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 1q81_1_U 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 1.560 121.959 120.400 -0.001 0.000 2.367 2 K HA 0.181 4.501 4.320 0.000 0.000 0.194 2 K C 0.041 176.640 176.600 -0.001 0.000 1.027 2 K CA -0.254 56.032 56.287 -0.001 0.000 1.075 2 K CB 0.115 32.615 32.500 -0.000 0.000 0.845 2 K HN 0.655 nan 8.250 nan 0.000 0.529 3 Q N 1.915 121.714 119.800 -0.001 0.000 2.295 3 Q HA 0.107 4.447 4.340 0.000 0.000 0.259 3 Q C -2.069 173.930 176.000 -0.002 0.000 0.976 3 Q CA -2.006 53.797 55.803 -0.001 0.000 0.923 3 Q CB 1.077 29.815 28.738 -0.001 0.000 1.185 3 Q HN -0.048 nan 8.270 nan 0.000 0.410 4 P HA -0.245 nan 4.420 nan 0.000 0.218 4 P C 0.329 177.627 177.300 -0.003 0.000 1.154 4 P CA 1.373 64.471 63.100 -0.002 0.000 0.872 4 P CB 0.323 32.022 31.700 -0.002 0.000 0.790 5 D N -0.873 119.525 120.400 -0.003 0.000 2.097 5 D HA -0.136 4.504 4.640 0.000 0.000 0.195 5 D C 1.879 178.177 176.300 -0.004 0.000 0.989 5 D CA 1.190 55.188 54.000 -0.003 0.000 0.827 5 D CB -0.399 40.400 40.800 -0.002 0.000 0.966 5 D HN 0.187 nan 8.370 nan 0.000 0.456 6 K N 0.103 120.501 120.400 -0.004 0.000 2.097 6 K HA -0.089 4.231 4.320 0.000 0.000 0.205 6 K C 2.160 178.756 176.600 -0.006 0.000 1.050 6 K CA 0.651 56.935 56.287 -0.004 0.000 0.938 6 K CB 0.007 32.505 32.500 -0.003 0.000 0.718 6 K HN 0.139 nan 8.250 nan 0.000 0.442 7 Q N 0.871 120.667 119.800 -0.006 0.000 2.030 7 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 7 Q C 2.130 178.125 176.000 -0.009 0.000 0.986 7 Q CA 1.617 57.416 55.803 -0.007 0.000 0.843 7 Q CB -0.206 28.528 28.738 -0.005 0.000 0.904 7 Q HN 0.332 nan 8.270 nan 0.000 0.420 8 R N 0.526 121.021 120.500 -0.007 0.000 2.081 8 R HA -0.115 4.225 4.340 0.000 0.000 0.235 8 R C 2.383 178.677 176.300 -0.010 0.000 1.131 8 R CA 1.309 57.404 56.100 -0.008 0.000 0.960 8 R CB -0.270 30.026 30.300 -0.006 0.000 0.856 8 R HN 0.183 nan 8.270 nan 0.000 0.436 9 K N 1.246 121.641 120.400 -0.009 0.000 2.009 9 K HA -0.163 4.157 4.320 0.000 0.000 0.210 9 K C 2.175 178.767 176.600 -0.013 0.000 1.049 9 K CA 2.159 58.440 56.287 -0.010 0.000 0.929 9 K CB -0.084 32.412 32.500 -0.007 0.000 0.714 9 K HN 0.183 nan 8.250 nan 0.000 0.440 10 S N 0.316 116.008 115.700 -0.014 0.000 2.419 10 S HA -0.200 4.270 4.470 0.000 0.000 0.233 10 S C 1.952 176.536 174.600 -0.026 0.000 1.016 10 S CA 1.157 59.346 58.200 -0.018 0.000 0.974 10 S CB -0.306 62.884 63.200 -0.016 0.000 0.786 10 S HN 0.429 nan 8.310 nan 0.000 0.492 11 Q N 0.780 120.566 119.800 -0.023 0.000 2.033 11 Q HA 0.139 4.479 4.340 0.000 0.000 0.196 11 Q C 2.497 178.479 176.000 -0.031 0.000 0.970 11 Q CA 0.802 56.588 55.803 -0.028 0.000 0.828 11 Q CB -0.137 28.588 28.738 -0.022 0.000 0.895 11 Q HN 0.484 nan 8.270 nan 0.000 0.440 12 R N 0.314 120.800 120.500 -0.023 0.000 2.237 12 R HA -0.024 4.316 4.340 0.000 0.000 0.219 12 R C 1.317 177.603 176.300 -0.024 0.000 1.080 12 R CA 0.863 56.950 56.100 -0.022 0.000 0.995 12 R CB 0.229 30.520 30.300 -0.015 0.000 0.875 12 R HN 0.106 nan 8.270 nan 0.000 0.462 13 R N -0.817 119.668 120.500 -0.025 0.000 2.476 13 R HA 0.262 4.603 4.340 0.000 0.000 0.276 13 R C -0.106 176.176 176.300 -0.029 0.000 0.941 13 R CA -0.159 55.928 56.100 -0.023 0.000 1.088 13 R CB 1.113 31.404 30.300 -0.015 0.000 1.216 13 R HN -0.028 nan 8.270 nan 0.000 0.533 14 A N 3.291 126.084 122.820 -0.044 0.000 2.546 14 A HA 0.203 4.523 4.320 0.000 0.000 0.243 14 A C -2.065 175.477 177.584 -0.070 0.000 1.063 14 A CA -0.855 51.142 52.037 -0.067 0.000 0.757 14 A CB -0.120 18.823 19.000 -0.094 0.000 0.991 14 A HN -0.056 nan 8.150 nan 0.000 0.503 15 P HA 0.000 nan 4.420 nan 0.000 0.271 15 P C 1.327 178.604 177.300 -0.038 0.000 1.233 15 P CA -0.413 62.687 63.100 0.000 0.000 0.795 15 P CB 0.392 32.155 31.700 0.105 0.000 0.936 16 L N 0.876 122.108 121.223 0.016 0.000 1.978 16 L HA -0.283 4.057 4.340 0.000 0.000 0.218 16 L C 2.571 179.375 176.870 -0.111 0.000 1.075 16 L CA 2.051 56.867 54.840 -0.041 0.000 0.767 16 L CB -1.039 41.019 42.059 -0.002 0.000 0.890 16 L HN 0.668 