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 2r4i_1_D DATA FIRST_RESID 6 DATA SEQUENCE VILDCEKKLL TAIQNNDVES LEVLLHDDLL FIIPSGETVT KETDIAAYSS DATA SEQUENCE GKIALRAVVP SDYIIRIIHD TVVVSVNIEI KGEYXEHTLD NTFRYLRVWK DATA SEQUENCE LFDGNWKVIA GSCTAIG 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.808 176.094 -0.476 0.000 1.182 6 V CA 0.000 62.154 62.300 -0.243 0.000 1.235 6 V CB 0.000 31.677 31.823 -0.244 0.000 1.184 7 I N 0.281 120.482 120.570 -0.614 0.000 4.035 7 I HA 0.295 4.466 4.170 0.000 0.000 0.321 7 I C 1.707 177.426 176.117 -0.664 0.000 1.289 7 I CA 1.123 61.905 61.300 -0.862 0.000 1.236 7 I CB 0.293 37.700 38.000 -0.987 0.000 1.076 7 I HN 0.231 nan 8.210 nan 0.000 0.418 8 L N 0.163 121.089 121.223 -0.496 0.000 2.131 8 L HA -0.204 4.136 4.340 0.000 0.000 0.210 8 L C 1.833 178.511 176.870 -0.320 0.000 1.092 8 L CA 1.164 55.734 54.840 -0.450 0.000 0.759 8 L CB -0.708 41.108 42.059 -0.404 0.000 0.903 8 L HN 0.211 nan 8.230 nan 0.000 0.435 9 D N -0.574 119.667 120.400 -0.265 0.000 2.144 9 D HA -0.148 4.492 4.640 0.000 0.000 0.200 9 D C 2.273 178.470 176.300 -0.173 0.000 0.978 9 D CA 1.207 55.106 54.000 -0.169 0.000 0.833 9 D CB -0.243 40.491 40.800 -0.110 0.000 0.961 9 D HN 0.363 nan 8.370 nan 0.000 0.470 10 C N 1.097 120.220 119.300 -0.295 0.000 2.446 10 C HA -0.050 4.410 4.460 0.000 0.000 0.277 10 C C 2.561 177.408 174.990 -0.239 0.000 1.275 10 C CA 0.225 59.049 59.018 -0.323 0.000 1.727 10 C CB -0.487 26.878 27.740 -0.625 0.000 2.010 10 C HN 0.348 nan 8.230 nan 0.000 0.486 11 E N 0.914 120.914 120.200 -0.334 0.000 2.049 11 E HA -0.223 4.127 4.350 0.000 0.000 0.198 11 E C 2.404 179.041 176.600 0.062 0.000 1.007 11 E CA 1.524 57.934 56.400 0.017 0.000 0.809 11 E CB -0.461 29.212 29.700 -0.046 0.000 0.749 11 E HN 0.570 nan 8.360 nan 0.000 0.450 12 K N 1.050 121.436 120.400 -0.022 0.000 2.063 12 K HA -0.165 4.155 4.320 0.000 0.000 0.208 12 K C 2.092 178.703 176.600 0.018 0.000 1.048 12 K CA 1.582 57.872 56.287 0.005 0.000 0.928 12 K CB -0.206 32.278 32.500 -0.027 0.000 0.713 12 K HN 0.174 nan 8.250 nan 0.000 0.442 13 K N -0.141 120.269 120.400 0.016 0.000 2.057 13 K HA -0.098 4.223 4.320 0.000 0.000 0.207 13 K C 2.198 178.830 176.600 0.053 0.000 1.049 13 K CA 1.616 57.923 56.287 0.033 0.000 0.931 13 K CB -0.365 32.161 32.500 0.044 0.000 0.714 13 K HN 0.171 nan 8.250 nan 0.000 0.440 14 L N 1.479 122.769 121.223 0.112 0.000 2.027 14 L HA -0.137 4.203 4.340 0.000 0.000 0.206 14 L C 1.887 178.761 176.870 0.007 0.000 1.074 14 L CA 1.528 56.428 54.840 0.101 0.000 0.745 14 L CB -0.340 41.863 42.059 0.240 0.000 0.898 14 L HN 0.122 nan 8.230 nan 0.000 0.433 15 L N -1.260 119.977 121.223 0.023 0.000 2.083 15 L HA -0.193 4.147 4.340 0.000 0.000 0.209 15 L C 2.332 179.191 176.870 -0.019 0.000 1.083 15 L CA 1.658 56.489 54.840 -0.015 0.000 0.752 15 L CB -1.228 40.837 42.059 0.010 0.000 0.899 15 L HN 0.294 nan 8.230 nan 0.000 0.433 16 T N 0.110 114.662 114.554 -0.005 0.000 2.746 16 T HA -0.141 4.209 4.350 0.000 0.000 0.267 16 T C 2.078 176.762 174.700 -0.027 0.000 1.039 16 T CA 1.300 63.395 62.100 -0.007 0.000 1.142 16 T CB -0.208 68.661 68.868 0.001 0.000 0.866 16 T HN 0.442 nan 8.240 nan 0.000 0.444 17 A N 1.712 124.505 122.820 -0.045 0.000 1.908 17 A HA -0.080 4.240 4.320 0.000 0.000 0.218 17 A C 2.242 179.727 177.584 -0.165 0.000 1.181 17 A CA 1.217 53.202 52.037 -0.088 0.000 0.627 17 A CB -0.694 18.252 19.000 -0.091 0.000 0.818 17 A HN 0.389 nan 8.150 nan 0.000 0.445 18 I N -0.232 120.216 120.570 -0.203 0.000 2.179 18 I HA -0.247 3.923 4.170 0.000 0.000 0.242 18 I C 2.624 178.716 176.117 -0.043 0.000 1.088 18 I CA 1.925 63.064 61.300 -0.269 0.000 1.357 18 I CB -1.446 36.441 38.000 -0.189 0.000 1.051 18 I HN 0.565 nan 8.210 nan 0.000 0.409 19 Q N 0.908 120.704 119.800 -0.007 0.000 2.226 19 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 19 Q C 1.098 177.123 176.000 0.042 0.000 0.975 19 Q CA 1.612 57.439 55.803 0.040 0.000 0.866 