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 3c9p_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXSQKLYNX KFAAVYLALI AKVERKGGKA ESVHQVTSWL TGYEVSDVLA DATA SEQUENCE CLDRDVTYGD FFRQAPYYVP ERIAITGKIC GVRIEEIDDP LXQEIRRLDK DATA SEQUENCE LVDWLAKGKT SQQVLEKYEK HK 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.488 175.510 -0.036 0.000 1.280 -1 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 -1 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 3 Q N 0.416 119.957 119.800 -0.431 0.000 2.437 3 Q HA 0.025 4.362 4.340 -0.005 0.000 0.210 3 Q C 1.416 177.126 176.000 -0.483 0.000 0.972 3 Q CA 0.790 56.094 55.803 -0.830 0.000 0.903 3 Q CB -0.359 28.066 28.738 -0.522 0.000 0.967 3 Q HN 0.578 nan 8.270 nan 0.000 0.486 4 K N 0.579 120.838 120.400 -0.234 0.000 2.160 4 K HA -0.198 4.119 4.320 -0.005 0.000 0.206 4 K C 1.952 178.520 176.600 -0.053 0.000 1.047 4 K CA 0.959 57.186 56.287 -0.101 0.000 0.930 4 K CB -0.193 32.267 32.500 -0.067 0.000 0.720 4 K HN 0.109 nan 8.250 nan 0.000 0.450 5 L N 0.576 121.746 121.223 -0.090 0.000 2.081 5 L HA -0.220 4.117 4.340 -0.005 0.000 0.212 5 L C 1.842 178.876 176.870 0.272 0.000 1.080 5 L CA 1.759 56.632 54.840 0.055 0.000 0.754 5 L CB -0.564 41.538 42.059 0.072 0.000 0.893 5 L HN 0.160 nan 8.230 nan 0.000 0.433 6 Y N -0.347 120.040 120.300 0.145 0.000 2.315 6 Y HA -0.111 4.436 4.550 -0.004 0.000 0.288 6 Y C 1.568 177.579 175.900 0.184 0.000 1.154 6 Y CA -0.061 58.147 58.100 0.180 0.000 1.229 6 Y CB -1.223 37.310 38.460 0.122 0.000 0.980 6 Y HN 0.342 nan 8.280 nan 0.000 0.540 10 F N 2.973 123.030 119.950 0.179 0.000 2.087 10 F HA -0.307 4.218 4.527 -0.004 0.000 0.299 10 F C 1.846 177.720 175.800 0.123 0.000 1.100 10 F CA 2.781 60.910 58.000 0.216 0.000 1.226 10 F CB -0.011 39.032 39.000 0.071 0.000 0.983 10 F HN 0.735 nan 8.300 nan 0.000 0.479 11 A N 0.464 123.256 122.820 -0.047 0.000 1.858 11 A HA -0.040 4.278 4.320 -0.005 0.000 0.216 11 A C 2.459 179.936 177.584 -0.178 0.000 1.190 11 A CA 2.072 54.016 52.037 -0.153 0.000 0.617 11 A CB -1.679 17.355 19.000 0.057 0.000 0.827 11 A HN 0.584 nan 8.150 nan 0.000 0.443 12 A N -0.539 122.218 122.820 -0.104 0.000 1.883 12 A HA -0.036 4.281 4.320 -0.005 0.000 0.217 12 A C 2.249 179.726 177.584 -0.178 0.000 1.186 12 A CA 1.952 53.924 52.037 -0.109 0.000 0.624 12 A CB -1.057 17.903 19.000 -0.067 0.000 0.822 12 A HN 0.433 nan 8.150 nan 0.000 0.444 13 V N -1.571 118.197 119.914 -0.245 0.000 2.295 13 V HA -0.287 3.830 4.120 -0.005 0.000 0.246 13 V C 2.376 178.260 176.094 -0.350 0.000 1.049 13 V CA 2.205 64.273 62.300 -0.387 0.000 1.024 13 V CB -1.044 30.338 31.823 -0.736 0.000 0.648 13 V HN 0.698 nan 8.190 nan 0.000 0.447 14 Y N 0.373 120.352 120.300 -0.535 0.000 2.200 14 Y HA -0.152 4.395 4.550 -0.004 0.000 0.290 14 Y C 2.198 177.948 175.900 -0.250 0.000 1.137 14 Y CA 1.459 59.295 58.100 -0.439 0.000 1.163 14 Y CB -0.230 37.647 38.460 -0.973 0.000 0.988 14 Y HN 0.137 nan 8.280 nan 0.000 0.518 15 L N -0.581 120.510 121.223 -0.220 0.000 2.131 15 L HA -0.202 4.135 4.340 -0.005 0.000 0.210 15 L C 2.704 179.461 176.870 -0.189 0.000 1.092 15 L CA 1.020 55.750 54.840 -0.183 0.000 0.759 15 L CB -0.891 41.115 42.059 -0.088 0.000 0.903 15 L HN 0.300 nan 8.230 nan 0.000 0.435 16 A N 0.160 122.869 122.820 -0.184 0.000 1.930 16 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 16 A C 2.267 179.751 177.584 -0.165 0.000 1.175 16 A CA 1.209 53.152 52.037 -0.156 0.000 0.627 16 A CB -0.560 18.352 19.000 -0.147 0.000 0.815 16 A HN 0.338 nan 8.150 nan 0.000 0.443 17 L N -0.657 120.439 121.223 -0.212 0.000 2.012 17 L HA -0.220 4.117 4.340 -0.005 0.000 0.210 17 L C 2.518 179.262 176.870 -0.210 0.000 1.073 17 L CA 1.570 56.295 54.840 -0.191 0.000 0.748 17 L CB -0.589 41.343 42.059 -0.211 0.000 0.891 17 L HN 0.378 nan 8.230 nan 0.000 0.431 18 I N -0.136 120.251 120.570 -0.306 0.000 2.208 18 I HA -0.317 3.851 4.170 -0.005 0.000 0.245 18 I C 2.802 178.831 176.117 -0.147 