nan 8.230 nan 0.000 0.434 17 H N -0.413 118.606 119.070 -0.085 0.000 2.489 17 H HA -0.151 4.405 4.556 0.000 0.000 0.293 17 H C 1.354 176.677 175.328 -0.007 0.000 1.066 17 H CA 1.287 57.325 56.048 -0.017 0.000 1.305 17 H CB -0.417 29.396 29.762 0.086 0.000 1.386 17 H HN 0.502 nan 8.280 nan 0.000 0.551 18 E N 0.495 120.307 120.200 -0.646 0.000 2.476 18 E HA 0.074 4.424 4.350 0.000 0.000 0.191 18 E C 1.603 178.063 176.600 -0.233 0.000 1.064 18 E CA -0.240 55.885 56.400 -0.458 0.000 0.866 18 E CB 0.302 29.737 29.700 -0.442 0.000 0.952 18 E HN 0.478 nan 8.360 nan 0.000 0.492 19 R N -0.622 119.727 120.500 -0.252 0.000 2.265 19 R HA 0.068 4.408 4.340 0.000 0.000 0.194 19 R C 1.529 177.735 176.300 -0.156 0.000 0.931 19 R CA 0.050 56.034 56.100 -0.194 0.000 1.032 19 R CB 0.175 30.353 30.300 -0.203 0.000 0.980 19 R HN 0.253 nan 8.270 nan 0.000 0.497 20 H N 2.317 121.358 119.070 -0.047 0.000 2.353 20 H HA -0.158 4.399 4.556 0.000 0.000 0.298 20 H C 1.775 177.084 175.328 -0.032 0.000 1.103 20 H CA 1.740 57.770 56.048 -0.030 0.000 1.293 20 H CB 0.069 29.821 29.762 -0.017 0.000 1.372 20 H HN 0.269 nan 8.280 nan 0.000 0.501 21 K N 0.923 121.364 120.400 0.068 0.000 2.360 21 K HA -0.124 4.196 4.320 0.000 0.000 0.201 21 K C 1.608 178.212 176.600 0.007 0.000 1.046 21 K CA 1.200 57.504 56.287 0.028 0.000 0.945 21 K CB -0.090 32.413 32.500 0.006 0.000 0.750 21 K HN 0.334 nan 8.250 nan 0.000 0.464 22 Q N 1.088 120.883 119.800 -0.008 0.000 2.425 22 Q HA 0.014 4.354 4.340 0.000 0.000 0.204 22 Q C 0.805 176.803 176.000 -0.005 0.000 0.933 22 Q CA 0.577 56.371 55.803 -0.014 0.000 0.939 22 Q CB 0.720 29.439 28.738 -0.032 0.000 1.044 22 Q HN 0.344 nan 8.270 nan 0.000 0.513 23 V N -2.003 117.916 119.914 0.009 0.000 2.843 23 V HA 0.390 4.510 4.120 0.000 0.000 0.366 23 V C -0.117 175.989 176.094 0.020 0.000 1.283 23 V CA -0.611 61.698 62.300 0.015 0.000 1.303 23 V CB -0.226 31.611 31.823 0.024 0.000 1.418 23 V HN 0.052 nan 8.190 nan 0.000 0.598 24 R N 1.101 121.609 120.500 0.014 0.000 2.643 24 R HA 0.924 5.264 4.340 0.000 0.000 0.272 24 R C -0.158 176.145 176.300 0.005 0.000 0.995 24 R CA 0.217 56.323 56.100 0.009 0.000 1.032 24 R CB 2.056 32.361 30.300 0.008 0.000 1.126 24 R HN 0.599 nan 8.270 nan 0.000 0.505 25 A N 0.594 123.415 122.820 0.003 0.000 2.566 25 A HA 0.477 4.797 4.320 0.000 0.000 0.292 25 A C -0.691 176.896 177.584 0.005 0.000 1.112 25 A CA -0.592 51.447 52.037 0.004 0.000 0.707 25 A CB 1.896 20.898 19.000 0.003 0.000 1.302 25 A HN 0.533 nan 8.150 nan 0.000 0.409 26 T N 0.475 115.034 114.554 0.008 0.000 2.899 26 T HA 0.524 4.874 4.350 0.000 0.000 0.295 26 T C -0.321 174.387 174.700 0.014 0.000 1.033 26 T CA 0.053 62.160 62.100 0.011 0.000 1.084 26 T CB -0.311 68.565 68.868 0.013 0.000 0.979 26 T HN 0.391 nan 8.240 nan 0.000 0.532 27 L N 3.829 125.063 121.223 0.019 0.000 2.309 27 L HA 0.394 4.734 4.340 0.000 0.000 0.282 27 L C 1.088 177.977 176.870 0.032 0.000 1.036 27 L CA -0.881 53.976 54.840 0.028 0.000 0.806 27 L CB 1.621 43.704 42.059 0.040 0.000 1.220 27 L HN 0.818 nan 8.230 nan 0.000 0.429 28 S N 1.899 117.619 115.700 0.033 0.000 2.564 28 S HA -0.011 4.459 4.470 0.000 0.000 0.263 28 S C 1.292 175.913 174.600 0.034 0.000 1.378 28 S CA 0.068 58.287 58.200 0.031 0.000 0.996 28 S CB 0.691 63.910 63.200 0.032 0.000 0.881 28 S HN 0.735 nan 8.310 nan 0.000 0.555 29 A N 1.328 124.164 122.820 0.027 0.000 1.851 29 A HA -0.130 4.190 4.320 0.000 0.000 0.216 29 A C 1.942 179.541 177.584 0.025 0.000 1.195 29 A CA 1.774 53.825 52.037 0.023 0.000 0.622 29 A CB -1.334 17.675 19.000 0.016 0.000 0.831 29 A HN 0.919 nan 8.150 nan 0.000 0.444 30 D N 0.197 120.611 120.400 0.024 0.000 2.127 30 D HA -0.201 4.439 4.640 0.000 0.000 0.190 30 D C 1.959 178.279 176.300 0.034 0.000 1.000 30 D CA 1.680 55.692 54.000 0.020 0.000 0.839 30 D CB -0.542 40.271 40.800 0.021 0.000 0.955 30 D HN 0.469 nan 8.370 nan 0.000 0.446 31 L N 0.362 121.630 121.223 0.073 0.000 2.083 31 L HA -0.151 4.189 4.340 0.000 0.000 0.209 31 L C 2.690 179.659 176.870 0.164 0.000 1.083 31 L CA 1.093 56.025 