0.551 nan 8.270 nan 0.000 0.442 56 F N -1.776 118.277 119.950 0.173 0.000 2.745 56 F HA 0.709 5.236 4.527 0.001 0.000 0.316 56 F C -1.199 174.638 175.800 0.062 0.000 1.155 56 F CA -1.042 57.018 58.000 0.100 0.000 0.937 56 F CB 1.748 40.788 39.000 0.068 0.000 1.361 56 F HN 0.210 nan 8.300 nan 0.000 0.472 57 S N 0.442 116.257 115.700 0.192 0.000 2.521 57 S HA 0.781 5.252 4.470 0.001 0.000 0.295 57 S C -0.634 174.062 174.600 0.159 0.000 1.098 57 S CA -0.183 58.056 58.200 0.066 0.000 0.999 57 S CB 2.000 65.253 63.200 0.088 0.000 1.034 57 S HN 1.065 nan 8.310 nan 0.000 0.483 58 T N 1.376 115.984 114.554 0.089 0.000 2.611 58 T HA 0.658 5.009 4.350 0.001 0.000 0.269 58 T C -2.088 172.709 174.700 0.163 0.000 1.032 58 T CA -0.390 61.793 62.100 0.138 0.000 1.178 58 T CB -0.043 68.883 68.868 0.097 0.000 1.651 58 T HN 0.622 nan 8.240 nan 0.000 0.456 59 Y N 0.018 120.333 120.300 0.025 0.000 2.605 59 Y HA 0.910 5.460 4.550 0.001 0.000 0.343 59 Y C -0.489 175.411 175.900 0.001 0.000 1.036 59 Y CA -1.483 56.620 58.100 0.006 0.000 1.065 59 Y CB 0.981 39.447 38.460 0.010 0.000 1.288 59 Y HN 0.711 nan 8.280 nan 0.000 0.481 60 A N 2.832 125.693 122.820 0.068 0.000 2.310 60 A HA 0.759 5.080 4.320 0.001 0.000 0.299 60 A C -0.425 177.185 177.584 0.043 0.000 1.147 60 A CA -0.542 51.487 52.037 -0.012 0.000 0.818 60 A CB -0.126 18.881 19.000 0.012 0.000 1.096 60 A HN 0.984 nan 8.150 nan 0.000 0.495 61 I N -1.266 119.285 120.570 -0.032 0.000 3.042 61 I HA 0.851 5.021 4.170 0.001 0.000 0.310 61 I C 0.110 176.212 176.117 -0.025 0.000 1.117 61 I CA -1.278 60.028 61.300 0.009 0.000 1.003 61 I CB 2.142 40.152 38.000 0.016 0.000 1.228 61 I HN 0.633 nan 8.210 nan 0.000 0.443 62 A N 2.655 125.464 122.820 -0.018 0.000 2.401 62 A HA 0.781 5.102 4.320 0.001 0.000 0.259 62 A C 0.151 177.694 177.584 -0.068 0.000 1.103 62 A CA 0.022 52.034 52.037 -0.042 0.000 0.789 62 A CB 0.284 19.266 19.000 -0.029 0.000 1.035 62 A HN 1.118 nan 8.150 nan 0.000 0.491 63 A N 1.455 124.212 122.820 -0.104 0.000 2.288 63 A HA 0.624 4.944 4.320 0.001 0.000 0.328 63 A C 0.262 177.771 177.584 -0.125 0.000 1.123 63 A CA -0.501 51.460 52.037 -0.126 0.000 0.861 63 A CB 0.217 19.114 19.000 -0.173 0.000 1.272 63 A HN 0.972 nan 8.150 nan 0.000 0.490 64 E N 0.442 120.574 120.200 -0.113 0.000 2.568 64 E HA -0.017 4.334 4.350 0.001 0.000 0.262 64 E C 0.462 176.987 176.600 -0.126 0.000 0.961 64 E CA 0.042 56.385 56.400 -0.095 0.000 0.945 64 E CB 0.356 30.010 29.700 -0.078 0.000 0.924 64 E HN 0.568 nan 8.360 nan 0.000 0.467 65 R N 3.394 123.835 120.500 -0.098 0.000 2.489 65 R HA 0.173 4.514 4.340 0.001 0.000 0.287 65 R C 0.854 177.101 176.300 -0.088 0.000 1.053 65 R CA 0.760 56.798 56.100 -0.103 0.000 1.036 65 R CB 0.366 30.632 30.300 -0.057 0.000 0.966 65 R HN 0.758 nan 8.270 nan 0.000 0.432 