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 1jj2_1_S 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 -0.002 0.000 0.593 2 K N 1.515 121.914 120.400 -0.001 0.000 2.361 2 K HA 0.178 4.498 4.320 0.000 0.000 0.194 2 K C 0.038 176.638 176.600 -0.001 0.000 1.032 2 K CA -0.219 56.068 56.287 -0.001 0.000 1.048 2 K CB 0.119 32.619 32.500 -0.000 0.000 0.842 2 K HN 0.648 nan 8.250 nan 0.000 0.526 3 Q N 2.020 121.819 119.800 -0.001 0.000 2.293 3 Q HA 0.094 4.434 4.340 0.000 0.000 0.263 3 Q C -2.050 173.948 176.000 -0.002 0.000 1.002 3 Q CA -1.869 53.933 55.803 -0.001 0.000 0.910 3 Q CB 1.042 29.780 28.738 -0.001 0.000 1.185 3 Q HN -0.021 nan 8.270 nan 0.000 0.401 4 P HA -0.237 nan 4.420 nan 0.000 0.216 4 P C 0.336 177.634 177.300 -0.003 0.000 1.154 4 P CA 1.325 64.424 63.100 -0.002 0.000 0.865 4 P CB 0.319 32.018 31.700 -0.001 0.000 0.789 5 D N -0.833 119.566 120.400 -0.002 0.000 2.097 5 D HA -0.140 4.500 4.640 0.000 0.000 0.195 5 D C 1.847 178.145 176.300 -0.004 0.000 0.989 5 D CA 1.176 55.174 54.000 -0.003 0.000 0.827 5 D CB -0.419 40.379 40.800 -0.002 0.000 0.966 5 D HN 0.193 nan 8.370 nan 0.000 0.456 6 K N 0.069 120.467 120.400 -0.003 0.000 2.148 6 K HA -0.085 4.235 4.320 0.000 0.000 0.204 6 K C 2.127 178.724 176.600 -0.006 0.000 1.050 6 K CA 0.646 56.930 56.287 -0.004 0.000 0.942 6 K CB 0.066 32.564 32.500 -0.003 0.000 0.724 6 K HN 0.134 nan 8.250 nan 0.000 0.446 7 Q N 0.736 120.533 119.800 -0.005 0.000 2.020 7 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 7 Q C 2.102 178.097 176.000 -0.008 0.000 0.982 7 Q CA 1.494 57.293 55.803 -0.007 0.000 0.838 7 Q CB -0.135 28.600 28.738 -0.005 0.000 0.899 7 Q HN 0.309 nan 8.270 nan 0.000 0.423 8 R N 0.578 121.074 120.500 -0.007 0.000 2.096 8 R HA -0.122 4.218 4.340 0.000 0.000 0.235 8 R C 2.367 178.661 176.300 -0.010 0.000 1.127 8 R CA 1.357 57.452 56.100 -0.008 0.000 0.968 8 R CB -0.235 30.061 30.300 -0.006 0.000 0.861 8 R HN 0.172 nan 8.270 nan 0.000 0.440 9 K N 1.164 121.559 120.400 -0.009 0.000 2.002 9 K HA -0.141 4.179 4.320 0.000 0.000 0.209 9 K C 2.148 178.740 176.600 -0.013 0.000 1.048 9 K CA 2.018 58.300 56.287 -0.010 0.000 0.930 9 K CB -0.089 32.406 32.500 -0.007 0.000 0.714 9 K HN 0.173 nan 8.250 nan 0.000 0.438 10 S N 0.098 115.790 115.700 -0.014 0.000 2.442 10 S HA -0.156 4.314 4.470 0.000 0.000 0.236 10 S C 1.859 176.444 174.600 -0.025 0.000 1.007 10 S CA 0.957 59.146 58.200 -0.018 0.000 0.965 10 S CB -0.170 63.020 63.200 -0.016 0.000 0.773 10 S HN 0.433 nan 8.310 nan 0.000 0.504 11 Q N 0.443 120.230 119.800 -0.022 0.000 2.163 11 Q HA 0.191 4.531 4.340 0.000 0.000 0.198 11 Q C 2.449 178.432 176.000 -0.029 0.000 0.954 11 Q CA 0.597 56.384 55.803 -0.027 0.000 0.851 11 Q CB -0.057 28.668 28.738 -0.020 0.000 0.928 11 Q HN 0.508 nan 8.270 nan 0.000 0.459 12 R N 0.254 120.740 120.500 -0.022 0.000 2.193 12 R HA 0.042 4.382 4.340 0.000 0.000 0.213 12 R C 1.309 177.595 176.300 -0.023 0.000 1.055 12 R CA 0.730 56.817 56.100 -0.021 0.000 0.995 12 R CB 0.313 30.604 30.300 -0.015 0.000 0.893 12 R HN 0.058 nan 8.270 nan 0.000 0.459 13 R N -0.412 120.074 120.500 -0.024 0.000 2.432 13 R HA 0.271 4.612 4.340 0.000 0.000 0.260 13 R C -0.058 176.225 176.300 -0.029 0.000 0.935 13 R CA -0.189 55.898 56.100 -0.022 0.000 1.080 13 R CB 1.086 31.377 30.300 -0.015 0.000 1.155 13 R HN -0.013 nan 8.270 nan 0.000 0.531 14 A N 3.103 125.897 122.820 -0.043 0.000 2.540 14 A HA 0.180 4.500 4.320 0.000 0.000 0.239 14 A C -2.083 175.459 177.584 -0.071 0.000 1.061 14 A CA -0.820 51.177 52.037 -0.066 0.000 0.758 14 A CB -0.104 18.843 19.000 -0.088 0.000 0.991 14 A HN -0.043 nan 8.150 nan 0.000 0.502 15 P HA 0.072 nan 4.420 nan 0.000 0.270 15 P C 1.182 178.447 177.300 -0.058 0.000 1.223 15 P CA -0.432 62.658 63.100 -0.016 0.000 0.785 15 P CB 0.413 32.162 31.700 0.080 0.000 0.923 16 L N 1.269 122.491 121.223 -0.002 0.000 2.064 16 L HA -0.274 4.066 4.340 0.000 0.000 0.216 16 L C 2.368 179.170 176.870 -0.114 0.000 1.077 16 L CA 1.821 56.628 54.840 -0.055 0.000 0.766 16 L CB -0.886 41.166 42.059 -0.012 0.000 0.890 