54.840 0.153 0.000 0.752 31 L CB -0.301 41.852 42.059 0.156 0.000 0.899 31 L HN -0.030 nan 8.230 nan 0.000 0.433 32 R N -0.238 120.318 120.500 0.094 0.000 2.081 32 R HA -0.194 4.146 4.340 0.000 0.000 0.235 32 R C 2.245 178.579 176.300 0.056 0.000 1.131 32 R CA 1.371 57.520 56.100 0.080 0.000 0.960 32 R CB -0.234 30.094 30.300 0.048 0.000 0.856 32 R HN 0.227 nan 8.270 nan 0.000 0.436 33 E N 1.293 121.508 120.200 0.025 0.000 2.051 33 E HA -0.214 4.136 4.350 0.000 0.000 0.192 33 E C 1.760 178.326 176.600 -0.057 0.000 0.991 33 E CA 1.572 57.966 56.400 -0.010 0.000 0.799 33 E CB -0.038 29.652 29.700 -0.016 0.000 0.748 33 E HN 0.278 nan 8.360 nan 0.000 0.449 34 E N -1.518 118.621 120.200 -0.102 0.000 2.058 34 E HA -0.207 4.143 4.350 0.000 0.000 0.194 34 E C 1.482 177.801 176.600 -0.469 0.000 0.997 34 E CA 1.482 57.689 56.400 -0.321 0.000 0.801 34 E CB -0.109 29.320 29.700 -0.453 0.000 0.746 34 E HN 0.442 nan 8.360 nan 0.000 0.450 35 Y N -1.784 118.516 120.300 -0.001 0.000 2.481 35 Y HA 0.294 4.844 4.550 0.000 0.000 0.258 35 Y C 1.338 177.237 175.900 -0.001 0.000 1.103 35 Y CA 0.301 58.400 58.100 -0.001 0.000 1.287 35 Y CB 1.357 39.815 38.460 -0.002 0.000 1.108 35 Y HN 0.178 nan 8.280 nan 0.000 0.529 36 G N 0.799 109.668 108.800 0.115 0.000 2.142 36 G HA2 -0.209 3.751 3.960 0.000 0.000 0.225 36 G HA3 -0.209 3.751 3.960 0.000 0.000 0.225 36 G C -0.305 174.636 174.900 0.069 0.000 1.015 36 G CA -0.206 44.936 45.100 0.070 0.000 0.716 36 G HN 0.363 nan 8.290 nan 0.000 0.508 37 Q N -1.869 117.980 119.800 0.082 0.000 2.451 37 Q HA 0.635 4.975 4.340 0.000 0.000 0.281 37 Q C 0.929 176.957 176.000 0.046 0.000 1.099 37 Q CA -1.018 54.818 55.803 0.054 0.000 0.806 37 Q CB 1.656 30.421 28.738 0.045 0.000 1.419 37 Q HN 0.159 nan 8.270 nan 0.000 0.427 38 R N 0.624 121.142 120.500 0.030 0.000 2.189 38 R HA 0.101 4.441 4.340 0.000 0.000 0.203 38 R C -0.098 176.214 176.300 0.021 0.000 1.012 38 R CA 0.845 56.961 56.100 0.026 0.000 1.015 38 R CB 0.481 30.792 30.300 0.019 0.000 0.938 38 R HN 0.737 nan 8.270 nan 0.000 0.472 39 N N -1.322 117.387 118.700 0.015 0.000 2.732 39 N HA 0.304 5.044 4.740 0.000 0.000 0.259 39 N C -1.833 173.674 175.510 -0.005 0.000 1.402 39 N CA -0.866 52.188 53.050 0.007 0.000 0.829 39 N CB 2.309 40.800 38.487 0.006 0.000 1.495 39 N HN -0.121 nan 8.380 nan 0.000 0.511 40 V N -0.253 119.653 119.914 -0.013 0.000 3.087 40 V HA 0.403 4.523 4.120 0.000 0.000 0.306 40 V C -0.796 175.285 176.094 -0.022 0.000 1.187 40 V CA -0.934 61.348 62.300 -0.030 0.000 0.999 40 V CB 2.287 34.075 31.823 -0.058 0.000 1.049 40 V HN 0.797 nan 8.190 nan 0.000 0.431 41 R N 4.138 124.623 120.500 -0.025 0.000 2.345 41 R HA 0.322 4.662 4.340 0.000 0.000 0.331 41 R C -0.698 175.593 176.300 -0.015 0.000 1.067 41 R CA -0.230 55.866 56.100 -0.007 0.000 0.962 41 R CB 0.285 30.583 30.300 -0.003 0.000 0.987 41 R HN 0.658 nan 8.270 nan 0.000 0.451 42 V N 5.382 125.293 119.914 -0.005 0.000 2.681 42 V HA -0.122 3.998 4.120 0.000 0.000 0.306 42 V C 0.787 176.876 176.094 -0.007 0.000 1.077 42 V CA 0.774 63.069 62.300 -0.009 0.000 1.224 42 V CB 0.080 31.902 31.823 -0.001 0.000 0.879 42 V HN 0.836 nan 8.190 nan 0.000 0.494 43 N N 2.572 121.261 118.700 -0.018 0.000 2.335 43 N HA 0.480 5.220 4.740 0.000 0.000 0.304 43 N C 0.780 176.281 175.510 -0.015 0.000 1.135 43 N CA -0.249 52.790 53.050 -0.018 0.000 0.817 43 N CB 1.984 40.452 38.487 -0.032 0.000 1.294 43 N HN 0.705 nan 8.380 nan 0.000 0.497 44 A N 0.784 123.595 122.820 -0.014 0.000 2.259 44 A HA -0.000 4.320 4.320 0.000 0.000 0.212 44 A C 1.500 179.077 177.584 -0.011 0.000 1.178 44 A CA 1.423 53.452 52.037 -0.014 0.000 0.734 44 A CB -0.660 18.329 19.000 -0.019 0.000 0.774 44 A HN 0.782 nan 8.150 nan 0.000 0.481 45 G N -0.916 107.876 108.800 -0.014 0.000 2.651 45 G HA2 0.101 4.061 3.960 0.000 0.000 0.207 45 G HA3 0.101 4.061 3.960 0.000 0.000 0.207 45 G C 0.171 175.065 174.900 -0.010 0.000 1.131 45 G CA 0.051 45.144 45.100 -0.012 0.000 0.816 45 G HN 0.445 nan 8.290 nan 0.000 0.534 46 D N 1.026 121.418 120.400 -0.013 0.000 