19 Q CB 0.009 28.764 28.738 0.028 0.000 0.915 19 Q HN 0.570 nan 8.270 nan 0.000 0.440 20 N N 0.094 118.803 118.700 0.014 0.000 2.203 20 N HA 0.078 4.818 4.740 0.000 0.000 0.207 20 N C -0.889 174.636 175.510 0.024 0.000 1.130 20 N CA -0.071 52.990 53.050 0.018 0.000 0.861 20 N CB 0.696 39.185 38.487 0.004 0.000 1.005 20 N HN 0.133 nan 8.380 nan 0.000 0.507 21 N N 1.446 120.168 118.700 0.037 0.000 2.716 21 N HA -0.202 4.538 4.740 0.000 0.000 0.250 21 N C -1.034 174.479 175.510 0.006 0.000 1.033 21 N CA 0.925 54.018 53.050 0.072 0.000 0.727 21 N CB -1.088 37.479 38.487 0.133 0.000 0.950 21 N HN 0.430 nan 8.380 nan 0.000 0.541 22 D N 0.731 121.100 120.400 -0.051 0.000 2.508 22 D HA 0.190 4.830 4.640 0.000 0.000 0.224 22 D C 1.545 177.814 176.300 -0.052 0.000 1.171 22 D CA -0.269 53.708 54.000 -0.038 0.000 1.006 22 D CB 0.144 40.922 40.800 -0.035 0.000 1.073 22 D HN 0.173 nan 8.370 nan 0.000 0.513 23 V N 1.206 121.107 119.914 -0.021 0.000 2.626 23 V HA -0.156 3.964 4.120 0.000 0.000 0.252 23 V C 1.854 177.942 176.094 -0.010 0.000 1.067 23 V CA 1.252 63.544 62.300 -0.013 0.000 1.081 23 V CB -0.647 31.189 31.823 0.023 0.000 0.686 23 V HN 0.253 nan 8.190 nan 0.000 0.468 24 E N 0.637 120.834 120.200 -0.005 0.000 2.072 24 E HA -0.133 4.217 4.350 0.000 0.000 0.191 24 E C 2.528 179.128 176.600 0.000 0.000 0.985 24 E CA 1.506 57.906 56.400 -0.000 0.000 0.801 24 E CB -0.716 28.985 29.700 0.002 0.000 0.750 24 E HN 0.888 nan 8.360 nan 0.000 0.452 25 S N 0.390 116.086 115.700 -0.006 0.000 2.368 25 S HA 0.020 4.490 4.470 0.000 0.000 0.224 25 S C 2.037 176.637 174.600 0.001 0.000 1.029 25 S CA 0.827 59.028 58.200 0.003 0.000 0.988 25 S CB -0.300 62.899 63.200 -0.002 0.000 0.838 25 S HN 0.278 nan 8.310 nan 0.000 0.462 26 L N 1.363 122.566 121.223 -0.033 0.000 2.079 26 L HA -0.156 4.184 4.340 0.000 0.000 0.210 26 L C 2.670 179.534 176.870 -0.010 0.000 1.081 26 L CA 1.378 56.190 54.840 -0.047 0.000 0.752 26 L CB -0.569 41.426 42.059 -0.106 0.000 0.896 26 L HN 0.295 nan 8.230 nan 0.000 0.433 27 E N 0.283 120.483 120.200 -0.001 0.000 2.160 27 E HA -0.172 4.178 4.350 0.000 0.000 0.195 27 E C 1.889 178.501 176.600 0.019 0.000 0.991 27 E CA 1.491 57.896 56.400 0.008 0.000 0.810 27 E CB -0.091 29.613 29.700 0.007 0.000 0.742 27 E HN 0.272 nan 8.360 nan 0.000 0.466 28 V N 0.083 120.017 119.914 0.033 0.000 2.426 28 V HA -0.073 4.047 4.120 0.000 0.000 0.242 28 V C 2.377 178.533 176.094 0.103 0.000 1.036 28 V CA 1.221 63.555 62.300 0.057 0.000 1.044 28 V CB -0.364 31.492 31.823 0.055 0.000 0.688 28 V HN 0.240 nan 8.190 nan 0.000 0.462 29 L N -0.300 120.991 121.223 0.113 0.000 2.217 29 L HA 0.028 4.368 4.340 0.000 0.000 0.211 29 L C 0.713 177.652 176.870 0.115 0.000 1.107 29 L CA 0.918 55.871 54.840 0.187 0.000 0.783 29 L CB -0.182 41.989 42.059 0.186 0.000 0.919 29 L HN 0.222 nan 8.230 nan 0.000 0.442 30 L N -0.282 120.969 121.223 0.046 0.000 2.275 30 L HA 0.254 4.594 4.340 0.000 0.000 0.288 30 L C 0.236 177.151 176.870 0.075 0.000 1.046 30 L CA -0.607 54.244 54.840 0.018 0.000 0.805 30 L CB 0.908 42.959 42.059 -0.015 0.000 1.193 30 L HN 0.054 nan 8.230 nan 0.000 0.426 31 H N 3.243 122.320 119.070 0.012 0.000 2.848 31 H HA -0.028 4.528 4.556 0.000 0.000 0.341 31 H C 0.234 175.564 175.328 0.003 0.000 1.060 31 H CA 0.118 56.179 56.048 0.021 0.000 1.444 31 H CB 1.315 31.064 29.762 -0.022 0.000 1.446 31 H HN 0.657 nan 8.280 nan 0.000 0.583 32 D N 2.482 122.832 120.400 -0.084 0.000 2.158 32 D HA -0.156 4.484 4.640 0.000 0.000 0.197 32 D C 0.451 176.842 176.300 0.152 0.000 0.995 32 D CA 1.395 55.411 54.000 0.026 0.000 0.846 32 D CB 0.149 40.916 40.800 -0.056 0.000 0.941 32 D HN 0.603 nan 8.370 nan 0.000 0.456 33 D N 0.335 120.952 120.400 0.361 0.000 2.491 33 D HA 0.087 4.727 4.640 0.000 0.000 0.228 33 D C 0.530 176.870 176.300 0.066 0.000 1.183 33 D CA -0.253 53.844 54.000 0.162 0.000 0.827 33 D CB -0.112 40.750 40.800 0.104 0.000 0.989 33 D HN 0.231 nan 8.370 nan 0.000 0.494 