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_I 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 0.000 176.307 176.300 0.012 0.000 1.140 2 M CA 0.000 55.306 55.300 0.011 0.000 0.988 2 M CB 0.000 32.608 32.600 0.014 0.000 1.302 3 I N 0.425 121.004 120.570 0.015 0.000 2.466 3 I HA 0.636 nan 4.170 nan 0.000 0.289 3 I C -1.320 174.812 176.117 0.025 0.000 1.026 3 I CA -1.213 60.097 61.300 0.017 0.000 1.078 3 I CB 1.115 39.122 38.000 0.011 0.000 1.249 3 I HN 0.059 8.279 8.210 0.015 0.000 0.429 4 R N 4.812 125.332 120.500 0.034 0.000 2.744 4 R HA 0.421 nan 4.340 nan 0.000 0.279 4 R C -1.141 175.195 176.300 0.059 0.000 0.977 4 R CA -1.954 54.175 56.100 0.048 0.000 0.906 4 R CB 4.119 34.452 30.300 0.054 0.000 1.197 4 R HN 0.839 9.129 8.270 0.033 0.000 0.463 5 G N 0.193 109.034 108.800 0.068 0.000 2.420 5 G HA2 0.640 nan 3.960 nan 0.000 0.284 5 G HA3 0.640 nan 3.960 nan 0.000 0.284 5 G C -1.718 173.258 174.900 0.128 0.000 1.177 5 G CA -1.079 44.062 45.100 0.069 0.000 0.841 5 G HN 0.295 8.625 8.290 0.067 0.000 0.527 6 I N 0.426 121.070 120.570 0.122 0.000 2.569 6 I HA 0.470 nan 4.170 nan 0.000 0.296 6 I C -1.305 174.882 176.117 0.117 0.000 1.028 6 I CA -0.861 60.567 61.300 0.214 0.000 1.082 6 I CB 3.288 41.371 38.000 0.138 0.000 1.264 6 I HN 0.506 8.662 8.210 0.084 0.103 0.429 7 R N 3.310 123.886 120.500 0.126 0.000 2.732 7 R HA 0.833 nan 4.340 nan 0.000 0.278 7 R C -1.242 174.975 176.300 -0.139 0.000 0.976 7 R CA -2.749 53.298 56.100 -0.089 0.000 0.963 7 R CB 3.326 33.478 30.300 -0.246 0.000 1.150 7 R HN 0.550 9.125 8.270 0.509 0.000 0.478 8 G N -1.991 106.656 108.800 -0.255 0.000 2.704 8 G HA2 0.827 nan 3.960 nan 0.000 0.293 8 G HA3 0.827 nan 3.960 nan 0.000 0.293 8 G C -3.149 171.510 174.900 -0.402 0.000 1.421 8 G CA -0.345 44.533 45.100 -0.371 0.000 0.870 8 G HN -0.238 7.930 8.290 -0.205 0.000 0.492 9 A N -0.818 121.744 122.820 -0.431 0.000 2.594 9 A HA 0.990 nan 4.320 nan 0.000 0.295 9 A C -2.664 174.860 177.584 -0.100 0.000 1.071 9 A CA -0.747 51.168 52.037 -0.203 0.000 0.685 9 A CB 3.288 22.233 19.000 -0.092 0.000 1.285 9 A HN 0.055 7.908 8.150 -0.495 0.000 0.405 10 T N 0.356 114.885 114.554 -0.041 0.000 2.769 10 T HA 0.466 nan 4.350 nan 0.000 0.306 10 T C -2.394 172.303 174.700 -0.004 0.000 1.400 10 T CA -1.013 61.077 62.100 -0.016 0.000 1.007 10 T CB 2.862 71.710 68.868 -0.034 0.000 1.392 10 T HN 0.264 8.482 8.240 -0.037 0.000 0.500 11 T N -0.649 113.905 114.554 0.000 0.000 2.906 11 T HA 0.914 nan 4.350 nan 0.000 0.295 11 T C -1.017 173.679 174.700 -0.007 0.000 1.061 11 T CA -2.280 59.819 62.100 -0.001 0.000 1.000 11 T CB 2.884 71.757 68.868 0.007 0.000 1.103 11 T HN -0.056 8.184 8.240 0.001 0.000 0.486 12 V N -4.044 115.864 119.914 -0.009 0.000 2.919 12 V HA 0.553 nan 4.120 nan 0.000 0.316 12 V C -0.988 175.102 176.094 -0.007 0.000 1.077 12 V CA -2.644 59.650 62.300 -0.010 0.000 0.977 12 V CB 1.923 33.737 31.823 -0.015 0.000 1.039 12 V HN 0.229 8.413 8.190 -0.010 0.000 0.441 13 E N 0.557 120.753 120.200 -0.006 0.000 2.276 13 E HA 0.016 nan 4.350 nan 0.000 0.193 13 E C 0.319 176.917 176.600 -0.004 0.000 0.983 13 E CA 1.098 57.495 56.400 -0.004 0.000 0.861 13 E CB 1.037 30.735 29.700 -0.003 0.000 0.817 13 E HN -0.014 8.680 8.360 -0.007 -0.338 0.485 14 R N -1.976 118.521 120.500 -0.005 0.000 2.725 14 R HA 0.196 nan 4.340 nan 0.000 0.277 14 R C -1.754 174.542 176.300 -0.005 0.000 0.987 14 R CA -1.326 54.772 56.100 -0.003 0.000 0.901 14 R CB 2.651 32.949 30.300 -0.003 0.000 1.207 14 R HN -0.549 7.859 8.270 -0.007 -0.142 0.463 15 D N 2.623 123.023 120.400 -0.001 0.000 2.545 15 D HA -0.034 nan 4.640 nan 0.000 0.227 15 D C -0.859 175.439 176.300 -0.003 0.000 1.150 15 D CA 0.111 54.110 54.000 -0.001 0.000 1.046 15 D CB -1.234 39.578 40.800 0.019 0.000 1.098 15 D HN 0.144 8.516 8.370 0.004 0.000 0.502 16 T N -0.147 114.402 114.554 -0.010 0.000 2.907 16 T HA 0.329 nan 4.350 nan 0.000 0.292 