2.390 46 D HA 0.226 4.866 4.640 0.000 0.000 0.236 46 D C -0.012 176.286 176.300 -0.003 0.000 1.189 46 D CA 0.768 54.761 54.000 -0.011 0.000 0.887 46 D CB 0.752 41.543 40.800 -0.016 0.000 1.198 46 D HN -0.073 nan 8.370 nan 0.000 0.444 47 T N 0.325 114.880 114.554 0.001 0.000 2.895 47 T HA 0.551 4.901 4.350 0.000 0.000 0.283 47 T C -0.278 174.426 174.700 0.006 0.000 1.014 47 T CA -0.560 61.544 62.100 0.006 0.000 1.037 47 T CB 1.761 70.635 68.868 0.010 0.000 1.006 47 T HN 0.076 nan 8.240 nan 0.000 0.468 48 V N 1.997 121.915 119.914 0.007 0.000 3.188 48 V HA 0.535 4.655 4.120 0.000 0.000 0.305 48 V C -1.531 174.570 176.094 0.012 0.000 1.232 48 V CA -1.018 61.287 62.300 0.008 0.000 1.043 48 V CB 2.554 34.379 31.823 0.003 0.000 1.068 48 V HN 1.016 nan 8.190 nan 0.000 0.439 49 E N 2.212 122.421 120.200 0.015 0.000 2.199 49 E HA 0.663 5.013 4.350 0.000 0.000 0.265 49 E C -1.370 175.244 176.600 0.023 0.000 0.882 49 E CA -0.728 55.684 56.400 0.021 0.000 0.759 49 E CB 2.094 31.808 29.700 0.023 0.000 1.148 49 E HN 0.288 nan 8.360 nan 0.000 0.412 50 V N 5.000 124.933 119.914 0.032 0.000 2.521 50 V HA -0.017 4.103 4.120 0.000 0.000 0.286 50 V C 0.858 176.979 176.094 0.044 0.000 1.034 50 V CA 0.240 62.564 62.300 0.039 0.000 1.045 50 V CB 0.450 32.314 31.823 0.069 0.000 0.974 50 V HN 0.805 nan 8.190 nan 0.000 0.480 51 L N 4.472 125.716 121.223 0.036 0.000 2.664 51 L HA 0.286 4.626 4.340 0.000 0.000 0.233 51 L C 1.885 178.776 176.870 0.034 0.000 1.113 51 L CA 0.101 54.960 54.840 0.032 0.000 0.896 51 L CB 0.025 42.098 42.059 0.024 0.000 1.163 51 L HN 0.576 nan 8.230 nan 0.000 0.497 52 R N -0.338 120.187 120.500 0.042 0.000 2.622 52 R HA 0.267 4.607 4.340 0.000 0.000 0.180 52 R C 1.151 177.485 176.300 0.058 0.000 0.813 52 R CA 0.698 56.823 56.100 0.041 0.000 1.049 52 R CB -0.512 29.807 30.300 0.031 0.000 1.438 52 R HN 0.179 nan 8.270 nan 0.000 0.636 53 G N 1.587 110.437 108.800 0.083 0.000 2.378 53 G HA2 -0.165 3.795 3.960 0.000 0.000 0.334 53 G HA3 -0.165 3.795 3.960 0.000 0.000 0.334 53 G C 0.279 175.255 174.900 0.128 0.000 1.339 53 G CA 0.225 45.401 45.100 0.127 0.000 1.158 53 G HN 0.107 nan 8.290 nan 0.000 0.636 54 D N -0.905 119.591 120.400 0.160 0.000 2.317 54 D HA 0.008 4.648 4.640 0.000 0.000 0.211 54 D C 1.606 177.853 176.300 -0.088 0.000 0.966 54 D CA 0.658 54.651 54.000 -0.011 0.000 0.876 54 D CB -0.008 40.720 40.800 -0.119 0.000 0.927 54 D HN 0.247 nan 8.370 nan 0.000 0.519 55 F N 0.783 120.729 119.950 -0.007 0.000 2.645 55 F HA 0.349 4.876 4.527 0.000 0.000 0.300 55 F C 1.106 176.904 175.800 -0.003 0.000 1.115 55 F CA -0.723 57.273 58.000 -0.006 0.000 1.355 55 F CB -0.479 38.515 39.000 -0.009 0.000 1.026 55 F HN -0.241 nan 8.300 nan 0.000 0.536 56 A N 0.202 123.112 122.820 0.149 0.000 2.531 56 A HA 0.424 4.744 4.320 0.000 0.000 0.236 56 A C 1.557 179.182 177.584 0.069 0.000 1.062 56 A CA 0.961 53.053 52.037 0.091 0.000 0.760 56 A CB -0.511 18.523 19.000 0.057 0.000 0.995 56 A HN 0.919 nan 8.150 nan 0.000 0.501 57 G N 1.249 110.084 108.800 0.058 0.000 2.345 57 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 57 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 57 G C 0.224 175.155 174.900 0.052 0.000 1.058 57 G CA 0.326 45.453 45.100 0.044 0.000 0.632 57 G HN 0.862 nan 8.290 nan 0.000 0.508 58 E N 1.218 121.465 120.200 0.078 0.000 2.383 58 E HA 0.497 4.847 4.350 0.000 0.000 0.264 58 E C -0.129 176.507 176.600 0.060 0.000 1.050 58 E CA 0.142 56.591 56.400 0.081 0.000 0.896 58 E CB 0.840 30.623 29.700 0.138 0.000 0.982 58 E HN 0.474 nan 8.360 nan 0.000 0.424 59 E N -0.030 120.197 120.200 0.046 0.000 2.256 59 E HA 0.630 4.981 4.350 0.000 0.000 0.267 59 E C -0.680 175.936 176.600 0.026 0.000 0.892 59 E CA -0.682 55.736 56.400 0.031 0.000 0.775 59 E CB 2.051 31.766 29.700 0.026 0.000 1.207 59 E HN 0.591 nan 8.360 nan 0.000 0.420 60 G N 1.288 110.098 108.800 0.017 0.000 2.506 60 G HA2 0.184 4.144 3.960 0.000 0.000 0.292 60 G HA3 0.184 4.144 3.960 0.000 0.000 0.292 60 G C -1.558 173.347 174.900 0.007 0.000 1.425 60 G CA -0.757 44.350 45.100 