16 L HN 0.670 nan 8.230 nan 0.000 0.435 17 H N -0.999 118.031 119.070 -0.067 0.000 2.547 17 H HA -0.040 4.516 4.556 0.000 0.000 0.272 17 H C 1.330 176.685 175.328 0.045 0.000 0.989 17 H CA 0.766 56.829 56.048 0.025 0.000 1.214 17 H CB -0.143 29.677 29.762 0.097 0.000 1.389 17 H HN 0.492 nan 8.280 nan 0.000 0.577 18 E N 0.649 120.519 120.200 -0.549 0.000 2.479 18 E HA 0.108 4.458 4.350 0.000 0.000 0.193 18 E C 1.605 178.083 176.600 -0.202 0.000 1.049 18 E CA -0.245 55.917 56.400 -0.397 0.000 0.870 18 E CB 0.402 29.859 29.700 -0.405 0.000 0.944 18 E HN 0.433 nan 8.360 nan 0.000 0.492 19 R N -0.304 120.059 120.500 -0.229 0.000 2.280 19 R HA 0.065 4.405 4.340 0.000 0.000 0.195 19 R C 1.530 177.733 176.300 -0.162 0.000 0.935 19 R CA 0.153 56.141 56.100 -0.187 0.000 1.033 19 R CB 0.144 30.325 30.300 -0.198 0.000 0.964 19 R HN 0.239 nan 8.270 nan 0.000 0.489 20 H N 1.998 121.043 119.070 -0.041 0.000 2.387 20 H HA -0.124 4.432 4.556 0.000 0.000 0.299 20 H C 1.732 177.043 175.328 -0.028 0.000 1.099 20 H CA 1.492 57.525 56.048 -0.025 0.000 1.315 20 H CB 0.125 29.879 29.762 -0.014 0.000 1.380 20 H HN 0.270 nan 8.280 nan 0.000 0.513 21 K N 1.063 121.507 120.400 0.074 0.000 2.515 21 K HA -0.097 4.223 4.320 0.000 0.000 0.196 21 K C 1.399 178.004 176.600 0.008 0.000 1.038 21 K CA 1.025 57.331 56.287 0.031 0.000 0.967 21 K CB 0.005 32.511 32.500 0.010 0.000 0.780 21 K HN 0.328 nan 8.250 nan 0.000 0.483 22 Q N 1.036 120.832 119.800 -0.007 0.000 2.392 22 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 22 Q C 0.739 176.736 176.000 -0.004 0.000 0.917 22 Q CA 0.439 56.234 55.803 -0.014 0.000 0.939 22 Q CB 0.911 29.630 28.738 -0.032 0.000 1.063 22 Q HN 0.339 nan 8.270 nan 0.000 0.516 23 V N -1.988 117.931 119.914 0.009 0.000 2.887 23 V HA 0.390 4.510 4.120 0.000 0.000 0.370 23 V C -0.135 175.971 176.094 0.021 0.000 1.322 23 V CA -0.628 61.681 62.300 0.015 0.000 1.267 23 V CB -0.216 31.619 31.823 0.020 0.000 1.344 23 V HN 0.054 nan 8.190 nan 0.000 0.573 24 R N 1.263 121.773 120.500 0.016 0.000 2.536 24 R HA 0.900 5.240 4.340 0.000 0.000 0.279 24 R C -0.163 176.142 176.300 0.008 0.000 1.001 24 R CA 0.235 56.342 56.100 0.012 0.000 1.027 24 R CB 2.002 32.308 30.300 0.011 0.000 1.096 24 R HN 0.584 nan 8.270 nan 0.000 0.502 25 A N 0.963 123.787 122.820 0.006 0.000 2.498 25 A HA 0.427 4.747 4.320 0.000 0.000 0.298 25 A C -0.466 177.123 177.584 0.008 0.000 1.075 25 A CA -0.619 51.423 52.037 0.008 0.000 0.714 25 A CB 1.895 20.900 19.000 0.008 0.000 1.299 25 A HN 0.561 nan 8.150 nan 0.000 0.407 26 T N 0.980 115.540 114.554 0.011 0.000 2.900 26 T HA 0.442 4.793 4.350 0.000 0.000 0.307 26 T C 0.035 174.745 174.700 0.017 0.000 1.065 26 T CA 0.269 62.377 62.100 0.014 0.000 1.105 26 T CB -0.373 68.504 68.868 0.015 0.000 0.979 26 T HN 0.399 nan 8.240 nan 0.000 0.544 27 L N 3.066 124.302 121.223 0.023 0.000 2.375 27 L HA 0.438 4.778 4.340 0.000 0.000 0.268 27 L C 0.999 177.889 176.870 0.034 0.000 1.058 27 L CA -0.978 53.880 54.840 0.031 0.000 0.803 27 L CB 1.626 43.712 42.059 0.046 0.000 1.212 27 L HN 0.766 nan 8.230 nan 0.000 0.451 28 S N 0.740 116.462 115.700 0.037 0.000 2.576 28 S HA 0.157 4.627 4.470 0.000 0.000 0.272 28 S C 1.157 175.777 174.600 0.034 0.000 1.352 28 S CA -0.118 58.101 58.200 0.033 0.000 1.021 28 S CB 1.277 64.497 63.200 0.033 0.000 0.887 28 S HN 0.729 nan 8.310 nan 0.000 0.542 29 A N 1.561 124.396 122.820 0.025 0.000 1.927 29 A HA -0.194 4.126 4.320 0.000 0.000 0.220 29 A C 1.873 179.470 177.584 0.022 0.000 1.185 29 A CA 2.005 54.055 52.037 0.021 0.000 0.639 29 A CB -1.122 17.887 19.000 0.015 0.000 0.820 29 A HN 0.916 nan 8.150 nan 0.000 0.451 30 D N -0.012 120.401 120.400 0.022 0.000 2.084 30 D HA -0.129 4.511 4.640 0.000 0.000 0.194 30 D C 2.003 178.320 176.300 0.028 0.000 0.990 30 D CA 1.362 55.372 54.000 0.017 0.000 0.826 30 D CB -0.428 40.382 40.800 0.017 0.000 0.971 30 D HN 0.477 nan 8.370 nan 0.000 0.453 31 L N 0.562 121.825 121.223 0.067 0.000 2.083 31 L HA -0.133 4.207 4.340 0.000 0.000 0.209 31 L C 2.671 179.633 176.870 0.153 0.000 1.083 31 L