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_C 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 0.000 176.306 176.300 0.011 0.000 1.140 2 M CA 0.000 55.306 55.300 0.009 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N 0.139 120.717 120.570 0.012 0.000 2.428 3 I HA 0.474 nan 4.170 nan 0.000 0.296 3 I C -0.877 175.253 176.117 0.023 0.000 0.985 3 I CA -0.102 61.207 61.300 0.015 0.000 1.260 3 I CB 1.055 39.062 38.000 0.012 0.000 1.389 3 I HN -0.062 8.154 8.210 0.012 0.000 0.484 4 R N 4.745 125.263 120.500 0.029 0.000 2.651 4 R HA 0.400 nan 4.340 nan 0.000 0.278 4 R C -1.369 174.965 176.300 0.056 0.000 1.010 4 R CA -2.115 54.010 56.100 0.042 0.000 0.896 4 R CB 4.278 34.600 30.300 0.036 0.000 1.211 4 R HN 0.863 9.150 8.270 0.028 0.000 0.456 5 G N 0.492 109.339 108.800 0.078 0.000 2.395 5 G HA2 0.628 nan 3.960 nan 0.000 0.283 5 G HA3 0.628 nan 3.960 nan 0.000 0.283 5 G C -1.663 173.334 174.900 0.162 0.000 1.178 5 G CA -1.114 44.043 45.100 0.095 0.000 0.837 5 G HN 0.262 8.600 8.290 0.080 0.000 0.518 6 I N 1.717 122.372 120.570 0.142 0.000 2.465 6 I HA 0.494 nan 4.170 nan 0.000 0.291 6 I C -1.252 174.974 176.117 0.182 0.000 1.014 6 I CA -0.789 60.622 61.300 0.185 0.000 1.093 6 I CB 2.645 40.678 38.000 0.054 0.000 1.267 6 I HN 0.833 8.999 8.210 0.102 0.105 0.431 7 R N 4.231 124.910 120.500 0.297 0.000 2.664 7 R HA 0.793 nan 4.340 nan 0.000 0.286 7 R C -1.132 175.111 176.300 -0.096 0.000 0.967 7 R CA -2.480 53.645 56.100 0.042 0.000 0.933 7 R CB 2.991 33.249 30.300 -0.070 0.000 1.146 7 R HN 0.444 9.155 8.270 0.736 0.000 0.468 8 G N -1.479 107.200 108.800 -0.202 0.000 2.672 8 G HA2 0.903 nan 3.960 nan 0.000 0.292 8 G HA3 0.903 nan 3.960 nan 0.000 0.292 8 G C -3.137 171.572 174.900 -0.317 0.000 1.375 8 G CA -0.769 44.137 45.100 -0.324 0.000 0.890 8 G HN -0.177 8.028 8.290 -0.142 0.000 0.476 9 A N -1.742 120.886 122.820 -0.320 0.000 2.566 9 A HA 0.908 nan 4.320 nan 0.000 0.297 9 A C -2.803 174.747 177.584 -0.057 0.000 1.059 9 A CA -0.250 51.709 52.037 -0.130 0.000 0.691 9 A CB 3.013 22.001 19.000 -0.019 0.000 1.282 9 A HN 0.108 8.032 8.150 -0.376 0.000 0.401 10 T N -0.082 114.459 114.554 -0.021 0.000 2.762 10 T HA 0.629 nan 4.350 nan 0.000 0.301 10 T C -2.476 172.225 174.700 0.002 0.000 1.299 10 T CA -1.409 60.687 62.100 -0.006 0.000 1.005 10 T CB 2.845 71.698 68.868 -0.025 0.000 1.377 10 T HN 0.239 8.468 8.240 -0.019 0.000 0.504 11 T N -2.864 111.691 114.554 0.002 0.000 2.906 11 T HA 0.768 nan 4.350 nan 0.000 0.295 11 T C -1.295 173.401 174.700 -0.007 0.000 1.075 11 T CA -2.254 59.846 62.100 -0.001 0.000 1.005 11 T CB 2.719 71.590 68.868 0.006 0.000 1.136 11 T HN -0.236 8.005 8.240 0.002 0.000 0.498 12 V N -4.752 115.155 119.914 -0.011 0.000 2.667 12 V HA 0.630 nan 4.120 nan 0.000 0.308 12 V C -0.588 175.500 176.094 -0.010 0.000 1.048 12 V CA -3.337 58.955 62.300 -0.012 0.000 0.928 12 V CB 2.655 34.468 31.823 -0.017 0.000 1.004 12 V HN 0.336 8.519 8.190 -0.012 0.000 0.444 13 E N 2.430 122.625 120.200 -0.008 0.000 2.299 13 E HA -0.017 nan 4.350 nan 0.000 0.193 13 E C -0.369 176.227 176.600 -0.007 0.000 0.998 13 E CA 1.191 57.588 56.400 -0.006 0.000 0.851 13 E CB 0.717 30.414 29.700 -0.005 0.000 0.795 13 E HN 0.103 8.745 8.360 -0.008 -0.286 0.492 14 R N -2.803 117.692 120.500 -0.009 0.000 2.626 14 R HA 0.203 nan 4.340 nan 0.000 0.274 14 R C -2.142 174.152 176.300 -0.011 0.000 1.031 14 R CA -1.135 54.961 56.100 -0.008 0.000 0.898 14 R CB 3.340 33.637 30.300 -0.006 0.000 1.222 14 R HN -0.741 7.645 8.270 -0.010 -0.122 0.455 15 D N 2.671 123.066 120.400 -0.010 0.000 2.508 15 D HA -0.054 nan 4.640 nan 0.000 0.224 15 D C -1.315 174.979 176.300 -0.010 0.000 1.171 15 D CA 0.652 54.643 54.000 -0.014 0.000 1.006 15 D CB -0.761 40.035 40.800 -0.008 0.000 1.073 15 D HN -0.012 8.356 8.370 -0.005 0.000 0.513 16 T N 4.053 118.598 114.554 -0.014 0.000 2.906 16 T HA 0.219 nan 4.350 nan 0.000 0.295 16 