16 T C 0.454 175.145 174.700 -0.016 0.000 1.043 16 T CA -2.191 59.903 62.100 -0.011 0.000 1.003 16 T CB 3.389 72.252 68.868 -0.009 0.000 1.084 16 T HN -0.567 7.643 8.240 -0.012 0.023 0.483 17 E N 2.769 122.959 120.200 -0.017 0.000 2.058 17 E HA -0.416 nan 4.350 nan 0.000 0.194 17 E C 1.813 178.404 176.600 -0.014 0.000 0.997 17 E CA 3.897 60.287 56.400 -0.017 0.000 0.801 17 E CB 0.006 29.697 29.700 -0.016 0.000 0.746 17 E HN 0.441 8.791 8.360 -0.016 0.000 0.450 18 E N -1.734 118.459 120.200 -0.012 0.000 2.058 18 E HA -0.330 nan 4.350 nan 0.000 0.194 18 E C 2.453 179.044 176.600 -0.014 0.000 0.997 18 E CA 3.280 59.673 56.400 -0.012 0.000 0.801 18 E CB -0.410 29.284 29.700 -0.011 0.000 0.746 18 E HN 0.327 8.680 8.360 -0.012 0.000 0.450 19 E N -0.673 119.519 120.200 -0.014 0.000 2.028 19 E HA -0.267 nan 4.350 nan 0.000 0.191 19 E C 2.551 179.140 176.600 -0.018 0.000 0.988 19 E CA 2.863 59.254 56.400 -0.015 0.000 0.799 19 E CB 0.080 29.772 29.700 -0.013 0.000 0.755 19 E HN -0.869 7.484 8.360 -0.013 0.000 0.447 20 I N 0.190 120.749 120.570 -0.019 0.000 2.127 20 I HA -0.516 nan 4.170 nan 0.000 0.241 20 I C 2.315 178.421 176.117 -0.019 0.000 1.075 20 I CA 4.316 65.604 61.300 -0.020 0.000 1.334 20 I CB -0.064 37.923 38.000 -0.022 0.000 1.040 20 I HN -0.209 7.990 8.210 -0.018 0.000 0.405 21 L N -2.664 118.549 121.223 -0.017 0.000 2.083 21 L HA -0.457 nan 4.340 nan 0.000 0.209 21 L C 2.109 178.961 176.870 -0.029 0.000 1.083 21 L CA 3.104 57.932 54.840 -0.020 0.000 0.752 21 L CB -0.982 41.069 42.059 -0.014 0.000 0.899 21 L HN -0.118 8.103 8.230 -0.015 0.000 0.433 22 Q N -0.129 119.655 119.800 -0.027 0.000 2.046 22 Q HA -0.361 nan 4.340 nan 0.000 0.200 22 Q C 2.407 178.386 176.000 -0.035 0.000 0.975 22 Q CA 3.554 59.339 55.803 -0.030 0.000 0.836 22 Q CB -0.139 28.585 28.738 -0.023 0.000 0.896 22 Q HN -0.177 8.079 8.270 -0.022 0.000 0.428 23 K N -1.381 119.001 120.400 -0.031 0.000 2.097 23 K HA -0.226 nan 4.320 nan 0.000 0.205 23 K C 2.716 179.290 176.600 -0.043 0.000 1.050 23 K CA 2.712 58.979 56.287 -0.033 0.000 0.938 23 K CB -0.361 32.123 32.500 -0.026 0.000 0.718 23 K HN 0.017 8.251 8.250 -0.026 0.000 0.442 24 T N 3.024 117.551 114.554 -0.044 0.000 2.812 24 T HA -0.197 nan 4.350 nan 0.000 0.264 24 T C 1.576 176.229 174.700 -0.079 0.000 1.042 24 T CA 4.991 67.058 62.100 -0.056 0.000 1.140 24 T CB -0.559 68.283 68.868 -0.044 0.000 0.870 24 T HN 0.204 8.422 8.240 -0.037 0.000 0.445 25 K N 1.567 121.920 120.400 -0.078 0.000 2.026 25 K HA -0.445 nan 4.320 nan 0.000 0.208 25 K C 1.822 178.361 176.600 -0.101 0.000 1.048 25 K CA 3.649 59.875 56.287 -0.102 0.000 0.929 25 K CB -0.184 32.266 32.500 -0.084 0.000 0.713 25 K HN -0.050 8.163 8.250 -0.062 0.000 0.439 26 Q N -1.211 118.545 119.800 -0.074 0.000 2.112 26 Q HA -0.376 nan 4.340 nan 0.000 0.206 26 Q C 2.687 178.643 176.000 -0.073 0.000 0.987 26 Q CA 3.085 58.849 55.803 -0.065 0.000 0.858 26 Q CB -0.068 28.643 28.738 -0.046 0.000 0.905 26 Q HN -0.141 8.092 8.270 -0.062 0.000 0.420 27 L N 0.051 121.229 121.223 -0.076 0.000 1.994 27 L HA -0.300 nan 4.340 nan 0.000 0.208 27 L C 1.363 178.168 176.870 -0.108 0.000 1.071 27 L CA 3.132 57.922 54.840 -0.085 0.000 0.745 27 L CB -0.355 41.653 42.059 -0.085 0.000 0.892 27 L HN -0.363 7.825 8.230 -0.070 0.000 0.431 28 L N -2.696 118.445 121.223 -0.137 0.000 2.079 28 L HA -0.538 nan 4.340 nan 0.000 0.210 28 L C 2.396 179.144 176.870 -0.203 0.000 1.081 28 L CA 3.460 58.185 54.840 -0.193 0.000 0.752 28 L CB -0.874 41.016 42.059 -0.282 0.000 0.896 28 L HN -0.043 8.109 8.230 -0.131 0.000 0.433 29 E N -0.744 119.351 120.200 -0.175 0.000 2.110 29 E HA -0.390 nan 4.350 nan 0.000 0.193 29 E C 2.559 179.104 176.600 -0.093 0.000 0.988 29 E CA 3.393 59.709 56.400 -0.140 0.000 0.804 29 E CB -0.384 29.250 29.700 -0.110 0.000 0.745 29 E HN 0.104 8.359 8.360 -0.162 0.008 0.458 30 K N 0.179 120.531 120.400 -0.080 0.000 2.025 30 K HA -0.192 