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 2ogf_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLRVEETEVF KKYFKNLTDR ERAVFEGGIT LGALFHQFVG TPVSKYNKES DATA SEQUENCE LERAIEEAXK NQPCVYDIKV KIRNVGEKYV SLDGKXLDVD LKIKINKTVA DATA SEQUENCE HLKLEYIPEI DYPLXYVKKF EE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.589 174.600 -0.019 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 0 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 1 L N 0.264 121.474 121.223 -0.021 0.000 2.611 1 L HA 0.310 4.646 4.340 -0.007 0.000 0.229 1 L C 0.884 177.731 176.870 -0.038 0.000 1.137 1 L CA -0.220 54.607 54.840 -0.021 0.000 0.901 1 L CB -0.439 41.612 42.059 -0.014 0.000 1.098 1 L HN 0.435 nan 8.230 nan 0.000 0.456 2 R N 0.214 120.680 120.500 -0.056 0.000 2.522 2 R HA -0.019 4.317 4.340 -0.007 0.000 0.284 2 R C 1.357 177.573 176.300 -0.140 0.000 1.032 2 R CA -0.188 55.855 56.100 -0.094 0.000 1.049 2 R CB 1.290 31.529 30.300 -0.101 0.000 0.956 2 R HN -0.068 nan 8.270 nan 0.000 0.422 3 V N 3.776 123.585 119.914 -0.175 0.000 2.392 3 V HA -0.245 3.871 4.120 -0.007 0.000 0.249 3 V C 2.177 177.978 176.094 -0.488 0.000 1.059 3 V CA 2.397 64.573 62.300 -0.207 0.000 1.051 3 V CB -0.435 31.323 31.823 -0.109 0.000 0.658 3 V HN 0.883 nan 8.190 nan 0.000 0.455 4 E N -0.487 119.215 120.200 -0.830 0.000 2.409 4 E HA -0.253 4.093 4.350 -0.007 0.000 0.198 4 E C 1.638 178.029 176.600 -0.349 0.000 1.024 4 E CA 1.450 57.132 56.400 -1.197 0.000 0.861 4 E CB -0.334 28.809 29.700 -0.929 0.000 0.788 4 E HN 0.786 nan 8.360 nan 0.000 0.521 5 E N 1.364 121.447 120.200 -0.194 0.000 2.371 5 E HA -0.017 4.329 4.350 -0.007 0.000 0.194 5 E C 0.546 177.160 176.600 0.024 0.000 1.012 5 E CA 0.728 57.099 56.400 -0.048 0.000 0.860 5 E CB 0.166 29.840 29.700 -0.043 0.000 0.811 5 E HN 0.378 nan 8.360 nan 0.000 0.502 6 T N -0.529 114.052 114.554 0.044 0.000 2.918 6 T HA 0.065 4.410 4.350 -0.007 0.000 0.302 6 T C 1.021 175.827 174.700 0.178 0.000 1.045 6 T CA -0.608 61.557 62.100 0.109 0.000 1.114 6 T CB 1.387 70.330 68.868 0.126 0.000 0.965 6 T HN -0.175 nan 8.240 nan 0.000 0.540 7 E N 1.662 121.947 120.200 0.141 0.000 2.150 7 E HA -0.064 4.281 4.350 -0.007 0.000 0.193 7 E C 2.264 178.973 176.600 0.180 0.000 0.985 7 E CA 0.598 57.084 56.400 0.142 0.000 0.814 7 E CB -0.610 29.145 29.700 0.091 0.000 0.752 7 E HN 0.594 nan 8.360 nan 0.000 0.466 8 V N 1.110 121.142 119.914 0.197 0.000 2.295 8 V HA -0.240 3.876 4.120 -0.007 0.000 0.246 8 V C 2.130 178.450 176.094 0.376 0.000 1.049 8 V CA 1.777 64.219 62.300 0.238 0.000 1.024 8 V CB -0.589 31.363 31.823 0.213 0.000 0.648 8 V HN 0.148 nan 8.190 nan 0.000 0.447 9 F N 1.044 121.138 119.950 0.240 0.000 2.102 9 F HA -0.195 4.329 4.527 -0.005 0.000 0.298 9 F C 2.426 178.483 175.800 0.428 0.000 1.105 9 F CA 1.999 60.191 58.000 0.319 0.000 1.239 9 F CB -0.260 38.880 39.000 0.233 0.000 0.991 9 F HN -0.016 nan 8.300 nan 0.000 0.474 10 K N 0.448 121.197 120.400 0.580 0.000 2.103 10 K HA -0.236 4.080 4.320 -0.007 0.000 0.207 10 K C 1.974 178.740 176.600 0.277 0.000 1.048 10 K CA 1.956 58.518 56.287 0.458 0.000 0.930 10 K CB -0.248 32.435 32.500 0.305 0.000 0.716 10 K HN 0.418 nan 8.250 nan 0.000 0.444 11 K N -0.389 120.100 120.400 0.149 0.000 2.280 11 K HA -0.161 4.155 4.320 -0.007 0.000 0.202 11 K C 1.199 177.661 176.600 -0.230 0.000 1.047 11 K CA 1.431 57.690 56.287 -0.048 0.000 0.942 11 K CB -0.264 32.163 32.500 -0.122 0.000 0.739 11 K HN 0.143 nan 8.250 nan 0.000 0.457 12 Y N -0.267 119.888 120.300 -0.241 0.000 2.578 12 Y HA 0.067 4.613 4.550 -0.006 0.000 0.297 12 Y C 0.454 175.804 175.900 -0.915 0.000 1.176 12 Y CA 0.355 58.097 58.100 -0.597 0.000 1.315 12 Y CB 0.182 38.153 38.460 -0.814 0.000 1.031 12 Y HN 0.008 nan 8.280 nan 0.000 0.524 13 F N -1.655 118.292 119.950 -0.004 0.000 2.724 13 F HA 0.229 4.752 4.527 -0.007 0.000 0.310 13 F C 1.355 177.148 175.800 -0.013 0.000 1.107 13 F CA -0.604 57.386 58.000 -0.016 