T C -0.058 174.633 174.700 -0.016 0.000 1.061 16 T CA -1.925 60.168 62.100 -0.012 0.000 1.000 16 T CB 2.015 70.877 68.868 -0.009 0.000 1.103 16 T HN -0.568 7.633 8.240 -0.016 0.029 0.486 17 E N 5.590 125.781 120.200 -0.016 0.000 2.049 17 E HA -0.386 nan 4.350 nan 0.000 0.198 17 E C 1.072 177.665 176.600 -0.011 0.000 1.007 17 E CA 4.734 61.125 56.400 -0.015 0.000 0.809 17 E CB 0.025 29.718 29.700 -0.012 0.000 0.749 17 E HN 0.547 8.899 8.360 -0.014 0.000 0.450 18 E N -1.468 118.726 120.200 -0.010 0.000 2.097 18 E HA -0.369 nan 4.350 nan 0.000 0.196 18 E C 2.180 178.773 176.600 -0.012 0.000 1.000 18 E CA 3.104 59.498 56.400 -0.010 0.000 0.804 18 E CB -0.160 29.535 29.700 -0.008 0.000 0.740 18 E HN -0.051 8.303 8.360 -0.010 0.000 0.454 19 E N -0.663 119.529 120.200 -0.013 0.000 2.076 19 E HA -0.193 nan 4.350 nan 0.000 0.190 19 E C 2.375 178.965 176.600 -0.016 0.000 0.979 19 E CA 2.466 58.857 56.400 -0.014 0.000 0.807 19 E CB 0.044 29.736 29.700 -0.013 0.000 0.761 19 E HN -0.773 7.462 8.360 -0.013 0.118 0.454 20 I N 0.515 121.074 120.570 -0.017 0.000 2.127 20 I HA -0.534 nan 4.170 nan 0.000 0.241 20 I C 2.256 178.365 176.117 -0.014 0.000 1.075 20 I CA 4.462 65.752 61.300 -0.018 0.000 1.334 20 I CB -0.086 37.902 38.000 -0.020 0.000 1.040 20 I HN 0.004 8.203 8.210 -0.017 0.000 0.405 21 L N -2.552 118.664 121.223 -0.011 0.000 2.093 21 L HA -0.433 nan 4.340 nan 0.000 0.208 21 L C 2.057 178.914 176.870 -0.022 0.000 1.085 21 L CA 3.102 57.934 54.840 -0.012 0.000 0.755 21 L CB -0.786 41.269 42.059 -0.007 0.000 0.904 21 L HN 0.153 8.377 8.230 -0.011 0.000 0.435 22 Q N -0.272 119.515 119.800 -0.021 0.000 2.079 22 Q HA -0.343 nan 4.340 nan 0.000 0.200 22 Q C 2.475 178.456 176.000 -0.031 0.000 0.974 22 Q CA 3.507 59.294 55.803 -0.026 0.000 0.840 22 Q CB -0.055 28.671 28.738 -0.020 0.000 0.898 22 Q HN -0.237 8.022 8.270 -0.018 0.000 0.430 23 K N -1.325 119.058 120.400 -0.028 0.000 2.103 23 K HA -0.159 nan 4.320 nan 0.000 0.204 23 K C 2.659 179.236 176.600 -0.040 0.000 1.052 23 K CA 2.130 58.399 56.287 -0.030 0.000 0.945 23 K CB -0.472 32.014 32.500 -0.023 0.000 0.722 23 K HN 0.098 8.334 8.250 -0.023 0.000 0.443 24 T N 3.244 117.775 114.554 -0.038 0.000 2.708 24 T HA -0.278 nan 4.350 nan 0.000 0.266 24 T C 1.599 176.255 174.700 -0.073 0.000 1.037 24 T CA 5.122 67.194 62.100 -0.048 0.000 1.146 24 T CB -0.629 68.220 68.868 -0.032 0.000 0.865 24 T HN 0.123 8.345 8.240 -0.031 0.000 0.435 25 K N 1.255 121.610 120.400 -0.075 0.000 2.032 25 K HA -0.481 nan 4.320 nan 0.000 0.209 25 K C 1.841 178.378 176.600 -0.105 0.000 1.048 25 K CA 3.601 59.826 56.287 -0.103 0.000 0.927 25 K CB -0.242 32.208 32.500 -0.084 0.000 0.712 25 K HN -0.385 7.830 8.250 -0.057 0.000 0.441 26 Q N -1.440 118.315 119.800 -0.076 0.000 2.112 26 Q HA -0.364 nan 4.340 nan 0.000 0.206 26 Q C 2.700 178.654 176.000 -0.078 0.000 0.987 26 Q CA 2.994 58.757 55.803 -0.068 0.000 0.858 26 Q CB -0.098 28.611 28.738 -0.048 0.000 0.905 26 Q HN -0.531 7.702 8.270 -0.062 0.000 0.420 27 L N 0.087 121.262 121.223 -0.080 0.000 2.027 27 L HA -0.252 nan 4.340 nan 0.000 0.206 27 L C 1.419 178.221 176.870 -0.113 0.000 1.074 27 L CA 3.032 57.820 54.840 -0.087 0.000 0.745 27 L CB -0.289 41.721 42.059 -0.082 0.000 0.898 27 L HN -0.433 7.744 8.230 -0.074 0.009 0.433 28 L N -2.141 118.994 121.223 -0.146 0.000 2.083 28 L HA -0.513 nan 4.340 nan 0.000 0.209 28 L C 2.321 179.046 176.870 -0.242 0.000 1.083 28 L CA 3.418 58.128 54.840 -0.217 0.000 0.752 28 L CB -0.639 41.244 42.059 -0.293 0.000 0.899 28 L HN -0.036 8.113 8.230 -0.135 0.000 0.433 29 E N -0.785 119.296 120.200 -0.197 0.000 2.072 29 E HA -0.394 nan 4.350 nan 0.000 0.191 29 E C 2.340 178.880 176.600 -0.100 0.000 0.985 29 E CA 3.363 59.667 56.400 -0.159 0.000 0.801 29 E CB -0.305 29.324 29.700 -0.119 0.000 0.750 29 E HN 0.114 8.359 8.360 -0.173 0.011 0.452 30 K N 0.038 120.388 120.400 -0.084 0.000 2.057 30 K HA -0.217 nan 4.320 nan 0.000 0.207 30 K C 2.248 178.814 176.600 -0.057 0.000 1.049 30 K CA 2.262 58.515 56.287 -0.057 0.000 0.931 30 K CB -0.585 31.885 32.500 -0.051 0.000 0.714 30 K HN -0.422 7.774 8.250 -0.092 0.000 0.440 31 I N -0.396 120.130 120.570 -0.073 0.000 2.208 31 I HA -0.509 nan 4.170 nan 0.000 0.245 31 I C 2.001 178.098 176.117 -0.033 0.000 1.097 31 I CA 4.222 65.486 61.300 -0.060 0.000 1.363 31 I CB 0.018 37.979 38.000 -0.066 0.000 1.051 31 I HN -0.330 7.826 8.210 -0.090 0.000 0.413 32 I N -0.791 119.758 120.570 -0.035 0.000 2.286 32 I HA -0.628 nan 4.170 nan 0.000 0.248 32 I C 2.086 178.241 176.117 0.064 0.000 1.115 32 I CA 4.126 65.447 61.300 0.035 0.000 1.392 32 I CB -0.255 37.737 38.000 -0.014 0.000 1.065 32 I HN -0.424 7.734 8.210 -0.087 0.000 0.418 33 E N -0.108 120.108 120.200 0.027 0.000 2.007 33 E HA -0.363 nan 4.350 nan 0.000 0.194 33 E C 3.030 179.630 176.600 0.001 0.000 0.999 33 E CA 3.218 59.648 56.400 0.050 0.000 0.811 33 E CB -0.300 29.410 29.700 0.016 0.000 0.762 33 E HN -0.289 8.066 8.360 -0.009 0.000 0.450 34 E N -2.001 118.169 120.200 -0.051 0.000 2.147 34 E HA -0.302 nan 4.350 nan 0.000 0.199 34 E C 2.195 178.676 176.600 -0.198 0.000 1.005 34 E CA 2.746 59.080 56.400 -0.110 0.000 0.810 34 E CB -0.338 29.313 29.700 -0.081 0.000 0.736 34 E HN -0.088 8.250 8.360 -0.036 0.000 0.460 35 N N -4.640 113.975 118.700 -0.142 0.000 2.171 35 N HA 0.152 nan 4.740 nan 0.000 0.212 35 N C -0.658 174.829 175.510 -0.038 0.000 1.184 35 N CA -0.312 52.657 53.050 -0.136 0.000 0.888 35 N CB 1.618 40.069 38.487 -0.060 0.000 1.038 35 N HN -0.351 7.963 8.380 -0.068 0.026 0.517 36 H N -2.699 116.390 119.070 0.031 0.000 2.770 36 H HA -0.384 nan 4.556 nan 0.000 0.309 36 H C -1.204 174.166 175.328 0.070 0.000 1.206 36 H CA 0.388 56.463 56.048 0.045 0.000 1.147 36 H CB -2.581 27.198 29.762 0.029 0.000 1.422 36 H HN -0.164 8.027 8.280 0.028 0.106 0.420 37 T N 1.269 115.948 114.554 0.207 0.000 2.779 37 T HA 0.003 nan 4.350 nan 0.000 0.296 37 T C -0.328 174.517 174.700 0.241 0.000 0.938 37 T CA 0.578 62.804 62.100 0.209 0.000 1.119 37 T CB 0.111 69.137 68.868 0.263 0.000 0.891 37 T HN -0.462 7.890 8.240 0.188 0.000 0.526 38 K N 6.132 126.600 120.400 0.113 0.000 2.205 38 K HA 0.391 nan 4.320 nan 0.000 0.279 38 K C 0.502 177.005 176.600 -0.161 0.000 1.027 38 K CA -2.970 53.339 56.287 0.036 0.000 0.932 38 K CB 0.039 32.539 32.500 0.001 0.000 1.032 38 K HN 0.183 8.480 8.250 0.079 0.000 0.466 39 P HA -0.263 nan 4.420 nan 0.000 0.217 39 P C 0.989 177.972 177.300 -0.529 0.000 1.151 39 P CA 2.583 65.065 63.100 -1.030 0.000 0.849 39 P CB -0.007 30.997 31.700 -1.160 0.000 0.787 40 E N -3.417 116.611 120.200 -0.286 0.000 2.478 40 E HA -0.154 nan 4.350 nan 0.000 0.198 40 E C 0.533 177.056 176.600 -0.129 0.000 1.046 40 E CA 1.680 57.977 56.400 -0.172 0.000 0.870 40 E CB -1.439 28.195 29.700 -0.110 0.000 0.818 40 E HN 0.443 8.631 8.360 -0.245 0.026 0.527 41 D N -0.155 120.171 120.400 -0.125 0.000 2.368 41 D HA 0.208 nan 4.640 nan 0.000 0.218 41 D C -1.747 174.515 176.300 -0.063 0.000 1.112 41 D CA 0.189 54.148 54.000 -0.069 0.000 0.834 41 D CB 0.943 41.724 40.800 -0.031 0.000 0.953 41 D HN -0.269 7.946 8.370 -0.163 0.058 0.505 42 V N 0.553 120.397 119.914 -0.116 0.000 2.383 42 V HA 0.185 nan 4.120 nan 0.000 0.275 42 V C 0.564 176.623 176.094 -0.059 0.000 1.036 42 V CA 0.354 62.604 62.300 -0.083 0.000 0.889 42 V CB 0.559 32.279 31.823 -0.170 0.000 0.985 42 V HN -0.549 7.448 8.190 -0.173 0.090 0.459 43 V N 8.385 128.287 119.914 -0.021 0.000 2.379 43 V HA -0.110 nan 4.120 nan 0.000 0.245 43 V C -0.203 175.888 176.094 -0.005 0.000 1.044 43 V CA 2.459 64.750 62.300 -0.014 0.000 1.036 43 V CB 0.461 32.284 31.823 -0.001 0.000 0.664 43 V HN 0.928 9.115 8.190 -0.005 0.000 0.453 44 Q N -8.131 111.676 119.800 0.013 0.000 3.011 44 Q HA 0.266 nan 4.340 nan 0.000 0.299 44 Q C -2.697 173.335 176.000 0.052 0.000 0.891 