34 L N -1.245 120.036 121.223 0.096 0.000 2.464 34 L HA 0.345 4.686 4.340 0.000 0.000 0.264 34 L C -0.502 176.401 176.870 0.055 0.000 1.199 34 L CA -0.108 54.760 54.840 0.047 0.000 0.818 34 L CB 0.506 42.606 42.059 0.069 0.000 1.102 34 L HN -0.195 nan 8.230 nan 0.000 0.473 35 L N 2.794 124.048 121.223 0.052 0.000 2.385 35 L HA 0.544 4.884 4.340 0.000 0.000 0.273 35 L C -1.069 175.870 176.870 0.115 0.000 0.990 35 L CA -0.222 54.657 54.840 0.066 0.000 0.821 35 L CB 1.796 43.864 42.059 0.014 0.000 1.279 35 L HN 0.637 nan 8.230 nan 0.000 0.412 36 F N 4.163 124.108 119.950 -0.008 0.000 2.529 36 F HA 0.599 5.126 4.527 0.000 0.000 0.320 36 F C -0.597 175.196 175.800 -0.011 0.000 1.118 36 F CA -0.719 57.277 58.000 -0.007 0.000 0.915 36 F CB 1.563 40.571 39.000 0.013 0.000 1.161 36 F HN 0.129 nan 8.300 nan 0.000 0.445 37 I N 7.274 127.598 120.570 -0.410 0.000 2.336 37 I HA 0.359 4.530 4.170 0.000 0.000 0.292 37 I C 0.147 176.162 176.117 -0.170 0.000 0.991 37 I CA -0.630 60.545 61.300 -0.209 0.000 1.227 37 I CB 0.954 38.817 38.000 -0.228 0.000 1.366 37 I HN 0.538 nan 8.210 nan 0.000 0.466 38 I N 4.651 125.231 120.570 0.016 0.000 2.924 38 I HA 0.499 4.669 4.170 0.000 0.000 0.316 38 I C -1.810 174.292 176.117 -0.025 0.000 1.014 38 I CA -2.147 59.174 61.300 0.036 0.000 1.106 38 I CB 0.961 39.022 38.000 0.103 0.000 1.311 38 I HN 0.177 nan 8.210 nan 0.000 0.502 39 P HA -0.191 nan 4.420 nan 0.000 0.217 39 P C 1.480 178.773 177.300 -0.011 0.000 1.148 39 P CA 1.885 64.975 63.100 -0.015 0.000 0.834 39 P CB -0.058 31.657 31.700 0.026 0.000 0.783 40 S N -2.245 113.455 115.700 -0.000 0.000 2.515 40 S HA 0.120 4.590 4.470 0.000 0.000 0.231 40 S C 1.778 176.377 174.600 -0.002 0.000 0.987 40 S CA 0.827 59.029 58.200 0.003 0.000 0.936 40 S CB -1.218 61.995 63.200 0.021 0.000 0.766 40 S HN 0.315 nan 8.310 nan 0.000 0.528 41 G N 0.833 109.627 108.800 -0.010 0.000 2.176 41 G HA2 -0.284 3.676 3.960 0.000 0.000 0.232 41 G HA3 -0.284 3.676 3.960 0.000 0.000 0.232 41 G C -0.157 174.740 174.900 -0.006 0.000 0.986 41 G CA 0.143 45.233 45.100 -0.017 0.000 0.643 41 G HN 0.733 nan 8.290 nan 0.000 0.522 42 E N 1.131 121.338 120.200 0.012 0.000 2.392 42 E HA 0.417 4.767 4.350 0.000 0.000 0.264 42 E C -0.241 176.379 176.600 0.032 0.000 1.024 42 E CA 0.341 56.756 56.400 0.026 0.000 0.903 42 E CB 0.310 30.037 29.700 0.044 0.000 0.963 42 E HN 0.131 nan 8.360 nan 0.000 0.432 43 T N 3.897 118.469 114.554 0.031 0.000 2.743 43 T HA 0.319 4.669 4.350 0.000 0.000 0.292 43 T C -0.606 174.133 174.700 0.065 0.000 0.972 43 T CA -0.627 61.496 62.100 0.038 0.000 0.967 43 T CB 1.011 69.889 68.868 0.017 0.000 0.926 43 T HN 0.219 nan 8.240 nan 0.000 0.459 44 V N 4.389 124.369 119.914 0.111 0.000 2.483 44 V HA 0.561 4.681 4.120 0.000 0.000 0.295 44 V C 0.846 177.008 176.094 0.114 0.000 1.035 44 V CA -0.877 61.494 62.300 0.119 0.000 0.896 44 V CB 1.808 33.728 31.823 0.162 0.000 0.986 44 V HN 1.068 nan 8.190 nan 0.000 0.447 45 T N 0.893 115.495 114.554 0.079 0.000 2.912 45 T HA 0.341 4.691 4.350 0.000 0.000 0.280 45 T C 1.025 175.764 174.700 0.065 0.000 0.989 45 T CA -0.526 61.616 62.100 0.069 0.000 0.995 45 T CB 1.474 70.372 68.868 0.049 0.000 1.077 45 T HN 0.619 nan 8.240 nan 0.000 0.531 46 K N 0.263 120.698 120.400 0.059 0.000 2.063 46 K HA -0.220 4.100 4.320 0.000 0.000 0.208 46 K C 2.152 178.778 176.600 0.044 0.000 1.048 46 K CA 1.897 58.213 56.287 0.048 0.000 0.928 46 K CB -0.222 32.305 32.500 0.045 0.000 0.713 46 K HN 0.829 nan 8.250 nan 0.000 0.442 47 E N -0.466 119.757 120.200 0.039 0.000 2.058 47 E HA -0.174 4.176 4.350 0.000 0.000 0.194 47 E C 1.615 178.234 176.600 0.032 0.000 0.997 47 E CA 1.878 58.297 56.400 0.032 0.000 0.801 47 E CB 0.016 29.731 29.700 0.026 0.000 0.746 47 E HN 0.344 nan 8.360 nan 0.000 0.450 48 T N 0.469 115.044 114.554 0.034 0.000 2.777 48 T HA -0.160 4.190 4.350 0.000 0.000 0.266 48 T C 1.397 176.116 174.700 0.032 0.000 1.040 48 T CA 1.443 63.560 62.100 0.028 0.000 