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 3cc2_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 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N -0.172 120.228 120.400 -0.001 0.000 2.314 2 K HA 0.172 4.492 4.320 0.000 0.000 0.198 2 K C 0.202 176.802 176.600 -0.001 0.000 1.045 2 K CA 0.098 56.385 56.287 -0.000 0.000 0.988 2 K CB -0.294 32.206 32.500 0.000 0.000 0.783 2 K HN 0.624 nan 8.250 nan 0.000 0.484 3 Q N 1.948 121.747 119.800 -0.001 0.000 2.286 3 Q HA 0.067 4.407 4.340 0.000 0.000 0.267 3 Q C -2.005 173.994 176.000 -0.002 0.000 1.028 3 Q CA -1.688 54.114 55.803 -0.001 0.000 0.901 3 Q CB 1.055 29.792 28.738 -0.001 0.000 1.183 3 Q HN 0.035 nan 8.270 nan 0.000 0.392 4 P HA -0.224 nan 4.420 nan 0.000 0.216 4 P C 0.326 177.625 177.300 -0.002 0.000 1.153 4 P CA 1.270 64.369 63.100 -0.002 0.000 0.858 4 P CB 0.326 32.025 31.700 -0.001 0.000 0.789 5 D N -0.763 119.636 120.400 -0.002 0.000 2.104 5 D HA -0.144 4.496 4.640 0.000 0.000 0.194 5 D C 1.840 178.138 176.300 -0.003 0.000 0.994 5 D CA 1.190 55.188 54.000 -0.003 0.000 0.830 5 D CB -0.438 40.361 40.800 -0.002 0.000 0.959 5 D HN 0.183 nan 8.370 nan 0.000 0.452 6 K N 0.075 120.473 120.400 -0.003 0.000 2.148 6 K HA -0.092 4.229 4.320 0.000 0.000 0.204 6 K C 2.127 178.724 176.600 -0.005 0.000 1.050 6 K CA 0.676 56.961 56.287 -0.004 0.000 0.942 6 K CB 0.069 32.567 32.500 -0.003 0.000 0.724 6 K HN 0.150 nan 8.250 nan 0.000 0.446 7 Q N 0.628 120.425 119.800 -0.005 0.000 2.046 7 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 7 Q C 2.104 178.099 176.000 -0.008 0.000 0.975 7 Q CA 1.439 57.239 55.803 -0.006 0.000 0.836 7 Q CB -0.112 28.623 28.738 -0.005 0.000 0.896 7 Q HN 0.303 nan 8.270 nan 0.000 0.428 8 R N 0.603 121.099 120.500 -0.007 0.000 2.096 8 R HA -0.118 4.222 4.340 0.000 0.000 0.235 8 R C 2.354 178.648 176.300 -0.009 0.000 1.127 8 R CA 1.332 57.428 56.100 -0.008 0.000 0.968 8 R CB -0.199 30.098 30.300 -0.006 0.000 0.861 8 R HN 0.154 nan 8.270 nan 0.000 0.440 9 K N 1.084 121.479 120.400 -0.008 0.000 2.026 9 K HA -0.145 4.175 4.320 0.000 0.000 0.208 9 K C 2.144 178.737 176.600 -0.013 0.000 1.048 9 K CA 2.027 58.309 56.287 -0.009 0.000 0.929 9 K CB -0.085 32.411 32.500 -0.007 0.000 0.713 9 K HN 0.169 nan 8.250 nan 0.000 0.439 10 S N 0.086 115.778 115.700 -0.013 0.000 2.442 10 S HA -0.166 4.304 4.470 0.000 0.000 0.236 10 S C 1.868 176.454 174.600 -0.025 0.000 1.007 10 S CA 1.011 59.201 58.200 -0.018 0.000 0.965 10 S CB -0.206 62.985 63.200 -0.015 0.000 0.773 10 S HN 0.441 nan 8.310 nan 0.000 0.504 11 Q N 0.527 120.314 119.800 -0.022 0.000 2.163 11 Q HA 0.185 4.525 4.340 0.000 0.000 0.198 11 Q C 2.418 178.401 176.000 -0.028 0.000 0.954 11 Q CA 0.687 56.475 55.803 -0.026 0.000 0.851 11 Q CB -0.043 28.683 28.738 -0.020 0.000 0.928 11 Q HN 0.537 nan 8.270 nan 0.000 0.459 12 R N 0.147 120.634 120.500 -0.022 0.000 2.200 12 R HA 0.070 4.410 4.340 0.000 0.000 0.208 12 R C 1.405 177.691 176.300 -0.023 0.000 1.033 12 R CA 0.588 56.675 56.100 -0.021 0.000 1.000 12 R CB 0.269 30.560 30.300 -0.015 0.000 0.906 12 R HN 0.070 nan 8.270 nan 0.000 0.462 13 R N 0.075 120.561 120.500 -0.024 0.000 2.397 13 R HA 0.269 4.609 4.340 0.000 0.000 0.241 13 R C 0.025 176.308 176.300 -0.029 0.000 0.914 13 R CA -0.192 55.894 56.100 -0.022 0.000 1.071 13 R CB 1.000 31.291 30.300 -0.015 0.000 1.116 13 R HN -0.014 nan 8.270 nan 0.000 0.524 14 A N 3.096 125.889 122.820 -0.044 0.000 2.540 14 A HA 0.185 4.505 4.320 0.000 0.000 0.239 14 A C -2.087 175.454 177.584 -0.072 0.000 1.061 14 A CA -0.822 51.175 52.037 -0.066 0.000 0.758 14 A CB -0.102 18.845 19.000 -0.089 0.000 0.991 14 A HN -0.046 nan 8.150 nan 0.000 0.502 15 P HA 0.074 nan 4.420 nan 0.000 0.270 15 P C 1.192 178.454 177.300 -0.063 0.000 1.223 15 P CA -0.427 62.663 63.100 -0.018 0.000 0.785 15 P CB 0.420 32.167 31.700 0.079 0.000 0.923 16 L N 1.354 122.571 121.223 -0.009 0.000 2.034 16 L HA -0.287 4.053 4.340 0.000 0.000 0.217 16 L C 2.452 179.241 176.870 -0.135 0.000 1.077 16 L CA 1.877 56.678 54.840 -0.065 0.000 0.769 16 L CB -0.909 41.137 42.059 -0.022 0.000 0.890 16 L HN 0.678 nan 8.230 nan 0.000 0.435 17 H N -0.729 118.292 119.070 -0.080 0.000 2.524 17 H HA -0.081 4.475 4.556 0.000 0.000 0.282 17 H C 1.378 176.728 175.328 0.036 0.000 1.016 17 H CA 1.042 57.097 56.048 0.013 0.000 1.270 17 H CB -0.210 29.607 29.762 0.090 0.000 1.394 17 H HN 0.504 nan 8.280 nan 0.000 0.568 18 E N 0.640 120.502 120.200 -0.564 0.000 2.479 18 E HA 0.088 4.438 4.350 0.000 0.000 0.193 18 E C 1.672 178.150 176.600 -0.203 0.000 1.049 18 E CA -0.245 55.917 56.400 -0.396 0.000 0.870 18 E CB 0.357 29.811 29.700 -0.410 0.000 0.944 18 E HN 0.460 nan 8.360 nan 0.000 0.492 19 R N -0.176 120.185 120.500 -0.233 0.000 2.297 19 R HA 0.054 4.394 4.340 0.000 0.000 0.197 19 R C 1.495 177.702 176.300 -0.156 0.000 0.943 19 R CA 0.186 56.174 56.100 -0.186 0.000 1.038 19 R CB 0.115 30.298 30.300 -0.195 0.000 0.957 19 R HN 0.249 nan 8.270 nan 0.000 0.484 20 H N 1.974 121.018 119.070 -0.044 0.000 2.387 20 H HA -0.111 4.445 4.556 0.000 0.000 0.299 20 H C 1.740 177.051 175.328 -0.029 0.000 1.090 20 H CA 1.410 57.441 56.048 -0.028 0.000 1.332 20 H CB 0.155 29.908 29.762 -0.016 0.000 1.386 20 H HN 0.274 nan 8.280 nan 0.000 0.516 21 K N 1.038 121.482 120.400 0.074 0.000 2.504 21 K HA -0.073 4.247 4.320 0.000 0.000 0.195 21 K C 1.348 177.953 176.600 0.009 0.000 1.036 21 K CA 0.886 57.192 56.287 0.032 0.000 0.984 21 K CB 0.049 32.556 32.500 0.012 0.000 0.788 21 K HN 0.317 nan 8.250 nan 0.000 0.488 22 Q N 1.087 120.884 119.800 -0.004 0.000 2.392 22 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 22 Q C 0.777 176.776 176.000 -0.002 0.000 0.917 22 Q CA 0.452 56.248 55.803 -0.012 0.000 0.939 22 Q CB 0.910 29.631 28.738 -0.030 0.000 1.063 22 Q HN 0.336 nan 8.270 nan 0.000 0.516 23 V N -2.022 117.899 119.914 0.011 0.000 2.843 23 V HA 0.401 4.521 4.120 0.000 0.000 0.366 23 V C -0.231 175.876 176.094 0.021 0.000 1.283 23 V CA -0.654 61.656 62.300 0.016 0.000 1.303 23 V CB -0.183 31.652 31.823 0.020 0.000 1.418 23 V HN 0.051 nan 8.190 nan 0.000 0.598 24 R N 1.350 121.860 120.500 0.016 0.000 2.474 24 R HA 0.899 5.239 4.340 0.000 0.000 0.295 24 R C -0.210 176.096 176.300 0.010 0.000 0.980 24 R CA 0.187 56.295 56.100 0.013 0.000 0.934 24 R CB 2.112 32.419 30.300 0.012 0.000 1.101 24 R HN 0.595 nan 8.270 nan 0.000 0.469 25 A N 1.268 124.093 122.820 0.008 0.000 2.475 25 A HA 0.418 4.738 4.320 0.000 0.000 0.301 25 A C -0.404 177.186 177.584 0.011 0.000 1.059 25 A CA -0.622 51.421 52.037 0.010 0.000 0.710 25 A CB 1.894 20.900 19.000 0.010 0.000 1.288 25 A HN 0.564 nan 8.150 nan 0.000 0.408 26 T N 1.242 115.804 114.554 0.014 0.000 2.932 26 T HA 0.393 4.743 4.350 0.000 0.000 0.312 26 T C 0.113 174.825 174.700 0.020 0.000 1.071 26 T CA 0.380 62.491 62.100 0.017 0.000 1.128 26 T CB -0.469 68.409 68.868 0.017 0.000 0.984 26 T HN 0.396 nan 8.240 nan 0.000 0.549 27 L N 3.378 124.617 121.223 0.026 0.000 2.399 27 L HA 0.419 4.759 4.340 0.000 0.000 0.265 27 L C 1.092 177.984 176.870 0.036 0.000 1.089 27 L CA -0.898 53.963 54.840 0.036 0.000 0.802 27 L CB 1.466 43.557 42.059 0.053 0.000 1.180 27 L HN 0.768 nan 8.230 nan 0.000 0.454 28 S N 0.862 116.585 115.700 0.039 0.000 2.589 28 S HA 0.207 4.677 4.470 0.000 0.000 0.265 28 S C 1.147 175.767 174.600 0.032 0.000 1.342 28 S CA -0.116 58.104 58.200 0.033 0.000 1.005 28 S CB 1.274 64.493 63.200 0.032 0.000 0.909 28 S HN 0.717 nan 8.310 nan 0.000 0.555 29 A N 1.229 124.063 122.820 0.023 0.000 1.892 29 A HA -0.174 4.146 4.320 0.000 0.000 0.218 29 A C 1.861 179.455 177.584 0.016 0.000 1.188 29 A CA 2.015 54.062 52.037 0.018 0.000 0.631 29 A CB -1.229 17.778 19.000 0.012 0.000 0.822 29 A HN 0.905 nan 8.150 nan 0.000 0.447 30 D N -0.035 120.374 120.400 0.015 0.000 2.084 30 D HA -0.119 4.521 4.640 0.000 0.000 0.194 30 D C 1.984 178.290 176.300 0.010 0.000 0.990 30 D CA 1.258 55.261 54.000 0.005 0.000 0.826 30 D CB -0.423 40.381 40.800 0.007 0.000 0.971 30 D HN 0.465 nan 8.370 nan 0.000 0.453 31 L N 0.509 121.763 121.223 0.052 0.000 2.131 31 L HA -0.115 4.225 4.340 0.000 0.000 0.210 31 L C 2.636 179.586 176.870 