nan 4.320 nan 0.000 0.207 30 K C 2.269 178.828 176.600 -0.067 0.000 1.049 30 K CA 2.319 58.569 56.287 -0.061 0.000 0.933 30 K CB -0.456 32.014 32.500 -0.050 0.000 0.714 30 K HN -0.465 7.654 8.250 -0.086 0.080 0.438 31 I N -0.008 120.517 120.570 -0.075 0.000 2.151 31 I HA -0.573 nan 4.170 nan 0.000 0.243 31 I C 2.131 178.215 176.117 -0.055 0.000 1.080 31 I CA 4.238 65.499 61.300 -0.065 0.000 1.339 31 I CB -0.128 37.837 38.000 -0.059 0.000 1.039 31 I HN -0.090 8.069 8.210 -0.085 0.000 0.409 32 I N -1.547 118.994 120.570 -0.049 0.000 2.179 32 I HA -0.654 nan 4.170 nan 0.000 0.242 32 I C 1.687 177.792 176.117 -0.021 0.000 1.088 32 I CA 4.278 65.583 61.300 0.007 0.000 1.357 32 I CB -0.343 37.666 38.000 0.014 0.000 1.051 32 I HN 0.011 8.170 8.210 -0.084 0.000 0.409 33 E N -0.179 119.997 120.200 -0.040 0.000 2.058 33 E HA -0.348 nan 4.350 nan 0.000 0.194 33 E C 2.442 178.971 176.600 -0.119 0.000 0.997 33 E CA 3.323 59.701 56.400 -0.037 0.000 0.801 33 E CB -0.286 29.398 29.700 -0.027 0.000 0.746 33 E HN -0.393 7.939 8.360 -0.047 0.000 0.450 34 E N -3.142 116.970 120.200 -0.145 0.000 2.150 34 E HA -0.187 nan 4.350 nan 0.000 0.193 34 E C 1.135 177.478 176.600 -0.428 0.000 0.985 34 E CA 2.249 58.523 56.400 -0.210 0.000 0.814 34 E CB 0.443 30.067 29.700 -0.127 0.000 0.752 34 E HN 0.008 8.307 8.360 -0.102 0.000 0.466 35 N N -4.243 114.235 118.700 -0.370 0.000 2.184 35 N HA 0.155 nan 4.740 nan 0.000 0.206 35 N C -1.012 174.306 175.510 -0.320 0.000 1.151 35 N CA -0.139 52.691 53.050 -0.365 0.000 0.878 35 N CB 1.837 40.252 38.487 -0.121 0.000 1.014 35 N HN -0.563 7.566 8.380 -0.222 0.118 0.512 36 H N -5.558 113.535 119.070 0.039 0.000 2.791 36 H HA -0.316 nan 4.556 nan 0.000 0.302 36 H C -0.921 174.447 175.328 0.067 0.000 1.198 36 H CA 0.740 56.816 56.048 0.046 0.000 1.145 36 H CB -3.179 26.600 29.762 0.029 0.000 1.385 36 H HN -0.058 8.011 8.280 -0.353 0.000 0.409 37 T N 1.072 115.711 114.554 0.141 0.000 2.832 37 T HA 0.041 nan 4.350 nan 0.000 0.296 37 T C -0.488 174.319 174.700 0.179 0.000 0.968 37 T CA 0.898 63.094 62.100 0.161 0.000 1.107 37 T CB 0.496 69.491 68.868 0.211 0.000 0.916 37 T HN -0.525 7.781 8.240 0.109 0.000 0.517 38 K N 4.747 125.189 120.400 0.071 0.000 2.138 38 K HA 0.534 nan 4.320 nan 0.000 0.263 38 K C -0.258 176.208 176.600 -0.224 0.000 0.965 38 K CA -3.299 52.984 56.287 -0.007 0.000 0.868 38 K CB -0.239 32.249 32.500 -0.020 0.000 1.083 38 K HN 0.182 8.458 8.250 0.045 0.000 0.443 39 P HA -0.265 nan 4.420 nan 0.000 0.216 39 P C 1.080 178.073 177.300 -0.511 0.000 1.150 39 P CA 2.538 65.054 63.100 -0.973 0.000 0.843 39 P CB -0.010 31.107 31.700 -0.973 0.000 0.787 40 E N -3.438 116.591 120.200 -0.284 0.000 2.347 40 E HA -0.194 nan 4.350 nan 0.000 0.196 40 E C 0.675 177.193 176.600 -0.137 0.000 1.008 40 E CA 2.103 58.398 56.400 -0.176 0.000 0.852 40 E CB -1.452 28.177 29.700 -0.118 0.000 0.783 40 E HN 0.551 8.732 8.360 -0.247 0.031 0.505 41 D N -0.786 119.534 120.400 -0.134 0.000 2.339 41 D HA 0.158 nan 4.640 nan 0.000 0.217 41 D C -1.201 175.052 176.300 -0.078 0.000 1.050 41 D CA 0.603 54.554 54.000 -0.081 0.000 0.856 41 D CB 0.917 41.690 40.800 -0.044 0.000 0.922 41 D HN -0.260 7.962 8.370 -0.168 0.048 0.518 42 V N 0.945 120.779 119.914 -0.134 0.000 2.432 42 V HA 0.068 nan 4.120 nan 0.000 0.271 42 V C 0.799 176.859 176.094 -0.057 0.000 1.046 42 V CA 0.693 62.943 62.300 -0.083 0.000 0.945 42 V CB 0.109 31.860 31.823 -0.121 0.000 0.992 42 V HN -0.452 7.450 8.190 -0.208 0.163 0.471 43 V N 8.333 128.235 119.914 -0.020 0.000 2.307 43 V HA -0.158 nan 4.120 nan 0.000 0.245 43 V C -0.042 176.052 176.094 -0.001 0.000 1.045 43 V CA 2.654 64.946 62.300 -0.012 0.000 1.024 43 V CB 0.386 32.208 31.823 -0.002 0.000 0.651 43 V HN 0.882 9.068 8.190 -0.007 0.000 0.449 44 Q N -8.135 111.675 119.800 0.017 0.000 2.874 44 Q HA 0.370 nan 4.340 nan 0.000 0.303 44 Q C -2.634 173.397 176.000 0.052 0.000 0.876 44 