44 Q CA -0.482 55.337 55.803 0.027 0.000 0.792 44 Q CB 2.761 31.509 28.738 0.018 0.000 1.601 44 Q HN -0.789 7.493 8.270 0.021 0.000 0.462 45 M N 0.049 119.685 119.600 0.060 0.000 2.446 45 M HA 0.754 nan 4.480 nan 0.000 0.294 45 M C -2.517 173.810 176.300 0.044 0.000 1.158 45 M CA -0.661 54.681 55.300 0.070 0.000 0.899 45 M CB 4.507 37.175 32.600 0.113 0.000 1.687 45 M HN 0.382 8.702 8.290 0.051 0.000 0.455 46 L N 2.482 123.727 121.223 0.036 0.000 2.365 46 L HA 0.806 nan 4.340 nan 0.000 0.273 46 L C -1.967 174.918 176.870 0.024 0.000 1.000 46 L CA -1.038 53.817 54.840 0.025 0.000 0.819 46 L CB 2.778 44.849 42.059 0.020 0.000 1.284 46 L HN 0.676 8.930 8.230 0.040 0.000 0.418 47 L N 2.379 123.616 121.223 0.024 0.000 2.386 47 L HA 0.697 nan 4.340 nan 0.000 0.271 47 L C -2.106 174.783 176.870 0.032 0.000 0.993 47 L CA -0.791 54.064 54.840 0.025 0.000 0.819 47 L CB 3.612 45.690 42.059 0.031 0.000 1.294 47 L HN 0.128 8.372 8.230 0.023 0.000 0.414 48 S N 1.749 117.463 115.700 0.024 0.000 2.568 48 S HA 0.832 nan 4.470 nan 0.000 0.293 48 S C -1.882 172.728 174.600 0.016 0.000 1.089 48 S CA -1.956 56.260 58.200 0.026 0.000 0.945 48 S CB 3.266 66.477 63.200 0.019 0.000 1.077 48 S HN 0.773 9.092 8.310 0.014 0.000 0.485 49 A N 0.113 122.940 122.820 0.011 0.000 2.414 49 A HA 0.791 nan 4.320 nan 0.000 0.306 49 A C -1.143 176.423 177.584 -0.030 0.000 1.054 49 A CA -1.504 50.524 52.037 -0.015 0.000 0.724 49 A CB 2.899 21.882 19.000 -0.030 0.000 1.267 49 A HN 0.092 8.255 8.150 0.021 0.000 0.418 50 T N -0.573 113.959 114.554 -0.038 0.000 2.906 50 T HA 0.103 nan 4.350 nan 0.000 0.320 50 T C -0.375 174.274 174.700 -0.084 0.000 1.088 50 T CA -1.321 60.755 62.100 -0.041 0.000 1.120 50 T CB -1.217 67.632 68.868 -0.033 0.000 1.000 50 T HN 0.326 8.547 8.240 -0.032 0.000 0.550 51 P HA 0.077 nan 4.420 nan 0.000 0.244 51 P C -0.962 176.222 177.300 -0.193 0.000 1.211 51 P CA 1.131 64.174 63.100 -0.096 0.000 0.760 51 P CB -0.252 31.451 31.700 0.006 0.000 0.961 52 D N -4.360 115.931 120.400 -0.181 0.000 2.342 52 D HA -0.072 nan 4.640 nan 0.000 0.221 52 D C -0.770 175.367 176.300 -0.272 0.000 1.101 52 D CA -0.645 53.273 54.000 -0.137 0.000 0.837 52 D CB -0.923 39.854 40.800 -0.038 0.000 0.938 52 D HN 0.098 8.295 8.370 -0.138 0.090 0.508 53 L N -0.476 120.463 121.223 -0.474 0.000 2.333 53 L HA 0.256 nan 4.340 nan 0.000 0.280 53 L C -0.587 175.950 176.870 -0.555 0.000 1.004 53 L CA -0.619 54.007 54.840 -0.357 0.000 0.820 53 L CB 2.222 44.166 42.059 -0.191 0.000 1.247 53 L HN -0.651 7.209 8.230 -0.501 0.070 0.416 54 H N 2.930 121.955 119.070 -0.075 0.000 3.787 54 H HA 0.108 nan 4.556 nan 0.000 0.262 54 H C 0.193 175.435 175.328 -0.143 0.000 1.181 54 H CA 0.347 56.328 56.048 -0.112 0.000 1.159 54 H CB 0.972 30.686 29.762 -0.081 0.000 1.563 54 H HN 0.327 9.067 8.280 -0.066 -0.499 0.699 55 A N 1.845 124.650 122.820 -0.025 0.000 1.930 55 A HA -0.109 nan 4.320 nan 0.000 0.217 55 A C -0.653 176.868 177.584 -0.104 0.000 1.175 55 A CA 2.321 54.326 52.037 -0.052 0.000 0.627 55 A CB 0.915 19.895 19.000 -0.032 0.000 0.815 55 A HN -0.356 8.168 8.150 -0.021 -0.386 0.443 56 V N -3.694 116.137 119.914 -0.139 0.000 3.204 56 V HA 0.328 nan 4.120 nan 0.000 0.298 56 V C -1.590 174.405 176.094 -0.166 0.000 1.328 56 V CA -1.555 60.660 62.300 -0.142 0.000 1.035 56 V CB 3.229 35.032 31.823 -0.035 0.000 1.095 56 V HN -0.471 7.641 8.190 -0.131 0.000 0.442 57 F N 3.825 123.779 119.950 0.007 0.000 2.427 57 F HA 0.403 nan 4.527 nan 0.000 0.352 57 F C -0.878 174.920 175.800 -0.004 0.000 1.100 57 F CA -1.965 56.037 58.000 0.003 0.000 1.191 57 F CB 0.160 39.165 39.000 0.008 0.000 1.128 57 F HN 0.145 8.487 8.300 0.070 0.000 0.533 58 P HA -0.284 nan 4.420 nan 0.000 0.219 58 P C 0.127 177.472 177.300 0.074 0.000 1.146 58 P CA 2.200 65.348 63.100 0.081 0.000 0.808 58 P CB -0.117 31.615 31.700 0.053 0.000 0.779 59 A N -2.621 120.262 122.820 0.104 0.000 2.024 