CA 0.979 55.904 54.840 0.143 0.000 0.752 31 L CB -0.259 41.892 42.059 0.153 0.000 0.899 31 L HN -0.042 nan 8.230 nan 0.000 0.433 32 R N -0.099 120.455 120.500 0.089 0.000 2.073 32 R HA -0.217 4.123 4.340 0.000 0.000 0.234 32 R C 2.257 178.589 176.300 0.055 0.000 1.134 32 R CA 1.638 57.784 56.100 0.076 0.000 0.952 32 R CB -0.292 30.036 30.300 0.046 0.000 0.850 32 R HN 0.226 nan 8.270 nan 0.000 0.433 33 E N 1.198 121.411 120.200 0.022 0.000 2.051 33 E HA -0.220 4.130 4.350 0.000 0.000 0.192 33 E C 1.784 178.351 176.600 -0.054 0.000 0.991 33 E CA 1.597 57.990 56.400 -0.011 0.000 0.799 33 E CB -0.057 29.632 29.700 -0.018 0.000 0.748 33 E HN 0.290 nan 8.360 nan 0.000 0.449 34 E N -1.488 118.650 120.200 -0.102 0.000 2.085 34 E HA -0.197 4.153 4.350 0.000 0.000 0.194 34 E C 1.080 177.416 176.600 -0.441 0.000 0.994 34 E CA 1.326 57.537 56.400 -0.315 0.000 0.801 34 E CB -0.068 29.350 29.700 -0.471 0.000 0.743 34 E HN 0.463 nan 8.360 nan 0.000 0.453 35 Y N -1.528 118.772 120.300 -0.000 0.000 2.481 35 Y HA 0.310 4.860 4.550 0.000 0.000 0.247 35 Y C 1.034 176.933 175.900 -0.001 0.000 1.151 35 Y CA 0.132 58.232 58.100 -0.001 0.000 1.238 35 Y CB 1.501 39.960 38.460 -0.001 0.000 1.179 35 Y HN 0.125 nan 8.280 nan 0.000 0.524 36 G N 1.400 110.266 108.800 0.110 0.000 2.272 36 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 36 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 36 G C -0.361 174.583 174.900 0.072 0.000 1.067 36 G CA -0.000 45.142 45.100 0.070 0.000 0.902 36 G HN 0.399 nan 8.290 nan 0.000 0.500 37 Q N -1.953 117.896 119.800 0.082 0.000 2.379 37 Q HA 0.509 4.849 4.340 0.000 0.000 0.278 37 Q C 0.905 176.934 176.000 0.048 0.000 1.068 37 Q CA -0.979 54.857 55.803 0.056 0.000 0.816 37 Q CB 1.646 30.413 28.738 0.049 0.000 1.387 37 Q HN 0.222 nan 8.270 nan 0.000 0.413 38 R N 1.146 121.665 120.500 0.031 0.000 2.173 38 R HA 0.062 4.402 4.340 0.000 0.000 0.208 38 R C 0.099 176.413 176.300 0.023 0.000 1.035 38 R CA 1.070 57.186 56.100 0.027 0.000 1.004 38 R CB 0.461 30.773 30.300 0.020 0.000 0.917 38 R HN 0.700 nan 8.270 nan 0.000 0.462 39 N N -1.327 117.383 118.700 0.017 0.000 2.853 39 N HA 0.319 5.059 4.740 0.000 0.000 0.258 39 N C -1.729 173.779 175.510 -0.003 0.000 1.444 39 N CA -0.817 52.238 53.050 0.009 0.000 0.837 39 N CB 2.133 40.625 38.487 0.008 0.000 1.489 39 N HN -0.103 nan 8.380 nan 0.000 0.529 40 V N -0.540 119.368 119.914 -0.011 0.000 3.188 40 V HA 0.426 4.546 4.120 0.000 0.000 0.305 40 V C -1.020 175.063 176.094 -0.018 0.000 1.232 40 V CA -0.975 61.308 62.300 -0.028 0.000 1.043 40 V CB 2.503 34.294 31.823 -0.053 0.000 1.068 40 V HN 0.788 nan 8.190 nan 0.000 0.439 41 R N 2.916 123.401 120.500 -0.024 0.000 2.248 41 R HA 0.439 4.779 4.340 0.000 0.000 0.337 41 R C -0.928 175.367 176.300 -0.008 0.000 1.085 41 R CA -0.305 55.793 56.100 -0.003 0.000 0.934 41 R CB 0.610 30.909 30.300 -0.002 0.000 1.034 41 R HN 0.629 nan 8.270 nan 0.000 0.465 42 V N 5.643 125.558 119.914 0.002 0.000 2.584 42 V HA -0.093 4.027 4.120 0.000 0.000 0.303 42 V C 0.704 176.799 176.094 0.001 0.000 1.035 42 V CA 0.655 62.955 62.300 -0.001 0.000 1.172 42 V CB 0.065 31.890 31.823 0.005 0.000 0.896 42 V HN 0.827 nan 8.190 nan 0.000 0.486 43 N N 3.019 121.713 118.700 -0.010 0.000 2.443 43 N HA 0.469 5.209 4.740 0.000 0.000 0.293 43 N C 0.777 176.282 175.510 -0.008 0.000 1.159 43 N CA -0.215 52.830 53.050 -0.010 0.000 0.904 43 N CB 1.999 40.472 38.487 -0.023 0.000 1.214 43 N HN 0.680 nan 8.380 nan 0.000 0.513 44 A N 0.423 123.237 122.820 -0.009 0.000 2.264 44 A HA 0.077 4.397 4.320 0.000 0.000 0.207 44 A C 1.425 179.004 177.584 -0.008 0.000 1.196 44 A CA 1.119 53.150 52.037 -0.010 0.000 0.778 44 A CB -0.644 18.346 19.000 -0.017 0.000 0.779 44 A HN 0.765 nan 8.150 nan 0.000 0.483 45 G N -1.070 107.724 108.800 -0.009 0.000 2.748 45 G HA2 0.148 4.108 3.960 0.000 0.000 0.204 45 G HA3 0.148 4.108 3.960 0.000 0.000 0.204 45 G C 0.009 174.906 174.900 -0.005 0.000 1.095 45 G CA -0.036 45.059 45.100 -0.008 0.000 0.775 45 G HN 0.406 nan 8.290 nan 0.000 0.531 46 D N 1.026 121.422 