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 1com_1_G 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 0.000 176.308 176.300 0.014 0.000 1.140 2 M CA 0.000 55.307 55.300 0.012 0.000 0.988 2 M CB 0.000 32.609 32.600 0.014 0.000 1.302 3 I N 0.522 121.102 120.570 0.017 0.000 2.433 3 I HA 0.616 nan 4.170 nan 0.000 0.292 3 I C -1.110 175.024 176.117 0.029 0.000 1.001 3 I CA -0.865 60.447 61.300 0.020 0.000 1.119 3 I CB 1.537 39.546 38.000 0.016 0.000 1.289 3 I HN -0.009 8.211 8.210 0.017 0.000 0.438 4 R N 4.476 124.998 120.500 0.037 0.000 2.725 4 R HA 0.473 nan 4.340 nan 0.000 0.277 4 R C -1.721 174.618 176.300 0.065 0.000 0.987 4 R CA -2.049 54.081 56.100 0.051 0.000 0.901 4 R CB 4.381 34.712 30.300 0.053 0.000 1.207 4 R HN 0.757 9.048 8.270 0.036 0.000 0.463 5 G N -0.431 108.419 108.800 0.082 0.000 2.371 5 G HA2 0.698 nan 3.960 nan 0.000 0.326 5 G HA3 0.698 nan 3.960 nan 0.000 0.326 5 G C -2.029 172.965 174.900 0.158 0.000 1.127 5 G CA -1.401 43.753 45.100 0.090 0.000 0.885 5 G HN 0.295 8.634 8.290 0.083 0.000 0.477 6 I N 2.058 122.716 120.570 0.148 0.000 2.411 6 I HA 0.292 nan 4.170 nan 0.000 0.284 6 I C -0.818 175.383 176.117 0.140 0.000 1.012 6 I CA -0.943 60.495 61.300 0.231 0.000 1.119 6 I CB 1.214 39.296 38.000 0.136 0.000 1.261 6 I HN 0.777 8.939 8.210 0.102 0.109 0.448 7 R N 6.797 127.361 120.500 0.106 0.000 2.637 7 R HA 0.548 nan 4.340 nan 0.000 0.269 7 R C -0.511 175.715 176.300 -0.125 0.000 1.089 7 R CA -2.034 54.017 56.100 -0.083 0.000 1.177 7 R CB 0.880 31.039 30.300 -0.235 0.000 1.091 7 R HN -0.142 8.203 8.270 0.125 0.000 0.540 8 G N -4.002 104.623 108.800 -0.292 0.000 2.616 8 G HA2 0.560 nan 3.960 nan 0.000 0.294 8 G HA3 0.560 nan 3.960 nan 0.000 0.294 8 G C -3.268 171.360 174.900 -0.454 0.000 1.489 8 G CA 0.498 45.329 45.100 -0.448 0.000 0.836 8 G HN -0.467 7.679 8.290 -0.240 0.000 0.527 9 A N -0.279 122.236 122.820 -0.508 0.000 2.589 9 A HA 0.977 nan 4.320 nan 0.000 0.296 9 A C -2.803 174.706 177.584 -0.125 0.000 1.062 9 A CA -0.565 51.325 52.037 -0.244 0.000 0.686 9 A CB 3.408 22.331 19.000 -0.128 0.000 1.282 9 A HN 0.332 8.123 8.150 -0.599 0.000 0.404 10 T N -0.830 113.691 114.554 -0.054 0.000 2.731 10 T HA 0.618 nan 4.350 nan 0.000 0.300 10 T C -2.515 172.179 174.700 -0.010 0.000 1.283 10 T CA -1.353 60.733 62.100 -0.024 0.000 1.005 10 T CB 2.684 71.525 68.868 -0.044 0.000 1.420 10 T HN 0.151 8.362 8.240 -0.049 0.000 0.503 11 T N -2.065 112.485 114.554 -0.007 0.000 2.909 11 T HA 0.788 nan 4.350 nan 0.000 0.299 11 T C -1.083 173.608 174.700 -0.015 0.000 1.073 11 T CA -1.675 60.420 62.100 -0.008 0.000 0.999 11 T CB 2.733 71.603 68.868 0.002 0.000 1.098 11 T HN -0.246 7.989 8.240 -0.009 0.000 0.477 12 V N -3.276 116.625 119.914 -0.021 0.000 3.096 12 V HA 0.556 nan 4.120 nan 0.000 0.319 12 V C -1.109 174.975 176.094 -0.018 0.000 1.082 12 V CA -2.644 59.642 62.300 -0.022 0.000 1.022 12 V CB 1.529 33.334 31.823 -0.029 0.000 1.103 12 V HN -0.011 8.165 8.190 -0.023 0.000 0.455 13 E N 0.166 120.357 120.200 -0.016 0.000 2.251 13 E HA 0.073 nan 4.350 nan 0.000 0.194 13 E C 0.175 176.767 176.600 -0.013 0.000 0.964 13 E CA 0.676 57.068 56.400 -0.012 0.000 0.868 13 E CB 1.316 31.011 29.700 -0.010 0.000 0.828 13 E HN 0.106 8.790 8.360 -0.017 -0.334 0.481 14 R N -1.305 119.186 120.500 -0.016 0.000 2.686 14 R HA 0.185 nan 4.340 nan 0.000 0.286 14 R C -1.717 174.571 176.300 -0.021 0.000 0.969 14 R CA -1.224 54.867 56.100 -0.015 0.000 0.898 14 R CB 2.466 32.758 30.300 -0.012 0.000 1.183 14 R HN -0.853 7.567 8.270 -0.018 -0.161 0.456 15 D N 2.903 123.290 120.400 -0.021 0.000 2.455 15 D HA -0.074 nan 4.640 nan 0.000 0.234 15 D C -1.009 175.277 176.300 -0.022 0.000 1.224 15 D CA 0.673 54.655 54.000 -0.030 0.000 0.999 15 D CB -0.755 40.029 40.800 -0.026 0.000 1.072 15 D HN 0.079 8.441 8.370 -0.014 0.000 0.514 16 T N 4.238 118.776 114.554 -0.027 0.000 2.909 16 T HA 0.215 nan 4.350 nan 