66 G N 2.181 110.918 108.800 -0.105 0.000 2.241 66 G HA2 -0.397 3.563 3.960 0.001 0.000 0.244 66 G HA3 -0.397 3.563 3.960 0.001 0.000 0.244 66 G C 0.873 175.732 174.900 -0.068 0.000 0.998 66 G CA 0.551 45.617 45.100 -0.056 0.000 0.621 66 G HN 0.848 nan 8.290 nan 0.000 0.519 67 S N -0.034 115.593 115.700 -0.120 0.000 2.428 67 S HA 0.116 4.587 4.470 0.001 0.000 0.230 67 S C 1.479 176.021 174.600 -0.098 0.000 1.014 67 S CA 1.490 59.632 58.200 -0.097 0.000 0.957 67 S CB -0.184 62.947 63.200 -0.116 0.000 0.784 67 S HN 1.136 nan 8.310 nan 0.000 0.499 68 R N -0.519 119.847 120.500 -0.224 0.000 3.951 68 R HA -0.090 4.250 4.340 0.001 0.000 0.352 68 R C -0.932 175.336 176.300 -0.052 0.000 1.178 68 R CA 0.771 56.797 56.100 -0.124 0.000 0.949 68 R CB -2.152 28.243 30.300 0.158 0.000 1.452 68 R HN 0.560 nan 8.270 nan 0.000 0.540 69 I N 1.605 122.073 120.570 -0.170 0.000 2.529 69 I HA 0.119 4.289 4.170 0.001 0.000 0.284 69 I C 0.683 176.755 176.117 -0.074 0.000 1.082 69 I CA -0.040 61.200 61.300 -0.099 0.000 1.406 69 I CB 0.845 38.719 38.000 -0.211 0.000 1.405 69 I HN -0.004 nan 8.210 nan 0.000 0.548 70 I N 5.588 126.156 120.570 -0.003 0.000 2.448 70 I HA 0.196 4.366 4.170 0.001 0.000 0.281 70 I C -0.254 175.865 176.117 0.004 0.000 1.027 70 I CA -0.107 61.190 61.300 -0.006 0.000 1.111 70 I CB 1.258 39.261 38.000 0.005 0.000 1.236 70 I HN 0.404 nan 8.210 nan 0.000 0.452 71 S N 5.432 121.106 115.700 -0.044 0.000 2.530 71 S HA 0.481 4.952 4.470 0.001 0.000 0.322 71 S C 0.421 175.015 174.600 -0.010 0.000 1.085 71 S CA -0.514 57.667 58.200 -0.033 0.000 1.096 71 S CB 1.119 64.228 63.200 -0.151 0.000 0.988 71 S HN 0.434 nan 8.310 nan 0.000 0.466 72 V N 2.307 122.239 119.914 0.030 0.000 3.099 72 V HA 0.465 4.586 4.120 0.001 0.000 0.356 72 V C 0.201 176.302 176.094 0.011 0.000 1.364 72 V CA -0.904 61.413 62.300 0.029 0.000 1.229 72 V CB -1.083 30.781 31.823 0.069 0.000 1.227 72 V HN 0.695 nan 8.190 nan 0.000 0.493 73 N N 3.196 121.907 118.700 0.018 0.000 2.301 73 N HA 0.403 5.144 4.740 0.001 0.000 0.267 73 N C 0.811 176.318 175.510 -0.004 0.000 1.304 73 N CA 1.958 55.017 53.050 0.015 0.000 0.851 73 N CB 0.597 39.098 38.487 0.024 0.000 1.070 73 N HN 0.997 nan 8.380 nan 0.000 0.483 74 G N 0.639 109.438 108.800 -0.001 0.000 2.342 74 G HA2 0.024 3.985 3.960 0.001 0.000 0.220 74 G HA3 0.024 3.985 3.960 0.001 0.000 0.220 74 G C 0.537 175.446 174.900 0.015 0.000 1.243 74 G CA 0.183 45.285 45.100 0.004 0.000 1.083 74 G HN 0.626 nan 8.290 nan 0.000 0.500 75 A N -0.521 122.315 122.820 0.026 0.000 2.015 75 A HA 0.453 4.774 4.320 0.001 0.000 0.219 75 A C 2.712 180.313 177.584 0.028 0.000 1.163 75 A CA 2.839 54.908 52.037 0.053 0.000 0.646 75 A CB -0.781 18.236 19.000 0.030 0.000 0.806 75 A HN 2.313 nan 8.150 nan 0.000 0.448 76 A N -0.417 122.380 