0.000 1.218 13 F CB 0.105 39.120 39.000 0.025 0.000 1.042 13 F HN -0.205 nan 8.300 nan 0.000 0.540 14 K N 0.741 121.176 120.400 0.059 0.000 2.360 14 K HA -0.124 4.192 4.320 -0.007 0.000 0.201 14 K C 1.370 177.974 176.600 0.008 0.000 1.046 14 K CA 1.250 57.556 56.287 0.031 0.000 0.945 14 K CB -0.253 32.238 32.500 -0.016 0.000 0.750 14 K HN 0.300 nan 8.250 nan 0.000 0.464 15 N N 0.989 119.678 118.700 -0.019 0.000 2.398 15 N HA -0.034 4.702 4.740 -0.007 0.000 0.188 15 N C 0.143 175.649 175.510 -0.007 0.000 1.122 15 N CA 0.270 53.303 53.050 -0.029 0.000 0.866 15 N CB 0.008 38.455 38.487 -0.067 0.000 0.970 15 N HN 0.088 nan 8.380 nan 0.000 0.462 16 L N 0.498 121.742 121.223 0.035 0.000 2.333 16 L HA 0.425 4.760 4.340 -0.007 0.000 0.269 16 L C 0.536 177.437 176.870 0.051 0.000 1.010 16 L CA -1.129 53.738 54.840 0.045 0.000 0.818 16 L CB 1.876 43.982 42.059 0.079 0.000 1.306 16 L HN -0.028 nan 8.230 nan 0.000 0.430 17 T N -3.588 110.986 114.554 0.034 0.000 2.813 17 T HA 0.079 4.425 4.350 -0.007 0.000 0.297 17 T C 0.593 175.319 174.700 0.044 0.000 1.036 17 T CA -0.575 61.539 62.100 0.024 0.000 1.044 17 T CB 0.979 69.846 68.868 -0.003 0.000 0.993 17 T HN 0.513 nan 8.240 nan 0.000 0.535 18 D N 0.215 120.634 120.400 0.033 0.000 2.144 18 D HA -0.041 4.595 4.640 -0.007 0.000 0.199 18 D C 2.300 178.642 176.300 0.070 0.000 0.984 18 D CA 1.130 55.159 54.000 0.049 0.000 0.834 18 D CB -0.146 40.673 40.800 0.033 0.000 0.955 18 D HN 0.558 nan 8.370 nan 0.000 0.465 19 R N 0.472 120.986 120.500 0.023 0.000 2.075 19 R HA -0.061 4.274 4.340 -0.007 0.000 0.232 19 R C 2.215 178.607 176.300 0.152 0.000 1.126 19 R CA 0.979 57.100 56.100 0.035 0.000 0.963 19 R CB -0.066 30.075 30.300 -0.266 0.000 0.858 19 R HN 0.276 nan 8.270 nan 0.000 0.435 20 E N 0.162 120.421 120.200 0.098 0.000 2.038 20 E HA -0.190 4.156 4.350 -0.007 0.000 0.195 20 E C 2.122 178.835 176.600 0.189 0.000 1.000 20 E CA 1.177 57.656 56.400 0.132 0.000 0.803 20 E CB -0.008 29.737 29.700 0.074 0.000 0.750 20 E HN 0.229 nan 8.360 nan 0.000 0.448 21 R N 0.263 120.861 120.500 0.163 0.000 2.091 21 R HA -0.154 4.182 4.340 -0.007 0.000 0.238 21 R C 2.386 178.809 176.300 0.205 0.000 1.136 21 R CA 1.219 57.434 56.100 0.191 0.000 0.959 21 R CB -0.371 29.991 30.300 0.104 0.000 0.856 21 R HN 0.138 nan 8.270 nan 0.000 0.437 22 A N 0.368 123.295 122.820 0.180 0.000 1.902 22 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 22 A C 2.319 179.996 177.584 0.155 0.000 1.181 22 A CA 1.329 53.461 52.037 0.159 0.000 0.623 22 A CB -0.434 18.689 19.000 0.206 0.000 0.818 22 A HN 0.155 nan 8.150 nan 0.000 0.443 23 V N -1.412 118.637 119.914 0.224 0.000 2.488 23 V HA -0.132 3.984 4.120 -0.007 0.000 0.246 23 V C 2.180 178.393 176.094 0.198 0.000 1.046 23 V CA 1.769 64.186 62.300 0.195 0.000 1.053 23 V CB -0.662 31.326 31.823 0.275 0.000 0.679 23 V HN 0.643 nan 8.190 nan 0.000 0.458 24 F N 1.411 121.414 119.950 0.089 0.000 2.075 24 F HA -0.162 4.362 4.527 -0.005 0.000 0.297 24 F C 2.437 178.274 175.800 0.062 0.000 1.113 24 F CA 1.979 60.028 58.000 0.082 0.000 1.218 24 F CB -0.283 38.780 39.000 0.105 0.000 0.984 24 F HN 0.137 nan 8.300 nan 0.000 0.472 25 E N 0.365 120.539 120.200 -0.043 0.000 2.110 25 E HA -0.114 4.232 4.350 -0.007 0.000 0.193 25 E C 2.521 179.047 176.600 -0.124 0.000 0.988 25 E CA 1.112 57.411 56.400 -0.169 0.000 0.804 25 E CB -1.148 28.526 29.700 -0.043 0.000 0.745 25 E HN 0.553 nan 8.360 nan 0.000 0.458 26 G N 0.849 109.620 108.800 -0.048 0.000 2.418 26 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.217 26 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.217 26 G C 1.697 176.568 174.900 -0.049 0.000 1.158 26 G CA 0.971 46.046 45.100 -0.042 0.000 0.771 26 G HN 0.405 nan 8.290 nan 0.000 0.545 27 G N 1.216 109.988 108.800 -0.046 0.000 2.446 27 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.217 27 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.217 27 G C 1.779 176.629 