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_H 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 0.000 176.303 176.300 0.006 0.000 1.140 2 M CA 0.000 55.302 55.300 0.004 0.000 0.988 2 M CB 0.000 32.604 32.600 0.006 0.000 1.302 3 I N -3.674 116.902 120.570 0.010 0.000 2.608 3 I HA 0.779 nan 4.170 nan 0.000 0.295 3 I C -1.886 174.245 176.117 0.023 0.000 1.049 3 I CA -1.258 60.050 61.300 0.014 0.000 1.063 3 I CB 3.503 41.510 38.000 0.012 0.000 1.248 3 I HN -0.010 8.207 8.210 0.012 0.000 0.424 4 R N 3.206 123.726 120.500 0.032 0.000 2.740 4 R HA 0.445 nan 4.340 nan 0.000 0.273 4 R C -1.079 175.259 176.300 0.062 0.000 0.998 4 R CA -1.564 54.564 56.100 0.046 0.000 0.900 4 R CB 4.799 35.127 30.300 0.048 0.000 1.223 4 R HN 0.707 8.996 8.270 0.031 0.000 0.466 5 G N 0.250 109.098 108.800 0.080 0.000 2.390 5 G HA2 0.545 nan 3.960 nan 0.000 0.270 5 G HA3 0.545 nan 3.960 nan 0.000 0.270 5 G C -1.621 173.376 174.900 0.162 0.000 1.211 5 G CA -0.764 44.393 45.100 0.094 0.000 0.842 5 G HN 0.317 8.655 8.290 0.081 0.000 0.519 6 I N 3.147 123.807 120.570 0.150 0.000 2.382 6 I HA 0.309 nan 4.170 nan 0.000 0.286 6 I C -0.930 175.299 176.117 0.187 0.000 1.002 6 I CA -0.823 60.606 61.300 0.216 0.000 1.135 6 I CB 1.411 39.468 38.000 0.095 0.000 1.288 6 I HN 0.745 9.021 8.210 0.110 0.000 0.448 7 R N 6.716 127.377 120.500 0.267 0.000 2.531 7 R HA 0.572 nan 4.340 nan 0.000 0.273 7 R C -0.739 175.551 176.300 -0.017 0.000 1.070 7 R CA -2.054 54.088 56.100 0.070 0.000 1.112 7 R CB 1.015 31.281 30.300 -0.057 0.000 1.049 7 R HN -0.133 8.407 8.270 0.450 0.000 0.508 8 G N -2.366 106.403 108.800 -0.052 0.000 2.718 8 G HA2 0.791 nan 3.960 nan 0.000 0.295 8 G HA3 0.791 nan 3.960 nan 0.000 0.295 8 G C -3.170 171.727 174.900 -0.006 0.000 1.421 8 G CA -0.092 44.925 45.100 -0.139 0.000 0.902 8 G HN -0.322 7.974 8.290 0.009 0.000 0.501 9 A N -0.306 122.543 122.820 0.048 0.000 2.574 9 A HA 0.995 nan 4.320 nan 0.000 0.297 9 A C -2.756 174.894 177.584 0.109 0.000 1.062 9 A CA -0.824 51.297 52.037 0.139 0.000 0.686 9 A CB 3.371 22.532 19.000 0.268 0.000 1.285 9 A HN 0.274 8.399 8.150 -0.042 0.000 0.403 10 T N -0.673 113.921 114.554 0.067 0.000 2.792 10 T HA 0.604 nan 4.350 nan 0.000 0.303 10 T C -2.498 172.219 174.700 0.029 0.000 1.310 10 T CA -1.187 60.939 62.100 0.044 0.000 1.007 10 T CB 2.969 71.846 68.868 0.016 0.000 1.335 10 T HN 0.416 8.691 8.240 0.058 0.000 0.504 11 T N -2.150 112.415 114.554 0.018 0.000 2.916 11 T HA 0.833 nan 4.350 nan 0.000 0.292 11 T C -1.376 173.323 174.700 -0.001 0.000 1.055 11 T CA -2.442 59.663 62.100 0.007 0.000 1.009 11 T CB 2.607 71.479 68.868 0.008 0.000 1.118 11 T HN -0.202 8.048 8.240 0.018 0.000 0.497 12 V N -4.819 115.091 119.914 -0.007 0.000 2.864 12 V HA 0.661 nan 4.120 nan 0.000 0.314 12 V C -0.751 175.337 176.094 -0.009 0.000 1.073 12 V CA -3.209 59.085 62.300 -0.010 0.000 0.956 12 V CB 3.195 35.008 31.823 -0.016 0.000 1.023 12 V HN 0.361 8.545 8.190 -0.009 0.000 0.435 13 E N 1.641 121.836 120.200 -0.008 0.000 2.170 13 E HA -0.075 nan 4.350 nan 0.000 0.191 13 E C -0.348 176.248 176.600 -0.007 0.000 0.981 13 E CA 1.200 57.596 56.400 -0.006 0.000 0.830 13 E CB 0.814 30.511 29.700 -0.005 0.000 0.775 13 E HN 0.081 8.683 8.360 -0.008 -0.247 0.470 14 R N -1.896 118.599 120.500 -0.009 0.000 2.621 14 R HA 0.208 nan 4.340 nan 0.000 0.284 14 R C -1.697 174.596 176.300 -0.012 0.000 0.998 14 R CA -1.166 54.930 56.100 -0.008 0.000 0.895 14 R CB 2.473 32.769 30.300 -0.007 0.000 1.195 14 R HN -0.869 7.499 8.270 -0.011 -0.104 0.450 15 D N 3.647 124.041 120.400 -0.010 0.000 2.608 15 D HA -0.022 nan 4.640 nan 0.000 0.224 15 D C -1.133 175.160 176.300 -0.012 0.000 1.123 15 D CA -0.086 53.904 54.000 -0.016 0.000 1.030 15 D CB -0.652 40.144 40.800 -0.007 0.000 1.093 15 D HN 0.195 8.562 8.370 -0.004 0.000 0.497 16 T N 2.583 117.127 114.554 -0.015 0.000 2.907 16 T HA 0.290 nan 4.350 nan 0.000 0.292 16 