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 3g4s_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 0.590 120.989 120.400 -0.001 0.000 2.440 2 K HA 0.418 4.738 4.320 0.000 0.000 0.207 2 K C -0.044 176.555 176.600 -0.001 0.000 1.112 2 K CA -0.341 55.945 56.287 -0.001 0.000 1.036 2 K CB 0.261 32.761 32.500 -0.001 0.000 0.935 2 K HN 0.434 nan 8.250 nan 0.000 0.564 3 Q N 1.940 121.739 119.800 -0.001 0.000 2.295 3 Q HA 0.123 4.463 4.340 0.000 0.000 0.259 3 Q C -2.049 173.950 176.000 -0.002 0.000 0.976 3 Q CA -1.894 53.908 55.803 -0.002 0.000 0.923 3 Q CB 1.284 30.021 28.738 -0.001 0.000 1.185 3 Q HN -0.013 nan 8.270 nan 0.000 0.410 4 P HA -0.209 nan 4.420 nan 0.000 0.217 4 P C 0.258 177.557 177.300 -0.003 0.000 1.148 4 P CA 1.295 64.394 63.100 -0.002 0.000 0.828 4 P CB 0.387 32.086 31.700 -0.002 0.000 0.783 5 D N -0.797 119.601 120.400 -0.003 0.000 2.084 5 D HA -0.107 4.533 4.640 0.000 0.000 0.196 5 D C 1.715 178.013 176.300 -0.004 0.000 0.985 5 D CA 1.126 55.124 54.000 -0.003 0.000 0.826 5 D CB -0.357 40.441 40.800 -0.002 0.000 0.978 5 D HN 0.095 nan 8.370 nan 0.000 0.456 6 K N 0.099 120.496 120.400 -0.004 0.000 2.504 6 K HA -0.037 4.283 4.320 0.000 0.000 0.195 6 K C 1.808 178.405 176.600 -0.006 0.000 1.036 6 K CA 0.435 56.720 56.287 -0.004 0.000 0.984 6 K CB 0.235 32.733 32.500 -0.003 0.000 0.788 6 K HN 0.161 nan 8.250 nan 0.000 0.488 7 Q N 0.350 120.146 119.800 -0.006 0.000 2.089 7 Q HA 0.002 4.342 4.340 0.000 0.000 0.195 7 Q C 1.921 177.916 176.000 -0.009 0.000 0.963 7 Q CA 1.156 56.955 55.803 -0.007 0.000 0.834 7 Q CB 0.107 28.842 28.738 -0.005 0.000 0.906 7 Q HN 0.265 nan 8.270 nan 0.000 0.452 8 R N 0.595 121.090 120.500 -0.008 0.000 2.115 8 R HA -0.048 4.292 4.340 0.000 0.000 0.226 8 R C 2.257 178.551 176.300 -0.011 0.000 1.100 8 R CA 0.937 57.032 56.100 -0.009 0.000 0.980 8 R CB -0.085 30.211 30.300 -0.007 0.000 0.875 8 R HN 0.104 nan 8.270 nan 0.000 0.445 9 K N 1.115 121.510 120.400 -0.009 0.000 2.026 9 K HA -0.153 4.167 4.320 0.000 0.000 0.208 9 K C 2.182 178.775 176.600 -0.013 0.000 1.048 9 K CA 1.981 58.262 56.287 -0.010 0.000 0.929 9 K CB -0.025 32.471 32.500 -0.007 0.000 0.713 9 K HN 0.179 nan 8.250 nan 0.000 0.439 10 S N 0.292 115.983 115.700 -0.014 0.000 2.402 10 S HA -0.171 4.299 4.470 0.000 0.000 0.229 10 S C 1.895 176.480 174.600 -0.025 0.000 1.021 10 S CA 0.965 59.154 58.200 -0.018 0.000 0.974 10 S CB -0.267 62.923 63.200 -0.017 0.000 0.800 10 S HN 0.407 nan 8.310 nan 0.000 0.484 11 Q N 0.312 120.098 119.800 -0.023 0.000 2.230 11 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 11 Q C 2.462 178.445 176.000 -0.029 0.000 0.963 11 Q CA 0.757 56.544 55.803 -0.027 0.000 0.866 11 Q CB -0.026 28.699 28.738 -0.021 0.000 0.931 11 Q HN 0.576 nan 8.270 nan 0.000 0.452 12 R N 0.358 120.844 120.500 -0.024 0.000 2.074 12 R HA 0.114 4.454 4.340 0.000 0.000 0.218 12 R C 0.725 177.010 176.300 -0.025 0.000 1.137 12 R CA 0.357 56.443 56.100 -0.023 0.000 0.998 12 R CB 0.316 30.606 30.300 -0.017 0.000 0.895 12 R HN -0.038 nan 8.270 nan 0.000 0.442 13 R N 1.192 121.679 120.500 -0.021 0.000 4.556 13 R HA 0.232 4.572 4.340 0.000 0.000 0.197 13 R C -0.914 175.371 176.300 -0.024 0.000 1.791 13 R CA -0.270 55.819 56.100 -0.019 0.000 1.526 13 R CB 0.751 31.044 30.300 -0.012 0.000 1.410 13 R HN 0.095 nan 8.270 nan 0.000 0.826 14 A N 1.872 124.671 122.820 -0.035 0.000 2.303 14 A HA 0.517 4.837 4.320 0.000 0.000 0.320 14 A C -2.340 175.212 177.584 -0.054 0.000 1.192 14 A CA -1.956 50.049 52.037 -0.053 0.000 0.821 14 A CB 0.845 19.802 19.000 -0.071 0.000 1.188 14 A HN 0.151 nan 8.150 nan 0.000 0.492 15 P HA 0.091 nan 4.420 nan 0.000 0.269 15 P C 1.175 178.459 177.300 -0.027 0.000 1.209 15 P CA -0.292 62.813 63.100 0.008 0.000 0.776 15 P CB 0.551 32.312 31.700 0.101 0.000 0.876 16 L N 1.939 123.166 121.223 0.007 0.000 2.103 16 L HA -0.297 4.043 4.340 0.000 0.000 0.215 16 L C 2.474 179.281 176.870 -0.103 0.000 1.080 16 L CA 1.761 56.570 54.840 -0.051 0.000 0.764 16 L CB -0.701 41.343 42.059 -0.026 0.000 0.890 16 L HN 0.686 nan 8.230 