122.820 -0.039 0.000 2.209 76 A HA 0.372 4.692 4.320 0.001 0.000 0.212 76 A C 2.130 179.586 177.584 -0.214 0.000 1.158 76 A CA 1.191 53.116 52.037 -0.186 0.000 0.742 76 A CB -0.650 18.330 19.000 -0.034 0.000 0.790 76 A HN 0.931 nan 8.150 nan 0.000 0.472 77 A N -0.909 121.859 122.820 -0.086 0.000 2.178 77 A HA -0.118 4.203 4.320 0.001 0.000 0.218 77 A C 1.628 179.119 177.584 -0.154 0.000 1.157 77 A CA 1.488 53.464 52.037 -0.102 0.000 0.689 77 A CB -0.800 18.146 19.000 -0.090 0.000 0.787 77 A HN 0.659 nan 8.150 nan 0.000 0.465 78 H N -2.256 116.717 119.070 -0.162 0.000 2.546 78 H HA -0.003 4.553 4.556 0.001 0.000 0.277 78 H C 1.510 176.732 175.328 -0.177 0.000 1.004 78 H CA 1.550 57.514 56.048 -0.141 0.000 1.231 78 H CB 0.009 29.695 29.762 -0.125 0.000 1.382 78 H HN 0.553 nan 8.280 nan 0.000 0.580 79 C N -0.618 118.560 119.300 -0.203 0.000 3.230 79 C HA 0.736 5.197 4.460 0.001 0.000 0.300 79 C C 1.017 175.955 174.990 -0.086 0.000 1.292 79 C CA 0.134 58.992 59.018 -0.267 0.000 1.707 79 C CB -0.318 26.884 27.740 -0.897 0.000 2.181 79 C HN 0.532 nan 8.230 nan 0.000 0.655 80 A N 0.252 123.035 122.820 -0.062 0.000 2.574 80 A HA 0.744 5.065 4.320 0.001 0.000 0.297 80 A C -0.666 176.919 177.584 0.001 0.000 1.062 80 A CA -0.067 51.991 52.037 0.034 0.000 0.686 80 A CB 0.957 20.036 19.000 0.131 0.000 1.285 80 A HN 0.177 nan 8.150 nan 0.000 0.403 81 S N -0.324 115.382 115.700 0.010 0.000 2.664 81 S HA 0.663 5.134 4.470 0.001 0.000 0.304 81 S C 0.158 174.761 174.600 0.006 0.000 1.099 81 S CA -0.307 57.890 58.200 -0.005 0.000 1.003 81 S CB 1.706 64.898 63.200 -0.012 0.000 1.092 81 S HN 1.887 nan 8.310 nan 0.000 0.525 82 V N 1.304 121.215 119.914 -0.006 0.000 2.655 82 V HA 0.547 4.667 4.120 0.001 0.000 0.300 82 V C 1.093 177.184 176.094 -0.004 0.000 1.044 82 V CA 1.314 63.611 62.300 -0.005 0.000 1.095 82 V CB -0.022 31.784 31.823 -0.030 0.000 0.952 82 V HN 1.439 nan 8.190 nan 0.000 0.485 83 G N 3.969 112.770 108.800 0.002 0.000 2.258 83 G HA2 -0.215 3.745 3.960 0.001 0.000 0.233 83 G HA3 -0.215 3.745 3.960 0.001 0.000 0.233 83 G C -0.058 174.847 174.900 0.008 0.000 1.006 83 G CA 0.207 45.309 45.100 0.003 0.000 0.620 83 G HN 0.920 nan 8.290 nan 0.000 0.511 84 D N 0.879 121.288 120.400 0.015 0.000 2.455 84 D HA 0.410 5.051 4.640 0.001 0.000 0.241 84 D C 1.034 177.344 176.300 0.017 0.000 1.138 84 D CA 0.235 54.250 54.000 0.025 0.000 0.877 84 D CB 0.658 41.484 40.800 0.044 0.000 1.187 84 D HN 0.416 nan 8.370 nan 0.000 0.451 85 I N 2.090 122.669 120.570 0.014 0.000 2.395 85 I HA 0.221 4.392 4.170 0.001 0.000 0.289 85 I C 0.383 176.506 176.117 0.010 0.000 1.023 85 I CA -0.626 60.671 61.300 -0.005 0.000 1.350 85 I CB 0.949 38.943 38.000 -0.010 0.000 1.409 85 I HN 0.086 nan 8.210 nan 0.000 0.507 86 V N 4.656 124.560 119.914 -0.017 0.000 3.102 