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 1q0d_1_C DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.280 175.328 -0.080 0.000 0.993 1 H CA 0.000 55.798 56.048 -0.416 0.000 1.023 1 H CB 0.000 29.605 29.762 -0.262 0.000 1.292 2 C N -0.657 118.636 119.300 -0.013 0.000 2.906 2 C HA 0.441 4.902 4.460 0.001 0.000 0.274 2 C C 0.826 175.825 174.990 0.015 0.000 1.257 2 C CA 0.401 59.372 59.018 -0.078 0.000 1.695 2 C CB -0.056 27.636 27.740 -0.080 0.000 1.958 2 C HN 0.513 nan 8.230 nan 0.000 0.619 3 D N -0.665 119.770 120.400 0.060 0.000 3.068 3 D HA -0.158 4.482 4.640 0.001 0.000 0.218 3 D C 0.564 176.899 176.300 0.058 0.000 1.145 3 D CA 0.898 54.946 54.000 0.080 0.000 0.896 3 D CB -1.383 39.462 40.800 0.075 0.000 1.105 3 D HN 0.519 nan 8.370 nan 0.000 0.423 4 L N 0.639 121.889 121.223 0.047 0.000 2.027 4 L HA 0.189 4.529 4.340 0.001 0.000 0.206 4 L C -1.014 175.881 176.870 0.042 0.000 1.074 4 L CA 1.411 56.274 54.840 0.037 0.000 0.745 4 L CB -1.162 40.915 42.059 0.029 0.000 0.898 4 L HN 0.162 nan 8.230 nan 0.000 0.433 5 P HA 0.157 nan 4.420 nan 0.000 0.279 5 P C 0.286 177.609 177.300 0.038 0.000 1.252 5 P CA -0.101 63.038 63.100 0.065 0.000 0.811 5 P CB 1.387 33.152 31.700 0.108 0.000 1.035 6 C N -2.265 117.038 119.300 0.005 0.000 2.865 6 C HA 0.541 5.002 4.460 0.001 0.000 0.280 6 C C 1.576 176.546 174.990 -0.033 0.000 1.255 6 C CA 0.435 59.444 59.018 -0.015 0.000 1.705 6 C CB -1.049 26.683 27.740 -0.014 0.000 2.080 6 C HN 0.810 nan 8.230 nan 0.000 0.591 7 G N 0.908 109.692 108.800 -0.027 0.000 2.162 7 G HA2 -0.187 3.773 3.960 0.001 0.000 0.260 7 G HA3 -0.187 3.773 3.960 0.001 0.000 0.260 7 G C -0.128 174.769 174.900 -0.005 0.000 0.976 7 G CA 0.381 45.519 45.100 0.063 0.000 0.655 7 G HN 0.940 nan 8.290 nan 0.000 0.533 8 V N 0.711 120.462 119.914 -0.271 0.000 2.357 8 V HA 0.742 4.863 4.120 0.001 0.000 0.284 8 V C -0.360 175.344 176.094 -0.650 0.000 1.018 8 V CA -0.697 61.398 62.300 -0.342 0.000 0.841 8 V CB 0.852 32.449 31.823 -0.377 0.000 0.991 8 V HN 0.279 nan 8.190 nan 0.000 0.437 9 Y N 2.070 122.239 120.300 -0.218 0.000 2.562 9 Y HA 0.717 5.268 4.550 0.002 0.000 0.345 9 Y C -0.381 175.265 175.900 -0.423 0.000 1.045 9 Y CA -1.019 56.898 58.100 -0.306 0.000 1.028 9 Y CB 2.419 40.716 38.460 -0.271 0.000 1.297 9 Y HN 0.533 nan 8.280 nan 0.000 0.463 10 D N 1.702 121.841 120.400 -0.435 0.000 2.614 10 D HA 0.226 4.866 4.640 0.001 0.000 0.203 10 D C -2.572 173.377 176.300 -0.586 0.000 1.312 10 D CA -1.611 52.041 54.000 -0.579 0.000 0.889 10 D CB 2.550 43.237 40.800 -0.188 0.000 1.615 10 D HN 0.123 nan 8.370 nan 0.000 0.567 11 P HA -0.062 nan 4.420 nan 0.000 0.224 11 P C 1.105 178.268 177.300 -0.227 0.000 1.142 11 P CA 0.990 63.801 63.100 -0.482 0.000 0.778 11 P CB 0.293 31.712 31.700 -0.468 0.000 0.764 12 A N -0.284 122.433 122.820 -0.172 0.000 1.978 12 A HA -0.288 