nan 0.000 0.435 17 H N -0.876 118.150 119.070 -0.075 0.000 2.462 17 H HA -0.082 4.474 4.556 0.000 0.000 0.292 17 H C 1.473 176.826 175.328 0.042 0.000 1.049 17 H CA 1.070 57.130 56.048 0.019 0.000 1.334 17 H CB -0.297 29.524 29.762 0.100 0.000 1.404 17 H HN 0.481 nan 8.280 nan 0.000 0.544 18 E N 0.774 120.639 120.200 -0.559 0.000 2.481 18 E HA 0.038 4.388 4.350 0.000 0.000 0.195 18 E C 1.684 178.167 176.600 -0.195 0.000 1.047 18 E CA -0.194 55.966 56.400 -0.400 0.000 0.867 18 E CB 0.228 29.677 29.700 -0.418 0.000 0.858 18 E HN 0.464 nan 8.360 nan 0.000 0.513 19 R N -0.113 120.260 120.500 -0.210 0.000 2.310 19 R HA 0.026 4.366 4.340 0.000 0.000 0.202 19 R C 1.516 177.724 176.300 -0.154 0.000 0.933 19 R CA 0.151 56.148 56.100 -0.171 0.000 1.054 19 R CB 0.127 30.322 30.300 -0.175 0.000 0.985 19 R HN 0.240 nan 8.270 nan 0.000 0.489 20 H N 1.673 120.712 119.070 -0.052 0.000 2.357 20 H HA -0.086 4.470 4.556 0.000 0.000 0.301 20 H C 1.785 177.091 175.328 -0.036 0.000 1.082 20 H CA 1.376 57.404 56.048 -0.034 0.000 1.342 20 H CB 0.258 30.009 29.762 -0.019 0.000 1.389 20 H HN 0.253 nan 8.280 nan 0.000 0.511 21 K N 0.892 121.336 120.400 0.074 0.000 2.362 21 K HA -0.083 4.237 4.320 0.000 0.000 0.200 21 K C 1.583 178.186 176.600 0.006 0.000 1.046 21 K CA 0.965 57.269 56.287 0.028 0.000 0.952 21 K CB -0.049 32.454 32.500 0.006 0.000 0.753 21 K HN 0.297 nan 8.250 nan 0.000 0.466 22 Q N 1.171 120.966 119.800 -0.009 0.000 2.435 22 Q HA -0.008 4.332 4.340 0.000 0.000 0.207 22 Q C 1.035 177.029 176.000 -0.011 0.000 0.956 22 Q CA 0.912 56.704 55.803 -0.018 0.000 0.917 22 Q CB 0.469 29.186 28.738 -0.036 0.000 0.997 22 Q HN 0.349 nan 8.270 nan 0.000 0.497 23 V N -1.849 118.065 119.914 0.001 0.000 2.933 23 V HA 0.336 4.456 4.120 0.000 0.000 0.374 23 V C 0.000 176.100 176.094 0.010 0.000 1.321 23 V CA -0.503 61.799 62.300 0.003 0.000 1.290 23 V CB -0.299 31.526 31.823 0.004 0.000 1.346 23 V HN 0.060 nan 8.190 nan 0.000 0.560 24 R N 1.422 121.926 120.500 0.007 0.000 2.404 24 R HA 0.854 5.194 4.340 0.000 0.000 0.291 24 R C -0.117 176.184 176.300 0.001 0.000 1.025 24 R CA 0.342 56.444 56.100 0.004 0.000 0.991 24 R CB 1.934 32.236 30.300 0.004 0.000 1.053 24 R HN 0.599 nan 8.270 nan 0.000 0.479 25 A N 1.207 124.026 122.820 -0.002 0.000 2.498 25 A HA 0.397 4.717 4.320 0.000 0.000 0.298 25 A C -0.479 177.106 177.584 0.000 0.000 1.075 25 A CA -0.638 51.399 52.037 0.001 0.000 0.714 25 A CB 1.873 20.874 19.000 0.001 0.000 1.299 25 A HN 0.577 nan 8.150 nan 0.000 0.407 26 T N 1.210 115.767 114.554 0.005 0.000 2.930 26 T HA 0.455 4.805 4.350 0.000 0.000 0.306 26 T C -0.001 174.705 174.700 0.009 0.000 1.045 26 T CA 0.091 62.196 62.100 0.008 0.000 1.134 26 T CB -0.584 68.291 68.868 0.012 0.000 0.961 26 T HN 0.415 nan 8.240 nan 0.000 0.545 27 L N 4.222 125.453 121.223 0.014 0.000 2.399 27 L HA 0.403 4.743 4.340 0.000 0.000 0.266 27 L C 1.288 178.176 176.870 0.029 0.000 1.114 27 L CA -0.856 53.997 54.840 0.021 0.000 0.804 27 L CB 1.370 43.448 42.059 0.032 0.000 1.146 27 L HN 0.858 nan 8.230 nan 0.000 0.451 28 S N 1.198 116.919 115.700 0.035 0.000 2.633 28 S HA 0.253 4.723 4.470 0.000 0.000 0.257 28 S C 1.127 175.750 174.600 0.038 0.000 1.265 28 S CA -0.043 58.178 58.200 0.034 0.000 0.980 28 S CB 0.994 64.215 63.200 0.035 0.000 1.017 28 S HN 0.692 nan 8.310 nan 0.000 0.577 29 A N 0.839 123.678 122.820 0.031 0.000 1.858 29 A HA -0.082 4.238 4.320 0.000 0.000 0.216 29 A C 1.790 179.393 177.584 0.031 0.000 1.190 29 A CA 1.910 53.963 52.037 0.027 0.000 0.617 29 A CB -1.554 17.457 19.000 0.020 0.000 0.827 29 A HN 0.862 nan 8.150 nan 0.000 0.443 30 D N 0.127 120.547 120.400 0.033 0.000 2.123 30 D HA -0.132 4.508 4.640 0.000 0.000 0.196 30 D C 1.847 178.181 176.300 0.056 0.000 0.992 30 D CA 1.222 55.242 54.000 0.033 0.000 0.833 30 D CB -0.367 40.454 40.800 0.034 0.000 0.954 30 D HN 0.469 nan 8.370 nan 0.000 0.455 31 L N -0.082 121.199 121.223 0.097 0.000 2.240 31 L HA 0.020 4.360 4.340 0.000 0.000 0.211 31 L C 2.427 179.414 176.870 0.195 0.000 1.106 31 L CA 0.685 55.641 54.840 