120.400 -0.007 0.000 2.362 46 D HA 0.295 4.935 4.640 0.000 0.000 0.238 46 D C -0.014 176.288 176.300 0.002 0.000 1.212 46 D CA 0.696 54.694 54.000 -0.004 0.000 0.902 46 D CB 0.814 41.609 40.800 -0.009 0.000 1.180 46 D HN -0.122 nan 8.370 nan 0.000 0.445 47 T N 0.391 114.948 114.554 0.006 0.000 2.859 47 T HA 0.535 4.885 4.350 0.000 0.000 0.281 47 T C -0.303 174.403 174.700 0.011 0.000 1.005 47 T CA -0.524 61.581 62.100 0.010 0.000 1.025 47 T CB 1.525 70.400 68.868 0.013 0.000 0.977 47 T HN 0.033 nan 8.240 nan 0.000 0.458 48 V N 2.482 122.403 119.914 0.011 0.000 3.159 48 V HA 0.593 4.713 4.120 0.000 0.000 0.308 48 V C -1.373 174.731 176.094 0.017 0.000 1.190 48 V CA -1.003 61.305 62.300 0.013 0.000 1.037 48 V CB 2.535 34.363 31.823 0.008 0.000 1.060 48 V HN 1.008 nan 8.190 nan 0.000 0.437 49 E N 1.781 121.992 120.200 0.020 0.000 2.224 49 E HA 0.653 5.003 4.350 0.000 0.000 0.265 49 E C -1.488 175.130 176.600 0.029 0.000 0.878 49 E CA -0.754 55.662 56.400 0.026 0.000 0.759 49 E CB 2.056 31.772 29.700 0.026 0.000 1.164 49 E HN 0.276 nan 8.360 nan 0.000 0.414 50 V N 4.950 124.888 119.914 0.041 0.000 2.479 50 V HA 0.012 4.132 4.120 0.000 0.000 0.281 50 V C 0.816 176.941 176.094 0.051 0.000 1.031 50 V CA 0.060 62.391 62.300 0.051 0.000 1.038 50 V CB 0.326 32.202 31.823 0.087 0.000 0.981 50 V HN 0.788 nan 8.190 nan 0.000 0.478 51 L N 4.328 125.576 121.223 0.041 0.000 2.664 51 L HA 0.314 4.654 4.340 0.000 0.000 0.233 51 L C 1.835 178.726 176.870 0.036 0.000 1.113 51 L CA 0.103 54.964 54.840 0.035 0.000 0.896 51 L CB -0.014 42.061 42.059 0.026 0.000 1.163 51 L HN 0.563 nan 8.230 nan 0.000 0.497 52 R N -0.411 120.116 120.500 0.046 0.000 2.663 52 R HA 0.266 4.606 4.340 0.000 0.000 0.199 52 R C 1.094 177.428 176.300 0.057 0.000 0.870 52 R CA 0.672 56.797 56.100 0.043 0.000 1.040 52 R CB -0.118 30.201 30.300 0.033 0.000 1.524 52 R HN 0.196 nan 8.270 nan 0.000 0.643 53 G N 1.133 109.987 108.800 0.090 0.000 2.418 53 G HA2 -0.101 3.859 3.960 0.000 0.000 0.276 53 G HA3 -0.101 3.859 3.960 0.000 0.000 0.276 53 G C 0.331 175.291 174.900 0.100 0.000 1.442 53 G CA 0.054 45.228 45.100 0.123 0.000 1.066 53 G HN 0.010 nan 8.290 nan 0.000 0.553 54 D N -0.865 119.595 120.400 0.100 0.000 2.312 54 D HA 0.000 4.640 4.640 0.000 0.000 0.211 54 D C 1.735 177.905 176.300 -0.216 0.000 0.964 54 D CA 0.631 54.574 54.000 -0.094 0.000 0.877 54 D CB -0.019 40.656 40.800 -0.209 0.000 0.924 54 D HN 0.236 nan 8.370 nan 0.000 0.515 55 F N 0.820 120.766 119.950 -0.007 0.000 2.732 55 F HA 0.319 4.846 4.527 0.000 0.000 0.303 55 F C 1.191 176.989 175.800 -0.003 0.000 1.110 55 F CA -0.591 57.406 58.000 -0.006 0.000 1.355 55 F CB -0.464 38.530 39.000 -0.009 0.000 1.081 55 F HN -0.237 nan 8.300 nan 0.000 0.565 56 A N 0.369 123.262 122.820 0.121 0.000 2.565 56 A HA 0.374 4.694 4.320 0.000 0.000 0.237 56 A C 1.555 179.173 177.584 0.057 0.000 1.053 56 A CA 1.091 53.174 52.037 0.078 0.000 0.755 56 A CB -0.658 18.368 19.000 0.044 0.000 0.980 56 A HN 0.911 nan 8.150 nan 0.000 0.506 57 G N 1.601 110.434 108.800 0.054 0.000 2.349 57 G HA2 -0.190 3.770 3.960 0.000 0.000 0.213 57 G HA3 -0.190 3.770 3.960 0.000 0.000 0.213 57 G C 0.219 175.149 174.900 0.050 0.000 1.044 57 G CA 0.296 45.420 45.100 0.041 0.000 0.633 57 G HN 0.866 nan 8.290 nan 0.000 0.506 58 E N 1.131 121.376 120.200 0.076 0.000 2.392 58 E HA 0.535 4.885 4.350 0.000 0.000 0.259 58 E C -0.040 176.597 176.600 0.062 0.000 1.108 58 E CA 0.215 56.663 56.400 0.080 0.000 0.916 58 E CB 0.823 30.604 29.700 0.135 0.000 0.989 58 E HN 0.484 nan 8.360 nan 0.000 0.432 59 E N -0.510 119.719 120.200 0.048 0.000 2.336 59 E HA 0.659 5.009 4.350 0.000 0.000 0.267 59 E C -0.745 175.871 176.600 0.028 0.000 0.906 59 E CA -0.755 55.665 56.400 0.034 0.000 0.781 59 E CB 2.142 31.858 29.700 0.028 0.000 1.261 59 E HN 0.565 nan 8.360 nan 0.000 0.436 60 G N 0.974 109.785 108.800 0.019 0.000 2.451 60 G HA2 0.171 4.131 3.960 0.000 0.000 0.292 60 G HA3 0.171 4.131 3.960 0.000 0.000 0.292 60 G C -1.629 173.277 174.900 0.009 0.000 1.427 60 G CA -0.798 44.310 45.100 0.013 0.000 