174.900 -0.085 0.000 1.168 27 G CA 0.898 45.975 45.100 -0.039 0.000 0.771 27 G HN 0.438 nan 8.290 nan 0.000 0.551 28 I N 0.734 121.185 120.570 -0.198 0.000 2.151 28 I HA -0.215 3.950 4.170 -0.007 0.000 0.243 28 I C 2.983 179.055 176.117 -0.075 0.000 1.080 28 I CA 1.689 62.877 61.300 -0.187 0.000 1.339 28 I CB -0.526 37.292 38.000 -0.303 0.000 1.039 28 I HN 0.113 nan 8.210 nan 0.000 0.409 29 T N 1.074 115.592 114.554 -0.061 0.000 2.821 29 T HA -0.050 4.295 4.350 -0.007 0.000 0.267 29 T C 1.937 176.659 174.700 0.037 0.000 1.046 29 T CA 1.061 63.157 62.100 -0.007 0.000 1.139 29 T CB -0.187 68.672 68.868 -0.014 0.000 0.871 29 T HN 0.229 nan 8.240 nan 0.000 0.454 30 L N 0.567 121.806 121.223 0.027 0.000 2.056 30 L HA 0.023 4.359 4.340 -0.007 0.000 0.207 30 L C 3.030 179.975 176.870 0.124 0.000 1.078 30 L CA 1.359 56.239 54.840 0.067 0.000 0.749 30 L CB -1.065 41.015 42.059 0.035 0.000 0.901 30 L HN 0.339 nan 8.230 nan 0.000 0.433 31 G N -0.217 108.636 108.800 0.088 0.000 2.446 31 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.217 31 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.217 31 G C 1.788 176.825 174.900 0.228 0.000 1.168 31 G CA 0.907 46.092 45.100 0.143 0.000 0.771 31 G HN 0.461 nan 8.290 nan 0.000 0.551 32 A N 1.070 123.965 122.820 0.125 0.000 1.865 32 A HA -0.027 4.289 4.320 -0.007 0.000 0.217 32 A C 2.448 180.133 177.584 0.168 0.000 1.191 32 A CA 2.248 54.352 52.037 0.112 0.000 0.623 32 A CB -0.614 18.420 19.000 0.057 0.000 0.826 32 A HN 0.893 nan 8.150 nan 0.000 0.444 33 L N -2.619 118.732 121.223 0.214 0.000 2.056 33 L HA 0.015 4.351 4.340 -0.007 0.000 0.207 33 L C 2.251 179.324 176.870 0.338 0.000 1.078 33 L CA 2.303 57.338 54.840 0.326 0.000 0.749 33 L CB -1.168 41.053 42.059 0.269 0.000 0.901 33 L HN 0.283 nan 8.230 nan 0.000 0.433 34 F N 0.493 120.511 119.950 0.113 0.000 2.069 34 F HA -0.246 4.277 4.527 -0.006 0.000 0.298 34 F C 2.640 178.381 175.800 -0.099 0.000 1.113 34 F CA 2.200 60.193 58.000 -0.011 0.000 1.214 34 F CB -0.289 38.667 39.000 -0.073 0.000 0.978 34 F HN 0.218 nan 8.300 nan 0.000 0.474 35 H N -1.332 117.934 119.070 0.326 0.000 2.482 35 H HA -0.070 4.481 4.556 -0.008 0.000 0.286 35 H C 1.996 177.312 175.328 -0.020 0.000 1.017 35 H CA 1.136 57.293 56.048 0.181 0.000 1.322 35 H CB -0.131 29.727 29.762 0.160 0.000 1.426 35 H HN 0.339 nan 8.280 nan 0.000 0.546 36 Q N 0.554 120.333 119.800 -0.035 0.000 2.079 36 Q HA -0.099 4.236 4.340 -0.007 0.000 0.200 36 Q C 1.238 176.905 176.000 -0.555 0.000 0.974 36 Q CA 1.590 57.154 55.803 -0.398 0.000 0.840 36 Q CB -0.083 28.234 28.738 -0.701 0.000 0.898 36 Q HN 0.274 nan 8.270 nan 0.000 0.430 37 F N -1.400 118.526 119.950 -0.040 0.000 2.678 37 F HA 0.272 4.788 4.527 -0.018 0.000 0.291 37 F C 0.520 176.236 175.800 -0.139 0.000 1.123 37 F CA -0.428 57.524 58.000 -0.080 0.000 1.395 37 F CB 0.223 39.177 39.000 -0.077 0.000 1.121 37 F HN -0.252 nan 8.300 nan 0.000 0.592 38 V N 0.933 120.787 119.914 -0.101 0.000 2.694 38 V HA 0.261 4.377 4.120 -0.007 0.000 0.306 38 V C 1.267 177.306 176.094 -0.092 0.000 1.054 38 V CA 1.516 63.691 62.300 -0.209 0.000 1.161 38 V CB 0.253 31.805 31.823 -0.452 0.000 0.916 38 V HN 0.678 nan 8.190 nan 0.000 0.490 39 G N 3.704 112.466 108.800 -0.062 0.000 2.254 39 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.225 39 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.225 39 G C 0.380 175.296 174.900 0.025 0.000 1.003 39 G CA 0.032 45.124 45.100 -0.013 0.000 0.622 39 G HN 0.766 nan 8.290 nan 0.000 0.507 40 T N 4.253 118.830 114.554 0.038 0.000 2.853 40 T HA 0.453 4.799 4.350 -0.007 0.000 0.298 40 T C -2.159 172.581 174.700 0.066 0.000 0.978 40 T CA -0.146 61.992 62.100 0.063 0.000 1.152 40 T CB 1.350 70.287 68.868 0.115 0.000 0.914 40 T HN 0.137 nan 8.240 nan 0.000 0.539 41 P HA 0.203 nan 4.420 nan 0.000 0.264 41 P C -0.892 176.457 177.300 0.081 0.000 1.193 41 P CA -0.086 63.058 63.100 0.074 0.000 0.763 41 P