Q CA -0.789 55.032 55.803 0.030 0.000 0.765 44 Q CB 3.120 31.869 28.738 0.018 0.000 1.478 44 Q HN -0.785 7.499 8.270 0.023 0.000 0.434 45 M N -0.471 119.162 119.600 0.056 0.000 2.501 45 M HA 0.745 nan 4.480 nan 0.000 0.293 45 M C -2.501 173.817 176.300 0.030 0.000 1.192 45 M CA -0.640 54.696 55.300 0.060 0.000 0.886 45 M CB 4.503 37.162 32.600 0.098 0.000 1.710 45 M HN 0.171 8.488 8.290 0.045 0.000 0.457 46 L N 1.534 122.768 121.223 0.018 0.000 2.408 46 L HA 0.815 nan 4.340 nan 0.000 0.268 46 L C -1.904 174.966 176.870 0.001 0.000 0.986 46 L CA -0.971 53.871 54.840 0.005 0.000 0.820 46 L CB 3.305 45.365 42.059 0.002 0.000 1.303 46 L HN 0.431 8.673 8.230 0.020 0.000 0.411 47 L N 1.717 122.940 121.223 0.001 0.000 2.386 47 L HA 0.715 nan 4.340 nan 0.000 0.271 47 L C -1.842 175.035 176.870 0.011 0.000 0.993 47 L CA -0.834 54.008 54.840 0.003 0.000 0.819 47 L CB 3.005 45.069 42.059 0.009 0.000 1.294 47 L HN 0.258 8.487 8.230 -0.001 0.000 0.414 48 S N 0.773 116.476 115.700 0.004 0.000 2.607 48 S HA 0.894 nan 4.470 nan 0.000 0.303 48 S C -1.568 173.033 174.600 0.001 0.000 1.086 48 S CA -2.123 56.082 58.200 0.008 0.000 0.995 48 S CB 2.763 65.964 63.200 0.001 0.000 1.084 48 S HN 0.877 9.080 8.310 -0.006 0.104 0.507 49 A N -0.644 122.174 122.820 -0.004 0.000 2.515 49 A HA 0.706 nan 4.320 nan 0.000 0.298 49 A C -1.555 176.007 177.584 -0.037 0.000 1.059 49 A CA -0.968 51.054 52.037 -0.026 0.000 0.698 49 A CB 3.468 22.443 19.000 -0.041 0.000 1.289 49 A HN -0.024 8.127 8.150 0.002 0.000 0.404 50 T N -1.420 113.108 114.554 -0.043 0.000 2.813 50 T HA 0.298 nan 4.350 nan 0.000 0.297 50 T C -0.376 174.275 174.700 -0.082 0.000 1.036 50 T CA -2.059 60.016 62.100 -0.042 0.000 1.044 50 T CB -1.206 67.645 68.868 -0.027 0.000 0.993 50 T HN 0.079 8.295 8.240 -0.040 0.000 0.535 51 P HA 0.095 nan 4.420 nan 0.000 0.239 51 P C -0.528 176.705 177.300 -0.111 0.000 1.184 51 P CA 1.384 64.434 63.100 -0.084 0.000 0.760 51 P CB -0.250 31.453 31.700 0.005 0.000 0.884 52 D N -3.636 116.714 120.400 -0.082 0.000 2.328 52 D HA -0.125 nan 4.640 nan 0.000 0.226 52 D C -0.684 175.549 176.300 -0.112 0.000 1.066 52 D CA -0.079 53.907 54.000 -0.025 0.000 0.861 52 D CB -1.077 39.724 40.800 0.001 0.000 0.912 52 D HN 0.249 8.504 8.370 -0.071 0.073 0.521 53 L N -0.205 120.818 121.223 -0.333 0.000 2.316 53 L HA 0.222 nan 4.340 nan 0.000 0.280 53 L C -0.489 176.067 176.870 -0.523 0.000 1.006 53 L CA -0.596 54.074 54.840 -0.285 0.000 0.836 53 L CB 1.289 43.248 42.059 -0.166 0.000 1.221 53 L HN -0.666 7.255 8.230 -0.394 0.073 0.418 54 H N 4.591 123.620 119.070 -0.067 0.000 3.233 54 H HA 0.140 nan 4.556 nan 0.000 0.263 54 H C 0.591 175.839 175.328 -0.132 0.000 1.168 54 H CA 0.169 56.155 56.048 -0.104 0.000 1.159 54 H CB 1.572 31.284 29.762 -0.084 0.000 1.593 54 H HN 0.296 9.051 8.280 0.010 -0.469 0.580 55 A N 0.878 123.689 122.820 -0.014 0.000 1.933 55 A HA -0.170 nan 4.320 nan 0.000 0.218 55 A C -1.070 176.458 177.584 -0.093 0.000 1.175 55 A CA 2.061 54.075 52.037 -0.039 0.000 0.628 55 A CB 0.709 19.693 19.000 -0.026 0.000 0.814 55 A HN -0.293 8.084 8.150 -0.027 -0.242 0.444 56 V N -4.969 114.866 119.914 -0.133 0.000 3.236 56 V HA 0.185 nan 4.120 nan 0.000 0.287 56 V C -1.994 174.005 176.094 -0.158 0.000 1.491 56 V CA -1.588 60.620 62.300 -0.152 0.000 1.037 56 V CB 2.657 34.452 31.823 -0.047 0.000 1.160 56 V HN -0.549 7.566 8.190 -0.126 0.000 0.453 57 F N 3.820 123.765 119.950 -0.008 0.000 2.495 57 F HA 0.349 nan 4.527 nan 0.000 0.365 57 F C -0.778 175.010 175.800 -0.020 0.000 1.090 57 F CA -1.823 56.169 58.000 -0.013 0.000 1.235 57 F CB 0.061 39.056 39.000 -0.007 0.000 1.119 57 F HN 0.144 8.410 8.300 -0.056 0.000 0.562 58 P HA -0.279 nan 4.420 nan 0.000 0.218 58 P C 0.166 177.501 177.300 0.057 0.000 1.148 58 P CA 2.168 65.308 63.100 0.067 0.000 0.822 58 P CB -0.122 31.601 31.700 0.038 0.000 0.784 59 A N -3.059 119.810 122.820 0.083 0.000 2.042 