T C 0.196 174.886 174.700 -0.017 0.000 1.043 16 T CA -1.929 60.163 62.100 -0.013 0.000 1.003 16 T CB 2.875 71.737 68.868 -0.009 0.000 1.084 16 T HN -0.418 7.774 8.240 -0.018 0.037 0.483 17 E N 5.599 125.790 120.200 -0.015 0.000 2.070 17 E HA -0.446 nan 4.350 nan 0.000 0.197 17 E C 0.836 177.430 176.600 -0.011 0.000 1.004 17 E CA 4.121 60.513 56.400 -0.013 0.000 0.805 17 E CB -0.166 29.529 29.700 -0.007 0.000 0.744 17 E HN 0.681 9.033 8.360 -0.013 0.000 0.451 18 E N -2.150 118.045 120.200 -0.009 0.000 2.110 18 E HA -0.294 nan 4.350 nan 0.000 0.193 18 E C 2.149 178.742 176.600 -0.012 0.000 0.988 18 E CA 3.126 59.520 56.400 -0.010 0.000 0.804 18 E CB -0.310 29.385 29.700 -0.008 0.000 0.745 18 E HN -0.500 7.854 8.360 -0.009 0.000 0.458 19 E N 0.291 120.483 120.200 -0.013 0.000 2.047 19 E HA -0.211 nan 4.350 nan 0.000 0.191 19 E C 2.231 178.821 176.600 -0.017 0.000 0.987 19 E CA 2.205 58.596 56.400 -0.014 0.000 0.799 19 E CB -0.315 29.377 29.700 -0.014 0.000 0.752 19 E HN -0.752 7.600 8.360 -0.013 0.000 0.449 20 I N 0.081 120.640 120.570 -0.019 0.000 2.142 20 I HA -0.498 nan 4.170 nan 0.000 0.240 20 I C 2.194 178.301 176.117 -0.017 0.000 1.078 20 I CA 4.322 65.609 61.300 -0.021 0.000 1.343 20 I CB 0.064 38.047 38.000 -0.028 0.000 1.046 20 I HN 0.007 8.205 8.210 -0.020 0.000 0.405 21 L N -2.927 118.288 121.223 -0.014 0.000 2.201 21 L HA -0.399 nan 4.340 nan 0.000 0.212 21 L C 2.196 179.052 176.870 -0.023 0.000 1.105 21 L CA 2.836 57.667 54.840 -0.014 0.000 0.775 21 L CB -0.966 41.088 42.059 -0.009 0.000 0.913 21 L HN -0.210 8.012 8.230 -0.013 0.000 0.440 22 Q N 0.197 119.984 119.800 -0.022 0.000 2.049 22 Q HA -0.297 nan 4.340 nan 0.000 0.198 22 Q C 2.333 178.316 176.000 -0.029 0.000 0.971 22 Q CA 3.528 59.315 55.803 -0.026 0.000 0.833 22 Q CB -0.078 28.648 28.738 -0.021 0.000 0.896 22 Q HN -0.330 7.820 8.270 -0.019 0.109 0.434 23 K N -0.731 119.655 120.400 -0.024 0.000 2.057 23 K HA -0.277 nan 4.320 nan 0.000 0.207 23 K C 2.660 179.242 176.600 -0.030 0.000 1.049 23 K CA 2.698 58.971 56.287 -0.023 0.000 0.931 23 K CB -0.538 31.953 32.500 -0.016 0.000 0.714 23 K HN -0.182 8.056 8.250 -0.021 0.000 0.440 24 T N 2.552 117.088 114.554 -0.030 0.000 2.708 24 T HA -0.250 nan 4.350 nan 0.000 0.266 24 T C 1.613 176.277 174.700 -0.061 0.000 1.037 24 T CA 5.108 67.186 62.100 -0.036 0.000 1.146 24 T CB -0.557 68.297 68.868 -0.024 0.000 0.865 24 T HN 0.174 8.399 8.240 -0.025 0.000 0.435 25 K N 1.312 121.672 120.400 -0.066 0.000 2.057 25 K HA -0.433 nan 4.320 nan 0.000 0.207 25 K C 1.916 178.456 176.600 -0.100 0.000 1.049 25 K CA 3.497 59.726 56.287 -0.096 0.000 0.931 25 K CB -0.306 32.146 32.500 -0.081 0.000 0.714 25 K HN -0.178 8.041 8.250 -0.051 0.000 0.440 26 Q N -1.252 118.505 119.800 -0.072 0.000 2.124 26 Q HA -0.335 nan 4.340 nan 0.000 0.202 26 Q C 2.794 178.751 176.000 -0.072 0.000 0.977 26 Q CA 2.858 58.621 55.803 -0.067 0.000 0.850 26 Q CB 0.010 28.720 28.738 -0.046 0.000 0.901 26 Q HN -0.384 7.851 8.270 -0.058 0.000 0.429 27 L N 0.600 121.783 121.223 -0.066 0.000 1.994 27 L HA -0.292 nan 4.340 nan 0.000 0.208 27 L C 1.354 178.168 176.870 -0.094 0.000 1.071 27 L CA 3.016 57.816 54.840 -0.066 0.000 0.745 27 L CB -0.350 41.679 42.059 -0.049 0.000 0.892 27 L HN -0.086 8.036 8.230 -0.058 0.074 0.431 28 L N -2.052 119.098 121.223 -0.121 0.000 2.013 28 L HA -0.607 nan 4.340 nan 0.000 0.212 28 L C 2.144 178.888 176.870 -0.211 0.000 1.073 28 L CA 3.595 58.325 54.840 -0.184 0.000 0.753 28 L CB -0.732 41.175 42.059 -0.254 0.000 0.890 28 L HN -0.042 8.123 8.230 -0.109 0.000 0.432 29 E N -2.080 118.004 120.200 -0.192 0.000 2.097 29 E HA -0.459 nan 4.350 nan 0.000 0.196 29 E C 2.399 178.931 176.600 -0.114 0.000 1.000 29 E CA 3.473 59.773 56.400 -0.167 0.000 0.804 29 E CB -0.476 29.145 29.700 -0.130 0.000 0.740 29 E HN 0.104 8.358 8.360 -0.175 0.000 0.454 30 K N -0.757 119.588 120.400 -0.092 0.000 2.155 30 K HA -0.162 nan 4.320 nan 0.000 0.203 30 K C 2.405 178.966 176.600 -0.066 0.000 1.052 30 K CA 2.071 58.317 56.287 -0.069 0.000 0.948 30 K CB -0.524 31.939 32.500 -0.061 0.000 0.728 30 K HN -0.738 7.347 8.250 -0.096 0.108 0.448 31 I N 0.444 120.969 120.570 -0.075 0.000 2.252 31 I HA -0.499 nan 4.170 nan 0.000 0.245 31 I C 1.813 177.916 176.117 -0.023 0.000 1.102 31 I CA 4.135 65.403 61.300 -0.055 0.000 1.385 31 I CB 0.063 38.035 38.000 -0.046 0.000 1.064 31 I HN -0.371 7.785 8.210 -0.090 0.000 0.414 32 I N -0.507 120.041 120.570 -0.036 0.000 2.142 32 I HA -0.691 nan 4.170 nan 0.000 0.240 32 I C 1.687 177.810 176.117 0.008 0.000 1.078 32 I CA 4.794 66.101 61.300 0.013 0.000 1.343 32 I CB -0.302 37.669 38.000 -0.048 0.000 1.046 32 I HN -0.125 8.033 8.210 -0.087 0.000 0.405 33 E N -0.430 119.753 120.200 -0.028 0.000 2.058 33 E HA -0.430 nan 4.350 nan 0.000 0.194 33 E C 1.875 178.475 176.600 0.001 0.000 0.997 33 E CA 3.369 59.753 56.400 -0.027 0.000 0.801 33 E CB -0.113 29.564 29.700 -0.038 0.000 0.746 33 E HN -0.098 8.232 8.360 -0.050 0.000 0.450 34 E N -4.169 116.027 120.200 -0.006 0.000 2.204 34 E HA -0.182 nan 4.350 nan 0.000 0.194 34 E C 1.178 177.789 176.600 0.018 0.000 0.989 34 E CA 1.602 58.001 56.400 -0.002 0.000 0.824 34 E CB 0.209 29.889 29.700 -0.033 0.000 0.756 34 E HN -0.311 8.035 8.360 -0.022 0.000 0.477 35 N N -4.988 113.735 118.700 0.039 0.000 2.177 35 N HA 0.109 nan 4.740 nan 0.000 0.218 35 N C -0.342 175.259 175.510 0.151 0.000 1.182 35 N CA -0.148 52.938 53.050 0.059 0.000 0.882 35 N CB 1.823 40.323 38.487 0.022 0.000 1.052 35 N HN -0.485 7.915 8.380 0.034 0.000 0.519 36 H N -0.419 118.666 119.070 0.025 0.000 2.756 36 H HA -0.369 nan 4.556 nan 0.000 0.315 36 H C -1.426 173.940 175.328 0.064 0.000 1.210 36 H CA 1.053 57.125 56.048 0.039 0.000 1.150 36 H CB -1.795 27.979 29.762 0.021 0.000 1.463 36 H HN 0.126 8.485 8.280 0.132 0.000 0.427 37 T N 1.434 116.102 114.554 0.189 0.000 2.832 37 T HA 0.058 nan 4.350 nan 0.000 0.296 37 T C -0.605 174.228 174.700 0.223 0.000 0.968 37 T CA 0.748 62.971 62.100 0.204 0.000 1.107 37 T CB 0.531 69.558 68.868 0.266 0.000 0.916 37 T HN -0.554 7.783 8.240 0.162 0.000 0.517 38 K N 4.318 124.781 120.400 0.105 0.000 2.182 38 K HA 0.560 nan 4.320 nan 0.000 0.262 38 K C 0.040 176.502 176.600 -0.229 0.000 0.957 38 K CA -3.892 52.404 56.287 0.016 0.000 0.842 38 K CB -0.154 32.349 32.500 0.005 0.000 1.099 38 K HN -0.220 8.073 8.250 0.072 0.000 0.438 39 P HA -0.182 nan 4.420 nan 0.000 0.218 39 P C 0.889 177.874 177.300 -0.525 0.000 1.146 39 P CA 2.268 64.709 63.100 -1.098 0.000 0.813 39 P CB 0.089 30.966 31.700 -1.373 0.000 0.778 40 E N -2.209 117.819 120.200 -0.286 0.000 2.427 40 E HA -0.159 nan 4.350 nan 0.000 0.196 40 E C 0.772 177.295 176.600 -0.128 0.000 1.028 40 E CA 1.776 58.076 56.400 -0.166 0.000 0.864 40 E CB -1.513 28.125 29.700 -0.103 0.000 0.813 40 E HN 0.511 8.677 8.360 -0.252 0.044 0.514 41 D N -0.467 119.854 120.400 -0.131 0.000 2.348 41 D HA 0.113 nan 4.640 nan 0.000 0.211 41 D C -1.213 175.040 176.300 -0.078 0.000 0.998 41 D CA 0.627 54.582 54.000 -0.076 0.000 0.873 41 D CB 0.807 41.585 40.800 -0.037 0.000 0.925 41 D HN -0.054 8.042 8.370 -0.174 0.170 0.524 42 V N 1.114 120.945 119.914 -0.139 0.000 2.432 42 V HA 0.021 nan 4.120 nan 0.000 0.271 42 V C 0.884 176.941 176.094 -0.062 0.000 1.046 42 V CA 0.982 63.225 62.300 -0.094 0.000 0.945 42 V CB 0.154 31.870 31.823 -0.179 0.000 0.992 42 V HN -0.610 7.278 8.190 -0.218 0.172 0.471 43 V N 8.492 128.395 119.914 -0.019 0.000 2.244 43 V HA -0.177 nan 4.120 nan 0.000 0.244 43 V C -0.113 175.981 176.094 0.001 0.000 1.042 43 V CA 2.744 65.038 62.300 -0.010 0.000 1.006 43 V CB 0.404 32.229 31.823 0.004 0.000 0.641 43 V HN 0.924 9.112 8.190 -0.004 0.000 0.446 44 Q N -8.088 111.725 119.800 0.021 0.000 2.756 44 Q HA 0.369 nan 4.340 nan 0.000 0.295 44 Q C -2.640 173.397 176.000 0.062 0.000 0.903 44 Q CA -0.847 