CB 0.481 32.040 31.700 -0.235 0.000 0.810 42 V N 3.395 123.414 119.914 0.176 0.000 2.733 42 V HA 0.658 4.774 4.120 -0.007 0.000 0.306 42 V C -0.551 175.631 176.094 0.147 0.000 1.084 42 V CA -0.115 62.252 62.300 0.112 0.000 0.905 42 V CB 2.017 33.868 31.823 0.047 0.000 1.010 42 V HN 0.745 nan 8.190 nan 0.000 0.424 43 S N 5.056 120.834 115.700 0.130 0.000 2.720 43 S HA 0.548 5.014 4.470 -0.007 0.000 0.287 43 S C 0.569 175.229 174.600 0.101 0.000 1.168 43 S CA -0.692 57.584 58.200 0.127 0.000 0.832 43 S CB 1.883 65.181 63.200 0.164 0.000 1.166 43 S HN 0.659 nan 8.310 nan 0.000 0.493 44 K N -0.499 119.955 120.400 0.089 0.000 2.152 44 K HA -0.147 4.169 4.320 -0.007 0.000 0.206 44 K C 1.673 178.323 176.600 0.083 0.000 1.048 44 K CA 1.691 58.017 56.287 0.065 0.000 0.933 44 K CB -0.549 31.983 32.500 0.053 0.000 0.721 44 K HN 0.610 nan 8.250 nan 0.000 0.447 45 Y N 3.016 123.314 120.300 -0.003 0.000 2.114 45 Y HA -0.279 4.267 4.550 -0.007 0.000 0.282 45 Y C 1.692 177.580 175.900 -0.021 0.000 1.165 45 Y CA 2.149 60.242 58.100 -0.011 0.000 1.148 45 Y CB -0.042 38.413 38.460 -0.010 0.000 0.972 45 Y HN 0.218 nan 8.280 nan 0.000 0.504 46 N N -0.566 118.181 118.700 0.077 0.000 2.177 46 N HA -0.015 4.721 4.740 -0.007 0.000 0.218 46 N C 1.359 176.848 175.510 -0.035 0.000 1.182 46 N CA 0.117 53.153 53.050 -0.023 0.000 0.882 46 N CB -0.226 38.307 38.487 0.077 0.000 1.052 46 N HN 0.354 nan 8.380 nan 0.000 0.519 47 K N 1.542 121.930 120.400 -0.021 0.000 2.034 47 K HA -0.182 4.133 4.320 -0.007 0.000 0.214 47 K C 1.302 177.862 176.600 -0.065 0.000 1.051 47 K CA 1.752 58.018 56.287 -0.035 0.000 0.931 47 K CB 0.084 32.570 32.500 -0.024 0.000 0.715 47 K HN 0.248 nan 8.250 nan 0.000 0.446 48 E N 0.038 120.193 120.200 -0.075 0.000 2.072 48 E HA -0.144 4.202 4.350 -0.007 0.000 0.191 48 E C 2.125 178.670 176.600 -0.093 0.000 0.985 48 E CA 1.519 57.870 56.400 -0.082 0.000 0.801 48 E CB -0.049 29.602 29.700 -0.082 0.000 0.750 48 E HN 0.487 nan 8.360 nan 0.000 0.452 49 S N 1.083 116.723 115.700 -0.099 0.000 2.402 49 S HA -0.142 4.324 4.470 -0.007 0.000 0.229 49 S C 2.060 176.598 174.600 -0.102 0.000 1.021 49 S CA 0.626 58.769 58.200 -0.095 0.000 0.974 49 S CB -0.244 62.900 63.200 -0.093 0.000 0.800 49 S HN 0.113 nan 8.310 nan 0.000 0.484 50 L N 1.977 123.137 121.223 -0.105 0.000 2.027 50 L HA 0.069 4.404 4.340 -0.007 0.000 0.206 50 L C 2.446 179.187 176.870 -0.215 0.000 1.074 50 L CA 1.824 56.576 54.840 -0.147 0.000 0.745 50 L CB -0.979 41.013 42.059 -0.112 0.000 0.898 50 L HN 0.317 nan 8.230 nan 0.000 0.433 51 E N -0.638 119.463 120.200 -0.165 0.000 2.058 51 E HA -0.312 4.034 4.350 -0.007 0.000 0.194 51 E C 2.289 178.789 176.600 -0.167 0.000 0.997 51 E CA 1.623 57.923 56.400 -0.166 0.000 0.801 51 E CB -0.263 29.369 29.700 -0.114 0.000 0.746 51 E HN 0.445 nan 8.360 nan 0.000 0.450 52 R N 0.827 121.246 120.500 -0.135 0.000 2.073 52 R HA -0.112 4.224 4.340 -0.007 0.000 0.234 52 R C 2.251 178.475 176.300 -0.127 0.000 1.134 52 R CA 1.435 57.467 56.100 -0.114 0.000 0.952 52 R CB -0.263 29.983 30.300 -0.090 0.000 0.850 52 R HN 0.141 nan 8.270 nan 0.000 0.433 53 A N 1.103 123.836 122.820 -0.145 0.000 1.933 53 A HA -0.094 4.222 4.320 -0.007 0.000 0.218 53 A C 2.178 179.638 177.584 -0.206 0.000 1.175 53 A CA 1.396 53.353 52.037 -0.133 0.000 0.628 53 A CB -0.471 18.468 19.000 -0.101 0.000 0.814 53 A HN 0.403 nan 8.150 nan 0.000 0.444 54 I N -0.536 119.791 120.570 -0.405 0.000 2.179 54 I HA -0.269 3.897 4.170 -0.007 0.000 0.242 54 I C 2.516 178.509 176.117 -0.207 0.000 1.088 54 I CA 1.641 62.612 61.300 -0.548 0.000 1.357 54 I CB -0.524 37.030 38.000 -0.743 0.000 1.051 54 I HN 0.422 nan 8.210 nan 0.000 0.409 55 E N 0.795 120.895 120.200 -0.167 0.000 2.033 55 E HA -0.279 4.067 4.350 -0.007 0.000 0.199 55 E C 2.130 178.689 176.600 -0.069 0.000 1.011 55 E CA 1.728 58.068 56.400 -0.101 0.000 0.815 55 E CB -0.149 29.492 29.700 -0.098 0.000 0.755 55 E HN 0.516 nan 