1.141 48 T CB -0.345 68.543 68.868 0.032 0.000 0.868 48 T HN 0.242 nan 8.240 nan 0.000 0.444 49 D N 0.842 121.276 120.400 0.056 0.000 2.097 49 D HA -0.008 4.632 4.640 0.000 0.000 0.197 49 D C 1.998 178.397 176.300 0.164 0.000 0.984 49 D CA 0.801 54.856 54.000 0.091 0.000 0.826 49 D CB -0.269 40.581 40.800 0.084 0.000 0.973 49 D HN 0.323 nan 8.370 nan 0.000 0.460 50 I N 0.347 120.993 120.570 0.127 0.000 2.252 50 I HA -0.225 3.946 4.170 0.000 0.000 0.245 50 I C 2.406 178.582 176.117 0.100 0.000 1.102 50 I CA 0.933 62.315 61.300 0.137 0.000 1.385 50 I CB -0.318 37.723 38.000 0.069 0.000 1.064 50 I HN 0.028 nan 8.210 nan 0.000 0.414 51 A N 0.886 123.733 122.820 0.045 0.000 1.940 51 A HA -0.200 4.120 4.320 0.000 0.000 0.219 51 A C 2.552 180.115 177.584 -0.034 0.000 1.176 51 A CA 1.919 53.960 52.037 0.008 0.000 0.631 51 A CB -0.737 18.262 19.000 -0.003 0.000 0.814 51 A HN 0.445 nan 8.150 nan 0.000 0.446 52 A N -1.313 121.460 122.820 -0.079 0.000 1.877 52 A HA -0.093 4.227 4.320 0.000 0.000 0.216 52 A C 2.066 179.475 177.584 -0.290 0.000 1.186 52 A CA 1.588 53.487 52.037 -0.230 0.000 0.620 52 A CB -0.840 17.959 19.000 -0.334 0.000 0.822 52 A HN 0.584 nan 8.150 nan 0.000 0.443 53 Y N 0.675 120.935 120.300 -0.066 0.000 2.352 53 Y HA -0.104 4.447 4.550 0.000 0.000 0.292 53 Y C 2.744 178.616 175.900 -0.046 0.000 1.136 53 Y CA 1.457 59.525 58.100 -0.053 0.000 1.227 53 Y CB -0.164 38.277 38.460 -0.031 0.000 0.991 53 Y HN 0.263 nan 8.280 nan 0.000 0.545 54 S N -0.989 114.753 115.700 0.071 0.000 2.527 54 S HA -0.098 4.372 4.470 0.000 0.000 0.222 54 S C 2.028 176.620 174.600 -0.012 0.000 0.985 54 S CA 0.791 59.010 58.200 0.030 0.000 0.921 54 S CB -0.349 62.867 63.200 0.026 0.000 0.772 54 S HN 0.572 nan 8.310 nan 0.000 0.529 55 S N 1.078 116.748 115.700 -0.051 0.000 2.515 55 S HA 0.207 4.677 4.470 0.000 0.000 0.231 55 S C 1.665 176.224 174.600 -0.068 0.000 0.987 55 S CA 0.726 58.884 58.200 -0.069 0.000 0.936 55 S CB -0.509 62.625 63.200 -0.110 0.000 0.766 55 S HN 0.724 nan 8.310 nan 0.000 0.528 56 G N 1.422 110.184 108.800 -0.062 0.000 2.148 56 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 56 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 56 G C 0.541 175.391 174.900 -0.082 0.000 0.981 56 G CA 0.544 45.611 45.100 -0.055 0.000 0.670 56 G HN 0.584 nan 8.290 nan 0.000 0.528 57 K N -0.664 119.655 120.400 -0.136 0.000 2.374 57 K HA 0.424 4.744 4.320 0.000 0.000 0.202 57 K C 0.511 176.969 176.600 -0.236 0.000 1.040 57 K CA 0.042 56.224 56.287 -0.176 0.000 1.085 57 K CB 0.864 33.239 32.500 -0.209 0.000 0.873 57 K HN 0.445 nan 8.250 nan 0.000 0.539 58 I N 1.238 121.676 120.570 -0.220 0.000 2.418 58 I HA 0.313 4.483 4.170 0.000 0.000 0.287 58 I C -0.836 175.264 176.117 -0.029 0.000 1.008 58 I CA -0.807 60.372 61.300 -0.201 0.000 1.104 58 I CB 2.005 39.787 38.000 -0.364 0.000 1.264 58 I HN -0.123 nan 8.210 nan 0.000 0.438 59 A N 8.119 130.954 122.820 0.025 0.000 2.815 59 A HA 0.593 4.913 4.320 0.000 0.000 0.318 59 A C -0.786 176.855 177.584 0.095 0.000 1.186 59 A CA -0.385 51.687 52.037 0.058 0.000 0.754 59 A CB 0.341 19.361 19.000 0.034 0.000 1.151 59 A HN 0.653 nan 8.150 nan 0.000 0.452 60 L N 2.484 123.784 121.223 0.127 0.000 2.281 60 L HA 0.368 4.708 4.340 0.000 0.000 0.285 60 L C 1.438 178.364 176.870 0.093 0.000 1.074 60 L CA -0.452 54.468 54.840 0.132 0.000 0.817 60 L CB 1.120 43.279 42.059 0.165 0.000 1.168 60 L HN 0.750 nan 8.230 nan 0.000 0.434 61 R N 2.497 123.046 120.500 0.081 0.000 2.161 61 R HA 0.248 4.589 4.340 0.000 0.000 0.213 61 R C 0.253 176.586 176.300 0.056 0.000 1.055 61 R CA 0.459 56.596 56.100 0.061 0.000 0.996 61 R CB 0.328 30.660 30.300 0.053 0.000 0.901 61 R HN 0.696 nan 8.270 nan 0.000 0.456 62 A N 0.491 123.350 122.820 0.065 0.000 2.488 62 A HA 0.542 4.862 4.320 0.000 0.000 0.298 62 A C -1.137 176.486 177.584 0.064 0.000 1.044 62 A CA -0.515 51.556 52.037 0.056 0.000 0.693 62 A CB 2.194 21.225 19.000 0.052 0.000 1.272 62 