0.792 60 G HN 0.500 nan 8.290 nan 0.000 0.498 61 E N -0.109 120.096 120.200 0.008 0.000 2.301 61 E HA 0.478 4.828 4.350 0.000 0.000 0.275 61 E C -0.198 176.406 176.600 0.007 0.000 1.030 61 E CA -0.637 55.768 56.400 0.007 0.000 0.852 61 E CB 1.470 31.175 29.700 0.008 0.000 1.060 61 E HN 0.250 nan 8.360 nan 0.000 0.401 62 V N 6.562 126.480 119.914 0.006 0.000 2.446 62 V HA -0.039 4.081 4.120 0.000 0.000 0.276 62 V C 1.117 177.217 176.094 0.010 0.000 1.030 62 V CA -0.103 62.203 62.300 0.009 0.000 1.033 62 V CB 0.565 32.391 31.823 0.005 0.000 0.993 62 V HN 0.765 nan 8.190 nan 0.000 0.477 63 I N 3.325 123.910 120.570 0.024 0.000 3.035 63 I HA 0.164 4.334 4.170 0.000 0.000 0.271 63 I C 0.833 176.942 176.117 -0.012 0.000 1.190 63 I CA 0.834 62.146 61.300 0.019 0.000 1.472 63 I CB -0.718 37.310 38.000 0.047 0.000 1.116 63 I HN 0.761 nan 8.210 nan 0.000 0.443 64 N N -0.720 117.961 118.700 -0.031 0.000 2.745 64 N HA 0.422 5.162 4.740 0.000 0.000 0.256 64 N C -1.656 173.786 175.510 -0.113 0.000 1.268 64 N CA -0.270 52.706 53.050 -0.124 0.000 0.887 64 N CB 2.240 40.539 38.487 -0.314 0.000 1.575 64 N HN -0.274 nan 8.380 nan 0.000 0.496 65 V N 1.906 121.759 119.914 -0.101 0.000 2.482 65 V HA 0.371 4.491 4.120 0.000 0.000 0.295 65 V C -1.126 174.923 176.094 -0.075 0.000 1.026 65 V CA -0.806 61.457 62.300 -0.061 0.000 0.856 65 V CB 1.472 33.285 31.823 -0.017 0.000 1.001 65 V HN 0.693 nan 8.190 nan 0.000 0.424 66 D N 4.445 124.799 120.400 -0.076 0.000 2.373 66 D HA 0.336 4.976 4.640 0.000 0.000 0.227 66 D C 0.844 177.113 176.300 -0.051 0.000 1.091 66 D CA -0.311 53.647 54.000 -0.069 0.000 0.840 66 D CB 1.859 42.619 40.800 -0.067 0.000 1.060 66 D HN 0.410 nan 8.370 nan 0.000 0.502 67 L N 2.971 124.156 121.223 -0.063 0.000 2.056 67 L HA -0.109 4.231 4.340 0.000 0.000 0.207 67 L C 2.128 178.952 176.870 -0.077 0.000 1.078 67 L CA 0.744 55.530 54.840 -0.090 0.000 0.749 67 L CB -0.175 41.797 42.059 -0.145 0.000 0.901 67 L HN 0.513 nan 8.230 nan 0.000 0.433 68 D N 0.727 121.090 120.400 -0.060 0.000 2.104 68 D HA -0.205 4.435 4.640 0.000 0.000 0.194 68 D C 1.768 178.047 176.300 -0.035 0.000 0.994 68 D CA 1.416 55.388 54.000 -0.046 0.000 0.830 68 D CB 0.207 40.985 40.800 -0.035 0.000 0.959 68 D HN 0.250 nan 8.370 nan 0.000 0.452 69 K N -0.202 120.183 120.400 -0.026 0.000 2.404 69 K HA 0.282 4.602 4.320 0.000 0.000 0.194 69 K C 0.536 177.129 176.600 -0.012 0.000 1.023 69 K CA 0.446 56.725 56.287 -0.013 0.000 1.094 69 K CB 0.509 33.010 32.500 0.002 0.000 0.841 69 K HN 0.129 nan 8.250 nan 0.000 0.523 70 A N 1.001 123.807 122.820 -0.024 0.000 2.466 70 A HA -0.153 4.167 4.320 0.000 0.000 0.295 70 A C -0.169 177.413 177.584 -0.003 0.000 1.465 70 A CA 0.548 52.573 52.037 -0.020 0.000 0.744 70 A CB -1.797 17.190 19.000 -0.022 0.000 1.098 70 A HN 0.087 nan 8.150 nan 0.000 0.402 71 V N 0.921 120.839 119.914 0.006 0.000 3.114 71 V HA 0.822 4.942 4.120 0.000 0.000 0.308 71 V C 0.124 176.246 176.094 0.047 0.000 1.168 71 V CA -0.141 62.177 62.300 0.031 0.000 1.015 71 V CB 2.393 34.247 31.823 0.051 0.000 1.050 71 V HN 1.125 nan 8.190 nan 0.000 0.433 72 I N -0.609 120.008 120.570 0.079 0.000 2.785 72 I HA 0.739 4.909 4.170 0.000 0.000 0.302 72 I C -1.287 174.970 176.117 0.233 0.000 1.069 72 I CA -0.733 60.628 61.300 0.101 0.000 1.045 72 I CB 2.492 40.516 38.000 0.041 0.000 1.236 72 I HN 0.548 nan 8.210 nan 0.000 0.429 73 H N 3.659 122.699 119.070 -0.050 0.000 2.504 73 H HA 0.647 5.203 4.556 0.000 0.000 0.322 73 H C -0.747 174.543 175.328 -0.065 0.000 1.055 73 H CA -0.792 55.217 56.048 -0.066 0.000 1.231 73 H CB 1.954 31.685 29.762 -0.052 0.000 1.417 73 H HN 0.419 nan 8.280 nan 0.000 0.472 74 V N 3.040 122.952 119.914 -0.004 0.000 2.459 74 V HA 0.115 4.235 4.120 0.000 0.000 0.295 74 V C 0.549 176.618 176.094 -0.041 0.000 1.029 74 V CA -1.049 61.236 62.300 -0.025 0.000 0.874 74 V CB 1.684 33.473 31.823 -0.057 0.000 0.985 74 V HN 0.776 nan 8.190 nan 0.000 0.438 75 E N 3.807 124.000 120.200 -0.012 0.000 2.529 75 E HA -0.062 4.288 4.350 0.000 0.000 0.259 75 E C 0.210 176.800 176.600 -0.016 