86 V HA 0.648 4.769 4.120 0.001 0.000 0.312 86 V C -0.687 175.385 176.094 -0.036 0.000 1.135 86 V CA -0.841 61.458 62.300 -0.001 0.000 1.022 86 V CB 2.268 34.084 31.823 -0.010 0.000 1.056 86 V HN 0.529 nan 8.190 nan 0.000 0.436 87 I N 2.564 123.139 120.570 0.009 0.000 2.404 87 I HA 0.552 4.722 4.170 0.001 0.000 0.293 87 I C -0.693 175.305 176.117 -0.199 0.000 0.992 87 I CA -0.447 60.852 61.300 -0.001 0.000 1.149 87 I CB 1.848 39.993 38.000 0.242 0.000 1.315 87 I HN 0.509 nan 8.210 nan 0.000 0.446 88 I N 5.673 126.106 120.570 -0.228 0.000 2.389 88 I HA 0.681 4.851 4.170 0.001 0.000 0.288 88 I C -0.149 175.766 176.117 -0.336 0.000 0.999 88 I CA -0.358 60.746 61.300 -0.326 0.000 1.129 88 I CB 1.766 39.638 38.000 -0.213 0.000 1.288 88 I HN 0.617 nan 8.210 nan 0.000 0.444 89 A N 4.473 127.003 122.820 -0.482 0.000 2.435 89 A HA 0.865 5.186 4.320 0.001 0.000 0.304 89 A C -0.518 176.897 177.584 -0.282 0.000 1.064 89 A CA -0.520 51.266 52.037 -0.418 0.000 0.727 89 A CB 1.928 20.568 19.000 -0.600 0.000 1.284 89 A HN 0.671 nan 8.150 nan 0.000 0.415 90 S N 0.290 115.838 115.700 -0.255 0.000 2.600 90 S HA 0.916 5.386 4.470 0.001 0.000 0.300 90 S C -1.090 173.343 174.600 -0.277 0.000 1.087 90 S CA -0.487 57.645 58.200 -0.113 0.000 0.965 90 S CB 1.052 64.226 63.200 -0.044 0.000 1.089 90 S HN 0.554 nan 8.310 nan 0.000 0.496 91 F N 0.553 120.499 119.950 -0.006 0.000 2.551 91 F HA 0.687 5.215 4.527 0.001 0.000 0.316 91 F C -0.002 175.771 175.800 -0.045 0.000 1.089 91 F CA -0.732 57.266 58.000 -0.004 0.000 0.915 91 F CB 2.457 41.465 39.000 0.014 0.000 1.186 91 F HN 0.700 nan 8.300 nan 0.000 0.456 92 V N -1.283 118.662 119.914 0.051 0.000 3.074 92 V HA 0.919 5.039 4.120 0.001 0.000 0.314 92 V C -0.496 175.530 176.094 -0.113 0.000 1.117 92 V CA -0.904 61.351 62.300 -0.075 0.000 1.014 92 V CB 1.506 33.200 31.823 -0.215 0.000 1.057 92 V HN 0.820 nan 8.190 nan 0.000 0.438 93 T N 1.083 115.566 114.554 -0.118 0.000 2.888 93 T HA 0.872 5.222 4.350 0.001 0.000 0.284 93 T C -0.452 174.152 174.700 -0.160 0.000 1.017 93 T CA -0.600 61.431 62.100 -0.115 0.000 1.022 93 T CB 1.609 70.441 68.868 -0.060 0.000 1.013 93 T HN 1.637 nan 8.240 nan 0.000 0.465 94 M N -0.644 118.869 119.600 -0.144 0.000 2.732 94 M HA 0.577 5.058 4.480 0.001 0.000 0.272 94 M C -3.366 172.891 176.300 -0.071 0.000 1.203 94 M CA -2.215 53.011 55.300 -0.124 0.000 0.841 94 M CB 1.235 33.719 32.600 -0.192 0.000 1.685 94 M HN 0.238 nan 8.290 nan 0.000 0.492 95 P HA 0.067 nan 4.420 nan 0.000 0.268 95 P C -0.307 176.988 177.300 -0.009 0.000 1.208 95 P CA 0.338 63.426 63.100 -0.019 0.000 0.777 95 P CB 0.446 32.140 31.700 -0.009 0.000 0.875 96 D N 1.682 122.082 120.400 0.000 0.000 2.133 96 D HA -0.270 4.371 4.640 0.001 0.000 0.192 96 D C 1.571 177.887 176.300 0.026 0.000 1.001 96 D CA 