0.000 0.299 16 T C -0.219 174.463 174.700 -0.030 0.000 1.073 16 T CA -1.694 60.392 62.100 -0.024 0.000 0.999 16 T CB 2.220 71.078 68.868 -0.018 0.000 1.098 16 T HN -0.507 7.691 8.240 -0.031 0.023 0.477 17 E N 6.002 126.184 120.200 -0.029 0.000 2.051 17 E HA -0.320 nan 4.350 nan 0.000 0.192 17 E C 1.119 177.704 176.600 -0.025 0.000 0.991 17 E CA 4.542 60.924 56.400 -0.030 0.000 0.799 17 E CB 0.036 29.721 29.700 -0.026 0.000 0.748 17 E HN 0.587 8.932 8.360 -0.025 0.000 0.449 18 E N -1.770 118.418 120.200 -0.021 0.000 2.118 18 E HA -0.311 nan 4.350 nan 0.000 0.195 18 E C 2.060 178.647 176.600 -0.022 0.000 0.992 18 E CA 3.385 59.774 56.400 -0.019 0.000 0.804 18 E CB -0.274 29.416 29.700 -0.016 0.000 0.741 18 E HN -0.124 8.225 8.360 -0.020 0.000 0.458 19 E N -0.338 119.847 120.200 -0.023 0.000 2.086 19 E HA -0.153 nan 4.350 nan 0.000 0.190 19 E C 2.290 178.873 176.600 -0.029 0.000 0.975 19 E CA 2.097 58.483 56.400 -0.025 0.000 0.813 19 E CB 0.131 29.817 29.700 -0.023 0.000 0.768 19 E HN -0.896 7.313 8.360 -0.024 0.137 0.457 20 I N 0.869 121.419 120.570 -0.033 0.000 2.091 20 I HA -0.553 nan 4.170 nan 0.000 0.239 20 I C 2.210 178.308 176.117 -0.031 0.000 1.061 20 I CA 4.603 65.882 61.300 -0.035 0.000 1.317 20 I CB 0.049 38.024 38.000 -0.041 0.000 1.031 20 I HN 0.149 8.339 8.210 -0.033 0.000 0.401 21 L N -2.742 118.465 121.223 -0.027 0.000 2.079 21 L HA -0.488 nan 4.340 nan 0.000 0.210 21 L C 1.999 178.847 176.870 -0.036 0.000 1.081 21 L CA 3.130 57.953 54.840 -0.028 0.000 0.752 21 L CB -0.851 41.195 42.059 -0.021 0.000 0.896 21 L HN -0.304 7.910 8.230 -0.026 0.000 0.433 22 Q N -0.139 119.641 119.800 -0.033 0.000 2.020 22 Q HA -0.367 nan 4.340 nan 0.000 0.202 22 Q C 2.294 178.270 176.000 -0.041 0.000 0.982 22 Q CA 3.532 59.313 55.803 -0.036 0.000 0.838 22 Q CB -0.122 28.599 28.738 -0.029 0.000 0.899 22 Q HN -0.293 7.959 8.270 -0.030 0.000 0.423 23 K N -1.863 118.514 120.400 -0.038 0.000 2.211 23 K HA -0.184 nan 4.320 nan 0.000 0.203 23 K C 2.909 179.478 176.600 -0.052 0.000 1.050 23 K CA 1.682 57.944 56.287 -0.041 0.000 0.945 23 K CB -0.796 31.683 32.500 -0.035 0.000 0.732 23 K HN 0.113 8.343 8.250 -0.034 0.000 0.451 24 T N 3.476 117.998 114.554 -0.053 0.000 2.851 24 T HA -0.179 nan 4.350 nan 0.000 0.262 24 T C 1.518 176.166 174.700 -0.086 0.000 1.043 24 T CA 4.984 67.046 62.100 -0.064 0.000 1.140 24 T CB -0.450 68.390 68.868 -0.048 0.000 0.872 24 T HN 0.167 8.358 8.240 -0.046 0.021 0.446 25 K N 1.663 122.013 120.400 -0.084 0.000 2.026 25 K HA -0.456 nan 4.320 nan 0.000 0.208 25 K C 1.796 178.329 176.600 -0.112 0.000 1.048 25 K CA 3.688 59.910 56.287 -0.108 0.000 0.929 25 K CB -0.191 32.257 32.500 -0.087 0.000 0.713 25 K HN -0.059 8.150 8.250 -0.068 0.000 0.439 26 Q N -1.373 118.376 119.800 -0.084 0.000 2.045 26 Q HA -0.387 nan 4.340 nan 0.000 0.206 26 Q C 2.602 178.549 176.000 -0.089 0.000 0.991 26 Q CA 3.115 58.872 55.803 -0.077 0.000 0.851 26 Q CB -0.103 28.601 28.738 -0.056 0.000 0.911 26 Q HN -0.313 7.914 8.270 -0.071 0.000 0.418 27 L N -0.257 120.911 121.223 -0.091 0.000 2.012 27 L HA -0.323 nan 4.340 nan 0.000 0.210 27 L C 1.642 178.436 176.870 -0.127 0.000 1.073 27 L CA 3.049 57.827 54.840 -0.103 0.000 0.748 27 L CB -0.356 41.640 42.059 -0.104 0.000 0.891 27 L HN -0.560 7.620 8.230 -0.084 0.000 0.431 28 L N -2.432 118.697 121.223 -0.156 0.000 2.012 28 L HA -0.568 nan 4.340 nan 0.000 0.210 28 L C 2.199 178.929 176.870 -0.234 0.000 1.073 28 L CA 3.551 58.258 54.840 -0.222 0.000 0.748 28 L CB -0.783 41.096 42.059 -0.301 0.000 0.891 28 L HN -0.024 8.119 8.230 -0.146 0.000 0.431 29 E N -1.167 118.911 120.200 -0.202 0.000 2.118 29 E HA -0.447 nan 4.350 nan 0.000 0.195 29 E C 2.533 179.062 176.600 -0.119 0.000 0.992 29 E CA 3.422 59.725 56.400 -0.162 0.000 0.804 29 E CB -0.410 29.216 29.700 -0.124 0.000 0.741 29 E HN 0.083 8.331 8.360 -0.187 0.000 0.458 30 K N -0.347 119.990 120.400 -0.104 0.000 2.057 