0.012 0.000 0.788 60 G HN 0.500 nan 8.290 nan 0.000 0.490 61 E N -0.287 119.917 120.200 0.007 0.000 2.301 61 E HA 0.465 4.815 4.350 0.000 0.000 0.275 61 E C -0.365 176.239 176.600 0.006 0.000 1.030 61 E CA -0.604 55.800 56.400 0.006 0.000 0.852 61 E CB 1.487 31.192 29.700 0.008 0.000 1.060 61 E HN 0.202 nan 8.360 nan 0.000 0.401 62 V N 6.924 126.841 119.914 0.005 0.000 2.397 62 V HA -0.015 4.105 4.120 0.000 0.000 0.262 62 V C 1.128 177.228 176.094 0.010 0.000 1.047 62 V CA -0.191 62.114 62.300 0.008 0.000 1.003 62 V CB 0.435 32.260 31.823 0.002 0.000 1.037 62 V HN 0.760 nan 8.190 nan 0.000 0.480 63 I N 3.267 123.853 120.570 0.026 0.000 2.584 63 I HA 0.101 4.271 4.170 0.000 0.000 0.255 63 I C 0.915 177.026 176.117 -0.011 0.000 1.145 63 I CA 0.951 62.265 61.300 0.022 0.000 1.462 63 I CB -0.729 37.302 38.000 0.052 0.000 1.102 63 I HN 0.716 nan 8.210 nan 0.000 0.433 64 N N -0.547 118.136 118.700 -0.027 0.000 2.484 64 N HA 0.468 5.208 4.740 0.000 0.000 0.269 64 N C -1.616 173.821 175.510 -0.122 0.000 1.237 64 N CA -0.321 52.644 53.050 -0.141 0.000 0.838 64 N CB 2.456 40.711 38.487 -0.387 0.000 1.593 64 N HN -0.257 nan 8.380 nan 0.000 0.485 65 V N 1.936 121.782 119.914 -0.113 0.000 2.462 65 V HA 0.343 4.463 4.120 0.000 0.000 0.288 65 V C -1.131 174.920 176.094 -0.071 0.000 1.020 65 V CA -0.850 61.411 62.300 -0.064 0.000 0.857 65 V CB 1.396 33.208 31.823 -0.019 0.000 1.013 65 V HN 0.701 nan 8.190 nan 0.000 0.431 66 D N 4.054 124.411 120.400 -0.072 0.000 2.274 66 D HA 0.366 5.006 4.640 0.000 0.000 0.239 66 D C 0.680 176.952 176.300 -0.046 0.000 1.104 66 D CA -0.315 53.648 54.000 -0.062 0.000 0.840 66 D CB 2.050 42.816 40.800 -0.058 0.000 1.100 66 D HN 0.423 nan 8.370 nan 0.000 0.477 67 L N 2.940 124.127 121.223 -0.060 0.000 2.270 67 L HA -0.036 4.304 4.340 0.000 0.000 0.210 67 L C 2.039 178.862 176.870 -0.079 0.000 1.104 67 L CA 0.271 55.058 54.840 -0.090 0.000 0.804 67 L CB -0.024 41.942 42.059 -0.155 0.000 0.937 67 L HN 0.486 nan 8.230 nan 0.000 0.450 68 D N 1.034 121.399 120.400 -0.059 0.000 2.084 68 D HA -0.177 4.463 4.640 0.000 0.000 0.196 68 D C 1.739 178.018 176.300 -0.035 0.000 0.985 68 D CA 1.348 55.321 54.000 -0.046 0.000 0.826 68 D CB 0.275 41.054 40.800 -0.034 0.000 0.978 68 D HN 0.179 nan 8.370 nan 0.000 0.456 69 K N -0.056 120.329 120.400 -0.026 0.000 2.444 69 K HA 0.268 4.588 4.320 0.000 0.000 0.193 69 K C 0.543 177.135 176.600 -0.013 0.000 1.024 69 K CA 0.504 56.783 56.287 -0.014 0.000 1.077 69 K CB 0.394 32.894 32.500 0.000 0.000 0.833 69 K HN 0.184 nan 8.250 nan 0.000 0.517 70 A N 0.950 123.756 122.820 -0.023 0.000 2.519 70 A HA -0.145 4.175 4.320 0.000 0.000 0.297 70 A C -0.186 177.395 177.584 -0.004 0.000 1.472 70 A CA 0.512 52.538 52.037 -0.020 0.000 0.739 70 A CB -1.860 17.127 19.000 -0.022 0.000 1.096 70 A HN 0.081 nan 8.150 nan 0.000 0.414 71 V N 1.086 121.002 119.914 0.004 0.000 3.188 71 V HA 0.846 4.966 4.120 0.000 0.000 0.305 71 V C 0.182 176.302 176.094 0.042 0.000 1.232 71 V CA -0.168 62.148 62.300 0.026 0.000 1.043 71 V CB 2.418 34.267 31.823 0.044 0.000 1.068 71 V HN 1.139 nan 8.190 nan 0.000 0.439 72 I N -0.804 119.810 120.570 0.074 0.000 3.042 72 I HA 0.742 4.912 4.170 0.000 0.000 0.310 72 I C -1.433 174.825 176.117 0.234 0.000 1.117 72 I CA -0.790 60.569 61.300 0.098 0.000 1.003 72 I CB 2.645 40.667 38.000 0.037 0.000 1.228 72 I HN 0.549 nan 8.210 nan 0.000 0.443 73 H N 2.632 121.671 119.070 -0.052 0.000 2.511 73 H HA 0.691 5.247 4.556 0.000 0.000 0.328 73 H C -0.873 174.415 175.328 -0.066 0.000 1.044 73 H CA -0.729 55.279 56.048 -0.066 0.000 1.212 73 H CB 2.077 31.809 29.762 -0.049 0.000 1.428 73 H HN 0.412 nan 8.280 nan 0.000 0.483 74 V N 2.907 122.816 119.914 -0.008 0.000 2.495 74 V HA 0.131 4.251 4.120 0.000 0.000 0.298 74 V C 0.438 176.507 176.094 -0.041 0.000 1.031 74 V CA -1.067 61.217 62.300 -0.027 0.000 0.871 74 V CB 1.844 33.631 31.823 -0.060 0.000 0.988 74 V HN 0.772 nan 8.190 nan 0.000 0.432 75 E N 3.720 123.915 120.200 -0.009 0.000 2.529 75 E HA -0.053 4.297 4.350 0.000 0.000 0.259 75 E C 