0.192 0.000 0.793 31 L CB -0.155 42.005 42.059 0.169 0.000 0.927 31 L HN -0.072 nan 8.230 nan 0.000 0.446 32 R N -0.101 120.462 120.500 0.104 0.000 2.115 32 R HA -0.146 4.194 4.340 0.000 0.000 0.226 32 R C 2.132 178.467 176.300 0.059 0.000 1.100 32 R CA 0.940 57.089 56.100 0.082 0.000 0.980 32 R CB -0.026 30.304 30.300 0.050 0.000 0.875 32 R HN 0.191 nan 8.270 nan 0.000 0.445 33 E N 0.934 121.154 120.200 0.034 0.000 2.107 33 E HA -0.163 4.187 4.350 0.000 0.000 0.191 33 E C 1.678 178.255 176.600 -0.040 0.000 0.982 33 E CA 1.223 57.623 56.400 -0.001 0.000 0.809 33 E CB 0.182 29.878 29.700 -0.007 0.000 0.756 33 E HN 0.253 nan 8.360 nan 0.000 0.459 34 E N -1.372 118.783 120.200 -0.074 0.000 2.051 34 E HA -0.113 4.237 4.350 0.000 0.000 0.189 34 E C 1.020 177.402 176.600 -0.364 0.000 0.979 34 E CA 0.747 56.985 56.400 -0.270 0.000 0.803 34 E CB 0.013 29.451 29.700 -0.436 0.000 0.761 34 E HN 0.389 nan 8.360 nan 0.000 0.451 35 Y N -0.966 119.334 120.300 -0.001 0.000 2.457 35 Y HA 0.287 4.837 4.550 0.000 0.000 0.263 35 Y C 1.321 177.220 175.900 -0.001 0.000 1.164 35 Y CA 0.320 58.419 58.100 -0.001 0.000 1.274 35 Y CB 1.089 39.547 38.460 -0.002 0.000 1.097 35 Y HN 0.195 nan 8.280 nan 0.000 0.523 36 G N 0.563 109.425 108.800 0.103 0.000 2.160 36 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 36 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 36 G C 0.018 174.956 174.900 0.064 0.000 1.008 36 G CA 0.347 45.485 45.100 0.063 0.000 0.724 36 G HN 0.432 nan 8.290 nan 0.000 0.514 37 Q N -2.295 117.553 119.800 0.081 0.000 2.962 37 Q HA 0.784 5.124 4.340 0.000 0.000 0.282 37 Q C 1.217 177.244 176.000 0.046 0.000 1.058 37 Q CA -0.844 54.992 55.803 0.054 0.000 0.854 37 Q CB 1.190 29.957 28.738 0.048 0.000 1.441 37 Q HN 0.143 nan 8.270 nan 0.000 0.497 38 R N -0.514 120.004 120.500 0.030 0.000 2.383 38 R HA 0.169 4.509 4.340 0.000 0.000 0.205 38 R C -0.366 175.944 176.300 0.018 0.000 0.875 38 R CA 0.366 56.481 56.100 0.025 0.000 1.039 38 R CB 0.714 31.026 30.300 0.019 0.000 1.267 38 R HN 0.703 nan 8.270 nan 0.000 0.635 39 N N -0.202 118.504 118.700 0.010 0.000 2.509 39 N HA 0.369 5.109 4.740 0.000 0.000 0.280 39 N C -1.575 173.926 175.510 -0.014 0.000 1.306 39 N CA -0.663 52.387 53.050 0.000 0.000 0.782 39 N CB 2.626 41.114 38.487 0.001 0.000 1.493 39 N HN -0.090 nan 8.380 nan 0.000 0.498 40 V N -0.632 119.268 119.914 -0.023 0.000 3.147 40 V HA 0.407 4.527 4.120 0.000 0.000 0.306 40 V C -0.886 175.189 176.094 -0.031 0.000 1.209 40 V CA -0.989 61.286 62.300 -0.042 0.000 1.023 40 V CB 2.558 34.336 31.823 -0.076 0.000 1.059 40 V HN 0.776 nan 8.190 nan 0.000 0.435 41 R N 2.965 123.445 120.500 -0.034 0.000 2.347 41 R HA 0.471 4.811 4.340 0.000 0.000 0.304 41 R C -0.958 175.330 176.300 -0.020 0.000 1.072 41 R CA -0.263 55.828 56.100 -0.014 0.000 0.980 41 R CB 1.036 31.328 30.300 -0.014 0.000 0.986 41 R HN 0.623 nan 8.270 nan 0.000 0.448 42 V N 5.428 125.338 119.914 -0.007 0.000 2.585 42 V HA 0.053 4.173 4.120 0.000 0.000 0.296 42 V C 0.673 176.762 176.094 -0.007 0.000 1.035 42 V CA 0.109 62.402 62.300 -0.011 0.000 1.084 42 V CB 0.693 32.513 31.823 -0.006 0.000 0.953 42 V HN 0.798 nan 8.190 nan 0.000 0.483 43 N N 2.445 121.136 118.700 -0.016 0.000 2.362 43 N HA 0.467 5.207 4.740 0.000 0.000 0.299 43 N C 0.847 176.352 175.510 -0.009 0.000 1.170 43 N CA -0.185 52.857 53.050 -0.013 0.000 0.825 43 N CB 2.204 40.676 38.487 -0.025 0.000 1.299 43 N HN 0.670 nan 8.380 nan 0.000 0.502 44 A N 0.459 123.276 122.820 -0.005 0.000 2.248 44 A HA 0.024 4.344 4.320 0.000 0.000 0.210 44 A C 1.504 179.087 177.584 -0.002 0.000 1.174 44 A CA 1.562 53.598 52.037 -0.002 0.000 0.750 44 A CB -0.523 18.477 19.000 -0.000 0.000 0.780 44 A HN 0.742 nan 8.150 nan 0.000 0.478 45 G N -1.224 107.572 108.800 -0.007 0.000 2.850 45 G HA2 0.166 4.126 3.960 0.000 0.000 0.211 45 G HA3 0.166 4.126 3.960 0.000 0.000 0.211 45 G C -0.068 174.827 174.900 -0.007 0.000 1.124 45 G CA -0.081 45.015 45.100 -0.006 0.000 0.769 45 G HN 0.353 nan 8.290 nan 0.000 0.535 46 D N 1.232 121.625 120.400 -0.011 