30 K HA -0.196 nan 4.320 nan 0.000 0.206 30 K C 2.256 178.802 176.600 -0.091 0.000 1.050 30 K CA 2.225 58.462 56.287 -0.084 0.000 0.935 30 K CB -0.477 31.982 32.500 -0.069 0.000 0.715 30 K HN -0.296 7.799 8.250 -0.108 0.090 0.439 31 I N -0.041 120.471 120.570 -0.096 0.000 2.202 31 I HA -0.499 nan 4.170 nan 0.000 0.242 31 I C 1.962 178.032 176.117 -0.078 0.000 1.091 31 I CA 4.270 65.523 61.300 -0.078 0.000 1.368 31 I CB 0.136 38.098 38.000 -0.064 0.000 1.058 31 I HN -0.393 7.752 8.210 -0.109 0.000 0.410 32 I N -0.937 119.585 120.570 -0.080 0.000 2.163 32 I HA -0.699 nan 4.170 nan 0.000 0.243 32 I C 1.835 177.889 176.117 -0.106 0.000 1.085 32 I CA 4.507 65.787 61.300 -0.033 0.000 1.347 32 I CB -0.494 37.488 38.000 -0.031 0.000 1.044 32 I HN 0.005 8.146 8.210 -0.116 0.000 0.408 33 E N 0.053 120.176 120.200 -0.129 0.000 2.017 33 E HA -0.331 nan 4.350 nan 0.000 0.193 33 E C 2.262 178.643 176.600 -0.365 0.000 0.997 33 E CA 3.264 59.559 56.400 -0.174 0.000 0.804 33 E CB -0.267 29.375 29.700 -0.096 0.000 0.757 33 E HN -0.445 7.851 8.360 -0.106 0.000 0.448 34 E N -4.043 116.010 120.200 -0.245 0.000 2.418 34 E HA -0.149 nan 4.350 nan 0.000 0.197 34 E C 1.209 177.643 176.600 -0.278 0.000 1.026 34 E CA 1.795 58.060 56.400 -0.225 0.000 0.862 34 E CB 0.504 30.143 29.700 -0.103 0.000 0.799 34 E HN -0.274 7.989 8.360 -0.162 0.000 0.518 35 N N -4.127 114.400 118.700 -0.290 0.000 2.159 35 N HA 0.142 nan 4.740 nan 0.000 0.217 35 N C -0.705 174.749 175.510 -0.093 0.000 1.223 35 N CA 0.068 53.036 53.050 -0.138 0.000 0.896 35 N CB 1.883 40.345 38.487 -0.042 0.000 1.064 35 N HN -0.263 7.933 8.380 -0.257 0.030 0.518 36 H N -3.428 115.667 119.070 0.042 0.000 2.791 36 H HA -0.340 nan 4.556 nan 0.000 0.302 36 H C -1.047 174.325 175.328 0.074 0.000 1.198 36 H CA 1.024 57.103 56.048 0.052 0.000 1.145 36 H CB -2.906 26.875 29.762 0.033 0.000 1.385 36 H HN 0.210 8.081 8.280 -0.548 0.080 0.409 37 T N 0.916 115.549 114.554 0.131 0.000 2.888 37 T HA -0.077 nan 4.350 nan 0.000 0.301 37 T C -0.326 174.493 174.700 0.199 0.000 1.001 37 T CA 1.148 63.350 62.100 0.171 0.000 1.147 37 T CB 0.355 69.366 68.868 0.238 0.000 0.931 37 T HN -0.496 7.790 8.240 0.077 0.000 0.541 38 K N 5.052 125.508 120.400 0.093 0.000 2.164 38 K HA 0.582 nan 4.320 nan 0.000 0.258 38 K C -0.057 176.430 176.600 -0.189 0.000 0.951 38 K CA -4.152 52.151 56.287 0.027 0.000 0.844 38 K CB -0.403 32.101 32.500 0.007 0.000 1.099 38 K HN -0.366 8.049 8.250 0.057 -0.131 0.435 39 P HA -0.287 nan 4.420 nan 0.000 0.216 39 P C 1.045 178.014 177.300 -0.552 0.000 1.157 39 P CA 2.822 65.278 63.100 -1.072 0.000 0.880 39 P CB -0.032 30.920 31.700 -1.247 0.000 0.791 40 E N -2.694 117.329 120.200 -0.296 0.000 2.472 40 E HA -0.194 nan 4.350 nan 0.000 0.200 40 E C 0.848 177.369 176.600 -0.132 0.000 1.046 40 E CA 1.965 58.261 56.400 -0.174 0.000 0.871 40 E CB -1.656 27.975 29.700 -0.115 0.000 0.806 40 E HN 0.476 8.681 8.360 -0.259 0.000 0.533 41 D N -0.618 119.702 120.400 -0.134 0.000 2.339 41 D HA 0.116 nan 4.640 nan 0.000 0.217 41 D C -1.160 175.098 176.300 -0.070 0.000 1.050 41 D CA 0.813 54.768 54.000 -0.075 0.000 0.856 41 D CB 0.878 41.656 40.800 -0.037 0.000 0.922 41 D HN -0.046 8.043 8.370 -0.177 0.176 0.518 42 V N 0.997 120.837 119.914 -0.124 0.000 2.385 42 V HA 0.125 nan 4.120 nan 0.000 0.269 42 V C 0.913 176.981 176.094 -0.044 0.000 1.043 42 V CA 0.407 62.668 62.300 -0.065 0.000 0.906 42 V CB 0.091 31.863 31.823 -0.084 0.000 0.995 42 V HN -0.193 7.715 8.190 -0.203 0.159 0.467 43 V N 8.470 128.378 119.914 -0.010 0.000 2.295 43 V HA -0.201 nan 4.120 nan 0.000 0.246 43 V C -0.100 175.997 176.094 0.005 0.000 1.049 43 V CA 2.721 65.019 62.300 -0.005 0.000 1.024 43 V CB 0.308 32.135 31.823 0.006 0.000 0.648 43 V HN 0.862 9.054 8.190 0.003 0.000 0.447 44 Q N -8.370 111.444 119.800 0.024 0.000 2.943 44 Q HA 0.275 nan 4.340 nan 0.000 0.305 44 Q C -2.730 173.304 176.000 0.056 0.000 