54.977 55.803 0.036 0.000 0.768 44 Q CB 3.207 31.962 28.738 0.028 0.000 1.472 44 Q HN -0.791 7.496 8.270 0.029 0.000 0.416 45 M N 0.078 119.721 119.600 0.072 0.000 2.457 45 M HA 0.739 nan 4.480 nan 0.000 0.300 45 M C -2.563 173.774 176.300 0.062 0.000 1.141 45 M CA -0.856 54.494 55.300 0.085 0.000 0.901 45 M CB 4.344 37.019 32.600 0.125 0.000 1.687 45 M HN 0.433 8.761 8.290 0.064 0.000 0.449 46 L N 3.092 124.348 121.223 0.056 0.000 2.356 46 L HA 0.768 nan 4.340 nan 0.000 0.277 46 L C -1.911 174.988 176.870 0.049 0.000 0.996 46 L CA -0.952 53.917 54.840 0.047 0.000 0.822 46 L CB 2.514 44.597 42.059 0.040 0.000 1.256 46 L HN 0.745 9.010 8.230 0.059 0.000 0.413 47 L N 3.196 124.450 121.223 0.052 0.000 2.346 47 L HA 0.717 nan 4.340 nan 0.000 0.276 47 L C -1.808 175.094 176.870 0.053 0.000 1.006 47 L CA -1.301 53.569 54.840 0.052 0.000 0.817 47 L CB 2.677 44.771 42.059 0.058 0.000 1.272 47 L HN 0.713 8.976 8.230 0.054 0.000 0.421 48 S N 1.552 117.276 115.700 0.041 0.000 2.566 48 S HA 0.839 nan 4.470 nan 0.000 0.298 48 S C -1.978 172.633 174.600 0.019 0.000 1.083 48 S CA -2.116 56.105 58.200 0.035 0.000 0.978 48 S CB 2.964 66.181 63.200 0.029 0.000 1.073 48 S HN 0.530 8.861 8.310 0.036 0.000 0.491 49 A N -0.376 122.446 122.820 0.002 0.000 2.414 49 A HA 0.800 nan 4.320 nan 0.000 0.306 49 A C -0.814 176.746 177.584 -0.040 0.000 1.054 49 A CA -1.522 50.498 52.037 -0.029 0.000 0.724 49 A CB 2.783 21.745 19.000 -0.063 0.000 1.267 49 A HN -0.015 8.139 8.150 0.008 0.000 0.418 50 T N -0.315 114.213 114.554 -0.044 0.000 2.855 50 T HA 0.123 nan 4.350 nan 0.000 0.314 50 T C -0.213 174.441 174.700 -0.077 0.000 1.077 50 T CA -1.252 60.823 62.100 -0.042 0.000 1.095 50 T CB -1.397 67.452 68.868 -0.032 0.000 0.987 50 T HN 0.158 8.373 8.240 -0.040 0.000 0.546 51 P HA -0.053 nan 4.420 nan 0.000 0.234 51 P C -0.336 176.922 177.300 -0.069 0.000 1.162 51 P CA 1.833 64.906 63.100 -0.044 0.000 0.759 51 P CB -0.236 31.475 31.700 0.018 0.000 0.813 52 D N -3.978 116.366 120.400 -0.093 0.000 2.348 52 D HA -0.128 nan 4.640 nan 0.000 0.211 52 D C -0.419 175.748 176.300 -0.222 0.000 0.998 52 D CA 0.125 54.087 54.000 -0.062 0.000 0.873 52 D CB -0.617 40.173 40.800 -0.016 0.000 0.925 52 D HN 0.196 8.428 8.370 -0.087 0.086 0.524 53 L N 0.098 121.085 121.223 -0.394 0.000 2.282 53 L HA 0.120 nan 4.340 nan 0.000 0.288 53 L C -0.246 176.223 176.870 -0.669 0.000 1.033 53 L CA -0.511 54.114 54.840 -0.359 0.000 0.807 53 L CB 1.047 42.984 42.059 -0.203 0.000 1.209 53 L HN -0.659 7.349 8.230 -0.370 0.000 0.423 54 H N 4.757 123.776 119.070 -0.085 0.000 3.233 54 H HA 0.137 nan 4.556 nan 0.000 0.263 54 H C 0.406 175.650 175.328 -0.141 0.000 1.168 54 H CA 0.176 56.153 56.048 -0.119 0.000 1.159 54 H CB 1.315 31.026 29.762 -0.086 0.000 1.593 54 H HN 0.217 8.925 8.280 -0.119 -0.499 0.580 55 A N 1.386 124.169 122.820 -0.062 0.000 1.897 55 A HA -0.098 nan 4.320 nan 0.000 0.215 55 A C -0.731 176.797 177.584 -0.092 0.000 1.181 55 A CA 2.011 54.016 52.037 -0.054 0.000 0.620 55 A CB 0.849 19.827 19.000 -0.038 0.000 0.821 55 A HN -0.274 8.014 8.150 -0.092 -0.192 0.443 56 V N -3.712 116.116 119.914 -0.142 0.000 3.264 56 V HA 0.296 nan 4.120 nan 0.000 0.294 56 V C -1.616 174.368 176.094 -0.184 0.000 1.429 56 V CA -1.213 61.012 62.300 -0.126 0.000 1.053 56 V CB 3.240 35.048 31.823 -0.024 0.000 1.128 56 V HN -0.549 7.545 8.190 -0.160 0.000 0.452 57 F N 4.036 123.988 119.950 0.003 0.000 2.506 57 F HA 0.349 nan 4.527 nan 0.000 0.371 57 F C -0.955 174.842 175.800 -0.005 0.000 1.078 57 F CA -1.569 56.431 58.000 0.000 0.000 1.195 57 F CB 0.218 39.222 39.000 0.006 0.000 1.099 57 F HN 0.172 8.562 8.300 0.149 0.000 0.548 58 P HA -0.317 nan 4.420 nan 0.000 0.218 58 P C 0.092 177.442 177.300 0.082 0.000 1.146 58 P CA 2.232 65.376 63.100 0.074 0.000 0.813 58 P CB -0.149 31.579 31.700 0.047 0.000 0.778 59 A N -3.283 119.610 122.820 0.121 0.000 2.131 59 A HA -0.249 