0.000 1.097 18 I CA 1.274 62.427 61.300 -0.245 0.000 1.363 18 I CB -0.449 37.391 38.000 -0.266 0.000 1.051 18 I HN 0.224 nan 8.210 nan 0.000 0.413 19 A N 0.430 123.173 122.820 -0.129 0.000 1.902 19 A HA -0.273 4.045 4.320 -0.005 0.000 0.217 19 A C 2.391 179.930 177.584 -0.074 0.000 1.181 19 A CA 1.888 53.872 52.037 -0.088 0.000 0.623 19 A CB -0.555 18.397 19.000 -0.080 0.000 0.818 19 A HN 0.342 nan 8.150 nan 0.000 0.443 20 K N -0.351 120.000 120.400 -0.080 0.000 2.032 20 K HA -0.129 4.188 4.320 -0.005 0.000 0.209 20 K C 1.855 178.424 176.600 -0.051 0.000 1.048 20 K CA 1.812 58.062 56.287 -0.061 0.000 0.927 20 K CB -0.282 32.181 32.500 -0.061 0.000 0.712 20 K HN 0.273 nan 8.250 nan 0.000 0.441 21 V N 1.514 121.392 119.914 -0.060 0.000 2.358 21 V HA -0.198 3.920 4.120 -0.005 0.000 0.246 21 V C 2.005 178.075 176.094 -0.041 0.000 1.047 21 V CA 1.788 64.062 62.300 -0.045 0.000 1.035 21 V CB -0.389 31.403 31.823 -0.053 0.000 0.658 21 V HN 0.376 nan 8.190 nan 0.000 0.452 22 E N -0.099 120.069 120.200 -0.053 0.000 2.106 22 E HA -0.192 4.155 4.350 -0.005 0.000 0.192 22 E C 2.435 179.017 176.600 -0.031 0.000 0.984 22 E CA 0.855 57.230 56.400 -0.041 0.000 0.806 22 E CB -0.180 29.494 29.700 -0.045 0.000 0.750 22 E HN 0.502 nan 8.360 nan 0.000 0.458 23 R N 0.600 121.080 120.500 -0.033 0.000 2.159 23 R HA -0.072 4.265 4.340 -0.005 0.000 0.237 23 R C 1.130 177.417 176.300 -0.020 0.000 1.131 23 R CA 0.791 56.875 56.100 -0.027 0.000 0.982 23 R CB 0.118 30.400 30.300 -0.030 0.000 0.868 23 R HN -0.079 nan 8.270 nan 0.000 0.453 24 K N -0.623 119.766 120.400 -0.019 0.000 2.437 24 K HA 0.171 4.488 4.320 -0.005 0.000 0.205 24 K C 0.751 177.347 176.600 -0.006 0.000 1.026 24 K CA 0.455 56.736 56.287 -0.011 0.000 1.153 24 K CB 1.073 33.568 32.500 -0.009 0.000 0.863 24 K HN 0.343 nan 8.250 nan 0.000 0.502 25 G N 0.613 109.407 108.800 -0.010 0.000 2.179 25 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.260 25 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.260 25 G C 0.584 175.480 174.900 -0.006 0.000 0.977 25 G CA 0.144 45.240 45.100 -0.007 0.000 0.641 25 G HN 0.552 nan 8.290 nan 0.000 0.533 26 G N -0.550 108.245 108.800 -0.009 0.000 2.535 26 G HA2 0.592 4.550 3.960 -0.005 0.000 0.282 26 G HA3 0.592 4.550 3.960 -0.005 0.000 0.282 26 G C -0.067 174.818 174.900 -0.024 0.000 1.350 26 G CA -0.313 44.781 45.100 -0.011 0.000 1.039 26 G HN 0.503 nan 8.290 nan 0.000 0.509 27 K N -0.496 119.884 120.400 -0.032 0.000 2.316 27 K HA 0.533 4.850 4.320 -0.005 0.000 0.251 27 K C 0.867 177.409 176.600 -0.097 0.000 0.934 27 K CA -0.449 55.810 56.287 -0.046 0.000 0.802 27 K CB 2.316 34.800 32.500 -0.027 0.000 1.171 27 K HN 0.362 nan 8.250 nan 0.000 0.426 28 A N 1.750 124.495 122.820 -0.125 0.000 1.917 28 A HA -0.247 4.071 4.320 -0.005 0.000 0.219 28 A C 2.069 179.352 177.584 -0.502 0.000 1.182 28 A CA 2.056 53.936 52.037 -0.263 0.000 0.633 28 A CB -0.454 18.456 19.000 -0.151 0.000 0.819 28 A HN 0.899 nan 8.150 nan 0.000 0.448 29 E N 0.745 120.794 120.200 -0.252 0.000 2.118 29 E HA -0.178 4.169 4.350 -0.005 0.000 0.195 29 E C 2.219 178.769 176.600 -0.084 0.000 0.992 29 E CA 1.815 58.141 56.400 -0.122 0.000 0.804 29 E CB -0.351 29.375 29.700 0.045 0.000 0.741 29 E HN 0.738 nan 8.360 nan 0.000 0.458 30 S N -1.117 114.540 115.700 -0.072 0.000 2.402 30 S HA -0.113 4.354 4.470 -0.005 0.000 0.229 30 S C 2.104 176.717 174.600 0.023 0.000 1.021 30 S CA 1.106 59.303 58.200 -0.004 0.000 0.974 30 S CB -0.546 62.654 63.200 0.001 0.000 0.800 30 S HN 0.122 nan 8.310 nan 0.000 0.484 31 V N 2.617 122.497 119.914 -0.058 0.000 2.295 31 V HA -0.171 3.947 4.120 -0.005 0.000 0.246 31 V C 2.736 178.962 176.094 0.219 0.000 1.049 31 V CA 2.041 64.353 62.300 0.019 0.000 1.024 31 V CB -1.073 30.662 31.823 -0.147 0.000 0.648 31 V HN 0.571 nan 8.190 nan 0.000 0.447 32 H N 0.074 119.301 119.070 0.262 0.000 2.352 32 H HA -0.143 4.410 4.556 -0.004 0.000 0.299 32 H C 2.465 177.943 175.328 0.251 0.000 