0.873 44 Q CA -0.584 55.240 55.803 0.036 0.000 0.773 44 Q CB 2.811 31.563 28.738 0.023 0.000 1.501 44 Q HN -0.804 7.486 8.270 0.032 0.000 0.442 45 M N 0.076 119.712 119.600 0.060 0.000 2.324 45 M HA 0.627 nan 4.480 nan 0.000 0.288 45 M C -2.665 173.657 176.300 0.037 0.000 1.097 45 M CA -0.242 55.096 55.300 0.064 0.000 0.928 45 M CB 4.208 36.870 32.600 0.103 0.000 1.648 45 M HN 0.226 8.547 8.290 0.050 0.000 0.460 46 L N 3.494 124.732 121.223 0.025 0.000 2.309 46 L HA 0.741 nan 4.340 nan 0.000 0.282 46 L C -1.663 175.213 176.870 0.010 0.000 1.036 46 L CA -1.128 53.720 54.840 0.013 0.000 0.806 46 L CB 1.765 43.830 42.059 0.010 0.000 1.220 46 L HN 0.601 8.847 8.230 0.027 0.000 0.429 47 L N 1.928 123.156 121.223 0.010 0.000 2.362 47 L HA 0.649 nan 4.340 nan 0.000 0.275 47 L C -1.777 175.103 176.870 0.017 0.000 0.998 47 L CA -1.163 53.683 54.840 0.009 0.000 0.820 47 L CB 2.461 44.529 42.059 0.016 0.000 1.270 47 L HN 0.013 8.249 8.230 0.009 0.000 0.415 48 S N 1.478 117.183 115.700 0.009 0.000 2.600 48 S HA 0.888 nan 4.470 nan 0.000 0.300 48 S C -1.739 172.865 174.600 0.007 0.000 1.087 48 S CA -2.078 56.131 58.200 0.015 0.000 0.965 48 S CB 2.971 66.177 63.200 0.009 0.000 1.089 48 S HN 0.787 8.989 8.310 -0.002 0.106 0.496 49 A N -0.596 122.227 122.820 0.006 0.000 2.449 49 A HA 0.751 nan 4.320 nan 0.000 0.302 49 A C -1.376 176.194 177.584 -0.023 0.000 1.048 49 A CA -1.201 50.826 52.037 -0.018 0.000 0.708 49 A CB 3.338 22.317 19.000 -0.034 0.000 1.274 49 A HN -0.079 8.080 8.150 0.016 0.000 0.410 50 T N -0.998 113.536 114.554 -0.033 0.000 2.813 50 T HA 0.264 nan 4.350 nan 0.000 0.297 50 T C -0.627 174.043 174.700 -0.050 0.000 1.036 50 T CA -2.039 60.045 62.100 -0.027 0.000 1.044 50 T CB -1.332 67.523 68.868 -0.021 0.000 0.993 50 T HN 0.211 8.429 8.240 -0.037 0.000 0.535 51 P HA -0.024 nan 4.420 nan 0.000 0.236 51 P C -1.394 175.892 177.300 -0.022 0.000 1.172 51 P CA 1.238 64.340 63.100 0.004 0.000 0.759 51 P CB -0.328 31.397 31.700 0.043 0.000 0.843 52 D N -4.086 116.258 120.400 -0.094 0.000 2.424 52 D HA -0.025 nan 4.640 nan 0.000 0.220 52 D C -0.769 175.368 176.300 -0.273 0.000 1.150 52 D CA -0.944 53.005 54.000 -0.084 0.000 0.831 52 D CB -0.580 40.205 40.800 -0.025 0.000 0.981 52 D HN -0.739 7.469 8.370 -0.098 0.103 0.500 53 L N -0.530 120.351 121.223 -0.571 0.000 2.409 53 L HA 0.263 nan 4.340 nan 0.000 0.272 53 L C -0.747 175.606 176.870 -0.861 0.000 0.980 53 L CA -0.597 53.933 54.840 -0.517 0.000 0.826 53 L CB 2.921 44.827 42.059 -0.254 0.000 1.268 53 L HN -0.690 7.129 8.230 -0.572 0.068 0.407 54 H N 3.115 122.140 119.070 -0.076 0.000 3.650 54 H HA 0.129 nan 4.556 nan 0.000 0.260 54 H C 0.384 175.623 175.328 -0.147 0.000 1.194 54 H CA 0.079 56.057 56.048 -0.116 0.000 1.135 54 H CB 1.470 31.177 29.762 -0.091 0.000 1.612 54 H HN 0.328 8.996 8.280 -0.236 -0.529 0.703 55 A N 1.150 123.929 122.820 -0.068 0.000 1.902 55 A HA -0.186 nan 4.320 nan 0.000 0.217 55 A C -1.098 176.413 177.584 -0.121 0.000 1.181 55 A CA 2.270 54.267 52.037 -0.068 0.000 0.623 55 A CB 0.633 19.601 19.000 -0.054 0.000 0.818 55 A HN -0.201 8.096 8.150 -0.103 -0.208 0.443 56 V N -5.159 114.655 119.914 -0.168 0.000 3.242 56 V HA 0.232 nan 4.120 nan 0.000 0.298 56 V C -1.977 173.970 176.094 -0.245 0.000 1.352 56 V CA -1.781 60.400 62.300 -0.198 0.000 1.052 56 V CB 2.758 34.538 31.823 -0.072 0.000 1.101 56 V HN -0.502 7.590 8.190 -0.163 0.000 0.446 57 F N 3.028 122.976 119.950 -0.004 0.000 2.456 57 F HA 0.397 nan 4.527 nan 0.000 0.358 57 F C -0.862 174.927 175.800 -0.018 0.000 1.095 57 F CA -1.926 56.069 58.000 -0.009 0.000 1.216 57 F CB -0.017 38.982 39.000 -0.002 0.000 1.125 57 F HN 0.135 8.385 8.300 -0.084 0.000 0.549 58 P HA -0.297 nan 4.420 nan 0.000 0.218 58 P C 0.072 177.411 177.300 0.065 0.000 1.146 58 P CA 2.255 65.395 63.100 0.067 0.000 0.813 58 P CB -0.133 31.589 31.700 0.037 0.000 0.778 59 A N -3.307 119.571 122.820 0.096 0.000 