0.133 0.000 1.092 31 L CA 0.911 55.825 54.840 0.123 0.000 0.759 31 L CB -0.207 41.947 42.059 0.159 0.000 0.903 31 L HN -0.036 nan 8.230 nan 0.000 0.435 32 R N -0.086 120.460 120.500 0.078 0.000 2.073 32 R HA -0.210 4.130 4.340 0.000 0.000 0.234 32 R C 2.240 178.565 176.300 0.042 0.000 1.134 32 R CA 1.614 57.754 56.100 0.067 0.000 0.952 32 R CB -0.260 30.065 30.300 0.041 0.000 0.850 32 R HN 0.235 nan 8.270 nan 0.000 0.433 33 E N 1.260 121.464 120.200 0.008 0.000 2.072 33 E HA -0.214 4.136 4.350 0.000 0.000 0.191 33 E C 1.791 178.350 176.600 -0.068 0.000 0.985 33 E CA 1.578 57.965 56.400 -0.021 0.000 0.801 33 E CB -0.036 29.648 29.700 -0.027 0.000 0.750 33 E HN 0.317 nan 8.360 nan 0.000 0.452 34 E N -1.394 118.729 120.200 -0.128 0.000 2.077 34 E HA -0.195 4.155 4.350 0.000 0.000 0.193 34 E C 1.106 177.433 176.600 -0.455 0.000 0.989 34 E CA 1.290 57.486 56.400 -0.340 0.000 0.800 34 E CB -0.105 29.289 29.700 -0.510 0.000 0.746 34 E HN 0.490 nan 8.360 nan 0.000 0.452 35 Y N -1.417 118.882 120.300 -0.000 0.000 2.444 35 Y HA 0.312 4.862 4.550 0.000 0.000 0.249 35 Y C 1.072 176.972 175.900 -0.001 0.000 1.134 35 Y CA 0.057 58.156 58.100 -0.001 0.000 1.261 35 Y CB 1.526 39.984 38.460 -0.002 0.000 1.143 35 Y HN 0.157 nan 8.280 nan 0.000 0.523 36 G N 1.405 110.268 108.800 0.105 0.000 2.272 36 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 36 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 36 G C -0.353 174.589 174.900 0.070 0.000 1.067 36 G CA 0.008 45.148 45.100 0.067 0.000 0.902 36 G HN 0.403 nan 8.290 nan 0.000 0.500 37 Q N -1.992 117.857 119.800 0.081 0.000 2.379 37 Q HA 0.503 4.843 4.340 0.000 0.000 0.278 37 Q C 0.941 176.971 176.000 0.050 0.000 1.068 37 Q CA -0.963 54.875 55.803 0.058 0.000 0.816 37 Q CB 1.574 30.345 28.738 0.055 0.000 1.387 37 Q HN 0.229 nan 8.270 nan 0.000 0.413 38 R N 1.273 121.792 120.500 0.033 0.000 2.127 38 R HA 0.056 4.396 4.340 0.000 0.000 0.217 38 R C 0.109 176.424 176.300 0.025 0.000 1.074 38 R CA 1.172 57.289 56.100 0.028 0.000 0.991 38 R CB 0.434 30.746 30.300 0.020 0.000 0.895 38 R HN 0.698 nan 8.270 nan 0.000 0.450 39 N N -1.431 117.281 118.700 0.020 0.000 2.853 39 N HA 0.326 5.066 4.740 0.000 0.000 0.258 39 N C -1.748 173.763 175.510 0.002 0.000 1.444 39 N CA -0.849 52.209 53.050 0.013 0.000 0.837 39 N CB 2.138 40.632 38.487 0.011 0.000 1.489 39 N HN -0.100 nan 8.380 nan 0.000 0.529 40 V N -0.516 119.395 119.914 -0.006 0.000 3.188 40 V HA 0.425 4.545 4.120 0.000 0.000 0.305 40 V C -1.029 175.055 176.094 -0.016 0.000 1.232 40 V CA -0.958 61.328 62.300 -0.024 0.000 1.043 40 V CB 2.494 34.289 31.823 -0.046 0.000 1.068 40 V HN 0.784 nan 8.190 nan 0.000 0.439 41 R N 2.938 123.424 120.500 -0.024 0.000 2.242 41 R HA 0.447 4.787 4.340 0.000 0.000 0.334 41 R C -0.936 175.357 176.300 -0.010 0.000 1.071 41 R CA -0.296 55.800 56.100 -0.005 0.000 0.922 41 R CB 0.730 31.027 30.300 -0.006 0.000 1.023 41 R HN 0.624 nan 8.270 nan 0.000 0.458 42 V N 5.658 125.573 119.914 0.001 0.000 2.557 42 V HA -0.066 4.054 4.120 0.000 0.000 0.301 42 V C 0.736 176.829 176.094 -0.001 0.000 1.026 42 V CA 0.585 62.884 62.300 -0.002 0.000 1.137 42 V CB 0.218 32.043 31.823 0.004 0.000 0.917 42 V HN 0.835 nan 8.190 nan 0.000 0.484 43 N N 2.832 121.525 118.700 -0.011 0.000 2.432 43 N HA 0.494 5.234 4.740 0.000 0.000 0.292 43 N C 0.688 176.192 175.510 -0.010 0.000 1.193 43 N CA -0.267 52.776 53.050 -0.012 0.000 0.878 43 N CB 1.989 40.462 38.487 -0.024 0.000 1.252 43 N HN 0.671 nan 8.380 nan 0.000 0.520 44 A N 0.138 122.951 122.820 -0.011 0.000 2.258 44 A HA 0.133 4.453 4.320 0.000 0.000 0.206 44 A C 1.321 178.900 177.584 -0.008 0.000 1.222 44 A CA 0.895 52.925 52.037 -0.011 0.000 0.822 44 A CB -0.656 18.334 19.000 -0.017 0.000 0.804 44 A HN 0.752 nan 8.150 nan 0.000 0.483 45 G N -1.186 107.608 108.800 -0.009 0.000 2.833 45 G HA2 0.187 4.147 3.960 0.000 0.000 0.214 45 G HA3 0.187 4.147 3.960 0.000 0.000 0.214 45 G C -0.168 174.730 174.900 -0.004 0.000 1.075 45 G CA -0.103 44.993 45.100 -0.007 0.000 0.799 45 G HN 0.372 nan 8.290 nan 0.000 0.541 46 