0.189 176.784 176.600 -0.008 0.000 0.966 75 E CA 0.711 57.109 56.400 -0.004 0.000 0.937 75 E CB 0.169 29.874 29.700 0.009 0.000 0.923 75 E HN 0.767 nan 8.360 nan 0.000 0.468 76 D N 1.437 121.836 120.400 -0.002 0.000 2.946 76 D HA -0.166 4.474 4.640 0.000 0.000 0.202 76 D C -0.591 175.736 176.300 0.044 0.000 1.068 76 D CA 0.922 54.939 54.000 0.028 0.000 1.011 76 D CB -1.144 39.684 40.800 0.046 0.000 1.105 76 D HN 0.229 nan 8.370 nan 0.000 0.425 77 V N 2.026 121.887 119.914 -0.089 0.000 2.258 77 V HA 0.400 4.520 4.120 0.000 0.000 0.258 77 V C 0.933 176.828 176.094 -0.331 0.000 1.121 77 V CA 0.582 62.659 62.300 -0.372 0.000 0.942 77 V CB 0.825 32.287 31.823 -0.601 0.000 1.170 77 V HN 0.322 nan 8.190 nan 0.000 0.487 78 T N 2.172 116.720 114.554 -0.009 0.000 2.864 78 T HA 0.833 5.183 4.350 0.000 0.000 0.289 78 T C -0.807 173.992 174.700 0.164 0.000 1.082 78 T CA -0.873 61.238 62.100 0.018 0.000 1.009 78 T CB 2.044 70.924 68.868 0.021 0.000 1.234 78 T HN 0.171 nan 8.240 nan 0.000 0.526 79 L N 0.590 121.860 121.223 0.078 0.000 2.354 79 L HA 0.631 4.971 4.340 0.000 0.000 0.269 79 L C -0.460 176.438 176.870 0.047 0.000 1.005 79 L CA -1.112 53.780 54.840 0.086 0.000 0.819 79 L CB 2.134 44.229 42.059 0.060 0.000 1.311 79 L HN 0.783 nan 8.230 nan 0.000 0.423 80 E N 3.229 123.454 120.200 0.041 0.000 2.052 80 E HA 0.181 4.531 4.350 0.000 0.000 0.283 80 E C -0.627 175.984 176.600 0.017 0.000 1.071 80 E CA -0.169 56.245 56.400 0.024 0.000 0.851 80 E CB 0.533 30.243 29.700 0.018 0.000 1.066 80 E HN 0.252 nan 8.360 nan 0.000 0.396 81 K N 2.236 122.644 120.400 0.014 0.000 2.233 81 K HA 0.127 4.447 4.320 0.000 0.000 0.239 81 K C 1.047 177.652 176.600 0.008 0.000 1.064 81 K CA 0.165 56.458 56.287 0.010 0.000 0.884 81 K CB 0.412 32.917 32.500 0.009 0.000 1.166 81 K HN 0.508 nan 8.250 nan 0.000 0.512 82 T N 1.119 115.677 114.554 0.007 0.000 2.770 82 T HA -0.140 4.210 4.350 0.000 0.000 0.263 82 T C 1.139 175.842 174.700 0.005 0.000 1.039 82 T CA 1.856 63.959 62.100 0.005 0.000 1.142 82 T CB -0.425 68.446 68.868 0.005 0.000 0.868 82 T HN 0.713 nan 8.240 nan 0.000 0.435 83 D N 0.817 121.221 120.400 0.006 0.000 2.392 83 D HA 0.206 4.846 4.640 0.000 0.000 0.228 83 D C 1.488 177.791 176.300 0.006 0.000 1.003 83 D CA 0.799 54.802 54.000 0.005 0.000 0.917 83 D CB -0.742 40.061 40.800 0.005 0.000 0.890 83 D HN 0.505 nan 8.370 nan 0.000 0.532 84 G N -0.216 108.588 108.800 0.007 0.000 2.241 84 G HA2 -0.349 3.611 3.960 0.000 0.000 0.244 84 G HA3 -0.349 3.611 3.960 0.000 0.000 0.244 84 G C 0.137 175.043 174.900 0.009 0.000 0.998 84 G CA 0.087 45.191 45.100 0.007 0.000 0.621 84 G HN 0.600 nan 8.290 nan 0.000 0.519 85 E N 0.999 121.205 120.200 0.009 0.000 2.418 85 E HA 0.402 4.752 4.350 0.000 0.000 0.261 85 E C -0.078 176.529 176.600 0.011 0.000 1.070 85 E CA 0.003 56.408 56.400 0.010 0.000 0.931 85 E CB 0.307 30.012 29.700 0.009 0.000 0.954 85 E HN 0.401 nan 8.360 nan 0.000 0.439 86 E N 2.944 123.151 120.200 0.012 0.000 2.129 86 E HA 0.318 4.668 4.350 0.000 0.000 0.268 86 E C -1.250 175.354 176.600 0.006 0.000 0.900 86 E CA -0.834 55.575 56.400 0.014 0.000 0.755 86 E CB 1.297 31.008 29.700 0.018 0.000 1.117 86 E HN 0.357 nan 8.360 nan 0.000 0.410 87 V N 1.922 121.835 119.914 -0.003 0.000 2.864 87 V HA 0.698 4.818 4.120 0.000 0.000 0.314 87 V C -2.485 173.567 176.094 -0.071 0.000 1.073 87 V CA -2.643 59.643 62.300 -0.024 0.000 0.956 87 V CB 1.390 33.202 31.823 -0.018 0.000 1.023 87 V HN 0.585 nan 8.190 nan 0.000 0.435 88 P HA 0.162 nan 4.420 nan 0.000 0.268 88 P C -0.907 176.193 177.300 -0.332 0.000 1.205 88 P CA -0.087 62.829 63.100 -0.307 0.000 0.771 88 P CB 0.779 32.139 31.700 -0.566 0.000 0.858 89 R N 4.882 125.181 120.500 -0.336 0.000 2.233 89 R HA 0.424 4.764 4.340 0.000 0.000 0.334 89 R C -2.507 173.608 176.300 -0.308 0.000 1.037 89 R CA -2.727 53.212 56.100 -0.267 0.000 0.920 89 R CB -0.890 29.269 30.300 -0.236 0.000 1.137 89 R HN 0.277 nan 8.270 nan 0.000 0.492 90 P HA -0.058 nan 4.420 nan 0.000 0.264 90 P C -0.830 176.409 177.300 -0.100 0.000 1.173 90 P CA 0.439 