2.131 59 A HA -0.256 nan 4.320 nan 0.000 0.220 59 A C 1.986 179.598 177.584 0.048 0.000 1.158 59 A CA 2.559 54.626 52.037 0.050 0.000 0.665 59 A CB -0.886 18.121 19.000 0.012 0.000 0.795 59 A HN -0.311 7.902 8.150 0.148 0.026 0.460 60 K N -0.883 119.565 120.400 0.080 0.000 2.147 60 K HA -0.265 nan 4.320 nan 0.000 0.205 60 K C 1.902 178.513 176.600 0.018 0.000 1.049 60 K CA 2.575 58.897 56.287 0.058 0.000 0.936 60 K CB -0.050 32.497 32.500 0.079 0.000 0.722 60 K HN -0.207 7.969 8.250 0.126 0.149 0.446 61 A N -1.634 121.187 122.820 0.002 0.000 2.067 61 A HA -0.097 nan 4.320 nan 0.000 0.219 61 A C 2.386 179.935 177.584 -0.058 0.000 1.158 61 A CA 2.612 54.630 52.037 -0.032 0.000 0.661 61 A CB -0.547 18.426 19.000 -0.046 0.000 0.801 61 A HN -0.171 7.859 8.150 0.015 0.129 0.452 62 V N -1.083 118.805 119.914 -0.043 0.000 2.759 62 V HA -0.350 nan 4.120 nan 0.000 0.256 62 V C 2.374 178.461 176.094 -0.011 0.000 1.080 62 V CA 3.041 65.311 62.300 -0.050 0.000 1.101 62 V CB -1.067 30.775 31.823 0.032 0.000 0.698 62 V HN -0.495 7.542 8.190 -0.016 0.143 0.477 63 R N -1.578 118.920 120.500 -0.003 0.000 2.152 63 R HA -0.197 nan 4.340 nan 0.000 0.232 63 R C 1.359 177.652 176.300 -0.012 0.000 1.117 63 R CA 1.831 57.931 56.100 -0.001 0.000 0.981 63 R CB -0.498 29.799 30.300 -0.004 0.000 0.870 63 R HN -0.437 7.701 8.270 -0.004 0.129 0.451 64 E N -2.786 117.393 120.200 -0.035 0.000 2.511 64 E HA -0.163 nan 4.350 nan 0.000 0.196 64 E C -0.563 176.000 176.600 -0.062 0.000 1.066 64 E CA 0.672 57.046 56.400 -0.045 0.000 0.871 64 E CB 0.096 29.764 29.700 -0.054 0.000 0.863 64 E HN -0.485 7.674 8.360 -0.044 0.174 0.520 65 L N -0.314 120.860 121.223 -0.080 0.000 2.305 65 L HA 0.312 nan 4.340 nan 0.000 0.284 65 L C -0.822 176.088 176.870 0.067 0.000 1.013 65 L CA -1.595 53.179 54.840 -0.110 0.000 0.819 65 L CB 1.455 43.253 42.059 -0.435 0.000 1.227 65 L HN -0.821 7.299 8.230 -0.057 0.075 0.417 66 S N 2.591 118.351 115.700 0.099 0.000 2.549 66 S HA 0.042 nan 4.470 nan 0.000 0.279 66 S C 0.605 175.347 174.600 0.237 0.000 1.321 66 S CA 0.481 58.758 58.200 0.128 0.000 1.054 66 S CB 0.179 63.425 63.200 0.077 0.000 0.899 66 S HN 0.587 8.932 8.310 0.059 0.000 0.497 67 G N 2.405 111.299 108.800 0.156 0.000 2.258 67 G HA2 -0.255 nan 3.960 nan 0.000 0.233 67 G HA3 -0.255 nan 3.960 nan 0.000 0.233 67 G C 0.592 175.504 174.900 0.021 0.000 1.006 67 G CA 0.181 45.343 45.100 0.104 0.000 0.620 67 G HN -0.101 8.419 8.290 0.085 -0.179 0.511 68 W N 1.152 122.422 121.300 -0.050 0.000 3.405 68 W HA 0.015 nan 4.660 nan 0.000 0.300 68 W C 0.581 177.023 176.519 -0.129 0.000 1.286 68 W CA 0.242 57.557 57.345 -0.051 0.000 1.762 68 W CB -0.600 28.839 29.460 -0.035 0.000 1.087 68 W HN -0.743 7.649 8.180 0.488 0.081 0.703 69 Q N -0.662 119.043 119.800 -0.159 0.000 2.439 69 Q HA -0.299 nan 4.340 nan 0.000 0.211 69 Q C -0.328 175.390 176.000 -0.470 0.000 0.978 69 Q CA 2.200 57.778 55.803 -0.375 0.000 0.897 69 Q CB -1.592 26.790 28.738 -0.594 0.000 0.956 69 Q HN 0.396 8.506 8.270 -0.154 0.068 0.483 70 Y N -4.424 115.875 120.300 -0.000 0.000 2.682 70 Y HA 0.175 nan 4.550 nan 0.000 0.251 70 Y C -0.826 175.054 175.900 -0.035 0.000 1.172 70 Y CA -1.498 56.590 58.100 -0.020 0.000 1.186 70 Y CB 0.447 38.882 38.460 -0.041 0.000 1.216 70 Y HN -0.461 7.668 8.280 -0.169 0.050 0.540 71 V N 4.198 124.154 119.914 0.070 0.000 2.439 71 V HA 0.141 nan 4.120 nan 0.000 0.271 71 V C -1.975 174.163 176.094 0.073 0.000 1.040 71 V CA -2.059 60.268 62.300 0.045 0.000 1.002 71 V CB -0.388 31.485 31.823 0.083 0.000 1.000 71 V HN -0.529 7.634 8.190 0.052 0.058 0.477 72 P HA -0.025 nan 4.420 nan 0.000 0.262 72 P C -1.915 175.411 177.300 0.043 0.000 1.199 72 P CA 0.496 63.619 63.100 0.039 0.000 0.763 72 P CB 0.222 31.937 31.700 0.025 0.000 0.790 73 V N 0.688 120.619 119.914 0.028 0.000 2.789 73 V HA 0.699 nan 4.120 nan 0.000 0.311 73 V C -0.553 175.530 176.094 -0.020 0.000 1.073 73 