D N 1.221 121.618 120.400 -0.006 0.000 2.368 46 D HA 0.352 4.992 4.640 0.000 0.000 0.240 46 D C 0.035 176.337 176.300 0.003 0.000 1.169 46 D CA 0.665 54.664 54.000 -0.003 0.000 0.906 46 D CB 1.059 41.855 40.800 -0.006 0.000 1.187 46 D HN -0.132 nan 8.370 nan 0.000 0.435 47 T N 0.594 115.153 114.554 0.008 0.000 2.859 47 T HA 0.526 4.876 4.350 0.000 0.000 0.281 47 T C -0.260 174.447 174.700 0.012 0.000 1.005 47 T CA -0.536 61.570 62.100 0.011 0.000 1.025 47 T CB 1.503 70.379 68.868 0.014 0.000 0.977 47 T HN 0.018 nan 8.240 nan 0.000 0.458 48 V N 2.604 122.525 119.914 0.012 0.000 3.078 48 V HA 0.579 4.699 4.120 0.000 0.000 0.311 48 V C -1.201 174.903 176.094 0.017 0.000 1.138 48 V CA -1.010 61.298 62.300 0.013 0.000 1.007 48 V CB 2.432 34.260 31.823 0.009 0.000 1.045 48 V HN 1.007 nan 8.190 nan 0.000 0.432 49 E N 2.642 122.854 120.200 0.020 0.000 2.191 49 E HA 0.629 4.979 4.350 0.000 0.000 0.263 49 E C -1.408 175.210 176.600 0.030 0.000 0.881 49 E CA -0.717 55.699 56.400 0.026 0.000 0.757 49 E CB 1.976 31.692 29.700 0.027 0.000 1.147 49 E HN 0.304 nan 8.360 nan 0.000 0.414 50 V N 5.286 125.225 119.914 0.041 0.000 2.479 50 V HA -0.007 4.113 4.120 0.000 0.000 0.281 50 V C 0.898 177.024 176.094 0.053 0.000 1.031 50 V CA 0.133 62.465 62.300 0.053 0.000 1.038 50 V CB 0.303 32.180 31.823 0.091 0.000 0.981 50 V HN 0.822 nan 8.190 nan 0.000 0.478 51 L N 4.007 125.256 121.223 0.044 0.000 2.638 51 L HA 0.286 4.626 4.340 0.000 0.000 0.232 51 L C 1.933 178.826 176.870 0.038 0.000 1.099 51 L CA 0.114 54.976 54.840 0.037 0.000 0.883 51 L CB 0.017 42.093 42.059 0.028 0.000 1.136 51 L HN 0.556 nan 8.230 nan 0.000 0.492 52 R N -0.311 120.217 120.500 0.047 0.000 2.444 52 R HA 0.282 4.622 4.340 0.000 0.000 0.201 52 R C 1.130 177.463 176.300 0.055 0.000 0.861 52 R CA 0.696 56.823 56.100 0.044 0.000 1.034 52 R CB -0.222 30.098 30.300 0.035 0.000 1.347 52 R HN 0.187 nan 8.270 nan 0.000 0.659 53 G N 1.060 109.913 108.800 0.089 0.000 2.441 53 G HA2 -0.088 3.873 3.960 0.000 0.000 0.258 53 G HA3 -0.088 3.873 3.960 0.000 0.000 0.258 53 G C 0.333 175.281 174.900 0.080 0.000 1.487 53 G CA 0.010 45.178 45.100 0.113 0.000 1.058 53 G HN 0.029 nan 8.290 nan 0.000 0.552 54 D N -0.739 119.697 120.400 0.060 0.000 2.317 54 D HA 0.001 4.641 4.640 0.000 0.000 0.211 54 D C 1.661 177.797 176.300 -0.273 0.000 0.966 54 D CA 0.647 54.560 54.000 -0.144 0.000 0.876 54 D CB 0.016 40.648 40.800 -0.279 0.000 0.927 54 D HN 0.237 nan 8.370 nan 0.000 0.519 55 F N 0.899 120.846 119.950 -0.005 0.000 2.660 55 F HA 0.306 4.833 4.527 0.000 0.000 0.302 55 F C 1.184 176.983 175.800 -0.002 0.000 1.103 55 F CA -0.587 57.410 58.000 -0.005 0.000 1.340 55 F CB -0.304 38.691 39.000 -0.007 0.000 1.048 55 F HN -0.243 nan 8.300 nan 0.000 0.551 56 A N 0.419 123.310 122.820 0.118 0.000 2.567 56 A HA 0.375 4.695 4.320 0.000 0.000 0.240 56 A C 1.560 179.178 177.584 0.056 0.000 1.053 56 A CA 1.047 53.130 52.037 0.076 0.000 0.755 56 A CB -0.682 18.344 19.000 0.042 0.000 0.978 56 A HN 0.942 nan 8.150 nan 0.000 0.507 57 G N 1.619 110.452 108.800 0.055 0.000 2.279 57 G HA2 -0.186 3.774 3.960 0.000 0.000 0.223 57 G HA3 -0.186 3.774 3.960 0.000 0.000 0.223 57 G C 0.147 175.077 174.900 0.050 0.000 1.015 57 G CA 0.323 45.448 45.100 0.042 0.000 0.621 57 G HN 0.846 nan 8.290 nan 0.000 0.506 58 E N 1.042 121.287 120.200 0.076 0.000 2.349 58 E HA 0.532 4.882 4.350 0.000 0.000 0.265 58 E C -0.074 176.562 176.600 0.060 0.000 1.064 58 E CA -0.027 56.420 56.400 0.080 0.000 0.886 58 E CB 0.899 30.678 29.700 0.133 0.000 1.036 58 E HN 0.516 nan 8.360 nan 0.000 0.413 59 E N -0.108 120.119 120.200 0.045 0.000 2.299 59 E HA 0.692 5.042 4.350 0.000 0.000 0.265 59 E C -0.523 176.091 176.600 0.024 0.000 0.911 59 E CA -0.875 55.544 56.400 0.031 0.000 0.789 59 E CB 2.206 31.922 29.700 0.026 0.000 1.246 59 E HN 0.581 nan 8.360 nan 0.000 0.427 60 G N 0.796 109.605 108.800 0.016 0.000 2.368 60 G HA2 0.130 4.090 3.960 0.000 0.000 0.293 60 G HA3 0.130 4.090 3.960 0.000 0.000 0.293 60 G C -1.642 173.262 174.900 0.007 0.000 1.467 60 G CA -0.832 44.274 