1.097 32 H CA 1.632 57.865 56.048 0.309 0.000 1.311 32 H CB -0.501 29.398 29.762 0.227 0.000 1.377 32 H HN 0.423 nan 8.280 nan 0.000 0.504 33 Q N 0.521 120.502 119.800 0.301 0.000 2.050 33 Q HA -0.088 4.250 4.340 -0.005 0.000 0.202 33 Q C 2.695 178.861 176.000 0.277 0.000 0.980 33 Q CA 1.613 57.560 55.803 0.240 0.000 0.840 33 Q CB -0.789 28.042 28.738 0.154 0.000 0.898 33 Q HN 0.552 nan 8.270 nan 0.000 0.424 34 V N -1.963 118.111 119.914 0.266 0.000 2.548 34 V HA -0.117 4.000 4.120 -0.005 0.000 0.249 34 V C 2.000 178.361 176.094 0.445 0.000 1.055 34 V CA 1.915 64.415 62.300 0.333 0.000 1.065 34 V CB -1.132 30.849 31.823 0.264 0.000 0.681 34 V HN 0.141 nan 8.190 nan 0.000 0.462 35 T N 0.423 115.230 114.554 0.421 0.000 2.737 35 T HA -0.174 4.174 4.350 -0.005 0.000 0.265 35 T C 2.121 177.031 174.700 0.350 0.000 1.038 35 T CA 2.126 64.489 62.100 0.438 0.000 1.144 35 T CB -0.463 68.718 68.868 0.521 0.000 0.866 35 T HN 0.636 nan 8.240 nan 0.000 0.434 36 S N -0.147 115.748 115.700 0.326 0.000 2.359 36 S HA -0.182 4.285 4.470 -0.005 0.000 0.224 36 S C 1.765 176.497 174.600 0.220 0.000 1.035 36 S CA 1.769 60.115 58.200 0.244 0.000 1.018 36 S CB -0.618 62.719 63.200 0.228 0.000 0.876 36 S HN 0.683 nan 8.310 nan 0.000 0.448 37 W N 1.671 123.039 121.300 0.114 0.000 2.335 37 W HA -0.129 4.528 4.660 -0.005 0.000 0.311 37 W C 1.977 178.551 176.519 0.092 0.000 1.213 37 W CA 1.647 59.050 57.345 0.095 0.000 1.274 37 W CB -0.837 28.692 29.460 0.114 0.000 1.148 37 W HN 0.395 nan 8.180 nan 0.000 0.498 38 L N 0.985 122.302 121.223 0.156 0.000 2.017 38 L HA -0.128 4.210 4.340 -0.005 0.000 0.208 38 L C 2.560 179.335 176.870 -0.157 0.000 1.073 38 L CA 3.193 58.001 54.840 -0.053 0.000 0.745 38 L CB -1.346 40.883 42.059 0.285 0.000 0.894 38 L HN 0.209 nan 8.230 nan 0.000 0.432 39 T N -4.817 109.622 114.554 -0.191 0.000 3.037 39 T HA 0.348 4.696 4.350 -0.005 0.000 0.252 39 T C 1.559 175.891 174.700 -0.612 0.000 1.073 39 T CA 0.447 62.194 62.100 -0.589 0.000 1.091 39 T CB 0.135 68.697 68.868 -0.510 0.000 0.935 39 T HN 0.638 nan 8.240 nan 0.000 0.488 40 G N 0.428 109.035 108.800 -0.322 0.000 2.199 40 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.254 40 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.254 40 G C -0.082 174.678 174.900 -0.233 0.000 0.982 40 G CA -0.009 44.938 45.100 -0.255 0.000 0.632 40 G HN 0.585 nan 8.290 nan 0.000 0.529 41 Y N 2.187 122.342 120.300 -0.242 0.000 2.597 41 Y HA 0.382 4.929 4.550 -0.005 0.000 0.336 41 Y C 1.194 177.036 175.900 -0.095 0.000 1.216 41 Y CA -0.232 57.745 58.100 -0.205 0.000 1.463 41 Y CB 0.503 38.811 38.460 -0.253 0.000 1.303 41 Y HN 0.136 nan 8.280 nan 0.000 0.576 42 E N 1.853 122.118 120.200 0.109 0.000 2.398 42 E HA 0.006 4.354 4.350 -0.005 0.000 0.263 42 E C 1.146 177.785 176.600 0.065 0.000 1.046 42 E CA -0.018 56.421 56.400 0.065 0.000 0.908 42 E CB 1.049 30.767 29.700 0.030 0.000 0.963 42 E HN 0.544 nan 8.360 nan 0.000 0.431 43 V N 2.424 122.379 119.914 0.068 0.000 2.380 43 V HA -0.324 3.794 4.120 -0.005 0.000 0.251 43 V C 2.305 178.378 176.094 -0.034 0.000 1.063 43 V CA 2.508 64.836 62.300 0.047 0.000 1.055 43 V CB -0.756 31.117 31.823 0.083 0.000 0.657 43 V HN 0.714 nan 8.190 nan 0.000 0.455 44 S N -0.467 115.221 115.700 -0.021 0.000 2.402 44 S HA -0.224 4.244 4.470 -0.005 0.000 0.229 44 S C 1.632 176.193 174.600 -0.066 0.000 1.021 44 S CA 1.431 59.605 58.200 -0.043 0.000 0.974 44 S CB -0.481 62.707 63.200 -0.021 0.000 0.800 44 S HN 0.592 nan 8.310 nan 0.000 0.484 45 D N 1.822 122.187 120.400 -0.059 0.000 2.097 45 D HA -0.045 4.592 4.640 -0.005 0.000 0.195 45 D C 2.196 178.355 176.300 -0.236 0.000 0.989 45 D CA 1.188 55.122 54.000 -0.110 0.000 0.827 45 D CB -0.652 40.136 40.800 -0.020 0.000 0.966 45 D HN 0.337 nan 8.370 nan 0.000 0.456 46 V N 1.315 121.096 119.914 -0.220 0.000 2.287 46 V HA -0.228 3.889 4.120 -0.005 0.000 0.248 46 V C 2.687 178.646 176.094 -0.225 0.000 1.053 46 V CA 1.231 63.367 62.300 -0.274 0.000 1.027 46 V CB -0.543 31.182 31.823 -0.162 0.000 0.646 46 V HN 0.207 nan 8.190 nan 0.000 0.447 47 L N 0.042 121.158 121.223 -0.179 0.000 2.083 47 L HA -0.144 4.194 4.340 -0.005 0.000 0.209 47 L C 2.735 179.565 176.870 -0.067 0.000 1.083 47 L CA 1.443 56.209 54.840 -0.123 0.000 0.752 47 L CB -0.836 41.136 42.059 -0.145 0.000 0.899 47 L HN 0.378 nan 8.230 nan 0.000 0.433 48 A N -0.750 122.016 122.820 -0.089 0.000 1.933 48 A HA -0.225 4.092 4.320 -0.005 0.000 0.218 48 A C 2.342 179.887 177.584 -0.064 0.000 1.175 48 A CA 1.759 53.756 52.037 -0.066 0.000 0.628 48 A CB -1.098 17.858 19.000 -0.073 0.000 0.814 48 A HN 0.552 nan 8.150 nan 0.000 0.444 49 C N -0.548 118.675 119.300 -0.128 0.000 2.419 49 C HA 0.004 4.461 4.460 -0.005 0.000 0.283 49 C C 2.459 177.509 174.990 0.101 0.000 1.373 49 C CA 0.686 59.617 59.018 -0.144 0.000 1.781 49 C CB -1.583 25.813 27.740 -0.574 0.000 1.886 49 C HN 0.619 nan 8.230 nan 0.000 0.520 50 L N 0.476 121.788 121.223 0.148 0.000 2.191 50 L HA -0.124 4.213 4.340 -0.005 0.000 0.212 50 L C 1.735 178.666 176.870 0.102 0.000 1.103 50 L CA 1.458 56.400 54.840 0.169 0.000 0.769 50 L CB -0.468 41.664 42.059 0.122 0.000 0.908 50 L HN 0.291 nan 8.230 nan 0.000 0.438 51 D N -0.394 120.042 120.400 0.061 0.000 2.388 51 D HA 0.081 4.718 4.640 -0.005 0.000 0.221 51 D C 0.452 176.776 176.300 0.039 0.000 1.133 51 D CA -0.005 54.021 54.000 0.042 0.000 0.831 51 D CB 0.402 41.216 40.800 0.023 0.000 0.962 51 D HN 0.077 nan 8.370 nan 0.000 0.502 52 R N -0.550 119.982 120.500 0.054 0.000 2.832 52 R HA 0.297 4.635 4.340 -0.005 0.000 0.271 52 R C -0.123 176.225 176.300 0.081 0.000 0.996 52 R CA -0.746 55.382 56.100 0.048 0.000 0.977 52 R CB 1.113 31.424 30.300 0.017 0.000 1.168 52 R HN -0.165 nan 8.270 nan 0.000 0.482 53 D N 0.624 121.066 120.400 0.071 0.000 2.340 53 D HA 0.003 4.640 4.640 -0.005 0.000 0.220 53 D C 0.144 176.511 176.300 0.111 0.000 1.039 53 D CA 0.199 54.249 54.000 0.085 0.000 0.866 53 D CB 0.301 41.139 40.800 0.062 0.000 0.913 53 D HN 0.081 nan 8.370 nan 0.000 0.523 54 V N 1.489 121.471 119.914 0.113 0.000 2.814 54 V HA 0.010 4.127 4.120 -0.005 0.000 0.307 54 V C 0.788 177.014 176.094 0.221 0.000 1.089 54 V CA 0.332 62.709 62.300 0.129 0.000 1.212 54 V CB 0.799 32.664 31.823 0.070 0.000 0.912 54 V HN 0.347 nan 8.190 nan 0.000 0.497 55 T N 4.233 118.922 114.554 0.224 0.000 2.882 55 T HA 0.180 4.528 4.350 -0.005 0.000 0.287 55 T C 0.702 175.666 174.700 0.439 0.000 1.014 55 T CA 0.244 62.524 62.100 0.300 0.000 1.049 55 T CB 0.596 69.615 68.868 0.251 0.000 1.001 55 T HN 0.653 nan 8.240 nan 0.000 0.525 56 Y N 2.300 122.816 120.300 0.360 0.000 2.165 56 Y HA 0.010 4.557 4.550 -0.005 0.000 0.286 56 Y C 2.529 178.747 175.900 0.530 0.000 1.155 56 Y CA 2.148 60.544 58.100 0.492 0.000 1.164 56 Y CB -0.979 37.702 38.460 0.368 0.000 0.978 56 Y HN 0.885 nan 8.280 nan 0.000 0.513 57 G N -0.669 108.386 108.800 0.426 0.000 2.418 57 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.217 57 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.217 57 G C 1.377 176.380 174.900 0.171 0.000 1.158 57 G CA 1.153 46.371 45.100 0.198 0.000 0.771 57 G HN 0.336 nan 8.290 nan 0.000 0.545 58 D N -0.325 120.191 120.400 0.193 0.000 2.178 58 D HA -0.060 4.577 4.640 -0.005 0.000 0.202 58 D C 1.889 178.257 176.300 0.113 0.000 0.974 58 D CA 0.178 54.253 54.000 0.125 0.000 0.841 58 D CB -0.272 40.594 40.800 0.111 0.000 0.953 58 D HN 0.283 nan 8.370 nan 0.000 0.478 59 F N 0.501 120.446 119.950 -0.009 0.000 2.069 59 F HA -0.240 4.284 4.527 -0.005 0.000 0.298 59 F C 1.947 177.681 175.800 -0.110 0.000 1.113 59 F CA 1.462 59.354 58.000 -0.180 0.000 1.214 59 F CB -0.428 38.334 39.000 -0.397 0.000 0.978 59 F HN -0.143 nan 8.300 nan 0.000 0.474 60 F N 0.574 120.550 119.950 0.043 0.000 2.186 60 F HA -0.087 4.438 4.527 -0.003 0.000 0.299 60 F C 2.500 178.288 175.800 -0.020 0.000 1.090 60 F CA 1.495 59.498 58.000 0.006 0.000 1.307 60 F CB -0.678 38.347 