nan 4.320 nan 0.000 0.220 59 A C 1.977 179.600 177.584 0.064 0.000 1.158 59 A CA 2.467 54.553 52.037 0.081 0.000 0.665 59 A CB -0.882 18.157 19.000 0.064 0.000 0.795 59 A HN -0.325 7.904 8.150 0.179 0.029 0.460 60 K N -0.918 119.533 120.400 0.085 0.000 2.209 60 K HA -0.295 nan 4.320 nan 0.000 0.204 60 K C 1.239 177.855 176.600 0.027 0.000 1.048 60 K CA 2.521 58.843 56.287 0.058 0.000 0.940 60 K CB -0.050 32.497 32.500 0.078 0.000 0.729 60 K HN -0.141 8.033 8.250 0.126 0.151 0.451 61 A N -3.256 119.573 122.820 0.016 0.000 2.066 61 A HA -0.025 nan 4.320 nan 0.000 0.218 61 A C 2.542 180.106 177.584 -0.035 0.000 1.157 61 A CA 2.296 54.324 52.037 -0.015 0.000 0.670 61 A CB -0.278 18.706 19.000 -0.027 0.000 0.804 61 A HN -0.363 7.780 8.150 0.028 0.024 0.453 62 V N -0.251 119.654 119.914 -0.014 0.000 2.407 62 V HA -0.410 nan 4.120 nan 0.000 0.248 62 V C 2.182 178.289 176.094 0.021 0.000 1.055 62 V CA 3.756 66.052 62.300 -0.007 0.000 1.049 62 V CB -0.855 31.013 31.823 0.075 0.000 0.662 62 V HN -0.502 7.563 8.190 0.009 0.131 0.455 63 R N -3.239 117.273 120.500 0.020 0.000 2.193 63 R HA -0.251 nan 4.340 nan 0.000 0.229 63 R C 1.100 177.398 176.300 -0.004 0.000 1.110 63 R CA 2.459 58.566 56.100 0.012 0.000 0.988 63 R CB -0.481 29.821 30.300 0.003 0.000 0.871 63 R HN -0.494 7.774 8.270 0.019 0.013 0.458 64 E N -3.764 116.424 120.200 -0.019 0.000 2.489 64 E HA -0.011 nan 4.350 nan 0.000 0.193 64 E C -0.149 176.423 176.600 -0.047 0.000 1.057 64 E CA -0.749 55.633 56.400 -0.030 0.000 0.866 64 E CB 0.270 29.950 29.700 -0.034 0.000 0.916 64 E HN -0.605 7.569 8.360 -0.025 0.171 0.500 65 L N 1.886 123.070 121.223 -0.065 0.000 2.260 65 L HA 0.095 nan 4.340 nan 0.000 0.289 65 L C -0.435 176.451 176.870 0.026 0.000 1.057 65 L CA -0.423 54.347 54.840 -0.117 0.000 0.811 65 L CB 0.398 42.236 42.059 -0.369 0.000 1.184 65 L HN -0.383 7.645 8.230 -0.044 0.176 0.429 66 S N 4.966 120.690 115.700 0.040 0.000 2.533 66 S HA -0.141 nan 4.470 nan 0.000 0.282 66 S C 0.709 175.426 174.600 0.195 0.000 1.304 66 S CA 1.884 60.134 58.200 0.083 0.000 1.063 66 S CB 0.060 63.288 63.200 0.046 0.000 0.881 66 S HN 0.756 9.064 8.310 -0.004 0.000 0.493 67 G N 2.731 111.618 108.800 0.145 0.000 2.213 67 G HA2 -0.235 nan 3.960 nan 0.000 0.236 67 G HA3 -0.235 nan 3.960 nan 0.000 0.236 67 G C 0.321 175.284 174.900 0.106 0.000 0.991 67 G CA 0.095 45.275 45.100 0.133 0.000 0.629 67 G HN 0.291 8.625 8.290 0.073 0.000 0.517 68 W N 0.107 121.372 121.300 -0.058 0.000 3.223 68 W HA 0.346 nan 4.660 nan 0.000 0.389 68 W C -0.042 176.417 176.519 -0.099 0.000 1.118 68 W CA -1.225 56.092 57.345 -0.047 0.000 1.902 68 W CB -0.182 29.260 29.460 -0.030 0.000 1.094 68 W HN -0.435 7.913 8.180 0.395 0.070 0.666 69 Q N -0.658 119.088 119.800 -0.089 0.000 2.444 69 Q HA -0.198 nan 4.340 nan 0.000 0.206 69 Q C -0.063 175.738 176.000 -0.333 0.000 0.948 69 Q CA 1.566 57.232 55.803 -0.228 0.000 0.946 69 Q CB -1.463 27.061 28.738 -0.358 0.000 1.027 69 Q HN 0.075 8.198 8.270 -0.134 0.067 0.513 70 Y N -2.894 117.406 120.300 0.001 0.000 2.467 70 Y HA 0.115 nan 4.550 nan 0.000 0.250 70 Y C -0.320 175.553 175.900 -0.045 0.000 1.155 70 Y CA -1.649 56.434 58.100 -0.029 0.000 1.249 70 Y CB 0.361 38.788 38.460 -0.055 0.000 1.146 70 Y HN -0.377 7.749 8.280 -0.137 0.071 0.524 71 V N 3.686 123.641 119.914 0.068 0.000 2.488 71 V HA 0.176 nan 4.120 nan 0.000 0.277 71 V C -1.680 174.456 176.094 0.070 0.000 1.046 71 V CA -2.254 60.067 62.300 0.035 0.000 0.986 71 V CB -0.148 31.705 31.823 0.050 0.000 0.989 71 V HN -0.554 7.607 8.190 0.057 0.063 0.475 72 P HA 0.169 nan 4.420 nan 0.000 0.276 72 P C -1.820 175.510 177.300 0.050 0.000 1.243 72 P CA -0.103 63.023 63.100 0.044 0.000 0.768 72 P CB 0.108 31.825 31.700 0.028 0.000 0.856 73 V N -4.341 115.599 119.914 0.042 0.000 2.841 73 V HA 0.664 nan 4.120 nan 0.000 0.310 73 V C -1.541 174.560 176.094 0.012 0.000 1.090 73 V CA -2.186 60.140 