59 A HA -0.299 nan 4.320 nan 0.000 0.222 59 A C 2.087 179.693 177.584 0.037 0.000 1.167 59 A CA 2.777 54.837 52.037 0.038 0.000 0.649 59 A CB -0.871 18.125 19.000 -0.007 0.000 0.809 59 A HN -0.100 8.105 8.150 0.127 0.021 0.457 60 K N -1.070 119.373 120.400 0.073 0.000 2.211 60 K HA -0.258 nan 4.320 nan 0.000 0.203 60 K C 1.920 178.528 176.600 0.013 0.000 1.050 60 K CA 2.440 58.758 56.287 0.052 0.000 0.945 60 K CB -0.052 32.492 32.500 0.074 0.000 0.732 60 K HN -0.367 7.803 8.250 0.117 0.151 0.451 61 A N -1.441 121.377 122.820 -0.002 0.000 2.067 61 A HA -0.098 nan 4.320 nan 0.000 0.219 61 A C 2.131 179.678 177.584 -0.062 0.000 1.158 61 A CA 2.638 54.654 52.037 -0.034 0.000 0.661 61 A CB -0.620 18.352 19.000 -0.048 0.000 0.801 61 A HN 0.003 8.032 8.150 0.009 0.126 0.452 62 V N -0.733 119.150 119.914 -0.052 0.000 2.490 62 V HA -0.428 nan 4.120 nan 0.000 0.250 62 V C 2.320 178.396 176.094 -0.031 0.000 1.061 62 V CA 3.578 65.838 62.300 -0.065 0.000 1.064 62 V CB -0.931 30.895 31.823 0.005 0.000 0.670 62 V HN -0.455 7.566 8.190 -0.026 0.154 0.461 63 R N -2.077 118.415 120.500 -0.013 0.000 2.241 63 R HA -0.268 nan 4.340 nan 0.000 0.224 63 R C 1.374 177.665 176.300 -0.016 0.000 1.101 63 R CA 2.467 58.563 56.100 -0.006 0.000 0.995 63 R CB -0.364 29.931 30.300 -0.007 0.000 0.870 63 R HN -0.542 7.695 8.270 -0.012 0.026 0.463 64 E N -3.137 117.040 120.200 -0.038 0.000 2.489 64 E HA -0.070 nan 4.350 nan 0.000 0.193 64 E C 0.014 176.579 176.600 -0.058 0.000 1.057 64 E CA 0.125 56.499 56.400 -0.043 0.000 0.866 64 E CB 0.485 30.154 29.700 -0.051 0.000 0.916 64 E HN -0.471 7.690 8.360 -0.052 0.168 0.500 65 L N 1.625 122.797 121.223 -0.085 0.000 2.257 65 L HA 0.161 nan 4.340 nan 0.000 0.290 65 L C -0.691 176.227 176.870 0.081 0.000 1.044 65 L CA -0.922 53.844 54.840 -0.122 0.000 0.810 65 L CB 0.986 42.759 42.059 -0.476 0.000 1.193 65 L HN -0.464 7.549 8.230 -0.074 0.173 0.425 66 S N 5.380 121.143 115.700 0.105 0.000 2.555 66 S HA -0.201 nan 4.470 nan 0.000 0.293 66 S C 0.737 175.498 174.600 0.269 0.000 1.248 66 S CA 2.014 60.302 58.200 0.147 0.000 1.096 66 S CB -0.291 62.969 63.200 0.100 0.000 0.881 66 S HN 0.860 9.201 8.310 0.051 0.000 0.498 67 G N 3.209 112.132 108.800 0.204 0.000 2.194 67 G HA2 -0.259 nan 3.960 nan 0.000 0.236 67 G HA3 -0.259 nan 3.960 nan 0.000 0.236 67 G C 0.307 175.276 174.900 0.115 0.000 0.987 67 G CA 0.025 45.216 45.100 0.153 0.000 0.635 67 G HN 0.267 8.642 8.290 0.141 0.000 0.520 68 W N 0.833 122.127 121.300 -0.010 0.000 3.353 68 W HA 0.107 nan 4.660 nan 0.000 0.304 68 W C 0.533 177.013 176.519 -0.065 0.000 1.273 68 W CA 0.056 57.394 57.345 -0.011 0.000 1.773 68 W CB -0.343 29.110 29.460 -0.013 0.000 1.095 68 W HN -0.150 8.256 8.180 0.480 0.061 0.676 69 Q N -0.091 119.697 119.800 -0.021 0.000 2.443 69 Q HA -0.328 nan 4.340 nan 0.000 0.213 69 Q C -0.201 175.583 176.000 -0.359 0.000 0.982 69 Q CA 2.380 58.036 55.803 -0.245 0.000 0.894 69 Q CB -1.629 26.827 28.738 -0.470 0.000 0.947 69 Q HN 0.401 8.598 8.270 -0.013 0.065 0.480 70 Y N -3.361 116.946 120.300 0.012 0.000 2.507 70 Y HA 0.102 nan 4.550 nan 0.000 0.254 70 Y C -0.423 175.462 175.900 -0.024 0.000 1.171 70 Y CA -0.816 57.275 58.100 -0.014 0.000 1.238 70 Y CB 0.651 39.087 38.460 -0.040 0.000 1.148 70 Y HN -0.470 7.747 8.280 -0.004 0.060 0.525 71 V N 3.799 123.770 119.914 0.095 0.000 2.508 71 V HA 0.131 nan 4.120 nan 0.000 0.281 71 V C -1.544 174.597 176.094 0.078 0.000 1.041 71 V CA -1.775 60.563 62.300 0.064 0.000 1.016 71 V CB -0.259 31.630 31.823 0.110 0.000 0.984 71 V HN -0.335 7.915 8.190 0.099 0.000 0.478 72 P HA 0.263 nan 4.420 nan 0.000 0.293 72 P C -1.871 175.450 177.300 0.034 0.000 1.300 72 P CA -0.372 62.750 63.100 0.035 0.000 0.792 72 P CB 0.255 31.968 31.700 0.022 0.000 0.925 73 V N -4.157 115.768 119.914 0.019 0.000 2.789 73 V HA 0.660 nan 4.120 nan 0.000 0.311 73 V C -1.363 174.708 176.094 -0.038 0.000 1.073 73 V CA -2.369 59.935 62.300 0.008 0.000 0.921 73 V CB 2.644 34.480 31.823 0.023 0.000 1.009 73 V HN 0.070 8.263 8.190 0.006 0.000 0.426 74 T N 3.846 118.372 114.554 -0.046 0.000 2.900 74 T HA 0.437 nan 4.350 nan 0.000 0.303 74 T C -1.784 172.875 174.700 -0.069 0.000 1.142 74 T CA -0.684 61.362 62.100 -0.090 0.000 1.007 74 T CB 2.367 71.192 68.868 -0.073 0.000 1.156 74 T HN 0.198 8.424 8.240 -0.024 0.000 0.490 75 C N 3.513 122.754 119.300 -0.098 0.000 2.354 75 C HA 0.841 nan 4.460 nan 0.000 0.381 75 C C -0.926 174.071 174.990 0.012 0.000 1.240 75 C CA -1.734 57.276 59.018 -0.014 0.000 2.089 75 C CB 1.818 29.597 27.740 0.065 0.000 2.234 75 C HN 0.309 8.427 8.230 -0.186 0.000 0.544 76 M N -3.121 116.505 119.600 0.043 0.000 2.643 76 M HA 0.321 nan 4.480 nan 0.000 0.276 76 M C -2.898 173.425 176.300 0.039 0.000 1.200 76 M CA -0.590 54.733 55.300 0.038 0.000 0.863 76 M CB 2.519 35.130 32.600 0.018 0.000 1.711 76 M HN 0.639 8.959 8.290 0.050 0.000 0.492 77 Q N -0.041 119.779 119.800 0.034 0.000 2.256 77 Q HA 0.122 nan 4.340 nan 0.000 0.254 77 Q C -0.863 175.144 176.000 0.011 0.000 0.916 77 Q CA -0.335 55.480 55.803 0.020 0.000 0.932 77 Q CB 1.416 30.167 28.738 0.021 0.000 1.207 77 Q HN 0.116 8.406 8.270 0.034 0.000 0.426 78 E N 6.531 126.733 120.200 0.003 0.000 2.373 78 E HA -0.029 nan 4.350 nan 0.000 0.263 78 E C -0.704 175.899 176.600 0.004 0.000 1.073 78 E CA -0.525 55.877 56.400 0.003 0.000 0.894 78 E CB 1.541 31.240 29.700 -0.001 0.000 1.008 78 E HN 0.512 8.771 8.360 -0.004 0.097 0.420 79 M N 0.734 120.337 119.600 0.006 0.000 2.238 79 M HA 0.024 nan 4.480 nan 0.000 0.347 79 M C -0.516 175.787 176.300 0.006 0.000 1.173 79 M CA 0.496 55.800 55.300 0.007 0.000 1.147 79 M CB 0.965 33.569 32.600 0.007 0.000 1.547 79 M HN -0.283 8.011 8.290 0.006 0.000 0.455 80 D N 2.565 122.969 120.400 0.007 0.000 2.365 80 D HA 0.024 nan 4.640 nan 0.000 0.237 80 D C -0.485 175.820 176.300 0.007 0.000 1.190 80 D CA -0.294 53.710 54.000 0.007 0.000 0.867 80 D CB 0.308 41.114 40.800 0.010 0.000 1.050 80 D HN 0.040 8.415 8.370 0.009 0.000 0.491 81 V N 5.590 125.508 119.914 0.006 0.000 2.483 81 V HA 0.170 nan 4.120 nan 0.000 0.295 81 V C 0.459 176.556 176.094 0.005 0.000 1.035 81 V CA -0.790 61.513 62.300 0.006 0.000 0.896 81 V CB 2.638 34.465 31.823 0.006 0.000 0.986 81 V HN 0.037 8.231 8.190 0.006 0.000 0.447 82 T N 7.282 121.839 114.554 0.005 0.000 2.817 82 T HA -0.014 nan 4.350 nan 0.000 0.295 82 T C 0.870 175.572 174.700 0.004 0.000 0.958 82 T CA 1.821 63.924 62.100 0.004 0.000 1.157 82 T CB -0.378 68.492 68.868 0.004 0.000 0.898 82 T HN 0.521 8.764 8.240 0.005 0.000 0.536 83 G N 6.088 114.890 108.800 0.004 0.000 2.176 83 G HA2 -0.279 nan 3.960 nan 0.000 0.253 83 G HA3 -0.279 nan 3.960 nan 0.000 0.253 83 G C -0.002 174.900 174.900 0.004 0.000 0.979 83 G CA -0.461 44.640 45.100 0.003 0.000 0.641 83 G HN 0.253 8.546 8.290 0.004 0.000 0.530 84 G N 0.184 108.987 108.800 0.005 0.000 2.569 84 G HA2 -0.120 nan 3.960 nan 0.000 0.249 84 G HA3 -0.120 nan 3.960 nan 0.000 0.249 84 G C -0.607 174.297 174.900 0.007 0.000 1.216 84 G CA -0.479 44.625 45.100 0.007 0.000 0.845 84 G HN -0.403 7.721 8.290 0.005 0.170 0.568 85 L N 0.908 122.138 121.223 0.011 0.000 2.462 85 L HA -0.063 nan 4.340 nan 0.000 0.272 85 L C -0.644 176.231 176.870 0.008 0.000 1.166 85 L CA 0.522 55.370 54.840 0.012 0.000 0.880 85 L CB 0.835 42.907 42.059 0.022 0.000 1.142 85 L HN -0.079 8.159 8.230 0.014 0.000 0.473 86 K N 3.967 124.370 120.400 0.005 0.000 2.098 86 K HA 0.068 nan 4.320 nan 0.000 0.257 86 K C -0.279 176.320 176.600 -0.002 0.000 0.999 86 K CA -1.243 55.044 56.287 0.001 0.000 0.924 86 K CB 0.466 32.967 32.500 0.002 0.000 1.028 86 K HN 0.002 8.256 8.250 0.006 0.000 0.466 87 K N -3.506 116.887 120.400 -0.011 0.000 3.148 87 K HA -0.476 nan 4.320 nan 0.000 0.267 87 K C -1.053 175.538 176.600 -0.014 0.000 0.996 87 K CA 0.659 56.936 56.287 -0.017 0.000 0.737 