0.000 2.382 46 D HA 0.309 4.949 4.640 0.000 0.000 0.240 46 D C 0.108 176.405 176.300 -0.005 0.000 1.146 46 D CA 0.749 54.741 54.000 -0.013 0.000 0.897 46 D CB 1.192 41.981 40.800 -0.019 0.000 1.197 46 D HN -0.089 nan 8.370 nan 0.000 0.432 47 T N 0.451 115.004 114.554 -0.003 0.000 2.895 47 T HA 0.573 4.923 4.350 0.000 0.000 0.283 47 T C -0.278 174.424 174.700 0.003 0.000 1.014 47 T CA -0.598 61.503 62.100 0.002 0.000 1.037 47 T CB 1.937 70.809 68.868 0.006 0.000 1.006 47 T HN 0.104 nan 8.240 nan 0.000 0.468 48 V N 1.683 121.600 119.914 0.006 0.000 3.232 48 V HA 0.665 4.785 4.120 0.000 0.000 0.303 48 V C -1.790 174.312 176.094 0.014 0.000 1.311 48 V CA -1.054 61.251 62.300 0.009 0.000 1.061 48 V CB 2.551 34.377 31.823 0.006 0.000 1.085 48 V HN 1.057 nan 8.190 nan 0.000 0.447 49 E N 1.839 122.050 120.200 0.018 0.000 2.256 49 E HA 0.700 5.050 4.350 0.000 0.000 0.268 49 E C -1.610 175.009 176.600 0.030 0.000 0.877 49 E CA -0.765 55.650 56.400 0.025 0.000 0.757 49 E CB 2.093 31.808 29.700 0.024 0.000 1.183 49 E HN 0.357 nan 8.360 nan 0.000 0.418 50 V N 4.870 124.810 119.914 0.043 0.000 2.488 50 V HA 0.086 4.206 4.120 0.000 0.000 0.277 50 V C 0.765 176.890 176.094 0.052 0.000 1.046 50 V CA -0.188 62.145 62.300 0.055 0.000 0.986 50 V CB 0.608 32.485 31.823 0.089 0.000 0.989 50 V HN 0.808 nan 8.190 nan 0.000 0.475 51 L N 3.538 124.787 121.223 0.045 0.000 2.500 51 L HA 0.261 4.601 4.340 0.000 0.000 0.219 51 L C 2.064 178.956 176.870 0.036 0.000 1.057 51 L CA 0.218 55.080 54.840 0.036 0.000 0.854 51 L CB -0.115 41.960 42.059 0.027 0.000 1.078 51 L HN 0.506 nan 8.230 nan 0.000 0.480 52 R N 0.158 120.685 120.500 0.045 0.000 2.287 52 R HA 0.294 4.634 4.340 0.000 0.000 0.197 52 R C 1.028 177.358 176.300 0.050 0.000 0.900 52 R CA 0.540 56.664 56.100 0.041 0.000 1.052 52 R CB -0.039 30.281 30.300 0.034 0.000 1.117 52 R HN 0.211 nan 8.270 nan 0.000 0.568 53 G N 0.712 109.563 108.800 0.085 0.000 2.485 53 G HA2 -0.028 3.932 3.960 0.000 0.000 0.260 53 G HA3 -0.028 3.932 3.960 0.000 0.000 0.260 53 G C 0.277 175.204 174.900 0.045 0.000 1.459 53 G CA -0.198 44.967 45.100 0.108 0.000 1.060 53 G HN -0.039 nan 8.290 nan 0.000 0.546 54 D N -0.710 119.680 120.400 -0.017 0.000 2.234 54 D HA -0.015 4.625 4.640 0.000 0.000 0.205 54 D C 1.589 177.666 176.300 -0.371 0.000 0.962 54 D CA 0.762 54.603 54.000 -0.265 0.000 0.855 54 D CB 0.014 40.517 40.800 -0.495 0.000 0.951 54 D HN 0.252 nan 8.370 nan 0.000 0.500 55 F N 1.022 120.973 119.950 0.001 0.000 2.663 55 F HA 0.300 4.827 4.527 0.000 0.000 0.299 55 F C 1.032 176.834 175.800 0.002 0.000 1.143 55 F CA -0.545 57.456 58.000 0.001 0.000 1.387 55 F CB -0.293 38.708 39.000 0.000 0.000 1.019 55 F HN -0.243 nan 8.300 nan 0.000 0.523 56 A N 0.393 123.274 122.820 0.102 0.000 2.454 56 A HA 0.483 4.803 4.320 0.000 0.000 0.260 56 A C 1.370 178.983 177.584 0.049 0.000 1.106 56 A CA 0.587 52.666 52.037 0.070 0.000 0.780 56 A CB -0.475 18.548 19.000 0.038 0.000 1.044 56 A HN 0.905 nan 8.150 nan 0.000 0.498 57 G N 1.616 110.447 108.800 0.051 0.000 2.144 57 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 57 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 57 G C -0.149 174.779 174.900 0.047 0.000 0.988 57 G CA 0.257 45.380 45.100 0.038 0.000 0.659 57 G HN 0.803 nan 8.290 nan 0.000 0.522 58 E N 0.152 120.393 120.200 0.068 0.000 2.212 58 E HA 0.505 4.855 4.350 0.000 0.000 0.268 58 E C -0.329 176.303 176.600 0.054 0.000 0.902 58 E CA -0.599 55.843 56.400 0.071 0.000 0.779 58 E CB 1.526 31.294 29.700 0.115 0.000 1.172 58 E HN 0.462 nan 8.360 nan 0.000 0.409 59 E N 0.286 120.509 120.200 0.039 0.000 2.222 59 E HA 0.735 5.085 4.350 0.000 0.000 0.267 59 E C -0.400 176.211 176.600 0.019 0.000 0.963 59 E CA -0.867 55.548 56.400 0.026 0.000 0.837 59 E CB 2.037 31.750 29.700 0.022 0.000 1.183 59 E HN 0.590 nan 8.360 nan 0.000 0.403 60 G N 0.806 109.613 108.800 0.011 0.000 2.368 60 G HA2 0.103 4.063 3.960 0.000 0.000 0.293 60 G HA3 0.103 4.063 3.960 0.000 0.000 0.293 60 G C -1.521 173.380 174.900 0.001 0.000 1.467 60 G CA -0.791 44.310 