8.360 nan 0.000 0.451 56 E N 0.722 120.882 120.200 -0.067 0.000 2.106 56 E HA -0.068 4.278 4.350 -0.007 0.000 0.192 56 E C 0.993 177.585 176.600 -0.012 0.000 0.984 56 E CA 0.373 56.747 56.400 -0.043 0.000 0.806 56 E CB -0.075 29.600 29.700 -0.042 0.000 0.750 56 E HN 0.169 nan 8.360 nan 0.000 0.458 60 N N 1.608 120.300 118.700 -0.013 0.000 2.223 60 N HA -0.091 4.645 4.740 -0.007 0.000 0.185 60 N C 0.210 175.707 175.510 -0.023 0.000 1.016 60 N CA 0.875 53.916 53.050 -0.016 0.000 0.863 60 N CB 0.180 38.666 38.487 -0.002 0.000 0.983 60 N HN 0.186 nan 8.380 nan 0.000 0.429 61 Q N 0.863 120.655 119.800 -0.014 0.000 2.394 61 Q HA 0.175 4.511 4.340 -0.007 0.000 0.248 61 Q C -2.365 173.613 176.000 -0.037 0.000 0.992 61 Q CA -1.832 53.961 55.803 -0.016 0.000 0.888 61 Q CB 0.374 29.110 28.738 -0.003 0.000 1.257 61 Q HN 0.023 nan 8.270 nan 0.000 0.462 62 P HA -0.156 nan 4.420 nan 0.000 0.259 62 P C -0.444 176.824 177.300 -0.052 0.000 1.163 62 P CA 0.533 63.579 63.100 -0.089 0.000 0.760 62 P CB 0.192 31.872 31.700 -0.033 0.000 0.762 63 C N 0.975 120.240 119.300 -0.058 0.000 4.593 63 C HA -0.132 4.324 4.460 -0.007 0.000 0.263 63 C C 0.906 175.903 174.990 0.012 0.000 1.378 63 C CA -0.279 58.728 59.018 -0.019 0.000 1.666 63 C CB -2.816 24.915 27.740 -0.015 0.000 1.603 63 C HN 0.438 nan 8.230 nan 0.000 0.704 64 V N 1.217 121.132 119.914 0.002 0.000 2.446 64 V HA 0.068 4.184 4.120 -0.007 0.000 0.276 64 V C 1.104 177.228 176.094 0.051 0.000 1.030 64 V CA 0.960 63.268 62.300 0.013 0.000 1.033 64 V CB 0.577 32.392 31.823 -0.013 0.000 0.993 64 V HN 0.429 nan 8.190 nan 0.000 0.477 65 Y N 3.815 124.073 120.300 -0.069 0.000 2.262 65 Y HA 0.172 4.720 4.550 -0.004 0.000 0.295 65 Y C 0.918 176.776 175.900 -0.070 0.000 1.121 65 Y CA 1.224 59.283 58.100 -0.068 0.000 1.144 65 Y CB 0.550 38.963 38.460 -0.078 0.000 1.043 65 Y HN 0.702 nan 8.280 nan 0.000 0.528 66 D N -0.908 119.442 120.400 -0.083 0.000 2.653 66 D HA 0.374 5.009 4.640 -0.007 0.000 0.258 66 D C -1.913 174.338 176.300 -0.083 0.000 1.252 66 D CA -0.392 53.513 54.000 -0.158 0.000 0.777 66 D CB 1.645 42.319 40.800 -0.209 0.000 1.339 66 D HN 0.104 nan 8.370 nan 0.000 0.422 67 I N 0.804 121.323 120.570 -0.085 0.000 2.743 67 I HA 0.373 4.539 4.170 -0.007 0.000 0.292 67 I C -1.933 174.144 176.117 -0.066 0.000 1.343 67 I CA -0.545 60.716 61.300 -0.066 0.000 1.038 67 I CB 1.621 39.588 38.000 -0.055 0.000 1.311 67 I HN 0.259 nan 8.210 nan 0.000 0.426 68 K N 6.623 126.989 120.400 -0.056 0.000 2.397 68 K HA 0.721 5.037 4.320 -0.007 0.000 0.253 68 K C -2.070 174.498 176.600 -0.054 0.000 0.932 68 K CA -0.585 55.669 56.287 -0.054 0.000 0.795 68 K CB 2.252 34.727 32.500 -0.041 0.000 1.159 68 K HN 0.421 nan 8.250 nan 0.000 0.424 69 V N 4.678 124.552 119.914 -0.066 0.000 2.444 69 V HA 0.425 4.541 4.120 -0.007 0.000 0.294 69 V C -0.664 175.390 176.094 -0.068 0.000 1.022 69 V CA -0.883 61.373 62.300 -0.073 0.000 0.850 69 V CB 1.666 33.421 31.823 -0.112 0.000 0.992 69 V HN 0.647 nan 8.190 nan 0.000 0.426 70 K N 5.005 125.375 120.400 -0.051 0.000 2.345 70 K HA 0.636 4.951 4.320 -0.007 0.000 0.255 70 K C -1.026 175.547 176.600 -0.045 0.000 0.934 70 K CA -0.504 55.757 56.287 -0.044 0.000 0.801 70 K CB 2.772 35.257 32.500 -0.026 0.000 1.137 70 K HN 0.547 nan 8.250 nan 0.000 0.424 71 I N 4.026 124.566 120.570 -0.051 0.000 2.321 71 I HA 0.319 4.485 4.170 -0.007 0.000 0.291 71 I C 0.559 176.654 176.117 -0.037 0.000 0.998 71 I CA -0.652 60.617 61.300 -0.052 0.000 1.227 71 I CB 1.045 39.007 38.000 -0.062 0.000 1.368 71 I HN 0.248 nan 8.210 nan 0.000 0.466 72 R N 5.012 125.492 120.500 -0.033 0.000 2.532 72 R HA 0.357 4.693 4.340 -0.007 0.000 0.272 72 R C 0.171 176.450 176.300 -0.035 0.000 1.032 72 R CA -0.771 55.314 56.100 -0.025 0.000 1.089 72 R CB 0.535 30.829 30.300 -0.009 0.000 1.098 72 R HN 0.603 nan 8.270 nan 0.000 0.526 73 N N -0.814 117.870 118.700 -0.027 0.000 2.735 73 N HA -0.148 4.587 4.740 -0.007 0.000 0.248 