39.000 0.042 0.000 1.019 60 F HN -0.167 nan 8.300 nan 0.000 0.489 61 R N -0.111 120.450 120.500 0.103 0.000 2.120 61 R HA -0.141 4.197 4.340 -0.005 0.000 0.234 61 R C 1.446 177.721 176.300 -0.041 0.000 1.123 61 R CA 1.224 57.338 56.100 0.024 0.000 0.975 61 R CB -0.380 29.917 30.300 -0.006 0.000 0.866 61 R HN 0.409 nan 8.270 nan 0.000 0.446 62 Q N -0.093 119.640 119.800 -0.111 0.000 2.220 62 Q HA 0.260 4.598 4.340 -0.005 0.000 0.205 62 Q C -0.384 175.355 176.000 -0.435 0.000 0.865 62 Q CA -0.444 55.247 55.803 -0.187 0.000 0.960 62 Q CB 1.286 29.959 28.738 -0.108 0.000 1.097 62 Q HN 0.196 nan 8.270 nan 0.000 0.493 63 A N 2.434 124.880 122.820 -0.623 0.000 2.567 63 A HA 0.043 4.361 4.320 -0.005 0.000 0.240 63 A C -1.432 175.614 177.584 -0.898 0.000 1.053 63 A CA -0.879 50.441 52.037 -1.195 0.000 0.755 63 A CB 0.091 18.287 19.000 -1.341 0.000 0.978 63 A HN 0.095 nan 8.150 nan 0.000 0.507 64 P HA -0.042 nan 4.420 nan 0.000 0.220 64 P C -0.255 176.871 177.300 -0.290 0.000 1.152 64 P CA 1.434 64.238 63.100 -0.494 0.000 0.812 64 P CB 0.122 31.573 31.700 -0.414 0.000 0.792 65 Y N -1.314 118.674 120.300 -0.520 0.000 2.323 65 Y HA 0.288 4.835 4.550 -0.005 0.000 0.333 65 Y C -1.003 174.678 175.900 -0.365 0.000 1.173 65 Y CA -1.201 56.697 58.100 -0.337 0.000 1.342 65 Y CB -0.103 38.206 38.460 -0.252 0.000 1.168 65 Y HN -0.275 nan 8.280 nan 0.000 0.464 66 Y N 3.142 123.283 120.300 -0.265 0.000 2.526 66 Y HA 0.241 4.788 4.550 -0.004 0.000 0.330 66 Y C 0.517 176.313 175.900 -0.173 0.000 1.156 66 Y CA 0.323 58.295 58.100 -0.214 0.000 1.419 66 Y CB 0.771 39.106 38.460 -0.207 0.000 1.250 66 Y HN 0.358 nan 8.280 nan 0.000 0.540 67 V N 7.468 127.318 119.914 -0.107 0.000 2.637 67 V HA 0.046 4.163 4.120 -0.005 0.000 0.296 67 V C -1.630 174.381 176.094 -0.138 0.000 1.046 67 V CA -1.605 60.562 62.300 -0.222 0.000 1.066 67 V CB 1.410 32.782 31.823 -0.751 0.000 0.968 67 V HN 0.673 nan 8.190 nan 0.000 0.483 68 P HA -0.113 nan 4.420 nan 0.000 0.216 68 P C 1.031 178.332 177.300 0.001 0.000 1.150 68 P CA 1.076 64.170 63.100 -0.009 0.000 0.837 68 P CB 0.264 31.984 31.700 0.033 0.000 0.786 69 E N -0.767 119.444 120.200 0.019 0.000 2.516 69 E HA -0.124 4.223 4.350 -0.005 0.000 0.199 69 E C 1.898 178.585 176.600 0.146 0.000 1.069 69 E CA 0.304 56.789 56.400 0.142 0.000 0.876 69 E CB -0.681 29.218 29.700 0.331 0.000 0.843 69 E HN 0.392 nan 8.360 nan 0.000 0.530 70 R N 0.498 120.993 120.500 -0.008 0.000 2.237 70 R HA -0.060 4.277 4.340 -0.005 0.000 0.219 70 R C 1.250 177.554 176.300 0.006 0.000 1.080 70 R CA 0.775 56.868 56.100 -0.011 0.000 0.995 70 R CB -0.213 30.047 30.300 -0.066 0.000 0.875 70 R HN 0.090 nan 8.270 nan 0.000 0.462 71 I N 1.963 122.545 120.570 0.019 0.000 2.454 71 I HA -0.121 4.046 4.170 -0.005 0.000 0.254 71 I C 2.308 178.466 176.117 0.069 0.000 1.156 71 I CA 1.090 62.405 61.300 0.025 0.000 1.433 71 I CB -1.236 36.776 38.000 0.020 0.000 1.082 71 I HN 0.314 nan 8.210 nan 0.000 0.432 72 A N 0.537 123.431 122.820 0.122 0.000 2.206 72 A HA 0.068 4.385 4.320 -0.005 0.000 0.211 72 A C 1.393 179.134 177.584 0.262 0.000 1.158 72 A CA -0.001 52.163 52.037 0.211 0.000 0.761 72 A CB -0.698 18.481 19.000 0.299 0.000 0.801 72 A HN 0.351 nan 8.150 nan 0.000 0.473 73 I N 2.769 123.358 120.570 0.032 0.000 2.349 73 I HA 0.057 4.224 4.170 -0.005 0.000 0.302 73 I C 0.732 176.904 176.117 0.092 0.000 1.180 73 I CA -0.027 61.219 61.300 -0.091 0.000 1.405 73 I CB -0.419 37.404 38.000 -0.295 0.000 1.474 73 I HN 0.287 nan 8.210 nan 0.000 0.632 74 T N 1.543 116.218 114.554 0.201 0.000 2.938 74 T HA 0.936 5.283 4.350 -0.005 0.000 0.285 74 T C 0.284 175.076 174.700 0.154 0.000 1.028 74 T CA -0.187 62.000 62.100 0.145 0.000 1.005 74 T CB 2.181 71.130 68.868 0.134 0.000 1.157 74 T HN 0.803 nan 8.240 nan 0.000 0.550 75 G N 0.470 109.330 108.800 0.100 0.000 2.466 75 G HA2 0.126 4.084 3.960 -0.005 0.000 0.316 75 G HA3 0.126 4.084 3.960 -0.005 0.000 0.316 75 G C -1.448 173.477 174.900 