59 A HA -0.274 nan 4.320 nan 0.000 0.220 59 A C 1.874 179.492 177.584 0.058 0.000 1.164 59 A CA 2.780 54.854 52.037 0.062 0.000 0.643 59 A CB -0.865 18.147 19.000 0.021 0.000 0.806 59 A HN -0.095 8.114 8.150 0.154 0.033 0.451 60 K N -1.431 119.021 120.400 0.086 0.000 2.283 60 K HA -0.246 nan 4.320 nan 0.000 0.202 60 K C 1.877 178.496 176.600 0.031 0.000 1.048 60 K CA 2.305 58.630 56.287 0.063 0.000 0.948 60 K CB -0.111 32.440 32.500 0.085 0.000 0.742 60 K HN -0.221 7.966 8.250 0.130 0.140 0.458 61 A N -1.013 121.818 122.820 0.019 0.000 2.066 61 A HA -0.062 nan 4.320 nan 0.000 0.218 61 A C 2.304 179.871 177.584 -0.028 0.000 1.157 61 A CA 2.537 54.567 52.037 -0.012 0.000 0.670 61 A CB -0.435 18.549 19.000 -0.027 0.000 0.804 61 A HN -0.177 7.840 8.150 0.029 0.150 0.453 62 V N -0.999 118.912 119.914 -0.004 0.000 2.594 62 V HA -0.373 nan 4.120 nan 0.000 0.253 62 V C 2.387 178.510 176.094 0.049 0.000 1.069 62 V CA 3.656 65.965 62.300 0.016 0.000 1.082 62 V CB -0.793 31.084 31.823 0.090 0.000 0.680 62 V HN -0.221 7.831 8.190 0.015 0.146 0.469 63 R N -2.323 118.196 120.500 0.031 0.000 2.235 63 R HA -0.167 nan 4.340 nan 0.000 0.213 63 R C 1.268 177.573 176.300 0.008 0.000 1.059 63 R CA 1.993 58.106 56.100 0.022 0.000 0.997 63 R CB -0.259 30.044 30.300 0.004 0.000 0.884 63 R HN -0.595 7.667 8.270 0.023 0.023 0.462 64 E N -2.426 117.769 120.200 -0.009 0.000 2.274 64 E HA -0.211 nan 4.350 nan 0.000 0.194 64 E C 0.092 176.675 176.600 -0.027 0.000 0.996 64 E CA 0.942 57.330 56.400 -0.021 0.000 0.840 64 E CB 0.268 29.948 29.700 -0.034 0.000 0.772 64 E HN -0.520 7.664 8.360 -0.015 0.167 0.491 65 L N 0.938 122.136 121.223 -0.042 0.000 2.283 65 L HA 0.081 nan 4.340 nan 0.000 0.287 65 L C -0.425 176.504 176.870 0.098 0.000 1.073 65 L CA -0.867 53.934 54.840 -0.065 0.000 0.822 65 L CB 0.201 42.057 42.059 -0.339 0.000 1.186 65 L HN -0.809 7.245 8.230 -0.031 0.157 0.436 66 S N 5.412 121.161 115.700 0.081 0.000 2.714 66 S HA -0.322 nan 4.470 nan 0.000 0.318 66 S C 0.688 175.403 174.600 0.192 0.000 1.219 66 S CA 2.188 60.449 58.200 0.101 0.000 1.175 66 S CB -0.968 62.270 63.200 0.063 0.000 0.961 66 S HN 0.681 9.009 8.310 0.031 0.000 0.518 67 G N 2.736 111.626 108.800 0.150 0.000 2.201 67 G HA2 -0.228 nan 3.960 nan 0.000 0.212 67 G HA3 -0.228 nan 3.960 nan 0.000 0.212 67 G C -0.067 174.869 174.900 0.059 0.000 0.994 67 G CA -0.102 45.067 45.100 0.115 0.000 0.644 67 G HN 0.300 8.855 8.290 0.090 -0.212 0.508 68 W N 0.918 122.187 121.300 -0.050 0.000 3.278 68 W HA 0.225 nan 4.660 nan 0.000 0.308 68 W C 0.649 177.110 176.519 -0.096 0.000 1.253 68 W CA -0.020 57.299 57.345 -0.043 0.000 1.759 68 W CB 0.167 29.610 29.460 -0.029 0.000 1.093 68 W HN 0.078 8.340 8.180 0.398 0.157 0.648 69 Q N 0.009 119.765 119.800 -0.073 0.000 2.515 69 Q HA -0.335 nan 4.340 nan 0.000 0.215 69 Q C -0.262 175.489 176.000 -0.415 0.000 0.983 69 Q CA 2.404 58.045 55.803 -0.269 0.000 0.905 69 Q CB -1.496 26.989 28.738 -0.421 0.000 0.961 69 Q HN 0.415 8.600 8.270 -0.051 0.055 0.503 70 Y N -3.468 116.821 120.300 -0.017 0.000 2.481 70 Y HA 0.107 nan 4.550 nan 0.000 0.247 70 Y C -0.378 175.490 175.900 -0.053 0.000 1.151 70 Y CA -1.176 56.901 58.100 -0.037 0.000 1.238 70 Y CB 0.606 39.032 38.460 -0.057 0.000 1.179 70 Y HN -0.551 7.598 8.280 -0.117 0.060 0.524 71 V N 3.959 123.904 119.914 0.052 0.000 2.450 71 V HA 0.047 nan 4.120 nan 0.000 0.281 71 V C -1.851 174.276 176.094 0.056 0.000 1.019 71 V CA -1.737 60.574 62.300 0.017 0.000 1.062 71 V CB -0.910 30.934 31.823 0.036 0.000 0.979 71 V HN -0.454 7.753 8.190 0.029 0.000 0.477 72 P HA 0.045 nan 4.420 nan 0.000 0.266 72 P C -1.788 175.533 177.300 0.034 0.000 1.215 72 P CA 0.173 63.291 63.100 0.030 0.000 0.763 72 P CB 0.014 31.724 31.700 0.016 0.000 0.806 73 V N -4.474 115.454 119.914 0.023 0.000 2.841 73 V HA 0.678 nan 4.120 nan 0.000 0.310 73 V C -1.367 174.714 176.094 -0.022 0.000 1.090 73 V CA -2.149 