62.300 0.043 0.000 0.930 73 V CB 3.238 35.099 31.823 0.063 0.000 1.014 73 V HN -0.002 8.206 8.190 0.029 0.000 0.425 74 T N 3.989 118.552 114.554 0.014 0.000 2.843 74 T HA 0.463 nan 4.350 nan 0.000 0.302 74 T C -2.120 172.594 174.700 0.024 0.000 1.232 74 T CA -0.492 61.601 62.100 -0.010 0.000 1.009 74 T CB 2.617 71.474 68.868 -0.019 0.000 1.254 74 T HN 0.295 8.553 8.240 0.029 0.000 0.504 75 C N 2.831 122.153 119.300 0.037 0.000 2.531 75 C HA 0.876 nan 4.460 nan 0.000 0.369 75 C C -1.171 173.875 174.990 0.094 0.000 1.258 75 C CA -1.864 57.213 59.018 0.098 0.000 1.876 75 C CB 2.857 30.724 27.740 0.210 0.000 2.256 75 C HN 0.262 8.488 8.230 -0.006 0.000 0.510 76 M N -2.217 117.437 119.600 0.090 0.000 2.773 76 M HA 0.436 nan 4.480 nan 0.000 0.270 76 M C -2.873 173.463 176.300 0.059 0.000 1.238 76 M CA -0.726 54.618 55.300 0.073 0.000 0.832 76 M CB 2.751 35.381 32.600 0.049 0.000 1.672 76 M HN 0.834 9.175 8.290 0.085 0.000 0.480 77 Q N -0.448 119.380 119.800 0.046 0.000 2.256 77 Q HA 0.088 nan 4.340 nan 0.000 0.254 77 Q C -0.916 175.095 176.000 0.019 0.000 0.916 77 Q CA -0.353 55.466 55.803 0.026 0.000 0.932 77 Q CB 1.520 30.275 28.738 0.028 0.000 1.207 77 Q HN 0.055 8.354 8.270 0.049 0.000 0.426 78 E N 6.580 126.785 120.200 0.009 0.000 2.390 78 E HA -0.051 nan 4.350 nan 0.000 0.261 78 E C -0.768 175.836 176.600 0.007 0.000 1.076 78 E CA -0.493 55.913 56.400 0.009 0.000 0.905 78 E CB 1.438 31.140 29.700 0.004 0.000 0.984 78 E HN 0.397 8.650 8.360 -0.000 0.106 0.427 79 M N 0.412 120.017 119.600 0.008 0.000 2.243 79 M HA 0.043 nan 4.480 nan 0.000 0.341 79 M C -0.504 175.798 176.300 0.005 0.000 1.130 79 M CA 0.329 55.633 55.300 0.008 0.000 1.162 79 M CB 0.937 33.542 32.600 0.007 0.000 1.497 79 M HN -0.255 8.040 8.290 0.009 0.000 0.456 80 D N 2.357 122.761 120.400 0.006 0.000 2.365 80 D HA 0.031 nan 4.640 nan 0.000 0.237 80 D C -0.397 175.905 176.300 0.003 0.000 1.190 80 D CA -0.304 53.698 54.000 0.004 0.000 0.867 80 D CB 0.032 40.837 40.800 0.008 0.000 1.050 80 D HN 0.059 8.434 8.370 0.008 0.000 0.491 81 V N 5.633 125.547 119.914 -0.000 0.000 2.532 81 V HA 0.164 nan 4.120 nan 0.000 0.295 81 V C 0.399 176.491 176.094 -0.003 0.000 1.041 81 V CA -0.804 61.495 62.300 -0.002 0.000 0.926 81 V CB 2.630 34.450 31.823 -0.004 0.000 0.992 81 V HN 0.020 8.209 8.190 -0.001 0.000 0.457 82 T N 6.369 120.921 114.554 -0.003 0.000 2.829 82 T HA -0.068 nan 4.350 nan 0.000 0.293 82 T C 0.892 175.589 174.700 -0.005 0.000 0.970 82 T CA 1.888 63.986 62.100 -0.003 0.000 1.168 82 T CB -0.481 68.385 68.868 -0.003 0.000 0.911 82 T HN 0.501 8.739 8.240 -0.002 0.000 0.535 83 G N 5.764 114.561 108.800 -0.006 0.000 2.157 83 G HA2 -0.283 nan 3.960 nan 0.000 0.248 83 G HA3 -0.283 nan 3.960 nan 0.000 0.248 83 G C 0.032 174.925 174.900 -0.011 0.000 0.979 83 G CA -0.437 44.658 45.100 -0.008 0.000 0.650 83 G HN 0.184 8.471 8.290 -0.005 0.000 0.529 84 G N -0.058 108.737 108.800 -0.009 0.000 2.569 84 G HA2 -0.101 nan 3.960 nan 0.000 0.249 84 G HA3 -0.101 nan 3.960 nan 0.000 0.249 84 G C -0.657 174.237 174.900 -0.011 0.000 1.216 84 G CA -0.657 44.437 45.100 -0.011 0.000 0.845 84 G HN -0.297 7.864 8.290 -0.007 0.124 0.568 85 L N -0.060 121.155 121.223 -0.013 0.000 2.499 85 L HA -0.094 nan 4.340 nan 0.000 0.273 85 L C -0.751 176.114 176.870 -0.009 0.000 1.195 85 L CA 0.584 55.417 54.840 -0.011 0.000 0.882 85 L CB 0.857 42.909 42.059 -0.011 0.000 1.133 85 L HN 0.000 8.222 8.230 -0.015 0.000 0.483 86 K N 3.132 123.527 120.400 -0.008 0.000 2.095 86 K HA 0.148 nan 4.320 nan 0.000 0.252 86 K C -0.309 176.284 176.600 -0.012 0.000 0.977 86 K CA -1.716 54.566 56.287 -0.010 0.000 0.900 86 K CB 0.705 33.200 32.500 -0.007 0.000 1.060 86 K HN -0.015 8.231 8.250 -0.008 0.000 0.449 87 K N -2.740 117.649 120.400 -0.019 0.000 3.451 87 K HA -0.489 nan 4.320 nan 0.000 0.273 87 K C -1.196 175.393 176.600 -0.018 0.000 0.944 87 K CA 0.814 57.086 56.287 -0.025 