45.100 0.010 0.000 0.804 60 G HN 0.467 nan 8.290 nan 0.000 0.535 61 E N -0.080 120.124 120.200 0.006 0.000 2.313 61 E HA 0.454 4.804 4.350 0.000 0.000 0.276 61 E C 0.028 176.631 176.600 0.006 0.000 1.031 61 E CA -0.575 55.829 56.400 0.006 0.000 0.857 61 E CB 1.308 31.012 29.700 0.007 0.000 1.040 61 E HN 0.267 nan 8.360 nan 0.000 0.408 62 V N 6.735 126.652 119.914 0.006 0.000 2.479 62 V HA -0.045 4.075 4.120 0.000 0.000 0.281 62 V C 1.123 177.223 176.094 0.011 0.000 1.031 62 V CA -0.031 62.275 62.300 0.009 0.000 1.038 62 V CB 0.655 32.480 31.823 0.005 0.000 0.981 62 V HN 0.746 nan 8.190 nan 0.000 0.478 63 I N 3.173 123.758 120.570 0.025 0.000 3.265 63 I HA 0.196 4.366 4.170 0.000 0.000 0.282 63 I C 0.771 176.884 176.117 -0.007 0.000 1.207 63 I CA 0.755 62.068 61.300 0.022 0.000 1.449 63 I CB -0.630 37.399 38.000 0.048 0.000 1.121 63 I HN 0.771 nan 8.210 nan 0.000 0.442 64 N N -0.428 118.255 118.700 -0.029 0.000 2.446 64 N HA 0.408 5.148 4.740 0.000 0.000 0.272 64 N C -1.651 173.777 175.510 -0.138 0.000 1.127 64 N CA -0.244 52.727 53.050 -0.132 0.000 0.896 64 N CB 2.262 40.559 38.487 -0.316 0.000 1.658 64 N HN -0.265 nan 8.380 nan 0.000 0.483 65 V N 2.103 121.947 119.914 -0.117 0.000 2.409 65 V HA 0.371 4.491 4.120 0.000 0.000 0.290 65 V C -1.014 175.026 176.094 -0.090 0.000 1.017 65 V CA -0.776 61.478 62.300 -0.077 0.000 0.841 65 V CB 1.383 33.191 31.823 -0.025 0.000 1.003 65 V HN 0.680 nan 8.190 nan 0.000 0.426 66 D N 4.121 124.462 120.400 -0.099 0.000 2.317 66 D HA 0.353 4.993 4.640 0.000 0.000 0.234 66 D C 0.862 177.126 176.300 -0.059 0.000 1.112 66 D CA -0.209 53.740 54.000 -0.085 0.000 0.840 66 D CB 1.882 42.629 40.800 -0.088 0.000 1.078 66 D HN 0.396 nan 8.370 nan 0.000 0.486 67 L N 2.815 123.998 121.223 -0.067 0.000 2.072 67 L HA -0.112 4.228 4.340 0.000 0.000 0.205 67 L C 1.980 178.804 176.870 -0.078 0.000 1.079 67 L CA 0.675 55.461 54.840 -0.090 0.000 0.752 67 L CB -0.134 41.840 42.059 -0.143 0.000 0.906 67 L HN 0.441 nan 8.230 nan 0.000 0.436 68 D N 0.879 121.241 120.400 -0.063 0.000 2.092 68 D HA -0.215 4.425 4.640 0.000 0.000 0.193 68 D C 1.887 178.166 176.300 -0.036 0.000 0.994 68 D CA 1.591 55.563 54.000 -0.048 0.000 0.828 68 D CB 0.132 40.909 40.800 -0.037 0.000 0.963 68 D HN 0.136 nan 8.370 nan 0.000 0.450 69 K N -0.475 119.908 120.400 -0.028 0.000 2.444 69 K HA 0.357 4.677 4.320 0.000 0.000 0.193 69 K C 0.491 177.083 176.600 -0.013 0.000 1.024 69 K CA 0.523 56.802 56.287 -0.014 0.000 1.077 69 K CB 0.358 32.858 32.500 -0.000 0.000 0.833 69 K HN 0.179 nan 8.250 nan 0.000 0.517 70 A N 0.881 123.686 122.820 -0.025 0.000 2.610 70 A HA -0.150 4.170 4.320 0.000 0.000 0.299 70 A C -0.167 177.414 177.584 -0.005 0.000 1.487 70 A CA 0.553 52.577 52.037 -0.022 0.000 0.743 70 A CB -1.911 17.076 19.000 -0.022 0.000 1.070 70 A HN 0.079 nan 8.150 nan 0.000 0.439 71 V N 0.654 120.569 119.914 0.001 0.000 3.114 71 V HA 0.811 4.931 4.120 0.000 0.000 0.308 71 V C 0.186 176.300 176.094 0.034 0.000 1.168 71 V CA -0.155 62.161 62.300 0.027 0.000 1.015 71 V CB 2.343 34.197 31.823 0.052 0.000 1.050 71 V HN 1.078 nan 8.190 nan 0.000 0.433 72 I N -0.549 120.062 120.570 0.069 0.000 2.740 72 I HA 0.748 4.918 4.170 0.000 0.000 0.303 72 I C -1.181 175.077 176.117 0.235 0.000 1.044 72 I CA -0.696 60.653 61.300 0.082 0.000 1.064 72 I CB 2.399 40.420 38.000 0.034 0.000 1.249 72 I HN 0.542 nan 8.210 nan 0.000 0.433 73 H N 3.716 122.757 119.070 -0.048 0.000 2.476 73 H HA 0.661 5.217 4.556 0.000 0.000 0.328 73 H C -0.744 174.545 175.328 -0.065 0.000 1.073 73 H CA -0.861 55.148 56.048 -0.064 0.000 1.229 73 H CB 2.007 31.738 29.762 -0.052 0.000 1.432 73 H HN 0.428 nan 8.280 nan 0.000 0.477 74 V N 2.768 122.681 119.914 -0.001 0.000 2.513 74 V HA 0.127 4.247 4.120 0.000 0.000 0.299 74 V C 0.548 176.613 176.094 -0.049 0.000 1.035 74 V CA -1.089 61.194 62.300 -0.028 0.000 0.889 74 V CB 1.833 33.621 31.823 -0.058 0.000 0.988 74 V HN 0.762 nan 8.190 nan 0.000 0.440 75 E N 3.491 123.680 120.200 -0.019 0.000 2.529 75 E HA -0.048 4.302 4.350 0.000 0.000 0.259 75 E C 0.192 