63.460 63.100 -0.132 0.000 0.761 90 P CB 0.464 32.140 31.700 -0.040 0.000 0.794 91 L N 1.548 122.736 121.223 -0.059 0.000 2.350 91 L HA 0.472 4.812 4.340 0.000 0.000 0.260 91 L C -0.021 176.840 176.870 -0.014 0.000 1.015 91 L CA -0.851 53.959 54.840 -0.050 0.000 0.821 91 L CB 2.164 44.178 42.059 -0.076 0.000 1.370 91 L HN 0.271 nan 8.230 nan 0.000 0.416 92 D N 0.307 120.701 120.400 -0.009 0.000 2.280 92 D HA 0.089 4.729 4.640 0.000 0.000 0.236 92 D C 0.993 177.293 176.300 -0.000 0.000 1.082 92 D CA -0.188 53.811 54.000 -0.001 0.000 0.834 92 D CB 2.038 42.839 40.800 0.001 0.000 1.100 92 D HN 0.706 nan 8.370 nan 0.000 0.486 93 T N 0.236 114.791 114.554 0.002 0.000 3.093 93 T HA -0.161 4.189 4.350 0.000 0.000 0.270 93 T C 1.499 176.201 174.700 0.004 0.000 1.170 93 T CA 1.096 63.198 62.100 0.003 0.000 1.072 93 T CB 0.027 68.897 68.868 0.004 0.000 0.863 93 T HN 0.177 nan 8.240 nan 0.000 0.562 94 S N 1.176 116.879 115.700 0.004 0.000 2.501 94 S HA 0.094 4.564 4.470 0.000 0.000 0.220 94 S C 1.277 175.883 174.600 0.009 0.000 0.997 94 S CA -0.060 58.144 58.200 0.006 0.000 0.919 94 S CB -0.269 62.934 63.200 0.005 0.000 0.778 94 S HN 0.608 nan 8.310 nan 0.000 0.523 95 N N 0.947 119.652 118.700 0.009 0.000 2.234 95 N HA 0.273 5.013 4.740 0.000 0.000 0.227 95 N C -0.753 174.766 175.510 0.014 0.000 1.151 95 N CA 0.079 53.137 53.050 0.014 0.000 0.865 95 N CB 1.298 39.795 38.487 0.018 0.000 1.066 95 N HN 0.166 nan 8.380 nan 0.000 0.515 96 V N 0.556 120.476 119.914 0.009 0.000 3.001 96 V HA 0.498 4.618 4.120 0.000 0.000 0.314 96 V C -0.372 175.728 176.094 0.010 0.000 1.099 96 V CA -0.936 61.369 62.300 0.008 0.000 0.989 96 V CB 3.371 35.195 31.823 0.002 0.000 1.040 96 V HN 0.083 nan 8.190 nan 0.000 0.434 97 R N 2.303 122.810 120.500 0.011 0.000 2.514 97 R HA 0.600 4.941 4.340 0.000 0.000 0.296 97 R C -1.932 174.375 176.300 0.012 0.000 1.012 97 R CA -0.453 55.654 56.100 0.013 0.000 0.897 97 R CB 1.970 32.280 30.300 0.016 0.000 1.184 97 R HN 0.495 nan 8.270 nan 0.000 0.440 98 V N 4.449 124.369 119.914 0.010 0.000 2.470 98 V HA 0.072 4.192 4.120 0.000 0.000 0.276 98 V C 1.457 177.561 176.094 0.017 0.000 1.040 98 V CA 0.446 62.751 62.300 0.008 0.000 1.008 98 V CB 1.052 32.875 31.823 -0.001 0.000 0.990 98 V HN 1.008 nan 8.190 nan 0.000 0.477 99 T N -0.514 114.051 114.554 0.018 0.000 3.014 99 T HA 0.160 4.510 4.350 0.000 0.000 0.250 99 T C 0.309 175.026 174.700 0.028 0.000 1.060 99 T CA 0.082 62.197 62.100 0.024 0.000 1.040 99 T CB 0.400 69.281 68.868 0.021 0.000 0.971 99 T HN 0.617 nan 8.240 nan 0.000 0.497 100 D N 0.045 120.458 120.400 0.021 0.000 2.753 100 D HA 0.454 5.094 4.640 0.000 0.000 0.224 100 D C -1.416 174.889 176.300 0.008 0.000 1.213 100 D CA -0.552 53.462 54.000 0.023 0.000 0.833 100 D CB 2.439 43.251 40.800 0.019 0.000 1.607 100 D HN 0.182 nan 8.370 nan 0.000 0.463 101 L N 1.654 122.881 121.223 0.007 0.000 2.334 101 L HA 0.378 4.719 4.340 0.000 0.000 0.273 101 L C -0.044 176.815 176.870 -0.018 0.000 1.013 101 L CA -0.917 53.907 54.840 -0.025 0.000 0.816 101 L CB 1.985 44.001 42.059 -0.072 0.000 1.278 101 L HN 0.317 nan 8.230 nan 0.000 0.431 102 D N 3.369 123.751 120.400 -0.029 0.000 2.373 102 D HA 0.263 4.903 4.640 0.000 0.000 0.227 102 D C -0.151 176.130 176.300 -0.033 0.000 1.091 102 D CA -0.196 53.791 54.000 -0.022 0.000 0.840 102 D CB 1.259 42.047 40.800 -0.020 0.000 1.060 102 D HN 0.421 nan 8.370 nan 0.000 0.502 103 L N 3.453 124.663 121.223 -0.022 0.000 3.017 103 L HA 0.231 4.571 4.340 0.000 0.000 0.255 103 L C 1.487 178.348 176.870 -0.016 0.000 1.247 103 L CA -0.213 54.610 54.840 -0.028 0.000 1.038 103 L CB 0.237 42.286 42.059 -0.017 0.000 1.380 103 L HN 0.305 nan 8.230 nan 0.000 0.548 104 E N 0.217 120.408 120.200 -0.015 0.000 2.463 104 E HA -0.141 4.209 4.350 0.000 0.000 0.201 104 E C 0.237 176.829 176.600 -0.013 0.000 1.045 104 E CA 0.508 56.902 56.400 -0.010 0.000 0.872 104 E CB 0.134 29.829 29.700 -0.009 0.000 0.797 104 E HN 0.298 nan 8.360 nan 0.000 0.538 105 D N 0.434 120.821 120.400 -0.021 0.000 2.373 105 D HA 0.045 4.685 