A HN -0.044 nan 8.150 nan 0.000 0.402 63 V N 2.914 122.858 119.914 0.049 0.000 2.443 63 V HA 0.350 4.471 4.120 0.000 0.000 0.272 63 V C -0.791 175.320 176.094 0.028 0.000 1.002 63 V CA -0.407 61.916 62.300 0.038 0.000 0.840 63 V CB 1.139 32.973 31.823 0.017 0.000 1.042 63 V HN 0.692 nan 8.190 nan 0.000 0.446 64 V N 7.093 127.028 119.914 0.035 0.000 2.378 64 V HA 0.525 4.645 4.120 0.000 0.000 0.288 64 V C -2.135 173.966 176.094 0.013 0.000 1.016 64 V CA -1.596 60.722 62.300 0.030 0.000 0.840 64 V CB 2.281 34.124 31.823 0.033 0.000 0.994 64 V HN 0.605 nan 8.190 nan 0.000 0.431 65 P HA 0.585 nan 4.420 nan 0.000 0.285 65 P C -0.856 176.407 177.300 -0.062 0.000 1.269 65 P CA -0.402 62.655 63.100 -0.071 0.000 0.844 65 P CB 1.975 33.652 31.700 -0.037 0.000 1.094 66 S N -0.890 114.720 115.700 -0.149 0.000 2.565 66 S HA 0.428 4.899 4.470 0.000 0.000 0.269 66 S C -0.656 173.862 174.600 -0.138 0.000 1.153 66 S CA -0.551 57.601 58.200 -0.080 0.000 0.835 66 S CB 0.868 64.052 63.200 -0.027 0.000 1.122 66 S HN 0.486 nan 8.310 nan 0.000 0.462 67 D N -0.302 120.072 120.400 -0.044 0.000 2.746 67 D HA -0.179 4.461 4.640 0.000 0.000 0.236 67 D C -1.018 175.267 176.300 -0.025 0.000 1.129 67 D CA 0.721 54.710 54.000 -0.020 0.000 0.691 67 D CB -1.813 38.971 40.800 -0.026 0.000 1.077 67 D HN 0.591 nan 8.370 nan 0.000 0.432 68 Y N 0.251 120.562 120.300 0.019 0.000 2.717 68 Y HA 0.162 4.712 4.550 0.000 0.000 0.330 68 Y C 1.150 177.056 175.900 0.011 0.000 1.217 68 Y CA 0.209 58.320 58.100 0.017 0.000 1.506 68 Y CB 0.460 38.919 38.460 -0.001 0.000 1.268 68 Y HN 0.072 nan 8.280 nan 0.000 0.561 69 I N 6.279 126.962 120.570 0.188 0.000 2.447 69 I HA 0.386 4.556 4.170 0.000 0.000 0.287 69 I C -0.436 175.752 176.117 0.118 0.000 1.023 69 I CA -0.831 60.536 61.300 0.112 0.000 1.083 69 I CB 1.351 39.392 38.000 0.067 0.000 1.245 69 I HN 0.498 nan 8.210 nan 0.000 0.434 70 I N 5.993 126.606 120.570 0.071 0.000 2.647 70 I HA 0.501 4.671 4.170 0.000 0.000 0.295 70 I C -0.352 175.773 176.117 0.015 0.000 1.078 70 I CA -0.788 60.536 61.300 0.039 0.000 1.048 70 I CB 2.332 40.323 38.000 -0.014 0.000 1.239 70 I HN 0.328 nan 8.210 nan 0.000 0.421 71 R N 6.038 126.546 120.500 0.014 0.000 2.575 71 R HA 0.623 4.963 4.340 0.000 0.000 0.293 71 R C -1.209 175.090 176.300 -0.002 0.000 0.983 71 R CA -0.713 55.389 56.100 0.004 0.000 0.887 71 R CB 2.251 32.558 30.300 0.012 0.000 1.184 71 R HN 0.558 nan 8.270 nan 0.000 0.445 72 I N 4.563 125.127 120.570 -0.010 0.000 2.339 72 I HA 0.432 4.602 4.170 0.000 0.000 0.290 72 I C 0.135 176.249 176.117 -0.004 0.000 0.994 72 I CA -0.536 60.767 61.300 0.005 0.000 1.191 72 I CB 1.190 39.193 38.000 0.004 0.000 1.343 72 I HN 0.390 nan 8.210 nan 0.000 0.458 73 I N 6.242 126.820 120.570 0.013 0.000 2.521 73 I HA 0.339 4.509 4.170 0.000 0.000 0.277 73 I C 0.231 176.350 176.117 0.003 0.000 1.054 73 I CA -0.277 60.971 61.300 -0.087 0.000 1.117 73 I CB 0.308 38.269 38.000 -0.066 0.000 1.217 73 I HN 0.802 nan 8.210 nan 0.000 0.469 74 H N 2.701 121.828 119.070 0.095 0.000 1.452 74 H HA -0.287 4.269 4.556 0.000 0.000 0.090 74 H C 0.648 176.065 175.328 0.148 0.000 0.629 74 H CA 1.539 57.647 56.048 0.099 0.000 1.901 74 H CB -0.562 29.246 29.762 0.078 0.000 2.257 74 H HN 0.813 nan 8.280 nan 0.000 0.961 75 D N 2.066 122.648 120.400 0.303 0.000 2.336 75 D HA 0.112 4.752 4.640 0.000 0.000 0.228 75 D C -0.275 176.256 176.300 0.385 0.000 1.120 75 D CA 0.675 54.825 54.000 0.250 0.000 0.839 75 D CB 0.150 41.030 40.800 0.132 0.000 0.932 75 D HN 0.309 nan 8.370 nan 0.000 0.509 76 T N -0.421 114.366 114.554 0.389 0.000 2.876 76 T HA 0.513 4.863 4.350 0.000 0.000 0.289 76 T C -0.637 174.230 174.700 0.279 0.000 1.014 76 T CA -0.678 61.652 62.100 0.384 0.000 0.986 76 T CB 2.541 71.550 68.868 0.234 0.000 1.021 76 T HN -0.141 nan 8.240 nan 0.000 0.458 77 V N 2.955 123.008 119.914 0.231 0.000 2.444 77 V HA 0.475 4.595 4.120 0.000 0.000 0.294 77 V C -0.272 175.921 176.094 0.165 0.000 1.022 