1.538 55.545 54.000 0.013 0.000 0.844 96 D CB -0.220 40.588 40.800 0.012 0.000 0.944 96 D HN 0.473 nan 8.370 nan 0.000 0.447 97 E N -0.044 120.170 120.200 0.024 0.000 2.085 97 E HA -0.244 4.107 4.350 0.001 0.000 0.194 97 E C 1.822 178.451 176.600 0.049 0.000 0.994 97 E CA 1.238 57.657 56.400 0.032 0.000 0.801 97 E CB -0.031 29.684 29.700 0.025 0.000 0.743 97 E HN 0.378 nan 8.360 nan 0.000 0.453 98 E N 0.217 120.447 120.200 0.050 0.000 2.107 98 E HA -0.040 4.311 4.350 0.001 0.000 0.191 98 E C 1.880 178.557 176.600 0.128 0.000 0.982 98 E CA 1.086 57.536 56.400 0.084 0.000 0.809 98 E CB -0.222 29.515 29.700 0.061 0.000 0.756 98 E HN 0.357 nan 8.360 nan 0.000 0.459 99 A N 0.924 123.794 122.820 0.083 0.000 1.972 99 A HA -0.205 4.116 4.320 0.001 0.000 0.219 99 A C 1.928 179.607 177.584 0.157 0.000 1.169 99 A CA 1.337 53.441 52.037 0.112 0.000 0.635 99 A CB -0.385 18.640 19.000 0.042 0.000 0.810 99 A HN 0.081 nan 8.150 nan 0.000 0.446 100 R N -0.686 119.880 120.500 0.110 0.000 2.193 100 R HA -0.081 4.259 4.340 0.001 0.000 0.229 100 R C 1.421 177.781 176.300 0.101 0.000 1.110 100 R CA 1.618 57.774 56.100 0.093 0.000 0.988 100 R CB -0.253 30.085 30.300 0.063 0.000 0.871 100 R HN 0.727 nan 8.270 nan 0.000 0.458 101 T N -4.298 110.333 114.554 0.128 0.000 3.043 101 T HA 0.031 4.382 4.350 0.001 0.000 0.272 101 T C 0.196 174.968 174.700 0.120 0.000 0.990 101 T CA -0.662 61.496 62.100 0.097 0.000 0.897 101 T CB -0.003 68.905 68.868 0.067 0.000 1.111 101 T HN 0.249 nan 8.240 nan 0.000 0.529 102 W N 3.088 124.394 121.300 0.010 0.000 2.293 102 W HA 0.255 4.915 4.660 0.000 0.000 0.342 102 W C -0.204 176.316 176.519 0.002 0.000 1.274 102 W CA 0.055 57.404 57.345 0.007 0.000 1.290 102 W CB 0.352 29.819 29.460 0.012 0.000 1.176 102 W HN 0.188 nan 8.180 nan 0.000 0.570 103 R N 7.977 127.775 120.500 -1.170 0.000 2.451 103 R HA 0.365 4.706 4.340 0.001 0.000 0.307 103 R C -2.357 173.310 176.300 -1.055 0.000 0.965 103 R CA -1.626 53.993 56.100 -0.802 0.000 0.865 103 R CB 1.527 31.522 30.300 -0.508 0.000 1.174 103 R HN 0.130 nan 8.270 nan 0.000 0.455 104 P HA 0.082 nan 4.420 nan 0.000 0.272 104 P C -1.144 176.032 177.300 -0.207 0.000 1.230 104 P CA -0.345 62.628 63.100 -0.212 0.000 0.788 104 P CB 0.612 32.289 31.700 -0.038 0.000 0.949 105 N N 0.826 119.453 118.700 -0.120 0.000 2.420 105 N HA 0.251 4.992 4.740 0.001 0.000 0.249 105 N C -0.857 174.579 175.510 -0.124 0.000 1.033 105 N CA -0.191 52.791 53.050 -0.113 0.000 0.944 105 N CB 0.830 39.279 38.487 -0.062 0.000 1.113 105 N HN 0.101 nan 8.380 nan 0.000 0.502 106 V N 1.191 121.005 119.914 -0.167 0.000 2.448 106 V HA 0.663 4.783 4.120 0.001 0.000 0.295 106 V C -0.031 175.847 176.094 -0.361 0.000 1.025 106 V CA -0.993 61.133 62.300 -0.290 0.000 0.859 106 V CB 1.527 33.122 31.823 -0.381 0.000 0.988 