45.100 0.003 0.000 0.804 60 G HN 0.403 nan 8.290 nan 0.000 0.535 61 E N -0.357 119.843 120.200 -0.001 0.000 2.301 61 E HA 0.405 4.755 4.350 0.000 0.000 0.275 61 E C -0.031 176.570 176.600 0.002 0.000 1.030 61 E CA -0.467 55.934 56.400 0.001 0.000 0.852 61 E CB 1.648 31.349 29.700 0.001 0.000 1.060 61 E HN 0.210 nan 8.360 nan 0.000 0.401 62 V N 6.594 126.511 119.914 0.005 0.000 2.397 62 V HA -0.046 4.074 4.120 0.000 0.000 0.262 62 V C 1.266 177.371 176.094 0.018 0.000 1.047 62 V CA 0.016 62.323 62.300 0.012 0.000 1.003 62 V CB 0.165 31.991 31.823 0.005 0.000 1.037 62 V HN 0.684 nan 8.190 nan 0.000 0.480 63 I N 3.100 123.692 120.570 0.037 0.000 2.716 63 I HA 0.126 4.296 4.170 0.000 0.000 0.259 63 I C 0.880 177.027 176.117 0.051 0.000 1.172 63 I CA 0.865 62.191 61.300 0.045 0.000 1.478 63 I CB -0.725 37.304 38.000 0.047 0.000 1.104 63 I HN 0.618 nan 8.210 nan 0.000 0.439 64 N N -1.008 117.722 118.700 0.050 0.000 2.484 64 N HA 0.458 5.198 4.740 0.000 0.000 0.269 64 N C -1.387 174.083 175.510 -0.066 0.000 1.237 64 N CA -0.246 52.791 53.050 -0.020 0.000 0.838 64 N CB 2.818 41.260 38.487 -0.074 0.000 1.593 64 N HN -0.303 nan 8.380 nan 0.000 0.485 65 V N 1.592 121.461 119.914 -0.076 0.000 2.439 65 V HA 0.276 4.396 4.120 0.000 0.000 0.277 65 V C -1.094 174.949 176.094 -0.086 0.000 1.008 65 V CA -0.687 61.571 62.300 -0.069 0.000 0.846 65 V CB 1.063 32.873 31.823 -0.022 0.000 1.031 65 V HN 0.660 nan 8.190 nan 0.000 0.441 66 D N 3.414 123.736 120.400 -0.130 0.000 2.339 66 D HA 0.374 5.014 4.640 0.000 0.000 0.241 66 D C 0.957 177.203 176.300 -0.091 0.000 1.183 66 D CA -0.075 53.855 54.000 -0.118 0.000 0.859 66 D CB 1.422 42.129 40.800 -0.155 0.000 1.067 66 D HN 0.379 nan 8.370 nan 0.000 0.484 67 L N 2.685 123.857 121.223 -0.086 0.000 2.109 67 L HA -0.046 4.294 4.340 0.000 0.000 0.207 67 L C 1.867 178.682 176.870 -0.093 0.000 1.086 67 L CA 0.595 55.373 54.840 -0.103 0.000 0.760 67 L CB -0.242 41.724 42.059 -0.155 0.000 0.910 67 L HN 0.447 nan 8.230 nan 0.000 0.437 68 D N 0.928 121.281 120.400 -0.080 0.000 2.106 68 D HA -0.234 4.406 4.640 0.000 0.000 0.191 68 D C 1.986 178.252 176.300 -0.055 0.000 0.997 68 D CA 1.678 55.640 54.000 -0.063 0.000 0.834 68 D CB 0.123 40.892 40.800 -0.053 0.000 0.956 68 D HN 0.122 nan 8.370 nan 0.000 0.448 69 K N -0.885 119.481 120.400 -0.056 0.000 2.393 69 K HA 0.361 4.681 4.320 0.000 0.000 0.193 69 K C 0.362 176.935 176.600 -0.046 0.000 1.026 69 K CA 0.576 56.835 56.287 -0.046 0.000 1.064 69 K CB 0.467 32.941 32.500 -0.044 0.000 0.833 69 K HN 0.194 nan 8.250 nan 0.000 0.521 70 A N 0.916 123.703 122.820 -0.056 0.000 2.734 70 A HA -0.126 4.194 4.320 0.000 0.000 0.296 70 A C -0.017 177.542 177.584 -0.041 0.000 1.474 70 A CA 0.710 52.717 52.037 -0.050 0.000 0.735 70 A CB -2.399 16.576 19.000 -0.042 0.000 1.062 70 A HN 0.152 nan 8.150 nan 0.000 0.463 71 V N -2.573 117.308 119.914 -0.055 0.000 3.188 71 V HA 0.924 5.044 4.120 0.000 0.000 0.305 71 V C -0.065 175.984 176.094 -0.075 0.000 1.232 71 V CA -0.632 61.640 62.300 -0.048 0.000 1.043 71 V CB 2.115 33.917 31.823 -0.034 0.000 1.068 71 V HN 1.377 nan 8.190 nan 0.000 0.439 72 I N -1.156 119.389 120.570 -0.041 0.000 2.646 72 I HA 0.759 4.929 4.170 0.000 0.000 0.299 72 I C -0.900 175.254 176.117 0.061 0.000 1.036 72 I CA -0.640 60.638 61.300 -0.036 0.000 1.074 72 I CB 2.197 40.192 38.000 -0.009 0.000 1.258 72 I HN 0.638 nan 8.210 nan 0.000 0.430 73 H N 3.996 123.041 119.070 -0.043 0.000 2.467 73 H HA 0.717 5.273 4.556 0.000 0.000 0.326 73 H C -0.710 174.584 175.328 -0.057 0.000 1.094 73 H CA -0.847 55.166 56.048 -0.058 0.000 1.253 73 H CB 2.166 31.899 29.762 -0.049 0.000 1.439 73 H HN 0.444 nan 8.280 nan 0.000 0.479 74 V N 2.664 122.595 119.914 0.027 0.000 2.769 74 V HA 0.153 4.273 4.120 0.000 0.000 0.312 74 V C 0.483 176.542 176.094 -0.060 0.000 1.061 74 V CA -1.076 61.214 62.300 -0.017 0.000 0.931 74 V CB 2.393 34.197 31.823 -0.032 0.000 1.010 74 V HN 0.722 nan 8.190 nan 0.000 0.433 75 E N 1.906 122.083 120.200 -0.038 0.000 2.415 75 E HA 0.040 4.390 4.350 0.000 0.000 0.262 