77 V CA -0.823 61.509 62.300 0.053 0.000 0.850 77 V CB 1.767 33.431 31.823 -0.264 0.000 0.992 77 V HN 0.732 nan 8.190 nan 0.000 0.426 78 V N 5.650 125.632 119.914 0.113 0.000 2.407 78 V HA 0.543 4.663 4.120 0.000 0.000 0.278 78 V C -0.145 176.029 176.094 0.133 0.000 1.037 78 V CA -0.427 61.950 62.300 0.128 0.000 0.900 78 V CB 1.736 33.607 31.823 0.080 0.000 0.983 78 V HN 0.616 nan 8.190 nan 0.000 0.459 79 V N 3.784 123.813 119.914 0.192 0.000 2.588 79 V HA 0.570 4.690 4.120 0.000 0.000 0.304 79 V C -0.161 176.051 176.094 0.197 0.000 1.042 79 V CA -0.321 62.116 62.300 0.227 0.000 0.877 79 V CB 2.159 34.197 31.823 0.359 0.000 0.996 79 V HN 0.859 nan 8.190 nan 0.000 0.425 80 S N 3.795 119.592 115.700 0.162 0.000 2.519 80 S HA 0.868 5.338 4.470 0.000 0.000 0.309 80 S C -1.236 173.405 174.600 0.068 0.000 1.100 80 S CA -0.446 57.820 58.200 0.110 0.000 1.059 80 S CB 1.578 64.820 63.200 0.070 0.000 1.008 80 S HN 0.859 nan 8.310 nan 0.000 0.478 81 V N 4.723 124.650 119.914 0.023 0.000 3.077 81 V HA 0.514 4.634 4.120 0.000 0.000 0.299 81 V C -1.614 174.449 176.094 -0.052 0.000 1.276 81 V CA -0.959 61.247 62.300 -0.157 0.000 0.993 81 V CB 2.394 33.904 31.823 -0.522 0.000 1.076 81 V HN 0.962 nan 8.190 nan 0.000 0.434 82 N N 5.257 123.903 118.700 -0.090 0.000 2.488 82 N HA 0.479 5.219 4.740 0.000 0.000 0.274 82 N C -0.878 174.637 175.510 0.008 0.000 1.111 82 N CA -0.124 52.927 53.050 0.001 0.000 0.974 82 N CB 1.172 39.647 38.487 -0.020 0.000 1.089 82 N HN 0.495 nan 8.380 nan 0.000 0.465 83 I N 1.164 121.823 120.570 0.148 0.000 2.439 83 I HA 0.193 4.363 4.170 0.000 0.000 0.285 83 I C 0.380 176.624 176.117 0.212 0.000 1.021 83 I CA -0.493 60.888 61.300 0.135 0.000 1.091 83 I CB 1.657 39.708 38.000 0.086 0.000 1.242 83 I HN 0.411 nan 8.210 nan 0.000 0.439 84 E N 7.187 127.461 120.200 0.124 0.000 2.167 84 E HA 0.511 4.861 4.350 0.000 0.000 0.284 84 E C -1.140 175.549 176.600 0.149 0.000 1.016 84 E CA -0.405 56.069 56.400 0.122 0.000 0.817 84 E CB 1.144 30.880 29.700 0.060 0.000 1.080 84 E HN 0.477 nan 8.360 nan 0.000 0.397 85 I N 4.731 125.431 120.570 0.217 0.000 2.406 85 I HA 0.329 4.500 4.170 0.000 0.000 0.290 85 I C -0.382 175.836 176.117 0.168 0.000 0.999 85 I CA -0.780 60.641 61.300 0.202 0.000 1.124 85 I CB 1.707 39.863 38.000 0.260 0.000 1.289 85 I HN 0.328 nan 8.210 nan 0.000 0.441 86 K N 4.659 125.134 120.400 0.125 0.000 2.463 86 K HA 0.798 5.118 4.320 0.000 0.000 0.255 86 K C -0.237 176.429 176.600 0.109 0.000 0.942 86 K CA -0.552 55.799 56.287 0.106 0.000 0.814 86 K CB 2.564 35.110 32.500 0.076 0.000 1.122 86 K HN 0.907 nan 8.250 nan 0.000 0.425 87 G N 1.616 110.487 108.800 0.117 0.000 2.368 87 G HA2 0.002 3.962 3.960 0.000 0.000 0.269 87 G HA3 0.002 3.962 3.960 0.000 0.000 0.269 87 G C -1.713 173.267 174.900 0.132 0.000 1.291 87 G CA -0.746 44.422 45.100 0.114 0.000 0.903 87 G HN 0.332 nan 8.290 nan 0.000 0.483 88 E N -0.144 120.129 120.200 0.123 0.000 2.151 88 E HA 0.646 4.996 4.350 0.000 0.000 0.275 88 E C -1.437 175.253 176.600 0.150 0.000 0.936 88 E CA -0.389 56.080 56.400 0.115 0.000 0.777 88 E CB 2.285 32.015 29.700 0.050 0.000 1.108 88 E HN 0.525 nan 8.360 nan 0.000 0.401 92 H N -0.310 118.807 119.070 0.080 0.000 2.524 92 H HA 0.668 5.224 4.556 0.000 0.000 0.353 92 H C -0.371 175.022 175.328 0.108 0.000 1.136 92 H CA -0.617 55.489 56.048 0.098 0.000 1.193 92 H CB 2.287 32.129 29.762 0.133 0.000 1.558 92 H HN 0.061 nan 8.280 nan 0.000 0.515 93 T N 3.985 118.665 114.554 0.209 0.000 2.771 93 T HA 0.327 4.678 4.350 0.000 0.000 0.291 93 T C -0.068 174.726 174.700 0.157 0.000 0.954 93 T CA -0.558 61.631 62.100 0.149 0.000 1.045 93 T CB 0.165 69.092 68.868 0.099 0.000 0.917 93 T HN 0.224 nan 8.240 nan 0.000 0.484 94 L N 3.204 124.524 121.223 0.160 0.000 2.329 94 L HA 0.599 4.939 4.340 0.000 0.000 0.279 94 L C -0.122 176.821 176.870 0.121 0.000 1.014 94 L CA -0.682 54.256 54.840 0.163 0.000 0.814 94 L CB 1.636 43.829 42.059 0.224 0.000 1.257 