87 K CB -2.308 30.185 32.500 -0.011 0.000 1.308 87 K HN 0.179 8.808 8.250 -0.014 -0.387 0.470 88 C N -2.312 116.980 119.300 -0.013 0.000 2.345 88 C HA 0.663 nan 4.460 nan 0.000 0.323 88 C C -1.222 173.759 174.990 -0.015 0.000 1.276 88 C CA -1.756 57.258 59.018 -0.007 0.000 1.543 88 C CB 1.246 28.990 27.740 0.007 0.000 2.211 88 C HN -0.563 7.656 8.230 -0.017 0.000 0.493 89 I N 8.752 129.311 120.570 -0.019 0.000 2.336 89 I HA 0.401 nan 4.170 nan 0.000 0.292 89 I C -1.739 174.358 176.117 -0.033 0.000 0.991 89 I CA -0.344 60.941 61.300 -0.024 0.000 1.227 89 I CB 1.551 39.535 38.000 -0.027 0.000 1.366 89 I HN 0.724 8.923 8.210 -0.018 0.000 0.466 90 R N 5.435 125.916 120.500 -0.032 0.000 2.803 90 R HA 0.828 nan 4.340 nan 0.000 0.276 90 R C -2.325 173.945 176.300 -0.049 0.000 0.978 90 R CA -1.533 54.536 56.100 -0.051 0.000 0.939 90 R CB 3.581 33.860 30.300 -0.035 0.000 1.179 90 R HN 0.317 8.464 8.270 -0.022 0.111 0.472 91 V N 1.553 121.425 119.914 -0.069 0.000 2.823 91 V HA 0.825 nan 4.120 nan 0.000 0.312 91 V C -2.471 173.598 176.094 -0.043 0.000 1.072 91 V CA -2.579 59.694 62.300 -0.046 0.000 0.937 91 V CB 3.986 35.779 31.823 -0.050 0.000 1.013 91 V HN 0.220 8.348 8.190 -0.102 0.000 0.430 92 M N 8.245 127.835 119.600 -0.017 0.000 2.022 92 M HA 0.573 nan 4.480 nan 0.000 0.298 92 M C -2.416 173.896 176.300 0.019 0.000 0.909 92 M CA -1.339 53.957 55.300 -0.006 0.000 0.914 92 M CB 2.483 35.079 32.600 -0.007 0.000 1.486 92 M HN 0.344 8.630 8.290 -0.008 0.000 0.415 93 M N 7.819 127.441 119.600 0.037 0.000 2.129 93 M HA 0.542 nan 4.480 nan 0.000 0.348 93 M C -1.881 174.457 176.300 0.063 0.000 1.116 93 M CA -1.195 54.145 55.300 0.067 0.000 1.022 93 M CB 2.940 35.595 32.600 0.093 0.000 1.599 93 M HN 0.881 9.191 8.290 0.034 0.000 0.449 94 T N 8.811 123.397 114.554 0.054 0.000 2.767 94 T HA 0.614 nan 4.350 nan 0.000 0.288 94 T C -1.381 173.342 174.700 0.038 0.000 0.963 94 T CA -0.246 61.879 62.100 0.042 0.000 1.019 94 T CB -0.137 68.748 68.868 0.028 0.000 0.923 94 T HN 0.449 8.722 8.240 0.054 0.000 0.468 95 V N 0.259 120.195 119.914 0.038 0.000 3.074 95 V HA 0.902 nan 4.120 nan 0.000 0.314 95 V C -2.132 173.973 176.094 0.018 0.000 1.117 95 V CA -3.231 59.085 62.300 0.027 0.000 1.014 95 V CB 3.377 35.225 31.823 0.042 0.000 1.057 95 V HN 1.005 9.220 8.190 0.043 0.000 0.438 96 Q N 1.204 121.008 119.800 0.007 0.000 2.274 96 Q HA 0.439 nan 4.340 nan 0.000 0.256 96 Q C -1.178 174.830 176.000 0.013 0.000 0.927 96 Q CA -0.457 55.349 55.803 0.005 0.000 0.939 96 Q CB 1.654 30.388 28.738 -0.007 0.000 1.201 96 Q HN 0.248 8.517 8.270 -0.001 0.000 0.426 97 T N 6.624 121.189 114.554 0.017 0.000 2.840 97 T HA 0.271 nan 4.350 nan 0.000 0.317 97 T C -2.514 172.198 174.700 0.020 0.000 1.401 97 T CA -0.561 61.553 62.100 0.023 0.000 1.028 97 T CB 1.851 70.739 68.868 0.032 0.000 1.317 97 T HN 0.168 8.418 8.240 0.016 0.000 0.495 98 D N 2.701 123.113 120.400 0.021 0.000 2.398 98 D HA 0.114 nan 4.640 nan 0.000 0.210 98 D C -0.087 176.225 176.300 0.020 0.000 1.094 98 D CA -0.371 53.639 54.000 0.017 0.000 0.839 98 D CB 0.686 41.494 40.800 0.013 0.000 0.963 98 D HN 0.093 8.477 8.370 0.025 0.000 0.506 99 V N 3.408 123.337 119.914 0.026 0.000 2.555 99 V HA 0.110 nan 4.120 nan 0.000 0.286 99 V C -1.663 174.444 176.094 0.022 0.000 1.044 99 V CA -2.266 60.050 62.300 0.027 0.000 1.026 99 V CB -0.128 31.717 31.823 0.037 0.000 0.981 99 V HN -0.592 7.550 8.190 0.029 0.065 0.480 100 P HA 0.144 nan 4.420 nan 0.000 0.272 100 P C 0.429 177.741 177.300 0.021 0.000 1.223 100 P CA -0.863 62.249 63.100 0.019 0.000 0.784 100 P CB 1.157 32.867 31.700 0.017 0.000 0.923 101 Q N 1.843 121.661 119.800 0.030 0.000 2.156 101 Q HA -0.404 nan 4.340 nan 0.000 0.211 101 Q C 1.691 177.716 176.000 0.042 0.000 0.995 101 Q CA 4.014 59.844 55.803 0.045 0.000 0.877 101 Q CB -0.179 28.589 28.738 0.049 0.000 0.920 101 Q HN 0.621 8.908 8.270 0.029 0.000 0.416 102 D N -4.974 