176.775 176.600 -0.028 0.000 0.966 75 E CA 0.641 57.031 56.400 -0.017 0.000 0.937 75 E CB 0.170 29.869 29.700 -0.000 0.000 0.923 75 E HN 0.771 nan 8.360 nan 0.000 0.468 76 D N 1.459 121.843 120.400 -0.028 0.000 2.792 76 D HA -0.172 4.468 4.640 0.000 0.000 0.192 76 D C -0.452 175.828 176.300 -0.033 0.000 1.007 76 D CA 0.988 54.983 54.000 -0.008 0.000 1.020 76 D CB -1.018 39.796 40.800 0.024 0.000 1.089 76 D HN 0.260 nan 8.370 nan 0.000 0.438 77 V N 2.273 122.086 119.914 -0.168 0.000 2.276 77 V HA 0.359 4.479 4.120 0.000 0.000 0.249 77 V C 0.975 176.796 176.094 -0.454 0.000 1.160 77 V CA 0.819 62.816 62.300 -0.506 0.000 1.042 77 V CB 0.494 31.952 31.823 -0.609 0.000 1.224 77 V HN 0.329 nan 8.190 nan 0.000 0.496 78 T N 2.172 116.608 114.554 -0.196 0.000 2.864 78 T HA 0.840 5.190 4.350 0.000 0.000 0.289 78 T C -0.829 173.925 174.700 0.091 0.000 1.082 78 T CA -0.901 61.153 62.100 -0.078 0.000 1.009 78 T CB 2.095 70.946 68.868 -0.029 0.000 1.234 78 T HN 0.162 nan 8.240 nan 0.000 0.526 79 L N 0.455 121.704 121.223 0.044 0.000 2.381 79 L HA 0.584 4.924 4.340 0.000 0.000 0.268 79 L C -0.243 176.650 176.870 0.038 0.000 0.997 79 L CA -0.953 53.931 54.840 0.073 0.000 0.818 79 L CB 2.268 44.357 42.059 0.050 0.000 1.310 79 L HN 0.833 nan 8.230 nan 0.000 0.416 80 E N 3.341 123.564 120.200 0.038 0.000 2.130 80 E HA 0.239 4.589 4.350 0.000 0.000 0.284 80 E C -0.714 175.896 176.600 0.016 0.000 1.018 80 E CA -0.553 55.861 56.400 0.023 0.000 0.817 80 E CB 0.903 30.616 29.700 0.022 0.000 1.078 80 E HN 0.369 nan 8.360 nan 0.000 0.396 81 K N 2.083 122.489 120.400 0.011 0.000 2.136 81 K HA 0.088 4.408 4.320 0.000 0.000 0.237 81 K C 1.152 177.757 176.600 0.008 0.000 1.048 81 K CA -0.022 56.270 56.287 0.008 0.000 0.880 81 K CB 0.490 32.993 32.500 0.006 0.000 1.105 81 K HN 0.514 nan 8.250 nan 0.000 0.507 82 T N 1.089 115.647 114.554 0.006 0.000 2.777 82 T HA -0.151 4.199 4.350 0.000 0.000 0.266 82 T C 1.233 175.936 174.700 0.005 0.000 1.040 82 T CA 1.901 64.004 62.100 0.005 0.000 1.141 82 T CB -0.399 68.472 68.868 0.004 0.000 0.868 82 T HN 0.721 nan 8.240 nan 0.000 0.444 83 D N 0.779 121.181 120.400 0.005 0.000 2.378 83 D HA 0.161 4.801 4.640 0.000 0.000 0.222 83 D C 1.558 177.861 176.300 0.005 0.000 0.980 83 D CA 0.946 54.949 54.000 0.005 0.000 0.907 83 D CB -0.653 40.149 40.800 0.004 0.000 0.899 83 D HN 0.525 nan 8.370 nan 0.000 0.527 84 G N -0.175 108.628 108.800 0.006 0.000 2.238 84 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 84 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 84 G C 0.063 174.968 174.900 0.008 0.000 0.996 84 G CA 0.039 45.143 45.100 0.007 0.000 0.632 84 G HN 0.600 nan 8.290 nan 0.000 0.503 85 E N 0.961 121.165 120.200 0.007 0.000 2.415 85 E HA 0.376 4.726 4.350 0.000 0.000 0.262 85 E C -0.209 176.395 176.600 0.006 0.000 1.038 85 E CA -0.054 56.350 56.400 0.006 0.000 0.921 85 E CB 0.329 30.032 29.700 0.005 0.000 0.950 85 E HN 0.377 nan 8.360 nan 0.000 0.438 86 E N 3.146 123.350 120.200 0.005 0.000 2.092 86 E HA 0.250 4.600 4.350 0.000 0.000 0.271 86 E C -1.013 175.583 176.600 -0.008 0.000 0.919 86 E CA -0.753 55.650 56.400 0.004 0.000 0.760 86 E CB 1.227 30.932 29.700 0.008 0.000 1.106 86 E HN 0.382 nan 8.360 nan 0.000 0.408 87 V N 2.180 122.083 119.914 -0.017 0.000 2.667 87 V HA 0.690 4.810 4.120 0.000 0.000 0.308 87 V C -2.435 173.603 176.094 -0.093 0.000 1.048 87 V CA -2.626 59.650 62.300 -0.041 0.000 0.928 87 V CB 1.353 33.157 31.823 -0.030 0.000 1.004 87 V HN 0.542 nan 8.190 nan 0.000 0.444 88 P HA 0.205 nan 4.420 nan 0.000 0.271 88 P C -0.958 176.133 177.300 -0.348 0.000 1.218 88 P CA -0.204 62.700 63.100 -0.327 0.000 0.780 88 P CB 0.812 32.162 31.700 -0.584 0.000 0.901 89 R N 4.470 124.757 120.500 -0.355 0.000 2.215 89 R HA 0.416 4.756 4.340 0.000 0.000 0.337 89 R C -2.496 173.623 176.300 -0.301 0.000 1.010 89 R CA -2.643 53.290 56.100 -0.279 0.000 0.871 89 R CB -0.748 29.372 30.300 -0.301 0.000 1.134 89 R HN 0.281 nan 8.270 nan 0.000 0.477 90 P HA -0.003 nan 4.420 nan 0.000 0.264 90 P C -0.895 176.368 177.300 -0.062 0.000 1.183 