V CA -1.966 60.346 62.300 0.020 0.000 0.921 73 V CB 3.183 35.023 31.823 0.028 0.000 1.009 73 V HN 0.015 8.216 8.190 0.018 0.000 0.426 74 T N 4.632 119.170 114.554 -0.027 0.000 2.889 74 T HA 0.471 nan 4.350 nan 0.000 0.315 74 T C -1.747 172.926 174.700 -0.045 0.000 1.291 74 T CA -0.348 61.713 62.100 -0.065 0.000 1.028 74 T CB 3.360 72.194 68.868 -0.057 0.000 1.235 74 T HN 0.112 8.347 8.240 -0.008 0.000 0.491 75 C N 3.914 123.175 119.300 -0.064 0.000 2.380 75 C HA 0.828 nan 4.460 nan 0.000 0.393 75 C C -0.898 174.101 174.990 0.014 0.000 1.284 75 C CA -1.807 57.211 59.018 0.000 0.000 2.033 75 C CB 1.886 29.668 27.740 0.071 0.000 2.165 75 C HN 0.321 8.470 8.230 -0.135 0.000 0.540 76 M N -3.289 116.337 119.600 0.043 0.000 2.949 76 M HA 0.380 nan 4.480 nan 0.000 0.270 76 M C -2.956 173.374 176.300 0.050 0.000 1.221 76 M CA -0.569 54.756 55.300 0.041 0.000 0.818 76 M CB 2.389 35.003 32.600 0.023 0.000 1.635 76 M HN 0.692 9.014 8.290 0.052 0.000 0.492 77 Q N -0.110 119.716 119.800 0.044 0.000 2.256 77 Q HA 0.299 nan 4.340 nan 0.000 0.257 77 Q C -1.194 174.821 176.000 0.025 0.000 0.936 77 Q CA -1.007 54.818 55.803 0.037 0.000 0.903 77 Q CB 2.454 31.218 28.738 0.045 0.000 1.263 77 Q HN -0.094 8.201 8.270 0.041 0.000 0.440 78 E N 7.259 127.469 120.200 0.017 0.000 2.398 78 E HA -0.075 nan 4.350 nan 0.000 0.263 78 E C -1.119 175.490 176.600 0.014 0.000 1.046 78 E CA -0.146 56.261 56.400 0.013 0.000 0.908 78 E CB 0.906 30.610 29.700 0.008 0.000 0.963 78 E HN -0.093 8.276 8.360 0.014 0.000 0.431 79 M N 1.244 120.852 119.600 0.014 0.000 2.233 79 M HA 0.092 nan 4.480 nan 0.000 0.350 79 M C -1.044 175.264 176.300 0.013 0.000 1.176 79 M CA -0.458 54.850 55.300 0.014 0.000 1.150 79 M CB 1.032 33.639 32.600 0.012 0.000 1.530 79 M HN -0.185 8.113 8.290 0.012 0.000 0.459 80 D N 2.122 122.531 120.400 0.014 0.000 2.365 80 D HA 0.070 nan 4.640 nan 0.000 0.237 80 D C -0.675 175.632 176.300 0.010 0.000 1.190 80 D CA -0.297 53.710 54.000 0.013 0.000 0.867 80 D CB 0.003 40.813 40.800 0.016 0.000 1.050 80 D HN 0.013 8.392 8.370 0.015 0.000 0.491 81 V N 5.470 125.390 119.914 0.009 0.000 2.630 81 V HA 0.171 nan 4.120 nan 0.000 0.305 81 V C -0.321 175.777 176.094 0.006 0.000 1.046 81 V CA -0.858 61.446 62.300 0.007 0.000 0.934 81 V CB 3.034 34.861 31.823 0.006 0.000 1.003 81 V HN -0.089 8.107 8.190 0.009 0.000 0.451 82 T N 3.220 117.777 114.554 0.005 0.000 2.779 82 T HA 0.058 nan 4.350 nan 0.000 0.296 82 T C 0.445 175.147 174.700 0.003 0.000 0.938 82 T CA 1.203 63.305 62.100 0.004 0.000 1.119 82 T CB -0.250 68.620 68.868 0.004 0.000 0.891 82 T HN 0.363 8.606 8.240 0.005 0.000 0.526 83 G N 6.859 115.661 108.800 0.003 0.000 2.284 83 G HA2 -0.221 nan 3.960 nan 0.000 0.230 83 G HA3 -0.221 nan 3.960 nan 0.000 0.230 83 G C -0.163 174.738 174.900 0.002 0.000 1.021 83 G CA -0.140 44.961 45.100 0.002 0.000 0.619 83 G HN 0.483 8.775 8.290 0.003 0.000 0.510 84 G N 0.269 109.071 108.800 0.004 0.000 2.484 84 G HA2 -0.137 nan 3.960 nan 0.000 0.235 84 G HA3 -0.137 nan 3.960 nan 0.000 0.235 84 G C -0.524 174.380 174.900 0.007 0.000 1.282 84 G CA -0.499 44.604 45.100 0.006 0.000 0.857 84 G HN -0.490 7.713 8.290 0.004 0.089 0.571 85 L N 0.904 122.133 121.223 0.010 0.000 2.499 85 L HA -0.079 nan 4.340 nan 0.000 0.273 85 L C -0.697 176.177 176.870 0.007 0.000 1.195 85 L CA 0.484 55.331 54.840 0.010 0.000 0.882 85 L CB 0.883 42.954 42.059 0.019 0.000 1.133 85 L HN 0.000 8.238 8.230 0.013 0.000 0.483 86 K N 3.672 124.073 120.400 0.002 0.000 2.102 86 K HA 0.041 nan 4.320 nan 0.000 0.244 86 K C -0.200 176.394 176.600 -0.009 0.000 1.021 86 K CA -1.233 55.052 56.287 -0.004 0.000 0.913 86 K CB 0.407 32.905 32.500 -0.003 0.000 1.062 86 K HN -0.086 8.166 8.250 0.003 0.000 0.485 87 K N -3.677 116.711 120.400 -0.020 0.000 3.012 87 K HA -0.482 nan 4.320 nan 0.000 0.259 87 K C -0.713 175.872 176.600 -0.026 0.000 0.989 87 K CA 0.679 56.947 56.287 -0.030 0.000 