0.000 0.966 75 E CA 0.615 57.010 56.400 -0.008 0.000 0.937 75 E CB 0.187 29.890 29.700 0.005 0.000 0.923 75 E HN 0.777 nan 8.360 nan 0.000 0.468 76 D N 1.429 121.821 120.400 -0.014 0.000 2.911 76 D HA -0.168 4.472 4.640 0.000 0.000 0.199 76 D C -0.488 175.813 176.300 0.001 0.000 1.041 76 D CA 1.016 55.022 54.000 0.009 0.000 1.013 76 D CB -1.067 39.754 40.800 0.035 0.000 1.093 76 D HN 0.253 nan 8.370 nan 0.000 0.431 77 V N 2.118 121.955 119.914 -0.128 0.000 2.222 77 V HA 0.375 4.495 4.120 0.000 0.000 0.253 77 V C 0.988 176.832 176.094 -0.416 0.000 1.210 77 V CA 0.687 62.727 62.300 -0.433 0.000 1.079 77 V CB 0.589 32.070 31.823 -0.570 0.000 1.265 77 V HN 0.325 nan 8.190 nan 0.000 0.494 78 T N 1.884 116.349 114.554 -0.148 0.000 2.831 78 T HA 0.837 5.187 4.350 0.000 0.000 0.287 78 T C -0.778 173.975 174.700 0.088 0.000 1.070 78 T CA -0.885 61.174 62.100 -0.068 0.000 1.010 78 T CB 2.047 70.901 68.868 -0.023 0.000 1.264 78 T HN 0.163 nan 8.240 nan 0.000 0.532 79 L N 0.513 121.760 121.223 0.040 0.000 2.354 79 L HA 0.645 4.985 4.340 0.000 0.000 0.269 79 L C -0.504 176.390 176.870 0.040 0.000 1.005 79 L CA -1.112 53.770 54.840 0.070 0.000 0.819 79 L CB 2.160 44.245 42.059 0.044 0.000 1.311 79 L HN 0.816 nan 8.230 nan 0.000 0.423 80 E N 3.026 123.251 120.200 0.041 0.000 2.089 80 E HA 0.207 4.557 4.350 0.000 0.000 0.284 80 E C -0.773 175.837 176.600 0.018 0.000 1.023 80 E CA -0.305 56.110 56.400 0.026 0.000 0.819 80 E CB 0.653 30.367 29.700 0.024 0.000 1.076 80 E HN 0.256 nan 8.360 nan 0.000 0.396 81 K N 2.452 122.860 120.400 0.013 0.000 2.132 81 K HA 0.126 4.446 4.320 0.000 0.000 0.240 81 K C 0.980 177.586 176.600 0.009 0.000 1.036 81 K CA 0.119 56.412 56.287 0.010 0.000 0.888 81 K CB 0.551 33.055 32.500 0.007 0.000 1.071 81 K HN 0.545 nan 8.250 nan 0.000 0.502 82 T N 1.024 115.583 114.554 0.007 0.000 2.777 82 T HA -0.155 4.195 4.350 0.000 0.000 0.266 82 T C 1.207 175.910 174.700 0.006 0.000 1.040 82 T CA 1.919 64.023 62.100 0.006 0.000 1.141 82 T CB -0.384 68.487 68.868 0.005 0.000 0.868 82 T HN 0.729 nan 8.240 nan 0.000 0.444 83 D N 0.766 121.169 120.400 0.006 0.000 2.392 83 D HA 0.180 4.820 4.640 0.000 0.000 0.228 83 D C 1.525 177.829 176.300 0.006 0.000 1.003 83 D CA 0.871 54.874 54.000 0.005 0.000 0.917 83 D CB -0.686 40.117 40.800 0.005 0.000 0.890 83 D HN 0.513 nan 8.370 nan 0.000 0.532 84 G N -0.166 108.638 108.800 0.007 0.000 2.213 84 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 84 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 84 G C 0.108 175.013 174.900 0.009 0.000 0.991 84 G CA 0.087 45.192 45.100 0.008 0.000 0.629 84 G HN 0.626 nan 8.290 nan 0.000 0.517 85 E N 0.775 120.980 120.200 0.008 0.000 2.422 85 E HA 0.427 4.777 4.350 0.000 0.000 0.260 85 E C -0.088 176.518 176.600 0.009 0.000 1.108 85 E CA -0.030 56.375 56.400 0.009 0.000 0.943 85 E CB 0.330 30.035 29.700 0.008 0.000 0.961 85 E HN 0.360 nan 8.360 nan 0.000 0.443 86 E N 2.501 122.706 120.200 0.009 0.000 2.155 86 E HA 0.307 4.657 4.350 0.000 0.000 0.264 86 E C -1.226 175.374 176.600 -0.000 0.000 0.886 86 E CA -0.825 55.581 56.400 0.009 0.000 0.752 86 E CB 1.330 31.037 29.700 0.013 0.000 1.133 86 E HN 0.377 nan 8.360 nan 0.000 0.414 87 V N 1.981 121.888 119.914 -0.010 0.000 2.815 87 V HA 0.723 4.843 4.120 0.000 0.000 0.314 87 V C -2.487 173.557 176.094 -0.083 0.000 1.064 87 V CA -2.610 59.671 62.300 -0.031 0.000 0.952 87 V CB 1.405 33.213 31.823 -0.023 0.000 1.020 87 V HN 0.559 nan 8.190 nan 0.000 0.439 88 P HA 0.217 nan 4.420 nan 0.000 0.271 88 P C -1.021 176.064 177.300 -0.359 0.000 1.218 88 P CA -0.199 62.712 63.100 -0.315 0.000 0.780 88 P CB 0.849 32.226 31.700 -0.538 0.000 0.901 89 R N 4.227 124.501 120.500 -0.377 0.000 2.239 89 R HA 0.433 4.773 4.340 0.000 0.000 0.332 89 R C -2.545 173.556 176.300 -0.333 0.000 0.988 89 R CA -2.792 53.122 56.100 -0.310 0.000 0.859 89 R CB -0.769 29.328 30.300 -0.337 0.000 1.148 89 R HN 0.274 nan 8.270 nan 0.000 0.482 90 P HA -0.013 nan 4.420 nan 0.000 0.264 90 P C -0.872 176.373 177.300 -0.092 0.000 1.183 90 P CA 0.398 63.415 