75 E C 0.104 176.670 176.600 -0.056 0.000 1.038 75 E CA 0.358 56.731 56.400 -0.045 0.000 0.921 75 E CB 0.290 29.977 29.700 -0.022 0.000 0.950 75 E HN 0.766 nan 8.360 nan 0.000 0.438 76 D N 0.837 121.202 120.400 -0.059 0.000 3.006 76 D HA -0.177 4.463 4.640 0.000 0.000 0.208 76 D C -0.618 175.635 176.300 -0.078 0.000 1.116 76 D CA 0.835 54.809 54.000 -0.043 0.000 0.998 76 D CB -0.918 39.880 40.800 -0.004 0.000 1.124 76 D HN 0.152 nan 8.370 nan 0.000 0.413 77 V N 1.777 121.578 119.914 -0.188 0.000 2.221 77 V HA 0.323 4.443 4.120 0.000 0.000 0.258 77 V C 0.912 176.729 176.094 -0.462 0.000 1.179 77 V CA 0.419 62.446 62.300 -0.454 0.000 1.022 77 V CB 0.730 32.262 31.823 -0.484 0.000 1.228 77 V HN 0.273 nan 8.190 nan 0.000 0.487 78 T N 1.883 116.258 114.554 -0.299 0.000 2.940 78 T HA 0.855 5.205 4.350 0.000 0.000 0.288 78 T C -0.717 173.952 174.700 -0.052 0.000 1.045 78 T CA -0.870 61.127 62.100 -0.173 0.000 1.018 78 T CB 2.300 71.121 68.868 -0.080 0.000 1.151 78 T HN 0.183 nan 8.240 nan 0.000 0.529 79 L N 0.503 121.710 121.223 -0.027 0.000 2.431 79 L HA 0.496 4.836 4.340 0.000 0.000 0.266 79 L C -0.234 176.647 176.870 0.019 0.000 0.978 79 L CA -0.806 54.059 54.840 0.040 0.000 0.822 79 L CB 2.381 44.457 42.059 0.029 0.000 1.310 79 L HN 0.798 nan 8.230 nan 0.000 0.409 80 E N 3.873 124.094 120.200 0.034 0.000 2.194 80 E HA 0.222 4.572 4.350 0.000 0.000 0.284 80 E C -0.665 175.943 176.600 0.014 0.000 1.035 80 E CA -0.406 56.005 56.400 0.018 0.000 0.836 80 E CB 1.106 30.819 29.700 0.022 0.000 1.070 80 E HN 0.395 nan 8.360 nan 0.000 0.401 81 K N 1.481 121.885 120.400 0.006 0.000 2.140 81 K HA 0.129 4.449 4.320 0.000 0.000 0.237 81 K C 1.201 177.804 176.600 0.006 0.000 1.045 81 K CA -0.176 56.114 56.287 0.005 0.000 0.896 81 K CB 0.646 33.147 32.500 0.000 0.000 1.122 81 K HN 0.471 nan 8.250 nan 0.000 0.503 82 T N 0.762 115.319 114.554 0.005 0.000 2.867 82 T HA -0.142 4.208 4.350 0.000 0.000 0.268 82 T C 0.804 175.506 174.700 0.003 0.000 1.057 82 T CA 1.774 63.877 62.100 0.005 0.000 1.136 82 T CB -0.358 68.513 68.868 0.005 0.000 0.874 82 T HN 0.687 nan 8.240 nan 0.000 0.466 83 D N 0.391 120.792 120.400 0.002 0.000 2.344 83 D HA 0.370 5.010 4.640 0.000 0.000 0.242 83 D C 1.427 177.728 176.300 0.001 0.000 1.159 83 D CA 0.335 54.336 54.000 0.002 0.000 0.859 83 D CB -0.600 40.201 40.800 0.001 0.000 0.925 83 D HN 0.317 nan 8.370 nan 0.000 0.510 84 G N 0.185 108.986 108.800 0.002 0.000 2.212 84 G HA2 -0.395 3.565 3.960 0.000 0.000 0.266 84 G HA3 -0.395 3.565 3.960 0.000 0.000 0.266 84 G C 0.181 175.081 174.900 0.000 0.000 0.978 84 G CA 0.251 45.353 45.100 0.002 0.000 0.632 84 G HN 0.562 nan 8.290 nan 0.000 0.537 85 E N 0.997 121.196 120.200 -0.002 0.000 2.373 85 E HA 0.314 4.664 4.350 0.000 0.000 0.267 85 E C -0.205 176.390 176.600 -0.009 0.000 1.032 85 E CA -0.150 56.247 56.400 -0.006 0.000 0.889 85 E CB 0.227 29.923 29.700 -0.007 0.000 0.984 85 E HN 0.475 nan 8.360 nan 0.000 0.425 86 E N 3.285 123.476 120.200 -0.016 0.000 2.028 86 E HA 0.153 4.503 4.350 0.000 0.000 0.266 86 E C -0.536 176.036 176.600 -0.048 0.000 0.962 86 E CA -0.516 55.869 56.400 -0.024 0.000 0.784 86 E CB 1.109 30.797 29.700 -0.019 0.000 1.114 86 E HN 0.331 nan 8.360 nan 0.000 0.414 87 V N 1.538 121.420 119.914 -0.054 0.000 2.686 87 V HA 0.506 4.626 4.120 0.000 0.000 0.295 87 V C -2.111 173.895 176.094 -0.147 0.000 1.057 87 V CA -2.276 59.974 62.300 -0.084 0.000 1.012 87 V CB 0.793 32.583 31.823 -0.055 0.000 1.006 87 V HN 0.412 nan 8.190 nan 0.000 0.477 88 P HA 0.249 nan 4.420 nan 0.000 0.271 88 P C -0.977 176.123 177.300 -0.333 0.000 1.218 88 P CA -0.351 62.503 63.100 -0.410 0.000 0.780 88 P CB 0.901 32.092 31.700 -0.848 0.000 0.901 89 R N 3.772 124.085 120.500 -0.313 0.000 2.229 89 R HA 0.453 4.793 4.340 0.000 0.000 0.332 89 R C -2.554 173.681 176.300 -0.108 0.000 0.989 89 R CA -2.501 53.478 56.100 -0.202 0.000 0.842 89 R CB -0.385 29.728 30.300 -0.313 0.000 1.119 89 R HN 0.269 nan 8.270 nan 0.000 0.456 90 P HA 0.108 nan 4.420 nan 0.000 0.271 90 P C -0.913 176.414 177.300 0.044 