60.162 62.300 0.019 0.000 0.930 73 V CB 3.372 35.218 31.823 0.039 0.000 1.014 73 V HN -0.121 8.076 8.190 0.011 0.000 0.425 74 T N 3.491 118.029 114.554 -0.026 0.000 2.853 74 T HA 0.432 nan 4.350 nan 0.000 0.311 74 T C -2.011 172.667 174.700 -0.037 0.000 1.307 74 T CA -0.361 61.699 62.100 -0.067 0.000 1.019 74 T CB 2.447 71.279 68.868 -0.060 0.000 1.264 74 T HN 0.228 8.466 8.240 -0.005 0.000 0.497 75 C N 3.192 122.462 119.300 -0.051 0.000 2.423 75 C HA 0.873 nan 4.460 nan 0.000 0.378 75 C C -1.066 173.948 174.990 0.040 0.000 1.244 75 C CA -1.822 57.211 59.018 0.025 0.000 1.978 75 C CB 2.270 30.081 27.740 0.118 0.000 2.252 75 C HN 0.307 8.464 8.230 -0.122 0.000 0.526 76 M N -2.881 116.758 119.600 0.064 0.000 2.732 76 M HA 0.373 nan 4.480 nan 0.000 0.272 76 M C -2.907 173.426 176.300 0.056 0.000 1.203 76 M CA -0.602 54.732 55.300 0.056 0.000 0.841 76 M CB 2.468 35.088 32.600 0.033 0.000 1.685 76 M HN 0.566 8.898 8.290 0.069 0.000 0.492 77 Q N -0.415 119.414 119.800 0.049 0.000 2.243 77 Q HA 0.168 nan 4.340 nan 0.000 0.252 77 Q C -0.920 175.094 176.000 0.024 0.000 0.909 77 Q CA -0.351 55.472 55.803 0.035 0.000 0.922 77 Q CB 1.527 30.289 28.738 0.040 0.000 1.215 77 Q HN 0.105 8.405 8.270 0.049 0.000 0.427 78 E N 5.955 126.163 120.200 0.014 0.000 2.343 78 E HA 0.035 nan 4.350 nan 0.000 0.269 78 E C -0.704 175.902 176.600 0.011 0.000 1.047 78 E CA -0.896 55.511 56.400 0.011 0.000 0.874 78 E CB 1.629 31.333 29.700 0.006 0.000 1.033 78 E HN -0.002 8.363 8.360 0.007 0.000 0.409 79 M N 1.299 120.906 119.600 0.012 0.000 2.248 79 M HA 0.011 nan 4.480 nan 0.000 0.337 79 M C -0.524 175.781 176.300 0.009 0.000 1.121 79 M CA 0.518 55.825 55.300 0.011 0.000 1.155 79 M CB 0.830 33.436 32.600 0.011 0.000 1.514 79 M HN -0.205 8.092 8.290 0.012 0.000 0.452 80 D N 2.237 122.643 120.400 0.010 0.000 2.393 80 D HA 0.034 nan 4.640 nan 0.000 0.232 80 D C -0.793 175.511 176.300 0.008 0.000 1.192 80 D CA -0.359 53.647 54.000 0.009 0.000 0.882 80 D CB 0.210 41.017 40.800 0.012 0.000 1.038 80 D HN 0.054 8.431 8.370 0.012 0.000 0.499 81 V N 5.193 125.110 119.914 0.006 0.000 2.513 81 V HA 0.173 nan 4.120 nan 0.000 0.299 81 V C 0.120 176.217 176.094 0.004 0.000 1.035 81 V CA -0.957 61.346 62.300 0.005 0.000 0.889 81 V CB 3.322 35.148 31.823 0.005 0.000 0.988 81 V HN 0.098 8.292 8.190 0.005 0.000 0.440 82 T N 7.923 122.479 114.554 0.004 0.000 2.871 82 T HA -0.087 nan 4.350 nan 0.000 0.296 82 T C 0.879 175.580 174.700 0.002 0.000 0.998 82 T CA 2.124 64.226 62.100 0.003 0.000 1.162 82 T CB -0.256 68.613 68.868 0.003 0.000 0.947 82 T HN 0.567 8.809 8.240 0.004 0.000 0.536 83 G N 6.497 115.298 108.800 0.002 0.000 2.184 83 G HA2 -0.295 nan 3.960 nan 0.000 0.264 83 G HA3 -0.295 nan 3.960 nan 0.000 0.264 83 G C 0.120 175.020 174.900 0.001 0.000 0.975 83 G CA -0.288 44.813 45.100 0.000 0.000 0.642 83 G HN 0.501 8.793 8.290 0.002 0.000 0.536 84 G N -0.395 108.407 108.800 0.002 0.000 2.594 84 G HA2 -0.077 nan 3.960 nan 0.000 0.243 84 G HA3 -0.077 nan 3.960 nan 0.000 0.243 84 G C -1.123 173.780 174.900 0.004 0.000 1.229 84 G CA -0.758 44.344 45.100 0.004 0.000 0.843 84 G HN -0.212 7.923 8.290 0.003 0.156 0.578 85 L N 0.198 121.426 121.223 0.008 0.000 2.418 85 L HA 0.000 nan 4.340 nan 0.000 0.274 85 L C -0.677 176.195 176.870 0.004 0.000 1.135 85 L CA 0.329 55.174 54.840 0.009 0.000 0.870 85 L CB 0.838 42.908 42.059 0.018 0.000 1.154 85 L HN -0.012 8.224 8.230 0.010 0.000 0.462 86 K N 4.444 124.845 120.400 0.001 0.000 2.202 86 K HA 0.009 nan 4.320 nan 0.000 0.264 86 K C -0.150 176.445 176.600 -0.009 0.000 1.010 86 K CA -1.462 54.822 56.287 -0.005 0.000 0.940 86 K CB 0.218 32.715 32.500 -0.004 0.000 0.983 86 K HN 0.084 8.335 8.250 0.002 0.000 0.475 87 K N -3.002 117.386 120.400 -0.020 0.000 3.278 87 K HA -0.485 nan 4.320 nan 0.000 0.270 87 K C -1.062 175.526 176.600 -0.019 0.000 0.955 87 K CA 0.630 56.901 56.287 -0.027 0.000 0.723 87 