63.100 -0.138 0.000 0.763 90 P CB 0.491 32.166 31.700 -0.042 0.000 0.807 91 L N 2.251 123.442 121.223 -0.053 0.000 2.354 91 L HA 0.441 4.781 4.340 0.000 0.000 0.269 91 L C 0.293 177.159 176.870 -0.006 0.000 1.005 91 L CA -0.899 53.917 54.840 -0.040 0.000 0.819 91 L CB 1.984 44.007 42.059 -0.060 0.000 1.311 91 L HN 0.288 nan 8.230 nan 0.000 0.423 92 D N 0.744 121.144 120.400 -0.001 0.000 2.277 92 D HA 0.051 4.691 4.640 0.000 0.000 0.249 92 D C 1.141 177.445 176.300 0.006 0.000 1.134 92 D CA -0.136 53.867 54.000 0.005 0.000 0.863 92 D CB 1.991 42.794 40.800 0.006 0.000 1.143 92 D HN 0.740 nan 8.370 nan 0.000 0.458 93 T N 0.416 114.974 114.554 0.007 0.000 2.869 93 T HA -0.217 4.133 4.350 0.000 0.000 0.270 93 T C 1.806 176.511 174.700 0.009 0.000 1.082 93 T CA 1.464 63.568 62.100 0.008 0.000 1.123 93 T CB -0.111 68.762 68.868 0.008 0.000 0.856 93 T HN 0.276 nan 8.240 nan 0.000 0.499 94 S N 1.823 117.528 115.700 0.008 0.000 2.442 94 S HA -0.074 4.396 4.470 0.000 0.000 0.236 94 S C 1.454 176.062 174.600 0.012 0.000 1.007 94 S CA 0.795 59.001 58.200 0.010 0.000 0.965 94 S CB -0.604 62.601 63.200 0.008 0.000 0.773 94 S HN 0.591 nan 8.310 nan 0.000 0.504 95 N N 0.667 119.376 118.700 0.014 0.000 2.251 95 N HA 0.279 5.019 4.740 0.000 0.000 0.217 95 N C -0.759 174.763 175.510 0.021 0.000 1.124 95 N CA 0.067 53.129 53.050 0.020 0.000 0.843 95 N CB 1.156 39.658 38.487 0.025 0.000 1.024 95 N HN 0.192 nan 8.380 nan 0.000 0.501 96 V N 0.317 120.241 119.914 0.016 0.000 3.001 96 V HA 0.484 4.604 4.120 0.000 0.000 0.314 96 V C -0.421 175.682 176.094 0.015 0.000 1.099 96 V CA -0.941 61.368 62.300 0.016 0.000 0.989 96 V CB 3.464 35.293 31.823 0.010 0.000 1.040 96 V HN 0.033 nan 8.190 nan 0.000 0.434 97 R N 1.938 122.448 120.500 0.017 0.000 2.574 97 R HA 0.659 4.999 4.340 0.000 0.000 0.288 97 R C -1.954 174.356 176.300 0.016 0.000 1.004 97 R CA -0.445 55.665 56.100 0.017 0.000 0.895 97 R CB 2.073 32.384 30.300 0.019 0.000 1.191 97 R HN 0.495 nan 8.270 nan 0.000 0.444 98 V N 4.320 124.243 119.914 0.015 0.000 2.455 98 V HA 0.114 4.234 4.120 0.000 0.000 0.273 98 V C 1.349 177.457 176.094 0.022 0.000 1.045 98 V CA 0.219 62.528 62.300 0.014 0.000 0.976 98 V CB 1.116 32.943 31.823 0.007 0.000 0.993 98 V HN 1.025 nan 8.190 nan 0.000 0.475 99 T N -0.530 114.037 114.554 0.023 0.000 2.990 99 T HA 0.171 4.521 4.350 0.000 0.000 0.250 99 T C 0.297 175.017 174.700 0.032 0.000 1.041 99 T CA 0.046 62.163 62.100 0.028 0.000 1.010 99 T CB 0.417 69.300 68.868 0.024 0.000 1.003 99 T HN 0.588 nan 8.240 nan 0.000 0.499 100 D N 0.211 120.627 120.400 0.027 0.000 2.857 100 D HA 0.453 5.093 4.640 0.000 0.000 0.227 100 D C -1.415 174.896 176.300 0.017 0.000 1.192 100 D CA -0.515 53.502 54.000 0.028 0.000 0.857 100 D CB 2.473 43.287 40.800 0.023 0.000 1.645 100 D HN 0.196 nan 8.370 nan 0.000 0.482 101 L N 2.054 123.288 121.223 0.018 0.000 2.334 101 L HA 0.326 4.666 4.340 0.000 0.000 0.276 101 L C 0.022 176.887 176.870 -0.009 0.000 1.014 101 L CA -0.883 53.950 54.840 -0.010 0.000 0.815 101 L CB 1.962 43.994 42.059 -0.045 0.000 1.268 101 L HN 0.309 nan 8.230 nan 0.000 0.428 102 D N 4.006 124.394 120.400 -0.020 0.000 2.411 102 D HA 0.201 4.841 4.640 0.000 0.000 0.225 102 D C -0.008 176.276 176.300 -0.027 0.000 1.156 102 D CA -0.104 53.886 54.000 -0.016 0.000 0.874 102 D CB 1.000 41.791 40.800 -0.015 0.000 1.034 102 D HN 0.418 nan 8.370 nan 0.000 0.502 103 L N 3.530 124.741 121.223 -0.019 0.000 2.984 103 L HA 0.209 4.549 4.340 0.000 0.000 0.246 103 L C 1.534 178.395 176.870 -0.014 0.000 1.268 103 L CA -0.169 54.656 54.840 -0.025 0.000 1.054 103 L CB 0.147 42.197 42.059 -0.014 0.000 1.393 103 L HN 0.304 nan 8.230 nan 0.000 0.532 104 E N 0.036 120.228 120.200 -0.013 0.000 2.409 104 E HA -0.131 4.219 4.350 0.000 0.000 0.198 104 E C 0.349 176.941 176.600 -0.013 0.000 1.024 104 E CA 0.458 56.852 56.400 -0.009 0.000 0.861 104 E CB 0.203 29.898 29.700 -0.008 0.000 0.788 104 E HN 0.325 nan 8.360 nan 0.000 0.521 105 D N 0.476 120.863 120.400 -0.021 0.000 2.274 105 D HA 0.032 4.672 4.640 0.000 0.000 0.239 