4.640 0.000 0.000 0.227 105 D C 0.463 176.749 176.300 -0.022 0.000 1.091 105 D CA -0.153 53.833 54.000 -0.024 0.000 0.840 105 D CB 0.946 41.726 40.800 -0.034 0.000 1.060 105 D HN -0.054 nan 8.370 nan 0.000 0.502 106 E N 2.660 122.851 120.200 -0.015 0.000 2.049 106 E HA -0.244 4.106 4.350 0.000 0.000 0.198 106 E C 1.462 178.052 176.600 -0.016 0.000 1.007 106 E CA 1.311 57.705 56.400 -0.010 0.000 0.809 106 E CB 0.209 29.905 29.700 -0.007 0.000 0.749 106 E HN 0.491 nan 8.360 nan 0.000 0.450 107 K N 0.600 120.987 120.400 -0.022 0.000 2.044 107 K HA -0.205 4.115 4.320 0.000 0.000 0.210 107 K C 2.348 178.924 176.600 -0.040 0.000 1.049 107 K CA 1.292 57.562 56.287 -0.028 0.000 0.927 107 K CB -0.230 32.252 32.500 -0.031 0.000 0.713 107 K HN 0.035 nan 8.250 nan 0.000 0.443 108 R N 1.504 121.974 120.500 -0.051 0.000 2.070 108 R HA -0.191 4.149 4.340 0.000 0.000 0.232 108 R C 2.294 178.548 176.300 -0.076 0.000 1.138 108 R CA 1.912 57.969 56.100 -0.073 0.000 0.936 108 R CB -0.170 30.081 30.300 -0.082 0.000 0.839 108 R HN 0.264 nan 8.270 nan 0.000 0.429 109 E N -0.237 119.926 120.200 -0.062 0.000 2.160 109 E HA -0.201 4.149 4.350 0.000 0.000 0.195 109 E C 1.660 178.256 176.600 -0.007 0.000 0.991 109 E CA 1.129 57.502 56.400 -0.046 0.000 0.810 109 E CB -0.056 29.639 29.700 -0.008 0.000 0.742 109 E HN 0.488 nan 8.360 nan 0.000 0.466 110 A N 1.237 124.052 122.820 -0.008 0.000 1.873 110 A HA -0.157 4.163 4.320 0.000 0.000 0.215 110 A C 2.208 179.795 177.584 0.003 0.000 1.186 110 A CA 1.433 53.472 52.037 0.005 0.000 0.616 110 A CB -0.444 18.554 19.000 -0.003 0.000 0.823 110 A HN 0.171 nan 8.150 nan 0.000 0.442 111 R N -0.806 119.683 120.500 -0.018 0.000 2.073 111 R HA -0.038 4.302 4.340 0.000 0.000 0.234 111 R C 2.177 178.466 176.300 -0.018 0.000 1.134 111 R CA 1.394 57.481 56.100 -0.021 0.000 0.952 111 R CB -0.499 29.776 30.300 -0.042 0.000 0.850 111 R HN 0.531 nan 8.270 nan 0.000 0.433 112 L N 0.571 121.762 121.223 -0.054 0.000 1.971 112 L HA -0.274 4.066 4.340 0.000 0.000 0.215 112 L C 2.303 179.231 176.870 0.098 0.000 1.072 112 L CA 1.733 56.520 54.840 -0.087 0.000 0.758 112 L CB -0.323 41.531 42.059 -0.343 0.000 0.889 112 L HN 0.290 nan 8.230 nan 0.000 0.433 113 E N -0.320 119.976 120.200 0.159 0.000 2.031 113 E HA -0.135 4.215 4.350 0.000 0.000 0.193 113 E C 1.139 177.804 176.600 0.107 0.000 0.994 113 E CA 0.887 57.410 56.400 0.205 0.000 0.800 113 E CB -0.047 29.748 29.700 0.158 0.000 0.752 113 E HN 0.522 nan 8.360 nan 0.000 0.447 114 S N 0.879 116.617 115.700 0.064 0.000 2.553 114 S HA -0.155 4.315 4.470 0.000 0.000 0.271 114 S C 0.765 175.391 174.600 0.042 0.000 1.362 114 S CA 0.557 58.781 58.200 0.041 0.000 1.010 114 S CB 0.598 63.813 63.200 0.025 0.000 0.865 114 S HN 0.405 nan 8.310 nan 0.000 0.543 115 E N -0.696 119.522 120.200 0.030 0.000 2.538 115 E HA 0.209 4.559 4.350 0.000 0.000 0.207 115 E C -0.235 176.377 176.600 0.020 0.000 1.002 115 E CA -0.300 56.117 56.400 0.028 0.000 0.952 115 E CB 0.151 29.864 29.700 0.022 0.000 1.031 115 E HN 0.629 nan 8.360 nan 0.000 0.476 116 D N 0.371 120.782 120.400 0.017 0.000 2.433 116 D HA 0.106 4.746 4.640 0.000 0.000 0.211 116 D C -0.370 175.937 176.300 0.011 0.000 1.114 116 D CA 0.228 54.236 54.000 0.013 0.000 0.837 116 D CB 0.703 41.509 40.800 0.011 0.000 0.984 116 D HN 0.148 nan 8.370 nan 0.000 0.505 117 D N 0.116 120.523 120.400 0.012 0.000 2.552 117 D HA 0.283 4.923 4.640 0.000 0.000 0.239 117 D C -0.972 175.331 176.300 0.005 0.000 1.139 117 D CA -0.375 53.629 54.000 0.006 0.000 0.914 117 D CB 2.519 43.319 40.800 0.002 0.000 1.461 117 D HN -0.088 nan 8.370 nan 0.000 0.462 118 S N 0.061 115.760 115.700 -0.002 0.000 2.542 118 S HA 0.893 5.363 4.470 0.000 0.000 0.293 118 S C -0.505 174.079 174.600 -0.028 0.000 1.089 118 S CA -0.742 57.454 58.200 -0.008 0.000 0.961 118 S CB 1.931 65.131 63.200 -0.001 0.000 1.062 118 S HN 0.579 nan 8.310 nan 0.000 0.483 119 A N 0.000 122.792 122.820 -0.046 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.070 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