0.000 1.226 90 P CA 0.107 63.281 63.100 0.124 0.000 0.765 90 P CB 0.637 32.401 31.700 0.108 0.000 0.835 91 L N 2.460 123.707 121.223 0.040 0.000 2.334 91 L HA 0.458 4.798 4.340 0.000 0.000 0.273 91 L C 0.577 177.458 176.870 0.017 0.000 1.013 91 L CA -0.904 53.947 54.840 0.018 0.000 0.816 91 L CB 1.543 43.603 42.059 0.002 0.000 1.278 91 L HN 0.286 nan 8.230 nan 0.000 0.431 92 D N 0.341 120.752 120.400 0.019 0.000 2.304 92 D HA 0.064 4.704 4.640 0.000 0.000 0.247 92 D C 0.945 177.252 176.300 0.011 0.000 1.089 92 D CA -0.101 53.906 54.000 0.012 0.000 0.910 92 D CB 2.079 42.889 40.800 0.015 0.000 1.199 92 D HN 0.720 nan 8.370 nan 0.000 0.426 93 T N -0.536 114.021 114.554 0.005 0.000 2.985 93 T HA -0.116 4.234 4.350 0.000 0.000 0.266 93 T C 1.734 176.439 174.700 0.008 0.000 1.076 93 T CA 0.726 62.829 62.100 0.005 0.000 1.135 93 T CB 0.005 68.873 68.868 0.001 0.000 0.890 93 T HN 0.201 nan 8.240 nan 0.000 0.480 94 S N 1.256 116.961 115.700 0.009 0.000 2.607 94 S HA 0.078 4.548 4.470 0.000 0.000 0.224 94 S C 1.188 175.797 174.600 0.015 0.000 0.969 94 S CA 0.047 58.253 58.200 0.010 0.000 0.927 94 S CB -0.598 62.606 63.200 0.008 0.000 0.772 94 S HN 0.459 nan 8.310 nan 0.000 0.533 95 N N 0.424 119.135 118.700 0.019 0.000 2.204 95 N HA 0.288 5.029 4.740 0.000 0.000 0.219 95 N C -0.760 174.767 175.510 0.028 0.000 1.151 95 N CA 0.088 53.153 53.050 0.026 0.000 0.867 95 N CB 1.325 39.833 38.487 0.035 0.000 1.043 95 N HN 0.167 nan 8.380 nan 0.000 0.516 96 V N 0.135 120.062 119.914 0.021 0.000 3.040 96 V HA 0.519 4.639 4.120 0.000 0.000 0.312 96 V C -0.957 175.147 176.094 0.016 0.000 1.115 96 V CA -0.874 61.438 62.300 0.020 0.000 0.998 96 V CB 3.362 35.195 31.823 0.017 0.000 1.042 96 V HN -0.036 nan 8.190 nan 0.000 0.433 97 R N 2.617 123.126 120.500 0.016 0.000 2.574 97 R HA 0.628 4.968 4.340 0.000 0.000 0.288 97 R C -1.811 174.497 176.300 0.012 0.000 1.004 97 R CA -0.457 55.651 56.100 0.014 0.000 0.895 97 R CB 2.109 32.419 30.300 0.017 0.000 1.191 97 R HN 0.532 nan 8.270 nan 0.000 0.444 98 V N 4.260 124.179 119.914 0.008 0.000 2.470 98 V HA 0.071 4.191 4.120 0.000 0.000 0.276 98 V C 1.531 177.632 176.094 0.013 0.000 1.040 98 V CA 0.143 62.446 62.300 0.005 0.000 1.008 98 V CB 1.057 32.874 31.823 -0.009 0.000 0.990 98 V HN 1.022 nan 8.190 nan 0.000 0.477 99 T N 0.665 115.227 114.554 0.014 0.000 2.953 99 T HA 0.094 4.444 4.350 0.000 0.000 0.247 99 T C 0.341 175.056 174.700 0.025 0.000 1.029 99 T CA 0.448 62.560 62.100 0.021 0.000 1.144 99 T CB 0.180 69.059 68.868 0.019 0.000 0.870 99 T HN 0.587 nan 8.240 nan 0.000 0.446 100 D N -0.507 119.904 120.400 0.017 0.000 2.738 100 D HA 0.603 5.243 4.640 0.000 0.000 0.237 100 D C -1.108 175.192 176.300 0.001 0.000 1.123 100 D CA -0.718 53.294 54.000 0.019 0.000 0.856 100 D CB 1.714 42.525 40.800 0.019 0.000 1.552 100 D HN 0.200 nan 8.370 nan 0.000 0.480 101 L N 1.522 122.742 121.223 -0.005 0.000 2.358 101 L HA 0.506 4.846 4.340 0.000 0.000 0.268 101 L C -0.388 176.465 176.870 -0.027 0.000 1.032 101 L CA -0.843 53.972 54.840 -0.041 0.000 0.805 101 L CB 1.547 43.542 42.059 -0.107 0.000 1.253 101 L HN 0.446 nan 8.230 nan 0.000 0.452 102 D N 0.643 121.018 120.400 -0.041 0.000 2.453 102 D HA 0.349 4.989 4.640 0.000 0.000 0.238 102 D C -0.310 175.969 176.300 -0.035 0.000 1.088 102 D CA -0.298 53.687 54.000 -0.026 0.000 0.854 102 D CB 0.752 41.539 40.800 -0.022 0.000 1.076 102 D HN 0.316 nan 8.370 nan 0.000 0.533 103 L N 3.384 124.596 121.223 -0.019 0.000 3.034 103 L HA 0.309 4.649 4.340 0.000 0.000 0.245 103 L C 1.540 178.407 176.870 -0.005 0.000 1.295 103 L CA -0.198 54.633 54.840 -0.016 0.000 1.068 103 L CB 0.079 42.143 42.059 0.009 0.000 1.426 103 L HN 0.504 nan 8.230 nan 0.000 0.531 104 E N 0.507 120.702 120.200 -0.009 0.000 2.268 104 E HA -0.154 4.196 4.350 0.000 0.000 0.195 104 E C 0.321 176.918 176.600 -0.006 0.000 0.995 104 E CA 0.628 57.025 56.400 -0.005 0.000 0.836 104 E CB 0.307 30.004 29.700 -0.006 0.000 0.763 104 E HN 0.401 nan 8.360 nan 0.000 0.491 105 D N -0.260 120.133 120.400 -0.012 0.000 2.177 105 D