73 N C -0.841 174.652 175.510 -0.030 0.000 1.083 73 N CA 0.598 53.630 53.050 -0.031 0.000 0.703 73 N CB -1.407 37.051 38.487 -0.048 0.000 1.005 73 N HN 0.221 nan 8.380 nan 0.000 0.550 74 V N -0.051 119.851 119.914 -0.020 0.000 2.530 74 V HA 0.616 4.732 4.120 -0.007 0.000 0.282 74 V C 1.470 177.563 176.094 -0.001 0.000 1.048 74 V CA 0.217 62.512 62.300 -0.009 0.000 0.997 74 V CB 1.470 33.291 31.823 -0.004 0.000 0.987 74 V HN 0.383 nan 8.190 nan 0.000 0.477 75 G N 2.511 111.314 108.800 0.005 0.000 2.932 75 G HA2 0.444 4.400 3.960 -0.007 0.000 0.283 75 G HA3 0.444 4.400 3.960 -0.007 0.000 0.283 75 G C 0.405 175.321 174.900 0.026 0.000 1.336 75 G CA -0.265 44.840 45.100 0.007 0.000 1.056 75 G HN 0.525 nan 8.290 nan 0.000 0.522 76 E N -0.396 119.818 120.200 0.023 0.000 2.110 76 E HA -0.080 4.266 4.350 -0.007 0.000 0.193 76 E C 0.947 177.573 176.600 0.044 0.000 0.988 76 E CA 0.868 57.290 56.400 0.036 0.000 0.804 76 E CB 0.040 29.755 29.700 0.024 0.000 0.745 76 E HN 0.381 nan 8.360 nan 0.000 0.458 77 K N 0.749 121.163 120.400 0.023 0.000 2.205 77 K HA 0.052 4.368 4.320 -0.007 0.000 0.279 77 K C -0.370 176.249 176.600 0.032 0.000 1.027 77 K CA -0.404 55.895 56.287 0.019 0.000 0.932 77 K CB 0.489 32.969 32.500 -0.033 0.000 1.032 77 K HN -0.150 nan 8.250 nan 0.000 0.466 78 Y N 3.114 123.400 120.300 -0.022 0.000 2.379 78 Y HA 0.391 4.939 4.550 -0.003 0.000 0.337 78 Y C -0.513 175.373 175.900 -0.023 0.000 1.238 78 Y CA -0.762 57.327 58.100 -0.019 0.000 1.405 78 Y CB 0.693 39.140 38.460 -0.022 0.000 1.310 78 Y HN 0.218 nan 8.280 nan 0.000 0.569 79 V N 0.081 119.969 119.914 -0.042 0.000 3.102 79 V HA 0.598 4.713 4.120 -0.007 0.000 0.312 79 V C -0.417 175.723 176.094 0.077 0.000 1.135 79 V CA -1.191 61.018 62.300 -0.152 0.000 1.022 79 V CB 1.438 33.197 31.823 -0.106 0.000 1.056 79 V HN 0.919 nan 8.190 nan 0.000 0.436 80 S N 2.583 118.300 115.700 0.028 0.000 2.531 80 S HA 0.406 4.872 4.470 -0.007 0.000 0.279 80 S C -0.120 174.481 174.600 0.001 0.000 1.305 80 S CA -0.170 58.069 58.200 0.064 0.000 1.058 80 S CB 0.543 63.760 63.200 0.028 0.000 0.899 80 S HN 0.942 nan 8.310 nan 0.000 0.493 81 L N 4.129 125.353 121.223 0.000 0.000 2.601 81 L HA 0.087 4.423 4.340 -0.007 0.000 0.277 81 L C 0.180 176.979 176.870 -0.119 0.000 1.219 81 L CA 0.845 55.651 54.840 -0.057 0.000 0.915 81 L CB 0.154 42.183 42.059 -0.050 0.000 1.160 81 L HN 0.551 nan 8.230 nan 0.000 0.494 82 D N 2.943 123.253 120.400 -0.151 0.000 2.248 82 D HA 0.292 4.928 4.640 -0.007 0.000 0.246 82 D C 0.901 177.033 176.300 -0.280 0.000 1.027 82 D CA 0.144 54.027 54.000 -0.195 0.000 0.853 82 D CB 2.150 42.863 40.800 -0.145 0.000 1.243 82 D HN 0.683 nan 8.370 nan 0.000 0.462 83 G N 3.104 111.654 108.800 -0.416 0.000 2.462 83 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.220 83 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.220 83 G C 0.882 175.725 174.900 -0.095 0.000 1.121 83 G CA 0.778 45.579 45.100 -0.499 0.000 0.758 83 G HN 0.424 nan 8.290 nan 0.000 0.559 87 D N 2.404 122.811 120.400 0.011 0.000 2.386 87 D HA 0.579 5.214 4.640 -0.007 0.000 0.247 87 D C -1.651 174.648 176.300 -0.001 0.000 1.336 87 D CA -0.091 53.923 54.000 0.023 0.000 0.976 87 D CB 2.033 42.848 40.800 0.026 0.000 1.257 87 D HN 0.140 nan 8.370 nan 0.000 0.570 88 V N 3.713 123.624 119.914 -0.004 0.000 2.588 88 V HA 0.459 4.575 4.120 -0.007 0.000 0.304 88 V C -0.377 175.691 176.094 -0.043 0.000 1.042 88 V CA -0.854 61.432 62.300 -0.023 0.000 0.877 88 V CB 2.108 33.924 31.823 -0.012 0.000 0.996 88 V HN 0.440 nan 8.190 nan 0.000 0.425 89 D N 4.059 124.434 120.400 -0.042 0.000 2.344 89 D HA 0.534 5.170 4.640 -0.007 0.000 0.239 89 D C -1.011 175.256 176.300 -0.055 0.000 1.064 89 D CA -0.272 53.699 54.000 -0.048 0.000 0.829 89 D CB 2.840 43.626 40.800 -0.022 0.000 1.129 89 D HN 0.331 nan 8.370 nan 0.000 0.506 90 L N 1.929 123.109 121.223 -0.071 0.000 2.365 90 L HA 0.435 4.770 4.340 -0.007 0.000 0.273 90 