115.444 120.400 0.029 0.000 2.363 102 D HA -0.110 nan 4.640 nan 0.000 0.226 102 D C 0.929 177.229 176.300 0.001 0.000 1.020 102 D CA 1.409 55.423 54.000 0.024 0.000 0.892 102 D CB -1.501 39.313 40.800 0.023 0.000 0.900 102 D HN 0.209 8.579 8.370 0.026 0.015 0.531 103 Q N -2.694 117.100 119.800 -0.011 0.000 2.282 103 Q HA 0.077 nan 4.340 nan 0.000 0.206 103 Q C -0.285 175.675 176.000 -0.068 0.000 0.878 103 Q CA -0.652 55.137 55.803 -0.023 0.000 0.944 103 Q CB 1.130 29.868 28.738 0.001 0.000 1.100 103 Q HN -0.159 7.933 8.270 -0.001 0.177 0.509 104 I N 0.795 121.294 120.570 -0.118 0.000 2.618 104 I HA -0.191 nan 4.170 nan 0.000 0.284 104 I C -0.186 175.673 176.117 -0.428 0.000 1.146 104 I CA -0.273 60.884 61.300 -0.239 0.000 1.425 104 I CB -0.503 37.354 38.000 -0.237 0.000 1.383 104 I HN -0.964 7.198 8.210 -0.080 0.000 0.562 105 R N 7.529 127.836 120.500 -0.321 0.000 2.296 105 R HA 0.138 nan 4.340 nan 0.000 0.327 105 R C -1.224 174.941 176.300 -0.226 0.000 1.137 105 R CA -2.324 53.631 56.100 -0.243 0.000 1.020 105 R CB -1.219 29.001 30.300 -0.134 0.000 1.110 105 R HN -0.041 8.394 8.270 -0.230 -0.303 0.499 106 H N 2.360 121.457 119.070 0.045 0.000 2.548 106 H HA 0.062 nan 4.556 nan 0.000 0.331 106 H C -0.227 175.128 175.328 0.043 0.000 1.093 106 H CA 0.098 56.167 56.048 0.036 0.000 1.367 106 H CB 1.035 30.879 29.762 0.137 0.000 1.455 106 H HN 0.030 8.189 8.280 -0.202 0.000 0.519 107 V N 5.030 124.940 119.914 -0.007 0.000 2.448 107 V HA 0.260 nan 4.120 nan 0.000 0.295 107 V C -1.690 174.248 176.094 -0.260 0.000 1.025 107 V CA -0.614 61.661 62.300 -0.040 0.000 0.859 107 V CB 1.821 33.607 31.823 -0.062 0.000 0.988 107 V HN 0.164 8.301 8.190 -0.088 0.000 0.431 108 Y N 4.691 125.003 120.300 0.020 0.000 2.326 108 Y HA 0.558 nan 4.550 nan 0.000 0.329 108 Y C -0.869 175.032 175.900 0.002 0.000 0.973 108 Y CA -0.902 57.205 58.100 0.011 0.000 1.162 108 Y CB 1.981 40.449 38.460 0.013 0.000 1.147 108 Y HN 0.126 8.546 8.280 0.234 0.000 0.456 109 L N 2.748 124.019 121.223 0.080 0.000 2.301 109 L HA 0.324 nan 4.340 nan 0.000 0.264 109 L C -0.327 176.571 176.870 0.047 0.000 1.016 109 L CA -1.317 53.553 54.840 0.050 0.000 0.821 109 L CB 2.714 44.777 42.059 0.006 0.000 1.346 109 L HN 0.785 9.037 8.230 0.037 0.000 0.429 110 E N -2.460 117.759 120.200 0.031 0.000 3.229 110 E HA -0.498 nan 4.350 nan 0.000 0.354 110 E C 1.646 178.264 176.600 0.031 0.000 1.487 110 E CA 2.468 58.881 56.400 0.023 0.000 1.617 110 E CB -1.318 28.389 29.700 0.012 0.000 1.768 110 E HN 0.328 8.704 8.360 0.027 0.000 0.497 111 K N 0.483 120.899 120.400 0.027 0.000 2.432 111 K HA -0.086 nan 4.320 nan 0.000 0.196 111 K C 1.904 178.531 176.600 0.045 0.000 1.038 111 K CA 1.674 57.977 56.287 0.028 0.000 0.986 111 K CB 0.063 32.574 32.500 0.019 0.000 0.782 111 K HN -0.013 8.250 8.250 0.022 0.000 0.485 112 A N -0.441 122.421 122.820 0.070 0.000 2.239 112 A HA 0.008 nan 4.320 nan 0.000 0.209 112 A C 1.683 179.362 177.584 0.159 0.000 1.171 112 A CA 1.907 54.020 52.037 0.127 0.000 0.768 112 A CB -0.984 18.115 19.000 0.164 0.000 0.790 112 A HN -0.326 7.821 8.150 0.060 0.039 0.478 113 V N -3.821 116.155 119.914 0.103 0.000 2.453 113 V HA -0.368 nan 4.120 nan 0.000 0.252 113 V C 1.322 177.406 176.094 -0.016 0.000 1.068 113 V CA 3.271 65.610 62.300 0.065 0.000 1.070 113 V CB -1.077 30.769 31.823 0.038 0.000 0.664 113 V HN -0.412 7.767 8.190 0.080 0.059 0.461 114 V N -0.175 119.733 119.914 -0.010 0.000 3.078 114 V HA -0.185 nan 4.120 nan 0.000 0.265 114 V C 0.492 176.535 176.094 -0.085 0.000 1.122 114 V CA 1.815 64.092 62.300 -0.038 0.000 1.141 114 V CB 0.280 32.096 31.823 -0.012 0.000 0.735 114 V HN -0.528 7.634 8.190 0.019 0.039 0.498 115 L N 0.000 121.144 121.223 -0.132 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.709 54.840 -0.218 0.000 0.813 115 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 115 L HN 0.000 7.990 8.230 -0.106 0.176 0.502