HA 0.034 4.674 4.640 0.000 0.000 0.247 105 D C 0.395 176.689 176.300 -0.010 0.000 1.063 105 D CA 0.038 54.030 54.000 -0.014 0.000 0.867 105 D CB 1.193 41.979 40.800 -0.022 0.000 1.168 105 D HN -0.127 nan 8.370 nan 0.000 0.445 106 E N 1.713 121.909 120.200 -0.006 0.000 2.216 106 E HA -0.080 4.270 4.350 0.000 0.000 0.192 106 E C 1.256 177.854 176.600 -0.004 0.000 0.988 106 E CA 0.675 57.074 56.400 -0.001 0.000 0.834 106 E CB 0.346 30.047 29.700 0.000 0.000 0.772 106 E HN 0.450 nan 8.360 nan 0.000 0.479 107 K N 0.421 120.815 120.400 -0.011 0.000 2.167 107 K HA -0.027 4.293 4.320 0.000 0.000 0.203 107 K C 2.187 178.773 176.600 -0.022 0.000 1.052 107 K CA 0.492 56.770 56.287 -0.015 0.000 0.956 107 K CB 0.070 32.558 32.500 -0.021 0.000 0.735 107 K HN -0.070 nan 8.250 nan 0.000 0.451 108 R N 1.318 121.800 120.500 -0.031 0.000 2.093 108 R HA -0.094 4.246 4.340 0.000 0.000 0.224 108 R C 1.983 178.259 176.300 -0.040 0.000 1.101 108 R CA 1.150 57.222 56.100 -0.048 0.000 0.979 108 R CB 0.157 30.421 30.300 -0.061 0.000 0.877 108 R HN 0.197 nan 8.270 nan 0.000 0.441 109 E N -0.338 119.852 120.200 -0.016 0.000 2.208 109 E HA -0.117 4.233 4.350 0.000 0.000 0.193 109 E C 1.507 178.131 176.600 0.041 0.000 0.988 109 E CA 0.904 57.315 56.400 0.019 0.000 0.828 109 E CB 0.097 29.814 29.700 0.030 0.000 0.763 109 E HN 0.408 nan 8.360 nan 0.000 0.478 110 A N 0.772 123.604 122.820 0.020 0.000 1.935 110 A HA -0.021 4.299 4.320 0.000 0.000 0.214 110 A C 2.134 179.731 177.584 0.023 0.000 1.178 110 A CA 0.717 52.768 52.037 0.023 0.000 0.640 110 A CB -0.198 18.809 19.000 0.010 0.000 0.825 110 A HN 0.087 nan 8.150 nan 0.000 0.447 111 R N -0.668 119.836 120.500 0.007 0.000 2.115 111 R HA 0.106 4.446 4.340 0.000 0.000 0.226 111 R C 1.892 178.200 176.300 0.014 0.000 1.100 111 R CA 0.848 56.949 56.100 0.001 0.000 0.980 111 R CB -0.233 30.054 30.300 -0.022 0.000 0.875 111 R HN 0.508 nan 8.270 nan 0.000 0.445 112 L N -0.032 121.201 121.223 0.016 0.000 2.095 112 L HA -0.087 4.253 4.340 0.000 0.000 0.204 112 L C 1.584 178.575 176.870 0.200 0.000 1.080 112 L CA 1.246 56.113 54.840 0.046 0.000 0.759 112 L CB -0.127 41.864 42.059 -0.113 0.000 0.914 112 L HN 0.188 nan 8.230 nan 0.000 0.439 113 E N -0.239 120.083 120.200 0.203 0.000 2.494 113 E HA -0.016 4.334 4.350 0.000 0.000 0.193 113 E C 0.249 176.897 176.600 0.080 0.000 1.074 113 E CA -0.122 56.378 56.400 0.167 0.000 0.867 113 E CB 0.297 30.078 29.700 0.135 0.000 0.924 113 E HN 0.331 nan 8.360 nan 0.000 0.502 114 S N 0.251 115.990 115.700 0.066 0.000 2.442 114 S HA 0.137 4.607 4.470 0.000 0.000 0.297 114 S C 0.719 175.341 174.600 0.037 0.000 1.131 114 S CA -0.788 57.435 58.200 0.039 0.000 1.092 114 S CB 1.668 64.884 63.200 0.027 0.000 0.998 114 S HN 0.214 nan 8.310 nan 0.000 0.478 115 E N 1.970 122.186 120.200 0.028 0.000 2.268 115 E HA -0.163 4.187 4.350 0.000 0.000 0.195 115 E C 0.626 177.237 176.600 0.019 0.000 0.995 115 E CA 1.140 57.554 56.400 0.024 0.000 0.836 115 E CB -0.129 29.581 29.700 0.017 0.000 0.763 115 E HN 0.683 nan 8.360 nan 0.000 0.491 116 D N 0.928 121.338 120.400 0.016 0.000 2.137 116 D HA -0.030 4.610 4.640 0.000 0.000 0.202 116 D C 0.171 176.478 176.300 0.013 0.000 0.970 116 D CA 0.773 54.781 54.000 0.013 0.000 0.837 116 D CB 0.062 40.868 40.800 0.010 0.000 0.981 116 D HN 0.265 nan 8.370 nan 0.000 0.475 117 D N 0.273 120.681 120.400 0.014 0.000 2.332 117 D HA 0.242 4.882 4.640 0.000 0.000 0.252 117 D C -0.035 176.271 176.300 0.011 0.000 1.050 117 D CA -0.059 53.947 54.000 0.010 0.000 0.970 117 D CB 1.966 42.770 40.800 0.006 0.000 1.141 117 D HN -0.042 nan 8.370 nan 0.000 0.485 118 S N -0.581 115.121 115.700 0.004 0.000 2.672 118 S HA 0.724 5.194 4.470 0.000 0.000 0.291 118 S C -0.587 174.004 174.600 -0.016 0.000 1.145 118 S CA -0.859 57.340 58.200 -0.000 0.000 1.013 118 S CB 1.773 64.975 63.200 0.004 0.000 1.017 118 S HN 0.534 nan 8.310 nan 0.000 0.487 119 A N 0.000 122.803 122.820 -0.029 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 119 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486