0.042 0.000 1.270 75 G CA -0.917 44.230 45.100 0.078 0.000 0.982 75 G HN 0.795 nan 8.290 nan 0.000 0.506 76 K N -0.501 119.909 120.400 0.015 0.000 2.138 76 K HA 0.837 5.154 4.320 -0.005 0.000 0.263 76 K C -0.616 175.968 176.600 -0.026 0.000 0.965 76 K CA -0.638 55.646 56.287 -0.005 0.000 0.868 76 K CB 2.029 34.521 32.500 -0.012 0.000 1.083 76 K HN 0.791 nan 8.250 nan 0.000 0.443 77 I N 0.037 120.594 120.570 -0.021 0.000 2.828 77 I HA 0.102 4.269 4.170 -0.005 0.000 0.295 77 I C -0.611 175.494 176.117 -0.019 0.000 1.459 77 I CA -0.218 61.063 61.300 -0.031 0.000 1.015 77 I CB 1.426 39.413 38.000 -0.022 0.000 1.345 77 I HN 0.837 nan 8.210 nan 0.000 0.449 78 C N 5.231 124.516 119.300 -0.025 0.000 4.185 78 C HA 0.020 4.477 4.460 -0.005 0.000 0.297 78 C C 1.569 176.548 174.990 -0.018 0.000 1.463 78 C CA 1.020 60.026 59.018 -0.020 0.000 2.032 78 C CB -2.776 24.958 27.740 -0.010 0.000 1.282 78 C HN 1.921 nan 8.230 nan 0.000 0.770 79 G N -2.117 106.672 108.800 -0.020 0.000 2.195 79 G HA2 0.009 3.966 3.960 -0.005 0.000 0.246 79 G HA3 0.009 3.966 3.960 -0.005 0.000 0.246 79 G C 0.037 174.931 174.900 -0.011 0.000 0.984 79 G CA 0.409 45.499 45.100 -0.016 0.000 0.633 79 G HN 2.177 nan 8.290 nan 0.000 0.525 80 V N -3.020 116.889 119.914 -0.008 0.000 3.040 80 V HA 0.860 4.977 4.120 -0.005 0.000 0.312 80 V C 0.209 176.305 176.094 0.003 0.000 1.115 80 V CA -1.321 60.977 62.300 -0.002 0.000 0.998 80 V CB 1.831 33.653 31.823 -0.001 0.000 1.042 80 V HN 0.444 nan 8.190 nan 0.000 0.433 81 R N 1.163 121.667 120.500 0.007 0.000 2.248 81 R HA 0.531 4.868 4.340 -0.005 0.000 0.328 81 R C 0.690 177.000 176.300 0.015 0.000 1.067 81 R CA -0.237 55.871 56.100 0.013 0.000 0.924 81 R CB 0.805 31.113 30.300 0.015 0.000 1.013 81 R HN 0.853 nan 8.270 nan 0.000 0.454 82 I N 3.424 124.007 120.570 0.022 0.000 2.179 82 I HA -0.305 3.863 4.170 -0.005 0.000 0.242 82 I C 2.206 178.332 176.117 0.015 0.000 1.088 82 I CA 1.346 62.658 61.300 0.020 0.000 1.357 82 I CB -0.163 37.855 38.000 0.031 0.000 1.051 82 I HN 0.721 nan 8.210 nan 0.000 0.409 83 E N 1.321 121.534 120.200 0.022 0.000 2.401 83 E HA -0.234 4.113 4.350 -0.005 0.000 0.199 83 E C 1.089 177.694 176.600 0.009 0.000 1.023 83 E CA 1.210 57.621 56.400 0.017 0.000 0.859 83 E CB -0.361 29.356 29.700 0.029 0.000 0.780 83 E HN 0.626 nan 8.360 nan 0.000 0.523 84 E N 0.510 120.715 120.200 0.009 0.000 2.476 84 E HA 0.231 4.578 4.350 -0.005 0.000 0.196 84 E C 0.073 176.675 176.600 0.003 0.000 1.029 84 E CA -0.310 56.094 56.400 0.006 0.000 0.896 84 E CB 0.364 30.069 29.700 0.008 0.000 1.012 84 E HN 0.260 nan 8.360 nan 0.000 0.475 85 I N 2.160 122.731 120.570 0.002 0.000 2.505 85 I HA -0.056 4.112 4.170 -0.005 0.000 0.287 85 I C 0.941 177.057 176.117 -0.002 0.000 1.104 85 I CA -0.137 61.164 61.300 0.002 0.000 1.387 85 I CB 0.714 38.716 38.000 0.003 0.000 1.404 85 I HN -0.061 nan 8.210 nan 0.000 0.528 86 D N 3.197 123.598 120.400 0.003 0.000 2.123 86 D HA -0.116 4.521 4.640 -0.005 0.000 0.200 86 D C 0.713 177.014 176.300 0.003 0.000 0.976 86 D CA 1.232 55.233 54.000 0.001 0.000 0.831 86 D CB -0.011 40.792 40.800 0.004 0.000 0.974 86 D HN 0.496 nan 8.370 nan 0.000 0.469 87 D N 0.740 121.151 120.400 0.019 0.000 2.346 87 D HA -0.007 4.630 4.640 -0.005 0.000 0.260 87 D C -1.505 174.799 176.300 0.007 0.000 1.252 87 D CA -1.503 52.520 54.000 0.038 0.000 0.895 87 D CB 1.586 42.445 40.800 0.097 0.000 1.097 87 D HN 0.014 nan 8.370 nan 0.000 0.489 88 P HA -0.089 nan 4.420 nan 0.000 0.219 88 P C 0.993 178.223 177.300 -0.117 0.000 1.150 88 P CA 0.113 63.165 63.100 -0.081 0.000 0.814 88 P CB 0.313 31.956 31.700 -0.094 0.000 0.787 92 E N 1.212 121.338 120.200 -0.123 0.000 2.106 92 E HA -0.082 4.266 4.350 -0.005 0.000 0.192 92 E C 1.880 178.437 176.600 -0.072 0.000 0.984 92 E CA 1.222 57.584 56.400 -0.062 0.000 0.806 92 E CB 0.063 29.731 29.700 -0.054 0.000 0.750 92 E HN 0.523 nan 8.360 nan 0.000 0.458 93 I N 0.953 121.293 120.570 -0.383 0.000 2.179 