106 V HN 0.679 nan 8.190 nan 0.000 0.431 107 A N 4.558 127.157 122.820 -0.369 0.000 2.303 107 A HA 0.848 5.168 4.320 0.001 0.000 0.320 107 A C -1.310 175.945 177.584 -0.548 0.000 1.192 107 A CA -0.397 51.393 52.037 -0.412 0.000 0.821 107 A CB 0.576 19.402 19.000 -0.290 0.000 1.188 107 A HN 0.702 nan 8.150 nan 0.000 0.492 108 Y N 0.725 120.826 120.300 -0.332 0.000 2.387 108 Y HA 0.667 5.217 4.550 0.001 0.000 0.330 108 Y C -0.425 175.156 175.900 -0.532 0.000 1.133 108 Y CA -0.310 57.684 58.100 -0.178 0.000 1.152 108 Y CB 1.502 39.923 38.460 -0.065 0.000 1.215 108 Y HN 0.585 nan 8.280 nan 0.000 0.466 109 F N 0.025 120.025 119.950 0.083 0.000 2.563 109 F HA 0.737 5.264 4.527 0.001 0.000 0.316 109 F C 0.176 175.982 175.800 0.011 0.000 1.076 109 F CA -0.872 57.113 58.000 -0.025 0.000 0.921 109 F CB 1.720 40.639 39.000 -0.133 0.000 1.209 109 F HN 0.490 nan 8.300 nan 0.000 0.462 110 E N 0.444 120.748 120.200 0.173 0.000 2.312 110 E HA 0.704 5.054 4.350 0.001 0.000 0.267 110 E C 0.388 177.053 176.600 0.108 0.000 0.894 110 E CA -0.801 55.665 56.400 0.110 0.000 0.773 110 E CB 1.145 30.883 29.700 0.063 0.000 1.241 110 E HN 1.450 nan 8.360 nan 0.000 0.432 111 G N 0.958 109.803 108.800 0.074 0.000 2.629 111 G HA2 -0.339 3.622 3.960 0.001 0.000 0.313 111 G HA3 -0.339 3.622 3.960 0.001 0.000 0.313 111 G C 0.524 175.465 174.900 0.068 0.000 1.217 111 G CA 0.804 45.940 45.100 0.061 0.000 0.994 111 G HN 1.290 nan 8.290 nan 0.000 0.549 112 D N 2.031 122.477 120.400 0.076 0.000 2.896 112 D HA 0.366 5.007 4.640 0.001 0.000 0.240 112 D C 0.915 177.289 176.300 0.124 0.000 1.193 112 D CA 0.310 54.358 54.000 0.080 0.000 0.983 112 D CB -1.139 39.703 40.800 0.070 0.000 1.074 112 D HN 0.456 nan 8.370 nan 0.000 0.496 113 N N 0.544 119.317 118.700 0.122 0.000 2.721 113 N HA -0.225 4.516 4.740 0.001 0.000 0.249 113 N C -0.604 175.128 175.510 0.372 0.000 1.072 113 N CA 1.201 54.352 53.050 0.169 0.000 0.710 113 N CB -1.809 36.778 38.487 0.165 0.000 0.993 113 N HN 0.689 nan 8.380 nan 0.000 0.547 114 E N 0.048 120.422 120.200 0.289 0.000 2.194 114 E HA 0.395 4.746 4.350 0.001 0.000 0.284 114 E C 0.503 177.175 176.600 0.119 0.000 1.035 114 E CA -0.428 56.100 56.400 0.213 0.000 0.836 114 E CB 0.636 30.408 29.700 0.120 0.000 1.070 114 E HN 0.358 nan 8.360 nan 0.000 0.401 115 M N 2.508 122.093 119.600 -0.025 0.000 2.200 115 M HA 0.447 4.928 4.480 0.001 0.000 0.355 115 M C 0.634 176.803 176.300 -0.219 0.000 1.283 115 M CA 0.019 55.065 55.300 -0.424 0.000 1.124 115 M CB 0.518 32.874 32.600 -0.407 0.000 1.625 115 M HN 0.689 nan 8.290 nan 0.000 0.463 116 K N 0.000 120.257 120.400 -0.239 0.000 2.780 116 K HA 0.000 4.321 4.320 0.001 0.000 0.191 116 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 116 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543