90 P CA 0.344 63.384 63.100 -0.100 0.000 0.763 90 P CB 0.523 32.216 31.700 -0.012 0.000 0.807 91 L N 2.302 123.510 121.223 -0.026 0.000 2.354 91 L HA 0.436 4.776 4.340 0.000 0.000 0.269 91 L C 0.329 177.203 176.870 0.007 0.000 1.005 91 L CA -0.851 53.977 54.840 -0.020 0.000 0.819 91 L CB 1.996 44.029 42.059 -0.043 0.000 1.311 91 L HN 0.294 nan 8.230 nan 0.000 0.423 92 D N 0.737 121.143 120.400 0.009 0.000 2.277 92 D HA 0.053 4.693 4.640 0.000 0.000 0.249 92 D C 1.106 177.413 176.300 0.011 0.000 1.134 92 D CA -0.123 53.884 54.000 0.012 0.000 0.863 92 D CB 2.021 42.828 40.800 0.012 0.000 1.143 92 D HN 0.747 nan 8.370 nan 0.000 0.458 93 T N 0.301 114.861 114.554 0.011 0.000 2.849 93 T HA -0.224 4.126 4.350 0.000 0.000 0.270 93 T C 1.840 176.547 174.700 0.012 0.000 1.066 93 T CA 1.499 63.606 62.100 0.011 0.000 1.130 93 T CB -0.121 68.753 68.868 0.010 0.000 0.864 93 T HN 0.292 nan 8.240 nan 0.000 0.481 94 S N 1.929 117.636 115.700 0.011 0.000 2.442 94 S HA -0.090 4.380 4.470 0.000 0.000 0.236 94 S C 1.476 176.086 174.600 0.015 0.000 1.007 94 S CA 0.868 59.075 58.200 0.012 0.000 0.965 94 S CB -0.657 62.550 63.200 0.011 0.000 0.773 94 S HN 0.573 nan 8.310 nan 0.000 0.504 95 N N 0.639 119.350 118.700 0.018 0.000 2.251 95 N HA 0.296 5.036 4.740 0.000 0.000 0.217 95 N C -0.785 174.739 175.510 0.024 0.000 1.124 95 N CA 0.071 53.135 53.050 0.023 0.000 0.843 95 N CB 1.071 39.576 38.487 0.029 0.000 1.024 95 N HN 0.204 nan 8.380 nan 0.000 0.501 96 V N 0.233 120.158 119.914 0.019 0.000 3.040 96 V HA 0.477 4.597 4.120 0.000 0.000 0.312 96 V C -0.509 175.595 176.094 0.018 0.000 1.115 96 V CA -0.956 61.355 62.300 0.018 0.000 0.998 96 V CB 3.461 35.292 31.823 0.013 0.000 1.042 96 V HN 0.017 nan 8.190 nan 0.000 0.433 97 R N 2.285 122.796 120.500 0.019 0.000 2.575 97 R HA 0.660 5.000 4.340 0.000 0.000 0.293 97 R C -1.874 174.437 176.300 0.019 0.000 0.983 97 R CA -0.453 55.659 56.100 0.019 0.000 0.887 97 R CB 2.055 32.368 30.300 0.021 0.000 1.184 97 R HN 0.503 nan 8.270 nan 0.000 0.445 98 V N 4.370 124.295 119.914 0.019 0.000 2.455 98 V HA 0.096 4.216 4.120 0.000 0.000 0.273 98 V C 1.414 177.524 176.094 0.026 0.000 1.045 98 V CA 0.214 62.525 62.300 0.018 0.000 0.976 98 V CB 1.056 32.887 31.823 0.013 0.000 0.993 98 V HN 1.025 nan 8.190 nan 0.000 0.475 99 T N -0.433 114.137 114.554 0.026 0.000 3.015 99 T HA 0.156 4.506 4.350 0.000 0.000 0.250 99 T C 0.345 175.066 174.700 0.036 0.000 1.057 99 T CA 0.133 62.251 62.100 0.030 0.000 1.066 99 T CB 0.421 69.304 68.868 0.025 0.000 0.959 99 T HN 0.616 nan 8.240 nan 0.000 0.488 100 D N 0.100 120.519 120.400 0.031 0.000 2.859 100 D HA 0.461 5.101 4.640 0.000 0.000 0.223 100 D C -1.447 174.867 176.300 0.023 0.000 1.218 100 D CA -0.518 53.502 54.000 0.034 0.000 0.850 100 D CB 2.589 43.405 40.800 0.026 0.000 1.656 100 D HN 0.178 nan 8.370 nan 0.000 0.484 101 L N 1.904 123.143 121.223 0.026 0.000 2.334 101 L HA 0.339 4.679 4.340 0.000 0.000 0.276 101 L C 0.022 176.889 176.870 -0.006 0.000 1.014 101 L CA -0.856 53.981 54.840 -0.003 0.000 0.815 101 L CB 1.973 44.011 42.059 -0.035 0.000 1.268 101 L HN 0.302 nan 8.230 nan 0.000 0.428 102 D N 3.470 123.858 120.400 -0.019 0.000 2.380 102 D HA 0.229 4.869 4.640 0.000 0.000 0.230 102 D C -0.010 176.273 176.300 -0.029 0.000 1.154 102 D CA -0.117 53.874 54.000 -0.016 0.000 0.859 102 D CB 1.120 41.911 40.800 -0.016 0.000 1.045 102 D HN 0.421 nan 8.370 nan 0.000 0.495 103 L N 3.481 124.692 121.223 -0.020 0.000 2.928 103 L HA 0.209 4.549 4.340 0.000 0.000 0.246 103 L C 1.612 178.472 176.870 -0.017 0.000 1.239 103 L CA -0.177 54.647 54.840 -0.027 0.000 1.035 103 L CB 0.190 42.239 42.059 -0.016 0.000 1.360 103 L HN 0.299 nan 8.230 nan 0.000 0.529 104 E N 0.169 120.360 120.200 -0.015 0.000 2.333 104 E HA -0.154 4.196 4.350 0.000 0.000 0.198 104 E C 0.317 176.908 176.600 -0.014 0.000 1.007 104 E CA 0.587 56.981 56.400 -0.010 0.000 0.845 104 E CB 0.159 29.854 29.700 -0.009 0.000 0.766 104 E HN 0.328 nan 8.360 nan 0.000 0.507 105 D N 0.248 120.634 120.400 -0.022 0.000 2.232 105 D HA 0.033 4.673 4.640 