K CB -2.246 30.242 32.500 -0.021 0.000 1.382 87 K HN 0.084 8.672 8.250 -0.024 -0.353 0.461 88 C N -2.188 117.102 119.300 -0.016 0.000 2.351 88 C HA 0.741 nan 4.460 nan 0.000 0.326 88 C C -1.351 173.633 174.990 -0.011 0.000 1.272 88 C CA -1.868 57.147 59.018 -0.006 0.000 1.650 88 C CB 1.802 29.547 27.740 0.007 0.000 2.257 88 C HN -0.294 7.924 8.230 -0.021 0.000 0.505 89 I N 7.846 128.409 120.570 -0.011 0.000 2.389 89 I HA 0.575 nan 4.170 nan 0.000 0.288 89 I C -1.886 174.221 176.117 -0.016 0.000 0.999 89 I CA -0.694 60.599 61.300 -0.012 0.000 1.129 89 I CB 2.027 40.017 38.000 -0.015 0.000 1.288 89 I HN 0.545 8.750 8.210 -0.009 0.000 0.444 90 R N 5.676 126.169 120.500 -0.012 0.000 2.832 90 R HA 0.887 nan 4.340 nan 0.000 0.271 90 R C -2.306 173.982 176.300 -0.021 0.000 0.996 90 R CA -1.816 54.270 56.100 -0.023 0.000 0.977 90 R CB 3.713 34.009 30.300 -0.007 0.000 1.168 90 R HN 0.433 8.701 8.270 -0.004 0.000 0.482 91 V N 0.484 120.378 119.914 -0.035 0.000 2.841 91 V HA 0.790 nan 4.120 nan 0.000 0.310 91 V C -2.530 173.559 176.094 -0.008 0.000 1.090 91 V CA -2.222 60.068 62.300 -0.017 0.000 0.930 91 V CB 4.075 35.882 31.823 -0.027 0.000 1.014 91 V HN 0.236 8.391 8.190 -0.059 0.000 0.425 92 M N 8.833 128.441 119.600 0.014 0.000 2.053 92 M HA 0.620 nan 4.480 nan 0.000 0.297 92 M C -2.569 173.758 176.300 0.045 0.000 0.921 92 M CA -1.022 54.294 55.300 0.028 0.000 0.918 92 M CB 3.059 35.673 32.600 0.023 0.000 1.499 92 M HN 0.671 8.973 8.290 0.019 0.000 0.422 93 M N 7.841 127.478 119.600 0.061 0.000 2.205 93 M HA 0.622 nan 4.480 nan 0.000 0.344 93 M C -2.099 174.245 176.300 0.073 0.000 1.085 93 M CA -1.307 54.042 55.300 0.083 0.000 1.001 93 M CB 3.522 36.189 32.600 0.112 0.000 1.626 93 M HN 0.929 9.257 8.290 0.064 0.000 0.442 94 T N 8.731 123.322 114.554 0.061 0.000 2.767 94 T HA 0.652 nan 4.350 nan 0.000 0.288 94 T C -1.481 173.243 174.700 0.040 0.000 0.963 94 T CA -0.163 61.965 62.100 0.046 0.000 1.019 94 T CB -0.143 68.745 68.868 0.033 0.000 0.923 94 T HN 0.454 8.730 8.240 0.061 0.000 0.468 95 V N 0.338 120.273 119.914 0.036 0.000 3.078 95 V HA 0.878 nan 4.120 nan 0.000 0.311 95 V C -2.333 173.771 176.094 0.017 0.000 1.138 95 V CA -2.799 59.517 62.300 0.026 0.000 1.007 95 V CB 3.606 35.453 31.823 0.039 0.000 1.045 95 V HN 0.932 9.145 8.190 0.039 0.000 0.432 96 Q N 1.918 121.722 119.800 0.007 0.000 2.296 96 Q HA 0.538 nan 4.340 nan 0.000 0.257 96 Q C -1.180 174.826 176.000 0.010 0.000 0.942 96 Q CA -0.369 55.437 55.803 0.005 0.000 0.939 96 Q CB 1.576 30.311 28.738 -0.003 0.000 1.198 96 Q HN 0.479 8.750 8.270 0.001 0.000 0.429 97 T N 7.174 121.735 114.554 0.012 0.000 2.840 97 T HA 0.345 nan 4.350 nan 0.000 0.317 97 T C -2.255 172.452 174.700 0.012 0.000 1.401 97 T CA -0.543 61.566 62.100 0.015 0.000 1.028 97 T CB 2.187 71.064 68.868 0.015 0.000 1.317 97 T HN 0.490 8.737 8.240 0.012 0.000 0.495 98 D N 2.325 122.732 120.400 0.013 0.000 2.360 98 D HA 0.081 nan 4.640 nan 0.000 0.210 98 D C -0.354 175.952 176.300 0.009 0.000 1.047 98 D CA 0.459 54.466 54.000 0.011 0.000 0.854 98 D CB 0.523 41.331 40.800 0.013 0.000 0.936 98 D HN 0.166 8.546 8.370 0.016 0.000 0.514 99 V N 2.736 122.654 119.914 0.006 0.000 2.572 99 V HA 0.140 nan 4.120 nan 0.000 0.291 99 V C -1.621 174.474 176.094 0.001 0.000 1.039 99 V CA -2.432 59.868 62.300 -0.001 0.000 1.055 99 V CB -0.032 31.782 31.823 -0.015 0.000 0.969 99 V HN -0.618 7.515 8.190 0.006 0.061 0.482 100 P HA 0.002 nan 4.420 nan 0.000 0.268 100 P C 0.426 177.734 177.300 0.012 0.000 1.208 100 P CA -0.167 62.938 63.100 0.009 0.000 0.777 100 P CB 1.093 32.798 31.700 0.009 0.000 0.875 101 Q N 1.950 121.765 119.800 0.026 0.000 2.112 101 Q HA -0.361 nan 4.340 nan 0.000 0.206 101 Q C 2.044 178.079 176.000 0.058 0.000 0.987 101 Q CA 4.208 60.039 55.803 0.047 0.000 0.858 101 Q CB -0.308 28.460 28.738 0.051 0.000 0.905 101 Q HN 0.590 8.874 8.270 0.024 0.000 0.420 102 D N -5.349 