0.728 87 K CB -2.051 30.434 32.500 -0.025 0.000 1.260 87 K HN 0.065 8.749 8.250 -0.023 -0.447 0.480 88 C N -2.153 117.135 119.300 -0.021 0.000 2.329 88 C HA 0.626 nan 4.460 nan 0.000 0.329 88 C C -1.281 173.697 174.990 -0.020 0.000 1.275 88 C CA -1.318 57.693 59.018 -0.011 0.000 1.726 88 C CB 1.348 29.091 27.740 0.005 0.000 2.291 88 C HN -0.239 7.977 8.230 -0.025 0.000 0.514 89 I N 7.862 128.418 120.570 -0.024 0.000 2.389 89 I HA 0.465 nan 4.170 nan 0.000 0.288 89 I C -1.764 174.330 176.117 -0.038 0.000 0.999 89 I CA -0.752 60.531 61.300 -0.029 0.000 1.129 89 I CB 1.835 39.815 38.000 -0.034 0.000 1.288 89 I HN 0.348 8.545 8.210 -0.023 0.000 0.444 90 R N 5.696 126.176 120.500 -0.033 0.000 2.787 90 R HA 0.885 nan 4.340 nan 0.000 0.271 90 R C -2.200 174.070 176.300 -0.050 0.000 0.993 90 R CA -1.616 54.454 56.100 -0.050 0.000 0.993 90 R CB 3.489 33.774 30.300 -0.026 0.000 1.155 90 R HN 0.346 8.489 8.270 -0.021 0.114 0.486 91 V N 0.973 120.845 119.914 -0.070 0.000 3.007 91 V HA 0.805 nan 4.120 nan 0.000 0.311 91 V C -2.588 173.482 176.094 -0.039 0.000 1.120 91 V CA -2.344 59.928 62.300 -0.046 0.000 0.980 91 V CB 4.345 36.135 31.823 -0.056 0.000 1.033 91 V HN 0.402 8.531 8.190 -0.102 0.000 0.429 92 M N 7.815 127.409 119.600 -0.010 0.000 2.031 92 M HA 0.542 nan 4.480 nan 0.000 0.273 92 M C -2.524 173.793 176.300 0.028 0.000 0.904 92 M CA -0.928 54.373 55.300 0.003 0.000 0.963 92 M CB 2.604 35.205 32.600 0.002 0.000 1.707 92 M HN 0.465 8.754 8.290 -0.002 0.000 0.427 93 M N 7.254 126.882 119.600 0.046 0.000 2.113 93 M HA 0.487 nan 4.480 nan 0.000 0.352 93 M C -1.728 174.616 176.300 0.073 0.000 1.170 93 M CA -0.819 54.527 55.300 0.076 0.000 1.053 93 M CB 2.685 35.344 32.600 0.099 0.000 1.601 93 M HN 0.696 9.011 8.290 0.043 0.000 0.459 94 T N 8.563 123.155 114.554 0.063 0.000 2.781 94 T HA 0.571 nan 4.350 nan 0.000 0.305 94 T C -1.544 173.185 174.700 0.048 0.000 1.001 94 T CA -0.134 61.996 62.100 0.050 0.000 0.950 94 T CB -0.524 68.366 68.868 0.036 0.000 0.955 94 T HN 0.300 8.579 8.240 0.065 0.000 0.471 95 V N 1.527 121.471 119.914 0.050 0.000 2.815 95 V HA 0.860 nan 4.120 nan 0.000 0.314 95 V C -1.908 174.202 176.094 0.027 0.000 1.064 95 V CA -3.642 58.681 62.300 0.039 0.000 0.952 95 V CB 2.664 34.520 31.823 0.055 0.000 1.020 95 V HN 1.068 9.291 8.190 0.056 0.000 0.439 96 Q N 2.752 122.560 119.800 0.013 0.000 2.296 96 Q HA 0.173 nan 4.340 nan 0.000 0.263 96 Q C -1.340 174.669 176.000 0.016 0.000 1.026 96 Q CA 0.436 56.245 55.803 0.010 0.000 0.912 96 Q CB 0.755 29.491 28.738 -0.002 0.000 1.198 96 Q HN 0.207 8.479 8.270 0.005 0.000 0.407 97 T N 7.676 122.242 114.554 0.020 0.000 2.894 97 T HA 0.266 nan 4.350 nan 0.000 0.309 97 T C -1.357 173.354 174.700 0.019 0.000 1.208 97 T CA -0.899 61.215 62.100 0.023 0.000 1.016 97 T CB 1.853 70.740 68.868 0.031 0.000 1.192 97 T HN 0.077 8.328 8.240 0.019 0.000 0.491 98 D N 2.279 122.689 120.400 0.017 0.000 2.346 98 D HA 0.115 nan 4.640 nan 0.000 0.206 98 D C 0.744 177.053 176.300 0.015 0.000 1.001 98 D CA 1.012 55.020 54.000 0.013 0.000 0.871 98 D CB 0.411 41.217 40.800 0.010 0.000 0.943 98 D HN 0.238 8.620 8.370 0.019 0.000 0.518 99 V N 3.490 123.414 119.914 0.018 0.000 2.557 99 V HA -0.055 nan 4.120 nan 0.000 0.301 99 V C -1.533 174.569 176.094 0.013 0.000 1.026 99 V CA -1.688 60.621 62.300 0.016 0.000 1.137 99 V CB -0.785 31.049 31.823 0.018 0.000 0.917 99 V HN -0.620 7.533 8.190 0.022 0.050 0.484 100 P HA -0.063 nan 4.420 nan 0.000 0.267 100 P C 0.486 177.794 177.300 0.014 0.000 1.201 100 P CA -0.128 62.980 63.100 0.013 0.000 0.775 100 P CB 0.952 32.659 31.700 0.011 0.000 0.854 101 Q N 2.030 121.844 119.800 0.024 0.000 2.077 101 Q HA -0.366 nan 4.340 nan 0.000 0.206 101 Q C 1.561 177.582 176.000 0.035 0.000 0.989 101 Q CA 3.969 59.795 55.803 0.038 0.000 0.853 101 Q CB -0.173 28.592 28.738 0.045 0.000 0.907 101 Q HN 0.596 8.881 8.270 0.024 0.000 0.418 102 D N -4.196 