93 I HA -0.254 3.913 4.170 -0.005 0.000 0.242 93 I C 2.410 178.489 176.117 -0.063 0.000 1.088 93 I CA 0.999 61.990 61.300 -0.515 0.000 1.357 93 I CB -0.118 37.644 38.000 -0.398 0.000 1.051 93 I HN -0.023 nan 8.210 nan 0.000 0.409 94 R N 0.658 121.147 120.500 -0.018 0.000 2.148 94 R HA -0.044 4.293 4.340 -0.005 0.000 0.223 94 R C 2.258 178.598 176.300 0.067 0.000 1.088 94 R CA 0.911 57.032 56.100 0.035 0.000 0.985 94 R CB -0.559 29.753 30.300 0.021 0.000 0.880 94 R HN 0.420 nan 8.270 nan 0.000 0.451 95 R N 0.380 120.924 120.500 0.074 0.000 2.081 95 R HA -0.097 4.241 4.340 -0.005 0.000 0.235 95 R C 2.239 178.653 176.300 0.191 0.000 1.131 95 R CA 0.966 57.131 56.100 0.108 0.000 0.960 95 R CB -0.485 29.871 30.300 0.094 0.000 0.856 95 R HN 0.034 nan 8.270 nan 0.000 0.436 96 L N 1.524 122.913 121.223 0.277 0.000 2.046 96 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 96 L C 1.356 178.391 176.870 0.275 0.000 1.077 96 L CA 1.916 56.976 54.840 0.367 0.000 0.747 96 L CB -0.455 41.954 42.059 0.583 0.000 0.896 96 L HN 0.098 nan 8.230 nan 0.000 0.432 97 D N -0.432 120.091 120.400 0.205 0.000 2.149 97 D HA -0.230 4.407 4.640 -0.005 0.000 0.198 97 D C 2.119 178.473 176.300 0.091 0.000 0.990 97 D CA 1.255 55.334 54.000 0.132 0.000 0.839 97 D CB 0.022 40.872 40.800 0.084 0.000 0.948 97 D HN 0.227 nan 8.370 nan 0.000 0.460 98 K N 0.938 121.394 120.400 0.093 0.000 2.057 98 K HA -0.043 4.274 4.320 -0.005 0.000 0.207 98 K C 2.224 178.921 176.600 0.161 0.000 1.049 98 K CA 0.723 57.046 56.287 0.059 0.000 0.931 98 K CB -0.488 32.069 32.500 0.095 0.000 0.714 98 K HN 0.116 nan 8.250 nan 0.000 0.440 99 L N -0.273 121.117 121.223 0.277 0.000 2.083 99 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 99 L C 2.220 179.276 176.870 0.311 0.000 1.083 99 L CA 0.879 55.955 54.840 0.394 0.000 0.752 99 L CB -0.470 41.796 42.059 0.346 0.000 0.899 99 L HN -0.021 nan 8.230 nan 0.000 0.433 100 V N -0.310 119.729 119.914 0.208 0.000 2.548 100 V HA -0.257 3.860 4.120 -0.005 0.000 0.249 100 V C 2.130 178.275 176.094 0.085 0.000 1.055 100 V CA 1.845 64.227 62.300 0.138 0.000 1.065 100 V CB -0.390 31.495 31.823 0.105 0.000 0.681 100 V HN 0.420 nan 8.190 nan 0.000 0.462 101 D N -0.791 119.626 120.400 0.029 0.000 2.123 101 D HA -0.215 4.422 4.640 -0.005 0.000 0.196 101 D C 1.930 178.192 176.300 -0.063 0.000 0.992 101 D CA 1.600 55.553 54.000 -0.079 0.000 0.833 101 D CB -0.193 40.487 40.800 -0.201 0.000 0.954 101 D HN 0.561 nan 8.370 nan 0.000 0.455 102 W N 0.541 121.883 121.300 0.071 0.000 2.338 102 W HA -0.126 4.534 4.660 -0.000 0.000 0.304 102 W C 2.380 178.918 176.519 0.032 0.000 1.212 102 W CA 0.451 57.830 57.345 0.058 0.000 1.264 102 W CB -0.412 29.098 29.460 0.084 0.000 1.142 102 W HN 0.037 nan 8.180 nan 0.000 0.512 103 L N -0.118 121.259 121.223 0.258 0.000 2.046 103 L HA -0.208 4.130 4.340 -0.005 0.000 0.208 103 L C 2.634 179.555 176.870 0.085 0.000 1.077 103 L CA 1.307 56.231 54.840 0.141 0.000 0.747 103 L CB -1.421 40.697 42.059 0.098 0.000 0.896 103 L HN 0.010 nan 8.230 nan 0.000 0.432 104 A N -0.115 122.740 122.820 0.058 0.000 2.015 104 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 104 A C 2.158 179.758 177.584 0.028 0.000 1.163 104 A CA 1.398 53.447 52.037 0.020 0.000 0.646 104 A CB -0.288 18.708 19.000 -0.007 0.000 0.806 104 A HN 0.281 nan 8.150 nan 0.000 0.448 105 K N -1.481 118.953 120.400 0.056 0.000 2.458 105 K HA 0.268 4.585 4.320 -0.005 0.000 0.194 105 K C 0.909 177.572 176.600 0.105 0.000 1.024 105 K CA 0.562 56.892 56.287 0.071 0.000 1.108 105 K CB 0.045 32.585 32.500 0.068 0.000 0.846 105 K HN 0.613 nan 8.250 nan 0.000 0.518 106 G N 0.817 109.674 108.800 0.094 0.000 2.179 106 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.220 106 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.220 106 G C -0.303 174.641 174.900 0.073 0.000 0.990 106 G CA -0.453 44.690 45.100 0.070 0.000 0.646 106 G HN 0.042 nan 8.290 nan 0.000 0.517 107 K N 1.904 