L C -1.084 175.719 176.870 -0.111 0.000 1.000 90 L CA -0.465 54.331 54.840 -0.074 0.000 0.819 90 L CB 1.635 43.657 42.059 -0.062 0.000 1.284 90 L HN 0.090 nan 8.230 nan 0.000 0.418 91 K N 6.402 126.740 120.400 -0.104 0.000 2.323 91 K HA 0.585 4.901 4.320 -0.007 0.000 0.259 91 K C -1.285 175.296 176.600 -0.032 0.000 0.947 91 K CA -0.720 55.480 56.287 -0.145 0.000 0.819 91 K CB 1.889 34.326 32.500 -0.106 0.000 1.109 91 K HN 0.456 nan 8.250 nan 0.000 0.429 92 I N 2.831 123.366 120.570 -0.058 0.000 2.404 92 I HA 0.301 4.467 4.170 -0.007 0.000 0.293 92 I C -0.220 175.881 176.117 -0.027 0.000 0.992 92 I CA -0.686 60.608 61.300 -0.010 0.000 1.149 92 I CB 1.608 39.604 38.000 -0.006 0.000 1.315 92 I HN 0.529 nan 8.210 nan 0.000 0.446 93 K N 6.870 127.260 120.400 -0.015 0.000 2.358 93 K HA 0.561 4.877 4.320 -0.007 0.000 0.260 93 K C -1.371 175.218 176.600 -0.018 0.000 0.956 93 K CA -0.531 55.713 56.287 -0.072 0.000 0.834 93 K CB 1.363 33.748 32.500 -0.192 0.000 1.102 93 K HN 0.404 nan 8.250 nan 0.000 0.431 94 I N 5.344 125.914 120.570 -0.000 0.000 2.420 94 I HA 0.179 4.345 4.170 -0.007 0.000 0.282 94 I C 0.293 176.418 176.117 0.013 0.000 1.019 94 I CA -0.397 60.914 61.300 0.019 0.000 1.130 94 I CB 0.400 38.428 38.000 0.046 0.000 1.262 94 I HN 0.893 nan 8.210 nan 0.000 0.454 95 N N 5.190 123.894 118.700 0.007 0.000 1.629 95 N HA -0.306 4.429 4.740 -0.007 0.000 0.153 95 N C 1.054 176.556 175.510 -0.014 0.000 0.652 95 N CA 2.248 55.301 53.050 0.004 0.000 1.156 95 N CB -0.633 37.863 38.487 0.016 0.000 1.324 95 N HN 0.763 nan 8.380 nan 0.000 0.449 96 K N 0.767 121.163 120.400 -0.008 0.000 2.372 96 K HA 0.251 4.567 4.320 -0.007 0.000 0.200 96 K C -0.293 176.302 176.600 -0.009 0.000 1.022 96 K CA 0.272 56.548 56.287 -0.018 0.000 1.125 96 K CB 0.341 32.835 32.500 -0.009 0.000 0.855 96 K HN 0.248 nan 8.250 nan 0.000 0.524 97 T N 1.860 116.420 114.554 0.010 0.000 2.771 97 T HA 0.287 4.633 4.350 -0.007 0.000 0.291 97 T C -0.704 174.027 174.700 0.052 0.000 0.954 97 T CA -0.457 61.677 62.100 0.056 0.000 1.045 97 T CB 1.695 70.609 68.868 0.076 0.000 0.917 97 T HN -0.051 nan 8.240 nan 0.000 0.484 98 V N 2.985 122.952 119.914 0.088 0.000 2.407 98 V HA 0.666 4.782 4.120 -0.007 0.000 0.291 98 V C 0.186 176.374 176.094 0.156 0.000 1.018 98 V CA -1.110 61.211 62.300 0.035 0.000 0.842 98 V CB 1.302 33.084 31.823 -0.068 0.000 0.996 98 V HN 1.052 nan 8.190 nan 0.000 0.426 99 A N 4.373 127.230 122.820 0.062 0.000 2.289 99 A HA 0.613 4.928 4.320 -0.007 0.000 0.298 99 A C -0.140 177.374 177.584 -0.116 0.000 1.208 99 A CA -0.439 51.539 52.037 -0.099 0.000 0.845 99 A CB 0.130 19.041 19.000 -0.148 0.000 1.125 99 A HN 0.914 nan 8.150 nan 0.000 0.517 100 H N 2.941 121.872 119.070 -0.232 0.000 2.556 100 H HA 0.436 4.988 4.556 -0.006 0.000 0.310 100 H C -1.020 174.178 175.328 -0.217 0.000 1.057 100 H CA -0.262 55.690 56.048 -0.161 0.000 1.264 100 H CB 0.980 30.673 29.762 -0.115 0.000 1.404 100 H HN 0.465 nan 8.280 nan 0.000 0.462 101 L N 2.931 124.086 121.223 -0.113 0.000 2.322 101 L HA 0.427 4.763 4.340 -0.007 0.000 0.269 101 L C -0.023 176.705 176.870 -0.236 0.000 1.012 101 L CA -0.746 53.984 54.840 -0.184 0.000 0.815 101 L CB 1.492 43.468 42.059 -0.137 0.000 1.295 101 L HN 0.399 nan 8.230 nan 0.000 0.438 102 K N 1.415 121.562 120.400 -0.421 0.000 2.427 102 K HA 0.723 5.039 4.320 -0.007 0.000 0.252 102 K C -1.812 174.596 176.600 -0.320 0.000 0.931 102 K CA -0.484 55.528 56.287 -0.459 0.000 0.793 102 K CB 1.673 33.679 32.500 -0.824 0.000 1.211 102 K HN 0.410 nan 8.250 nan 0.000 0.426 103 L N 4.256 125.407 121.223 -0.120 0.000 2.319 103 L HA 0.584 4.919 4.340 -0.007 0.000 0.281 103 L C -1.416 175.491 176.870 0.062 0.000 1.005 103 L CA 0.257 55.103 54.840 0.010 0.000 0.828 103 L CB 0.923 43.020 42.059 0.062 0.000 1.227 103 L HN 0.838 nan 8.230 nan 0.000 0.415 104 E N 3.507 123.792 120.200 0.142 0.000 2.412 104 E HA 0.238 4.584 4.350 -0.007 0.000 0.279 104 E C -1.720 175.016 176.600 0.227 0.000 0.984 104 E CA -0.952 55.553 56.400 0.175 0.000 0.788 104 E CB 1.128 30.932 29.700 0.173 0.000 1.277 104 E HN 0.421 nan 8.360 nan 0.000 0.455 105 Y N 2.745 123.097 120.300 0.087 0.000 2.402 105 Y HA 0.267 4.813 4.550 -0.007 0.000 0.333 105 Y C -0.533 175.424 175.900 0.096 0.000 1.076 105 Y CA -0.682 57.467 58.100 0.081 0.000 1.299 105 Y CB 0.621 39.113 38.460 0.052 0.000 1.197 105 Y HN 0.409 nan 8.280 nan 0.000 0.517 106 I N 10.304 130.621 120.570 -0.423 0.000 2.337 106 I HA 0.196 4.362 4.170 -0.007 0.000 0.285 106 I C -1.921 173.764 176.117 -0.721 0.000 1.041 106 I CA -2.454 58.609 61.300 -0.395 0.000 1.199 106 I CB 0.974 38.898 38.000 -0.126 0.000 1.370 106 I HN 0.534 nan 8.210 nan 0.000 0.470 107 P HA -0.145 nan 4.420 nan 0.000 0.216 107 P C 1.148 178.332 177.300 -0.193 0.000 1.150 107 P CA 1.335 64.159 63.100 -0.461 0.000 0.837 107 P CB 0.462 32.086 31.700 -0.126 0.000 0.786 108 E N -0.430 119.684 120.200 -0.144 0.000 2.209 108 E HA -0.142 4.204 4.350 -0.007 0.000 0.196 108 E C 1.622 178.188 176.600 -0.056 0.000 0.993 108 E CA 1.045 57.400 56.400 -0.075 0.000 0.819 108 E CB -0.787 28.872 29.700 -0.068 0.000 0.745 108 E HN 0.470 nan 8.360 nan 0.000 0.477 109 I N -3.213 117.315 120.570 -0.069 0.000 4.050 109 I HA 0.308 4.473 4.170 -0.007 0.000 0.327 109 I C -0.226 175.928 176.117 0.062 0.000 1.473 109 I CA -0.311 60.979 61.300 -0.016 0.000 1.124 109 I CB 0.314 38.289 38.000 -0.041 0.000 1.129 109 I HN -0.212 nan 8.210 nan 0.000 0.428 110 D N 2.292 122.705 120.400 0.021 0.000 2.704 110 D HA -0.314 4.322 4.640 -0.007 0.000 0.232 110 D C -1.007 175.511 176.300 0.363 0.000 1.183 110 D CA 1.216 55.330 54.000 0.191 0.000 0.647 110 D CB -1.015 39.920 40.800 0.224 0.000 1.013 110 D HN 0.681 nan 8.370 nan 0.000 0.415 111 Y N -0.448 119.896 120.300 0.074 0.000 2.433 111 Y HA 0.472 5.018 4.550 -0.006 0.000 0.337 111 Y C -2.452 173.571 175.900 0.204 0.000 1.026 111 Y CA -2.156 56.030 58.100 0.144 0.000 1.037 111 Y CB 2.036 40.526 38.460 0.051 0.000 1.245 111 Y HN -0.080 nan 8.280 nan 0.000 0.443 112 P HA 0.165 nan 4.420 nan 0.000 0.274 112 P C -0.866 176.358 177.300 -0.127 0.000 1.470 112 P CA 0.040 63.140 63.100 0.001 0.000 1.001 112 P CB 0.968 32.744 31.700 0.128 0.000 1.332 116 V N 2.516 122.512 119.914 0.137 0.000 2.350 116 V HA 0.293 4.409 4.120 -0.007 0.000 0.276 116 V C 0.685 176.809 176.094 0.049 0.000 1.028 116 V CA -0.437 61.835 62.300 -0.046 0.000 0.860 116 V CB 1.048 32.794 31.823 -0.129 0.000 0.990 116 V HN 0.847 nan 8.190 nan 0.000 0.453 117 K N 4.644 124.996 120.400 -0.079 0.000 2.007 117 K HA 0.018 4.333 4.320 -0.007 0.000 0.206 117 K C 0.618 177.212 176.600 -0.012 0.000 1.047 117 K CA 1.458 57.764 56.287 0.032 0.000 0.937 117 K CB 0.177 32.656 32.500 -0.035 0.000 0.718 117 K HN 0.816 nan 8.250 nan 0.000 0.438 118 K N -2.272 118.049 120.400 -0.132 0.000 2.658 118 K HA 0.241 4.556 4.320 -0.007 0.000 0.293 118 K C -1.361 175.086 176.600 -0.255 0.000 1.026 118 K CA -0.878 55.327 56.287 -0.137 0.000 0.871 118 K CB 0.599 33.014 32.500 -0.141 0.000 1.524 118 K HN -0.140 nan 8.250 nan 0.000 0.400 119 F N 0.919 120.887 119.950 0.030 0.000 2.492 119 F HA 0.399 4.922 4.527 -0.007 0.000 0.327 119 F C -0.299 175.519 175.800 0.029 0.000 1.079 119 F CA -0.590 57.450 58.000 0.067 0.000 0.967 119 F CB 2.268 41.298 39.000 0.049 0.000 1.169 119 F HN 0.436 nan 8.300 nan 0.000 0.472 120 E N 2.228 122.587 120.200 0.264 0.000 2.145 120 E HA 0.399 4.744 4.350 -0.007 0.000 0.270 120 E C -0.982 175.701 176.600 0.139 0.000 0.906 120 E CA -0.749 55.743 56.400 0.155 0.000 0.761 120 E CB 1.803 31.582 29.700 0.132 0.000 1.116 120 E HN 0.637 nan 8.360 nan 0.000 0.408 121 E N 0.000 120.252 120.200 0.087 0.000 2.725 121 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 121 E CA 0.000 56.427 56.400 0.046 0.000 0.976 121 E CB 0.000 29.710 29.700 0.017 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440