105 D C 0.470 176.756 176.300 -0.023 0.000 1.104 105 D CA -0.059 53.927 54.000 -0.024 0.000 0.840 105 D CB 1.098 41.879 40.800 -0.033 0.000 1.100 105 D HN -0.058 nan 8.370 nan 0.000 0.477 106 E N 2.584 122.774 120.200 -0.016 0.000 2.058 106 E HA -0.201 4.149 4.350 0.000 0.000 0.194 106 E C 1.496 178.085 176.600 -0.018 0.000 0.997 106 E CA 1.188 57.581 56.400 -0.012 0.000 0.801 106 E CB 0.280 29.975 29.700 -0.008 0.000 0.746 106 E HN 0.485 nan 8.360 nan 0.000 0.450 107 K N 0.636 121.022 120.400 -0.024 0.000 2.032 107 K HA -0.168 4.152 4.320 0.000 0.000 0.209 107 K C 2.331 178.905 176.600 -0.043 0.000 1.048 107 K CA 1.078 57.347 56.287 -0.031 0.000 0.927 107 K CB -0.182 32.298 32.500 -0.034 0.000 0.712 107 K HN 0.006 nan 8.250 nan 0.000 0.441 108 R N 1.517 121.984 120.500 -0.054 0.000 2.070 108 R HA -0.199 4.141 4.340 0.000 0.000 0.233 108 R C 2.301 178.550 176.300 -0.085 0.000 1.137 108 R CA 1.904 57.959 56.100 -0.075 0.000 0.945 108 R CB -0.156 30.096 30.300 -0.080 0.000 0.845 108 R HN 0.266 nan 8.270 nan 0.000 0.430 109 E N -0.216 119.943 120.200 -0.069 0.000 2.085 109 E HA -0.231 4.119 4.350 0.000 0.000 0.194 109 E C 1.756 178.340 176.600 -0.027 0.000 0.994 109 E CA 1.370 57.734 56.400 -0.060 0.000 0.801 109 E CB -0.126 29.566 29.700 -0.014 0.000 0.743 109 E HN 0.471 nan 8.360 nan 0.000 0.453 110 A N 1.331 124.141 122.820 -0.016 0.000 1.865 110 A HA -0.218 4.102 4.320 0.000 0.000 0.217 110 A C 2.218 179.798 177.584 -0.006 0.000 1.191 110 A CA 1.737 53.773 52.037 -0.001 0.000 0.623 110 A CB -0.615 18.382 19.000 -0.006 0.000 0.826 110 A HN 0.212 nan 8.150 nan 0.000 0.444 111 R N -0.889 119.594 120.500 -0.029 0.000 2.103 111 R HA -0.115 4.225 4.340 0.000 0.000 0.242 111 R C 2.183 178.462 176.300 -0.036 0.000 1.142 111 R CA 1.577 57.657 56.100 -0.033 0.000 0.960 111 R CB -0.547 29.722 30.300 -0.052 0.000 0.858 111 R HN 0.553 nan 8.270 nan 0.000 0.439 112 L N 0.425 121.599 121.223 -0.082 0.000 2.012 112 L HA -0.245 4.095 4.340 0.000 0.000 0.210 112 L C 2.262 179.164 176.870 0.054 0.000 1.073 112 L CA 1.648 56.406 54.840 -0.135 0.000 0.748 112 L CB -0.261 41.534 42.059 -0.439 0.000 0.891 112 L HN 0.272 nan 8.230 nan 0.000 0.431 113 E N -0.410 119.864 120.200 0.123 0.000 2.047 113 E HA -0.109 4.241 4.350 0.000 0.000 0.191 113 E C 1.115 177.778 176.600 0.104 0.000 0.987 113 E CA 0.758 57.276 56.400 0.196 0.000 0.799 113 E CB 0.010 29.806 29.700 0.161 0.000 0.752 113 E HN 0.490 nan 8.360 nan 0.000 0.449 114 S N 0.964 116.700 115.700 0.059 0.000 2.549 114 S HA -0.133 4.337 4.470 0.000 0.000 0.278 114 S C 0.804 175.428 174.600 0.040 0.000 1.344 114 S CA 0.416 58.638 58.200 0.038 0.000 1.025 114 S CB 0.693 63.905 63.200 0.021 0.000 0.851 114 S HN 0.390 nan 8.310 nan 0.000 0.530 115 E N -0.581 119.637 120.200 0.030 0.000 2.498 115 E HA 0.174 4.524 4.350 0.000 0.000 0.203 115 E C -0.182 176.430 176.600 0.020 0.000 1.013 115 E CA -0.232 56.185 56.400 0.028 0.000 0.927 115 E CB 0.107 29.821 29.700 0.023 0.000 1.012 115 E HN 0.640 nan 8.360 nan 0.000 0.482 116 D N 0.535 120.945 120.400 0.016 0.000 2.398 116 D HA 0.120 4.760 4.640 0.000 0.000 0.210 116 D C -0.447 175.859 176.300 0.009 0.000 1.094 116 D CA 0.235 54.242 54.000 0.012 0.000 0.839 116 D CB 0.651 41.456 40.800 0.009 0.000 0.963 116 D HN 0.125 nan 8.370 nan 0.000 0.506 117 D N 0.228 120.634 120.400 0.009 0.000 2.753 117 D HA 0.176 4.816 4.640 0.000 0.000 0.224 117 D C -1.039 175.261 176.300 0.000 0.000 1.213 117 D CA -0.320 53.682 54.000 0.003 0.000 0.833 117 D CB 2.402 43.201 40.800 -0.002 0.000 1.607 117 D HN -0.100 nan 8.370 nan 0.000 0.463 118 S N 0.537 116.233 115.700 -0.006 0.000 2.532 118 S HA 0.920 5.390 4.470 0.000 0.000 0.301 118 S C -0.324 174.256 174.600 -0.033 0.000 1.083 118 S CA -0.701 57.490 58.200 -0.014 0.000 1.025 118 S CB 2.020 65.217 63.200 -0.005 0.000 1.056 118 S HN 0.572 nan 8.310 nan 0.000 0.494 119 A N 0.000 122.787 122.820 -0.054 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 119 A CB 0.000 18.937 19.000 -0.104 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486