94 L HN 0.564 nan 8.230 nan 0.000 0.424 95 D N 1.934 122.386 120.400 0.087 0.000 3.118 95 D HA 0.267 4.907 4.640 0.000 0.000 0.259 95 D C -1.320 174.986 176.300 0.010 0.000 1.292 95 D CA -0.285 53.749 54.000 0.057 0.000 0.784 95 D CB 0.488 41.312 40.800 0.040 0.000 1.413 95 D HN 0.578 nan 8.370 nan 0.000 0.583 96 N N -0.675 118.026 118.700 0.002 0.000 2.610 96 N HA 0.545 5.285 4.740 0.000 0.000 0.264 96 N C -1.201 174.210 175.510 -0.165 0.000 1.348 96 N CA -0.616 52.342 53.050 -0.153 0.000 0.819 96 N CB 1.679 39.951 38.487 -0.358 0.000 1.521 96 N HN -0.164 nan 8.380 nan 0.000 0.497 97 T N 0.760 115.157 114.554 -0.260 0.000 2.902 97 T HA 0.620 4.970 4.350 0.000 0.000 0.283 97 T C -1.085 173.381 174.700 -0.389 0.000 1.009 97 T CA -0.129 61.880 62.100 -0.151 0.000 1.051 97 T CB 0.165 68.990 68.868 -0.071 0.000 0.999 97 T HN 0.210 nan 8.240 nan 0.000 0.474 98 F N 0.980 120.959 119.950 0.048 0.000 2.551 98 F HA 0.612 5.140 4.527 0.000 0.000 0.316 98 F C 0.253 176.073 175.800 0.034 0.000 1.089 98 F CA -1.300 56.698 58.000 -0.004 0.000 0.915 98 F CB 1.681 40.654 39.000 -0.046 0.000 1.186 98 F HN 0.228 nan 8.300 nan 0.000 0.456 99 R N 1.871 122.443 120.500 0.120 0.000 2.202 99 R HA 0.381 4.721 4.340 0.000 0.000 0.334 99 R C -1.806 174.522 176.300 0.047 0.000 1.036 99 R CA -0.388 55.767 56.100 0.091 0.000 0.878 99 R CB -0.049 30.266 30.300 0.025 0.000 1.067 99 R HN 0.506 nan 8.270 nan 0.000 0.457 100 Y N 3.823 124.166 120.300 0.072 0.000 2.334 100 Y HA 0.367 4.917 4.550 0.000 0.000 0.328 100 Y C -0.233 175.701 175.900 0.056 0.000 1.130 100 Y CA -0.702 57.450 58.100 0.086 0.000 1.163 100 Y CB 1.444 39.981 38.460 0.129 0.000 1.207 100 Y HN 0.448 nan 8.280 nan 0.000 0.471 101 L N 4.454 125.770 121.223 0.155 0.000 2.322 101 L HA 0.665 5.005 4.340 0.000 0.000 0.281 101 L C -1.042 175.921 176.870 0.155 0.000 1.014 101 L CA -0.590 54.312 54.840 0.104 0.000 0.815 101 L CB 1.090 43.143 42.059 -0.010 0.000 1.247 101 L HN 0.630 nan 8.230 nan 0.000 0.421 102 R N 3.478 124.079 120.500 0.168 0.000 2.621 102 R HA 0.741 5.081 4.340 0.000 0.000 0.284 102 R C -1.712 174.642 176.300 0.091 0.000 0.998 102 R CA -0.884 55.279 56.100 0.105 0.000 0.895 102 R CB 2.490 32.828 30.300 0.064 0.000 1.195 102 R HN 0.472 nan 8.270 nan 0.000 0.450 103 V N 2.884 122.798 119.914 -0.000 0.000 2.409 103 V HA 0.415 4.535 4.120 0.000 0.000 0.291 103 V C -1.019 175.109 176.094 0.056 0.000 1.020 103 V CA -0.796 61.553 62.300 0.082 0.000 0.848 103 V CB 1.142 32.998 31.823 0.055 0.000 0.990 103 V HN 0.640 nan 8.190 nan 0.000 0.430 104 W N 3.596 124.978 121.300 0.137 0.000 2.551 104 W HA 0.700 5.360 4.660 0.000 0.000 0.330 104 W C 0.117 176.869 176.519 0.389 0.000 1.063 104 W CA -0.606 56.883 57.345 0.240 0.000 1.222 104 W CB 1.403 30.973 29.460 0.183 0.000 1.349 104 W HN 0.331 nan 8.180 nan 0.000 0.536 105 K N 2.378 123.179 120.400 0.668 0.000 2.378 105 K HA 0.497 4.817 4.320 0.000 0.000 0.252 105 K C -1.412 175.409 176.600 0.367 0.000 0.931 105 K CA -1.089 55.490 56.287 0.487 0.000 0.794 105 K CB 1.516 34.168 32.500 0.253 0.000 1.181 105 K HN 0.445 nan 8.250 nan 0.000 0.425 106 L N 5.790 126.956 121.223 -0.095 0.000 2.334 106 L HA 0.391 4.732 4.340 0.000 0.000 0.286 106 L C -1.580 175.228 176.870 -0.102 0.000 1.108 106 L CA 0.253 54.737 54.840 -0.593 0.000 0.875 106 L CB -0.444 40.909 42.059 -1.176 0.000 1.246 106 L HN 0.556 nan 8.230 nan 0.000 0.439 107 F N 3.898 123.777 119.950 -0.118 0.000 2.591 107 F HA 0.329 4.856 4.527 0.000 0.000 0.309 107 F C 0.603 176.392 175.800 -0.018 0.000 1.098 107 F CA -0.827 57.168 58.000 -0.009 0.000 0.937 107 F CB 1.306 40.386 39.000 0.133 0.000 1.250 107 F HN 0.532 nan 8.300 nan 0.000 0.447 108 D N 3.785 123.576 120.400 -1.014 0.000 2.811 108 D HA -0.171 4.469 4.640 0.000 0.000 0.231 108 D C 1.067 177.197 176.300 -0.284 0.000 1.157 108 D CA 2.250 55.897 54.000 -0.588 0.000 0.716 108 D CB -1.062 39.508 40.800 -0.382 0.000 1.077 108 D HN 1.498 nan 8.370 