116.219 120.400 0.026 0.000 2.336 102 D HA -0.069 nan 4.640 nan 0.000 0.229 102 D C 0.484 176.783 176.300 -0.002 0.000 1.061 102 D CA 1.350 55.364 54.000 0.023 0.000 0.875 102 D CB -1.290 39.525 40.800 0.024 0.000 0.904 102 D HN 0.247 8.631 8.370 0.023 0.000 0.525 103 Q N -3.056 116.733 119.800 -0.018 0.000 2.246 103 Q HA 0.065 nan 4.340 nan 0.000 0.222 103 Q C 0.045 176.003 176.000 -0.070 0.000 0.851 103 Q CA -0.358 55.427 55.803 -0.029 0.000 0.945 103 Q CB 1.859 30.592 28.738 -0.009 0.000 1.122 103 Q HN -0.388 7.679 8.270 -0.013 0.194 0.508 104 I N 1.224 121.718 120.570 -0.126 0.000 2.683 104 I HA -0.218 nan 4.170 nan 0.000 0.286 104 I C -0.253 175.638 176.117 -0.377 0.000 1.175 104 I CA 0.257 61.417 61.300 -0.233 0.000 1.429 104 I CB -0.404 37.439 38.000 -0.262 0.000 1.371 104 I HN -0.928 7.223 8.210 -0.098 0.000 0.569 105 R N 7.601 127.951 120.500 -0.251 0.000 2.204 105 R HA 0.126 nan 4.340 nan 0.000 0.341 105 R C -1.354 174.866 176.300 -0.134 0.000 1.035 105 R CA -1.232 54.763 56.100 -0.175 0.000 0.887 105 R CB 0.410 30.664 30.300 -0.075 0.000 1.114 105 R HN 0.087 8.599 8.270 -0.166 -0.342 0.473 106 H N 3.412 122.517 119.070 0.059 0.000 2.620 106 H HA 0.002 nan 4.556 nan 0.000 0.313 106 H C -0.496 174.861 175.328 0.049 0.000 1.075 106 H CA 0.054 56.138 56.048 0.060 0.000 1.397 106 H CB 0.771 30.638 29.762 0.176 0.000 1.446 106 H HN 0.171 8.427 8.280 -0.041 0.000 0.493 107 V N 5.969 125.876 119.914 -0.011 0.000 2.394 107 V HA 0.186 nan 4.120 nan 0.000 0.282 107 V C -1.492 174.452 176.094 -0.250 0.000 1.031 107 V CA -0.431 61.839 62.300 -0.050 0.000 0.881 107 V CB 1.327 33.109 31.823 -0.069 0.000 0.982 107 V HN -0.038 8.107 8.190 -0.075 0.000 0.451 108 Y N 5.339 125.650 120.300 0.017 0.000 2.376 108 Y HA 0.511 nan 4.550 nan 0.000 0.326 108 Y C -0.717 175.182 175.900 -0.001 0.000 0.970 108 Y CA -1.001 57.103 58.100 0.007 0.000 1.248 108 Y CB 0.936 39.401 38.460 0.008 0.000 1.117 108 Y HN 0.103 8.537 8.280 0.256 0.000 0.476 109 L N 2.592 123.847 121.223 0.054 0.000 2.376 109 L HA 0.258 nan 4.340 nan 0.000 0.267 109 L C 0.316 177.210 176.870 0.040 0.000 1.035 109 L CA -1.162 53.700 54.840 0.036 0.000 0.800 109 L CB 1.294 43.350 42.059 -0.006 0.000 1.290 109 L HN 0.801 9.030 8.230 -0.002 0.000 0.462 110 E N -2.229 117.985 120.200 0.025 0.000 3.374 110 E HA -0.521 nan 4.350 nan 0.000 0.375 110 E C 1.748 178.364 176.600 0.027 0.000 1.535 110 E CA 2.473 58.884 56.400 0.018 0.000 1.664 110 E CB -1.480 28.224 29.700 0.007 0.000 1.707 110 E HN 0.304 8.675 8.360 0.019 0.000 0.469 111 K N 0.698 121.112 120.400 0.024 0.000 2.486 111 K HA -0.111 nan 4.320 nan 0.000 0.194 111 K C 2.080 178.707 176.600 0.044 0.000 1.033 111 K CA 1.574 57.876 56.287 0.026 0.000 1.004 111 K CB -0.037 32.472 32.500 0.016 0.000 0.798 111 K HN -0.004 8.256 8.250 0.017 0.000 0.495 112 A N -0.419 122.445 122.820 0.073 0.000 2.167 112 A HA 0.039 nan 4.320 nan 0.000 0.214 112 A C 1.553 179.237 177.584 0.166 0.000 1.151 112 A CA 2.102 54.222 52.037 0.138 0.000 0.735 112 A CB -0.679 18.430 19.000 0.181 0.000 0.802 112 A HN -0.066 8.065 8.150 0.063 0.057 0.467 113 V N -4.816 115.164 119.914 0.110 0.000 2.982 113 V HA -0.278 nan 4.120 nan 0.000 0.265 113 V C 1.066 177.155 176.094 -0.009 0.000 1.122 113 V CA 2.973 65.313 62.300 0.066 0.000 1.143 113 V CB -1.123 30.727 31.823 0.045 0.000 0.726 113 V HN -0.437 7.772 8.190 0.089 0.034 0.507 114 V N -0.150 119.759 119.914 -0.009 0.000 3.573 114 V HA -0.019 nan 4.120 nan 0.000 0.270 114 V C 0.283 176.327 176.094 -0.084 0.000 1.221 114 V CA 1.018 63.294 62.300 -0.039 0.000 1.163 114 V CB 0.285 32.099 31.823 -0.017 0.000 0.847 114 V HN -0.530 7.631 8.190 0.017 0.039 0.468 115 L N 0.000 121.143 121.223 -0.133 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.692 54.840 -0.247 0.000 0.813 115 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 115 L HN 0.000 7.987 8.230 -0.104 0.181 0.502