122.371 120.400 0.112 0.000 2.237 107 K HA 0.483 4.800 4.320 -0.005 0.000 0.270 107 K C 1.160 177.783 176.600 0.038 0.000 1.015 107 K CA 0.455 56.781 56.287 0.064 0.000 0.949 107 K CB 0.831 33.374 32.500 0.070 0.000 0.976 107 K HN 0.549 nan 8.250 nan 0.000 0.472 108 T N -2.351 112.203 114.554 -0.001 0.000 2.816 108 T HA 0.052 4.399 4.350 -0.005 0.000 0.282 108 T C 1.553 176.245 174.700 -0.014 0.000 0.993 108 T CA -0.163 61.934 62.100 -0.004 0.000 0.994 108 T CB 0.801 69.660 68.868 -0.016 0.000 1.025 108 T HN 0.488 nan 8.240 nan 0.000 0.529 109 S N 0.275 115.972 115.700 -0.006 0.000 2.383 109 S HA -0.195 4.273 4.470 -0.005 0.000 0.227 109 S C 2.000 176.556 174.600 -0.073 0.000 1.026 109 S CA 0.885 59.075 58.200 -0.017 0.000 0.981 109 S CB -0.784 62.427 63.200 0.017 0.000 0.818 109 S HN 0.768 nan 8.310 nan 0.000 0.472 110 Q N 0.965 120.729 119.800 -0.061 0.000 2.084 110 Q HA -0.133 4.205 4.340 -0.005 0.000 0.202 110 Q C 2.569 178.494 176.000 -0.124 0.000 0.978 110 Q CA 1.726 57.479 55.803 -0.084 0.000 0.844 110 Q CB -0.256 28.453 28.738 -0.049 0.000 0.898 110 Q HN 0.713 nan 8.270 nan 0.000 0.426 111 Q N -0.477 119.251 119.800 -0.120 0.000 2.124 111 Q HA -0.141 4.196 4.340 -0.005 0.000 0.202 111 Q C 2.169 178.009 176.000 -0.267 0.000 0.977 111 Q CA 1.362 57.061 55.803 -0.173 0.000 0.850 111 Q CB 0.064 28.714 28.738 -0.148 0.000 0.901 111 Q HN 0.217 nan 8.270 nan 0.000 0.429 112 V N 0.590 120.367 119.914 -0.229 0.000 2.295 112 V HA -0.255 3.863 4.120 -0.005 0.000 0.246 112 V C 2.081 177.989 176.094 -0.311 0.000 1.049 112 V CA 1.377 63.523 62.300 -0.257 0.000 1.024 112 V CB -0.427 31.358 31.823 -0.062 0.000 0.648 112 V HN 0.270 nan 8.190 nan 0.000 0.447 113 L N -0.094 120.896 121.223 -0.388 0.000 2.046 113 L HA -0.177 4.161 4.340 -0.005 0.000 0.208 113 L C 2.441 179.098 176.870 -0.355 0.000 1.077 113 L CA 1.811 56.296 54.840 -0.593 0.000 0.747 113 L CB -0.901 40.820 42.059 -0.563 0.000 0.896 113 L HN 0.381 nan 8.230 nan 0.000 0.432 114 E N -0.788 119.256 120.200 -0.260 0.000 2.153 114 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 114 E C 2.151 178.596 176.600 -0.259 0.000 0.988 114 E CA 0.982 57.267 56.400 -0.192 0.000 0.811 114 E CB -0.071 29.540 29.700 -0.148 0.000 0.746 114 E HN 0.377 nan 8.360 nan 0.000 0.466 115 K N -0.093 120.061 120.400 -0.411 0.000 2.097 115 K HA -0.171 4.146 4.320 -0.005 0.000 0.206 115 K C 1.145 177.384 176.600 -0.601 0.000 1.049 115 K CA 1.350 57.259 56.287 -0.630 0.000 0.933 115 K CB 0.079 31.951 32.500 -1.046 0.000 0.717 115 K HN 0.141 nan 8.250 nan 0.000 0.442 116 Y N 0.114 120.311 120.300 -0.171 0.000 2.462 116 Y HA 0.240 4.786 4.550 -0.006 0.000 0.253 116 Y C 0.113 176.040 175.900 0.046 0.000 1.095 116 Y CA -0.367 57.722 58.100 -0.017 0.000 1.283 116 Y CB 0.517 39.036 38.460 0.098 0.000 1.138 116 Y HN -0.022 nan 8.280 nan 0.000 0.522 117 E N 2.447 122.686 120.200 0.064 0.000 2.328 117 E HA 0.062 4.409 4.350 -0.005 0.000 0.265 117 E C -0.538 175.916 176.600 -0.243 0.000 1.057 117 E CA -0.004 56.394 56.400 -0.003 0.000 0.916 117 E CB 0.343 30.014 29.700 -0.050 0.000 0.993 117 E HN -0.084 nan 8.360 nan 0.000 0.446 118 K N 3.633 123.904 120.400 -0.215 0.000 2.244 118 K HA 0.361 4.679 4.320 -0.005 0.000 0.260 118 K C -0.571 175.822 176.600 -0.344 0.000 0.951 118 K CA -0.730 55.412 56.287 -0.242 0.000 0.826 118 K CB 1.364 33.837 32.500 -0.045 0.000 1.108 118 K HN 0.506 nan 8.250 nan 0.000 0.433 119 H N 1.219 120.316 119.070 0.045 0.000 2.529 119 H HA 0.319 4.872 4.556 -0.004 0.000 0.348 119 H C 0.262 175.608 175.328 0.030 0.000 1.152 119 H CA -0.616 55.454 56.048 0.037 0.000 1.202 119 H CB 1.584 31.361 29.762 0.025 0.000 1.562 119 H HN 0.269 nan 8.280 nan 0.000 0.515 120 K N 0.000 120.493 120.400 0.155 0.000 2.780 120 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 120 K CA 0.000 56.341 56.287 0.090 0.000 0.838 120 K CB 0.000 32.541 32.500 0.069 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543