nan 0.000 0.428 109 G N -1.216 107.421 108.800 -0.271 0.000 2.179 109 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 109 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 109 G C 0.263 175.052 174.900 -0.186 0.000 0.977 109 G CA 0.397 45.376 45.100 -0.202 0.000 0.641 109 G HN 0.664 nan 8.290 nan 0.000 0.533 110 N N -1.400 117.210 118.700 -0.150 0.000 2.312 110 N HA 0.574 5.314 4.740 0.000 0.000 0.296 110 N C -0.827 174.659 175.510 -0.040 0.000 1.193 110 N CA -0.846 52.156 53.050 -0.080 0.000 0.773 110 N CB 0.930 39.444 38.487 0.044 0.000 1.435 110 N HN 0.253 nan 8.380 nan 0.000 0.484 111 W N 1.564 122.952 121.300 0.145 0.000 2.446 111 W HA 0.260 4.920 4.660 0.000 0.000 0.316 111 W C 0.140 176.963 176.519 0.507 0.000 1.376 111 W CA -0.211 57.290 57.345 0.260 0.000 1.300 111 W CB 0.426 29.903 29.460 0.029 0.000 1.351 111 W HN 0.043 nan 8.180 nan 0.000 0.530 112 K N 2.658 123.520 120.400 0.770 0.000 2.324 112 K HA 0.450 4.771 4.320 0.000 0.000 0.253 112 K C -0.880 175.915 176.600 0.325 0.000 0.932 112 K CA -1.166 55.440 56.287 0.532 0.000 0.799 112 K CB 2.319 35.068 32.500 0.415 0.000 1.154 112 K HN 0.053 nan 8.250 nan 0.000 0.425 113 V N 4.905 124.731 119.914 -0.147 0.000 2.446 113 V HA 0.027 4.147 4.120 0.000 0.000 0.276 113 V C 1.323 177.357 176.094 -0.099 0.000 1.030 113 V CA 0.127 62.165 62.300 -0.435 0.000 1.033 113 V CB -0.141 31.280 31.823 -0.671 0.000 0.993 113 V HN 0.772 nan 8.190 nan 0.000 0.477 114 I N 2.068 122.593 120.570 -0.075 0.000 3.854 114 I HA 0.719 4.889 4.170 0.000 0.000 0.312 114 I C 0.740 176.823 176.117 -0.057 0.000 1.273 114 I CA 0.340 61.588 61.300 -0.087 0.000 1.298 114 I CB 0.371 38.267 38.000 -0.173 0.000 1.071 114 I HN 0.552 nan 8.210 nan 0.000 0.428 115 A N 0.321 123.120 122.820 -0.036 0.000 2.605 115 A HA 0.852 5.172 4.320 0.000 0.000 0.294 115 A C -0.541 177.053 177.584 0.017 0.000 1.062 115 A CA -0.024 52.009 52.037 -0.008 0.000 0.682 115 A CB 1.001 19.977 19.000 -0.040 0.000 1.278 115 A HN 0.480 nan 8.150 nan 0.000 0.410 116 G N -0.615 108.153 108.800 -0.053 0.000 2.441 116 G HA2 0.825 4.786 3.960 0.000 0.000 0.294 116 G HA3 0.825 4.786 3.960 0.000 0.000 0.294 116 G C -0.796 173.464 174.900 -1.068 0.000 1.393 116 G CA 0.480 45.430 45.100 -0.251 0.000 0.796 116 G HN 2.235 nan 8.290 nan 0.000 0.494 117 S N -2.553 112.527 115.700 -1.033 0.000 2.596 117 S HA 0.679 5.149 4.470 0.000 0.000 0.270 117 S C -1.304 172.923 174.600 -0.622 0.000 1.155 117 S CA -0.540 57.022 58.200 -1.063 0.000 0.827 117 S CB 1.500 64.395 63.200 -0.509 0.000 1.130 117 S HN 2.009 nan 8.310 nan 0.000 0.467 118 C N 2.342 121.338 119.300 -0.506 0.000 2.346 118 C HA 0.788 5.248 4.460 0.000 0.000 0.326 118 C C -0.342 174.483 174.990 -0.275 0.000 1.224 118 C CA 0.115 58.788 59.018 -0.575 0.000 1.408 118 C CB -0.181 27.228 27.740 -0.552 0.000 2.089 118 C HN 0.908 nan 8.230 nan 0.000 0.456 119 T N 5.522 119.974 114.554 -0.170 0.000 2.756 119 T HA 0.582 4.933 4.350 0.000 0.000 0.290 119 T C 0.295 175.034 174.700 0.064 0.000 0.985 119 T CA -0.048 62.028 62.100 -0.042 0.000 0.955 119 T CB 1.121 69.952 68.868 -0.061 0.000 0.930 119 T HN 1.040 nan 8.240 nan 0.000 0.451 120 A N 4.483 127.352 122.820 0.082 0.000 2.454 120 A HA 0.455 4.775 4.320 0.000 0.000 0.260 120 A C 0.298 177.782 177.584 -0.167 0.000 1.106 120 A CA -0.420 51.568 52.037 -0.082 0.000 0.780 120 A CB -0.152 18.822 19.000 -0.045 0.000 1.044 120 A HN 0.721 nan 8.150 nan 0.000 0.498 121 I N 3.607 124.011 120.570 -0.277 0.000 2.281 121 I HA 0.283 4.453 4.170 0.000 0.000 0.293 121 I C 1.356 177.350 176.117 -0.204 0.000 1.085 121 I CA 0.521 61.707 61.300 -0.191 0.000 1.257 121 I CB -0.851 37.050 38.000 -0.165 0.000 1.430 121 I HN 1.005 nan 8.210 nan 0.000 0.489 122 G N 0.000 108.715 108.800 -0.142 0.000 5.446 122 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 122 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 122 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925