0.000 0.734 87 K CB -2.359 30.129 32.500 -0.020 0.000 1.437 87 K HN 0.178 8.853 8.250 -0.022 -0.438 0.454 88 C N -1.863 117.427 119.300 -0.016 0.000 2.408 88 C HA 0.840 nan 4.460 nan 0.000 0.321 88 C C -1.544 173.445 174.990 -0.003 0.000 1.245 88 C CA -1.768 57.249 59.018 -0.002 0.000 1.523 88 C CB 2.112 29.855 27.740 0.004 0.000 2.178 88 C HN -0.410 7.805 8.230 -0.025 0.000 0.488 89 I N 6.247 126.821 120.570 0.007 0.000 2.474 89 I HA 0.687 nan 4.170 nan 0.000 0.294 89 I C -1.803 174.330 176.117 0.026 0.000 1.005 89 I CA -1.030 60.275 61.300 0.009 0.000 1.113 89 I CB 2.681 40.682 38.000 0.002 0.000 1.289 89 I HN 1.062 9.175 8.210 0.015 0.106 0.436 90 R N 3.888 124.406 120.500 0.030 0.000 2.744 90 R HA 0.835 nan 4.340 nan 0.000 0.279 90 R C -2.401 173.921 176.300 0.035 0.000 0.977 90 R CA -1.423 54.703 56.100 0.043 0.000 0.906 90 R CB 3.892 34.221 30.300 0.049 0.000 1.197 90 R HN 0.272 8.557 8.270 0.025 0.000 0.463 91 V N 2.022 121.957 119.914 0.034 0.000 2.735 91 V HA 0.836 nan 4.120 nan 0.000 0.310 91 V C -2.569 173.549 176.094 0.041 0.000 1.061 91 V CA -2.606 59.714 62.300 0.034 0.000 0.913 91 V CB 3.929 35.764 31.823 0.021 0.000 1.005 91 V HN 0.383 8.596 8.190 0.037 0.000 0.428 92 M N 8.630 128.258 119.600 0.047 0.000 2.022 92 M HA 0.575 nan 4.480 nan 0.000 0.298 92 M C -2.560 173.777 176.300 0.063 0.000 0.909 92 M CA -1.389 53.942 55.300 0.051 0.000 0.914 92 M CB 2.319 34.944 32.600 0.042 0.000 1.486 92 M HN 0.458 8.777 8.290 0.048 0.000 0.415 93 M N 7.677 127.323 119.600 0.076 0.000 2.205 93 M HA 0.633 nan 4.480 nan 0.000 0.344 93 M C -2.093 174.258 176.300 0.085 0.000 1.085 93 M CA -1.195 54.162 55.300 0.096 0.000 1.001 93 M CB 3.453 36.124 32.600 0.120 0.000 1.626 93 M HN 0.447 8.784 8.290 0.078 0.000 0.442 94 T N 8.559 123.156 114.554 0.071 0.000 2.749 94 T HA 0.681 nan 4.350 nan 0.000 0.287 94 T C -1.547 173.181 174.700 0.046 0.000 0.970 94 T CA -0.409 61.724 62.100 0.055 0.000 0.980 94 T CB -0.024 68.868 68.868 0.040 0.000 0.924 94 T HN 0.276 8.559 8.240 0.072 0.000 0.456 95 V N 0.090 120.030 119.914 0.043 0.000 2.914 95 V HA 0.827 nan 4.120 nan 0.000 0.314 95 V C -1.860 174.245 176.094 0.017 0.000 1.084 95 V CA -3.034 59.283 62.300 0.029 0.000 0.963 95 V CB 3.187 35.036 31.823 0.044 0.000 1.025 95 V HN 0.937 9.155 8.190 0.047 0.000 0.432 96 Q N 2.855 122.657 119.800 0.004 0.000 2.293 96 Q HA 0.173 nan 4.340 nan 0.000 0.263 96 Q C -0.997 175.005 176.000 0.004 0.000 1.002 96 Q CA 0.450 56.253 55.803 0.000 0.000 0.910 96 Q CB 0.689 29.422 28.738 -0.010 0.000 1.185 96 Q HN 0.441 8.601 8.270 -0.005 0.107 0.401 97 T N 7.375 121.932 114.554 0.004 0.000 2.885 97 T HA 0.324 nan 4.350 nan 0.000 0.322 97 T C -2.453 172.246 174.700 -0.001 0.000 1.387 97 T CA -0.342 61.759 62.100 0.002 0.000 1.041 97 T CB 1.866 70.738 68.868 0.007 0.000 1.287 97 T HN 0.295 8.430 8.240 0.005 0.108 0.491 98 D N 3.031 123.427 120.400 -0.008 0.000 2.479 98 D HA 0.127 nan 4.640 nan 0.000 0.218 98 D C -0.636 175.658 176.300 -0.010 0.000 1.177 98 D CA -0.199 53.796 54.000 -0.008 0.000 0.830 98 D CB 0.582 41.375 40.800 -0.012 0.000 1.014 98 D HN 0.132 8.494 8.370 -0.012 0.000 0.503 99 V N 2.694 122.602 119.914 -0.011 0.000 2.572 99 V HA 0.100 nan 4.120 nan 0.000 0.291 99 V C -2.027 174.065 176.094 -0.005 0.000 1.039 99 V CA -2.094 60.198 62.300 -0.014 0.000 1.055 99 V CB 0.141 31.952 31.823 -0.020 0.000 0.969 99 V HN -0.632 7.484 8.190 -0.009 0.069 0.482 100 P HA 0.020 nan 4.420 nan 0.000 0.266 100 P C 0.252 177.559 177.300 0.013 0.000 1.195 100 P CA -0.130 62.974 63.100 0.006 0.000 0.768 100 P CB 0.829 32.532 31.700 0.004 0.000 0.838 101 Q N 3.760 123.575 119.800 0.026 0.000 2.152 101 Q HA -0.384 nan 4.340 nan 0.000 0.206 101 Q C 1.578 177.613 176.000 0.057 0.000 0.985 101 Q CA 3.911 59.742 55.803 0.047 0.000 0.863 101 Q CB -0.172 28.595 28.738 0.049 0.000 0.904 101 Q HN 0.636 8.920 8.270 0.023 0.000 0.422 102 D N -5.881 114.544 120.400 0.041 0.000 2.363 102 D HA -0.140 nan 4.640 nan 0.000 0.226 102 D C 0.974 177.287 176.300 0.022 0.000 1.020 102 D CA 1.266 55.292 54.000 0.043 0.000 0.892 102 D CB -1.033 39.787 40.800 0.034 0.000 0.900 102 D HN 0.155 8.530 8.370 0.031 0.013 0.531 103 Q N -2.956 116.844 119.800 -0.001 0.000 2.189 103 Q HA 0.101 nan 4.340 nan 0.000 0.223 103 Q C -0.412 175.547 176.000 -0.068 0.000 0.828 103 Q CA -0.737 55.051 55.803 -0.025 0.000 0.967 103 Q CB 1.413 30.140 28.738 -0.018 0.000 1.139 103 Q HN -0.272 7.819 8.270 0.002 0.180 0.497 104 I N 0.647 121.157 120.570 -0.099 0.000 2.618 104 I HA -0.249 nan 4.170 nan 0.000 0.284 104 I C -0.196 175.697 176.117 -0.373 0.000 1.146 104 I CA 0.009 61.178 61.300 -0.217 0.000 1.425 104 I CB -0.457 37.401 38.000 -0.236 0.000 1.383 104 I HN -0.921 7.258 8.210 -0.052 0.000 0.562 105 R N 7.645 127.957 120.500 -0.313 0.000 2.204 105 R HA 0.084 nan 4.340 nan 0.000 0.341 105 R C -1.379 174.707 176.300 -0.358 0.000 1.035 105 R CA -1.180 54.760 56.100 -0.267 0.000 0.887 105 R CB 0.087 30.311 30.300 -0.126 0.000 1.114 105 R HN 0.279 8.795 8.270 -0.224 -0.381 0.473 106 H N 2.924 121.945 119.070 -0.082 0.000 2.610 106 H HA 0.029 nan 4.556 nan 0.000 0.336 106 H C -0.376 174.710 175.328 -0.404 0.000 1.087 106 H CA 0.464 56.390 56.048 -0.204 0.000 1.405 106 H CB 0.956 30.631 29.762 -0.146 0.000 1.460 106 H HN 0.149 8.279 8.280 -0.250 0.000 0.538 107 V N 4.869 124.541 119.914 -0.404 0.000 2.435 107 V HA 0.246 nan 4.120 nan 0.000 0.290 107 V C -1.552 174.155 176.094 -0.645 0.000 1.030 107 V CA -0.541 61.521 62.300 -0.397 0.000 0.881 107 V CB 1.429 33.141 31.823 -0.186 0.000 0.983 107 V HN 0.347 8.339 8.190 -0.330 0.000 0.445 108 Y N 4.148 124.467 120.300 0.032 0.000 2.361 108 Y HA 0.654 nan 4.550 nan 0.000 0.337 108 Y C -1.105 174.801 175.900 0.010 0.000 0.965 108 Y CA -1.399 56.713 58.100 0.020 0.000 1.091 108 Y CB 2.096 40.569 38.460 0.021 0.000 1.182 108 Y HN 0.042 8.260 8.280 -0.103 0.000 0.450 109 L N 1.548 122.848 121.223 0.128 0.000 2.303 109 L HA 0.492 nan 4.340 nan 0.000 0.256 109 L C -0.273 176.633 176.870 0.061 0.000 1.034 109 L CA -1.021 53.859 54.840 0.066 0.000 0.832 109 L CB 4.154 46.228 42.059 0.024 0.000 1.403 109 L HN 0.328 8.647 8.230 0.147 0.000 0.419 110 E N -2.064 118.158 120.200 0.036 0.000 3.374 110 E HA -0.447 nan 4.350 nan 0.000 0.319 110 E C 1.490 178.106 176.600 0.028 0.000 1.492 110 E CA 2.208 58.623 56.400 0.025 0.000 1.899 110 E CB -0.852 28.859 29.700 0.018 0.000 1.894 110 E HN 0.288 8.666 8.360 0.030 0.000 0.484 111 K N 0.320 120.732 120.400 0.020 0.000 2.555 111 K HA -0.146 nan 4.320 nan 0.000 0.193 111 K C 1.749 178.360 176.600 0.017 0.000 1.032 111 K CA 1.429 57.724 56.287 0.014 0.000 1.004 111 K CB -0.159 32.345 32.500 0.006 0.000 0.804 111 K HN 0.120 8.380 8.250 0.016 0.000 0.496 112 A N -0.605 122.239 122.820 0.041 0.000 2.238 112 A HA 0.087 nan 4.320 nan 0.000 0.208 112 A C 1.167 178.787 177.584 0.060 0.000 1.177 112 A CA 1.410 53.480 52.037 0.055 0.000 0.804 112 A CB -0.448 18.627 19.000 0.125 0.000 0.823 112 A HN -0.353 7.761 8.150 0.049 0.066 0.482 113 V N -7.239 112.714 119.914 0.066 0.000 3.330 113 V HA -0.164 nan 4.120 nan 0.000 0.273 113 V C 0.872 176.964 176.094 -0.003 0.000 1.179 113 V CA 2.162 64.505 62.300 0.071 0.000 1.174 113 V CB -1.080 30.779 31.823 0.060 0.000 0.794 113 V HN -0.387 7.786 8.190 0.057 0.051 0.527 114 V N 0.739 120.626 119.914 -0.045 0.000 3.490 114 V HA 0.023 nan 4.120 nan 0.000 0.315 114 V C -0.641 175.368 176.094 -0.141 0.000 1.284 114 V CA 0.888 63.146 62.300 -0.069 0.000 1.233 114 V CB -0.313 31.482 31.823 -0.047 0.000 1.101 114 V HN -0.200 7.879 8.190 -0.037 0.089 0.425 115 L N 0.000 121.066 121.223 -0.262 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.552 54.840 -0.480 0.000 0.813 115 L CB 0.000 41.627 42.059 -0.720 0.000 0.961 115 L HN 0.000 7.997 8.230 -0.235 0.092 0.502