0.000 0.000 0.242 105 D C 0.441 176.726 176.300 -0.026 0.000 1.093 105 D CA -0.053 53.932 54.000 -0.025 0.000 0.845 105 D CB 1.102 41.882 40.800 -0.033 0.000 1.124 105 D HN -0.095 nan 8.370 nan 0.000 0.467 106 E N 2.387 122.575 120.200 -0.019 0.000 2.077 106 E HA -0.188 4.162 4.350 0.000 0.000 0.193 106 E C 1.431 178.018 176.600 -0.022 0.000 0.989 106 E CA 1.116 57.506 56.400 -0.015 0.000 0.800 106 E CB 0.237 29.930 29.700 -0.011 0.000 0.746 106 E HN 0.490 nan 8.360 nan 0.000 0.452 107 K N 0.586 120.969 120.400 -0.027 0.000 2.057 107 K HA -0.148 4.172 4.320 0.000 0.000 0.207 107 K C 2.307 178.878 176.600 -0.047 0.000 1.049 107 K CA 0.987 57.254 56.287 -0.034 0.000 0.931 107 K CB -0.134 32.345 32.500 -0.035 0.000 0.714 107 K HN -0.005 nan 8.250 nan 0.000 0.440 108 R N 1.537 122.002 120.500 -0.058 0.000 2.066 108 R HA -0.174 4.166 4.340 0.000 0.000 0.232 108 R C 2.240 178.484 176.300 -0.094 0.000 1.131 108 R CA 1.704 57.756 56.100 -0.080 0.000 0.955 108 R CB -0.053 30.197 30.300 -0.084 0.000 0.851 108 R HN 0.242 nan 8.270 nan 0.000 0.432 109 E N -0.126 120.028 120.200 -0.076 0.000 2.058 109 E HA -0.219 4.131 4.350 0.000 0.000 0.194 109 E C 1.777 178.351 176.600 -0.042 0.000 0.997 109 E CA 1.374 57.731 56.400 -0.072 0.000 0.801 109 E CB -0.141 29.544 29.700 -0.025 0.000 0.746 109 E HN 0.463 nan 8.360 nan 0.000 0.450 110 A N 1.290 124.095 122.820 -0.025 0.000 1.908 110 A HA -0.210 4.110 4.320 0.000 0.000 0.218 110 A C 2.225 179.800 177.584 -0.015 0.000 1.181 110 A CA 1.640 53.672 52.037 -0.008 0.000 0.627 110 A CB -0.589 18.406 19.000 -0.009 0.000 0.818 110 A HN 0.219 nan 8.150 nan 0.000 0.445 111 R N -0.706 119.772 120.500 -0.037 0.000 2.081 111 R HA -0.048 4.292 4.340 0.000 0.000 0.235 111 R C 2.062 178.335 176.300 -0.046 0.000 1.131 111 R CA 1.382 57.458 56.100 -0.041 0.000 0.960 111 R CB -0.338 29.927 30.300 -0.058 0.000 0.856 111 R HN 0.563 nan 8.270 nan 0.000 0.436 112 L N 0.086 121.255 121.223 -0.090 0.000 2.005 112 L HA -0.163 4.177 4.340 0.000 0.000 0.207 112 L C 2.218 179.107 176.870 0.032 0.000 1.072 112 L CA 1.555 56.313 54.840 -0.136 0.000 0.744 112 L CB -0.325 41.469 42.059 -0.442 0.000 0.895 112 L HN 0.255 nan 8.230 nan 0.000 0.433 113 E N -0.222 120.031 120.200 0.089 0.000 2.150 113 E HA -0.111 4.239 4.350 0.000 0.000 0.193 113 E C 1.016 177.673 176.600 0.094 0.000 0.985 113 E CA 0.691 57.195 56.400 0.173 0.000 0.814 113 E CB 0.048 29.838 29.700 0.152 0.000 0.752 113 E HN 0.442 nan 8.360 nan 0.000 0.466 114 S N 0.846 116.577 115.700 0.051 0.000 2.568 114 S HA -0.036 4.434 4.470 0.000 0.000 0.282 114 S C 0.874 175.496 174.600 0.037 0.000 1.338 114 S CA -0.043 58.178 58.200 0.034 0.000 1.045 114 S CB 1.300 64.510 63.200 0.017 0.000 0.873 114 S HN 0.295 nan 8.310 nan 0.000 0.516 115 E N 0.676 120.893 120.200 0.029 0.000 2.340 115 E HA 0.013 4.363 4.350 0.000 0.000 0.194 115 E C 0.551 177.163 176.600 0.020 0.000 0.996 115 E CA 0.367 56.783 56.400 0.028 0.000 0.869 115 E CB -0.139 29.575 29.700 0.023 0.000 0.835 115 E HN 0.663 nan 8.360 nan 0.000 0.493 116 D N 0.558 120.967 120.400 0.015 0.000 2.355 116 D HA 0.022 4.662 4.640 0.000 0.000 0.218 116 D C -0.150 176.156 176.300 0.009 0.000 1.004 116 D CA 0.649 54.655 54.000 0.011 0.000 0.880 116 D CB 0.223 41.028 40.800 0.008 0.000 0.911 116 D HN 0.193 nan 8.370 nan 0.000 0.528 117 D N -0.300 120.104 120.400 0.008 0.000 2.581 117 D HA 0.212 4.852 4.640 0.000 0.000 0.232 117 D C -0.943 175.357 176.300 0.000 0.000 1.143 117 D CA -0.408 53.593 54.000 0.002 0.000 0.881 117 D CB 2.451 43.249 40.800 -0.003 0.000 1.500 117 D HN -0.093 nan 8.370 nan 0.000 0.458 118 S N 0.235 115.931 115.700 -0.006 0.000 2.536 118 S HA 0.893 5.363 4.470 0.000 0.000 0.298 118 S C -0.416 174.166 174.600 -0.030 0.000 1.083 118 S CA -0.710 57.483 58.200 -0.012 0.000 0.995 118 S CB 1.979 65.177 63.200 -0.003 0.000 1.058 118 S HN 0.545 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.790 122.820 -0.049 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 119 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486