115.076 120.400 0.041 0.000 2.310 102 D HA -0.195 nan 4.640 nan 0.000 0.212 102 D C 1.122 177.437 176.300 0.025 0.000 0.965 102 D CA 2.109 56.134 54.000 0.042 0.000 0.879 102 D CB -0.846 39.971 40.800 0.029 0.000 0.921 102 D HN 0.125 8.498 8.370 0.032 0.015 0.510 103 Q N -2.435 117.366 119.800 0.002 0.000 2.247 103 Q HA 0.066 nan 4.340 nan 0.000 0.211 103 Q C -0.092 175.867 176.000 -0.067 0.000 0.861 103 Q CA -0.848 54.941 55.803 -0.023 0.000 0.949 103 Q CB 1.424 30.150 28.738 -0.020 0.000 1.115 103 Q HN -0.257 7.856 8.270 0.003 0.159 0.507 104 I N 0.631 121.140 120.570 -0.101 0.000 2.710 104 I HA -0.158 nan 4.170 nan 0.000 0.286 104 I C -0.674 175.239 176.117 -0.340 0.000 1.181 104 I CA 0.676 61.840 61.300 -0.227 0.000 1.430 104 I CB -0.164 37.679 38.000 -0.261 0.000 1.367 104 I HN -0.778 7.400 8.210 -0.054 0.000 0.577 105 R N 6.764 127.085 120.500 -0.298 0.000 2.215 105 R HA 0.183 nan 4.340 nan 0.000 0.337 105 R C -1.341 174.820 176.300 -0.232 0.000 1.010 105 R CA -1.116 54.861 56.100 -0.205 0.000 0.871 105 R CB 0.826 31.058 30.300 -0.113 0.000 1.134 105 R HN 0.167 8.616 8.270 -0.250 -0.329 0.477 106 H N 2.983 122.074 119.070 0.035 0.000 2.511 106 H HA 0.253 nan 4.556 nan 0.000 0.346 106 H C -0.783 174.528 175.328 -0.029 0.000 1.128 106 H CA 0.328 56.377 56.048 0.002 0.000 1.342 106 H CB 1.301 31.122 29.762 0.098 0.000 1.470 106 H HN 0.204 8.495 8.280 0.019 0.000 0.546 107 V N 3.863 123.696 119.914 -0.135 0.000 2.487 107 V HA 0.277 nan 4.120 nan 0.000 0.298 107 V C -1.805 174.054 176.094 -0.391 0.000 1.028 107 V CA -0.479 61.739 62.300 -0.137 0.000 0.860 107 V CB 2.133 33.898 31.823 -0.097 0.000 0.991 107 V HN 0.442 8.494 8.190 -0.231 0.000 0.427 108 Y N 4.788 125.100 120.300 0.021 0.000 2.326 108 Y HA 0.605 nan 4.550 nan 0.000 0.329 108 Y C -0.957 174.944 175.900 0.003 0.000 0.973 108 Y CA -1.051 57.056 58.100 0.011 0.000 1.162 108 Y CB 1.498 39.964 38.460 0.011 0.000 1.147 108 Y HN 0.066 8.463 8.280 0.197 0.000 0.456 109 L N 2.294 123.560 121.223 0.073 0.000 2.256 109 L HA 0.492 nan 4.340 nan 0.000 0.261 109 L C -0.200 176.695 176.870 0.042 0.000 1.022 109 L CA -1.009 53.857 54.840 0.043 0.000 0.828 109 L CB 3.531 45.592 42.059 0.003 0.000 1.374 109 L HN 0.542 8.796 8.230 0.040 0.000 0.436 110 E N -2.285 117.930 120.200 0.026 0.000 3.374 110 E HA -0.406 nan 4.350 nan 0.000 0.319 110 E C 1.682 178.300 176.600 0.029 0.000 1.492 110 E CA 2.102 58.514 56.400 0.020 0.000 1.899 110 E CB -1.027 28.679 29.700 0.011 0.000 1.894 110 E HN 0.231 8.604 8.360 0.022 0.000 0.484 111 K N -0.425 119.990 120.400 0.025 0.000 2.432 111 K HA -0.080 nan 4.320 nan 0.000 0.196 111 K C 1.802 178.426 176.600 0.040 0.000 1.038 111 K CA 0.988 57.290 56.287 0.025 0.000 0.986 111 K CB -0.226 32.283 32.500 0.015 0.000 0.782 111 K HN 0.194 8.456 8.250 0.019 0.000 0.485 112 A N -0.505 122.353 122.820 0.064 0.000 2.248 112 A HA -0.026 nan 4.320 nan 0.000 0.210 112 A C 1.498 179.171 177.584 0.147 0.000 1.174 112 A CA 1.767 53.873 52.037 0.115 0.000 0.750 112 A CB -0.913 18.177 19.000 0.150 0.000 0.780 112 A HN -0.453 7.671 8.150 0.057 0.060 0.478 113 V N -7.020 112.953 119.914 0.098 0.000 2.794 113 V HA -0.230 nan 4.120 nan 0.000 0.260 113 V C 1.180 177.261 176.094 -0.023 0.000 1.103 113 V CA 2.430 64.768 62.300 0.062 0.000 1.125 113 V CB -0.961 30.886 31.823 0.039 0.000 0.702 113 V HN -0.696 7.477 8.190 0.077 0.063 0.494 114 V N 2.078 121.979 119.914 -0.023 0.000 3.095 114 V HA 0.155 nan 4.120 nan 0.000 0.388 114 V C -0.824 175.214 176.094 -0.094 0.000 1.286 114 V CA 0.211 62.477 62.300 -0.057 0.000 1.406 114 V CB -1.230 30.577 31.823 -0.026 0.000 1.363 114 V HN -0.457 7.679 8.190 0.010 0.060 0.532 115 L N 0.000 121.104 121.223 -0.199 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.678 54.840 -0.270 0.000 0.813 115 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 115 L HN 0.000 7.995 8.230 -0.271 0.072 0.502