4.032 4.320 0.001 0.000 0.220 12 A C 2.199 179.708 177.584 -0.124 0.000 1.170 12 A CA 1.560 53.547 52.037 -0.082 0.000 0.636 12 A CB -1.019 17.963 19.000 -0.030 0.000 0.810 12 A HN 0.248 nan 8.150 nan 0.000 0.448 13 Q N -0.773 118.890 119.800 -0.228 0.000 2.050 13 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 13 Q C 2.506 178.334 176.000 -0.287 0.000 0.980 13 Q CA 1.448 57.014 55.803 -0.393 0.000 0.840 13 Q CB -0.382 27.895 28.738 -0.769 0.000 0.898 13 Q HN 0.691 nan 8.270 nan 0.000 0.424 14 A N 1.298 124.027 122.820 -0.151 0.000 1.898 14 A HA -0.209 4.111 4.320 0.001 0.000 0.216 14 A C 2.056 179.669 177.584 0.049 0.000 1.181 14 A CA 1.489 53.568 52.037 0.071 0.000 0.620 14 A CB -0.521 18.525 19.000 0.077 0.000 0.819 14 A HN 0.231 nan 8.150 nan 0.000 0.442 15 R N -0.176 120.325 120.500 0.001 0.000 2.083 15 R HA -0.108 4.232 4.340 0.001 0.000 0.237 15 R C 1.931 178.245 176.300 0.023 0.000 1.137 15 R CA 1.883 57.993 56.100 0.018 0.000 0.951 15 R CB -0.439 29.866 30.300 0.010 0.000 0.851 15 R HN 0.558 nan 8.270 nan 0.000 0.434 16 I N 0.947 121.523 120.570 0.010 0.000 2.226 16 I HA -0.253 3.918 4.170 0.001 0.000 0.245 16 I C 2.143 178.285 176.117 0.041 0.000 1.100 16 I CA 1.163 62.475 61.300 0.019 0.000 1.374 16 I CB -0.312 37.691 38.000 0.005 0.000 1.057 16 I HN 0.219 nan 8.210 nan 0.000 0.413 17 E N 1.024 121.264 120.200 0.066 0.000 2.072 17 E HA -0.150 4.200 4.350 0.001 0.000 0.191 17 E C 2.362 179.001 176.600 0.065 0.000 0.985 17 E CA 1.401 57.852 56.400 0.084 0.000 0.801 17 E CB -0.309 29.478 29.700 0.145 0.000 0.750 17 E HN 0.497 nan 8.360 nan 0.000 0.452 18 A N 1.380 124.238 122.820 0.064 0.000 1.969 18 A HA -0.191 4.129 4.320 0.001 0.000 0.218 18 A C 2.010 179.619 177.584 0.042 0.000 1.169 18 A CA 1.379 53.448 52.037 0.054 0.000 0.635 18 A CB -0.389 18.646 19.000 0.058 0.000 0.810 18 A HN 0.204 nan 8.150 nan 0.000 0.445 19 E N -0.270 119.953 120.200 0.038 0.000 2.106 19 E HA -0.098 4.252 4.350 0.001 0.000 0.192 19 E C 2.204 178.823 176.600 0.031 0.000 0.984 19 E CA 1.177 57.596 56.400 0.031 0.000 0.806 19 E CB -0.118 29.598 29.700 0.027 0.000 0.750 19 E HN 0.557 nan 8.360 nan 0.000 0.458 20 S N 0.322 116.043 115.700 0.034 0.000 2.383 20 S HA -0.111 4.359 4.470 0.001 0.000 0.227 20 S C 2.164 176.781 174.600 0.029 0.000 1.026 20 S CA 0.621 58.840 58.200 0.033 0.000 0.981 20 S CB -0.041 63.179 63.200 0.034 0.000 0.818 20 S HN 0.059 nan 8.310 nan 0.000 0.472 21 V N 1.980 121.911 119.914 0.029 0.000 2.287 21 V HA -0.216 3.904 4.120 0.001 0.000 0.248 21 V C 2.421 178.529 176.094 0.023 0.000 1.053 21 V CA 1.905 64.219 62.300 0.023 0.000 1.027 21 V CB -0.497 31.342 31.823 0.027 0.000 0.646 21 V HN 0.442 nan 8.190 nan 0.000 0.447 22 K N 0.045 120.461 120.400 0.027 0.000 2.057 22 K HA -0.150 4.170 4.320 0.001 0.000 0.206 22 K C 2.205 178.823 176.600 0.030 0.000 1.050 22 K CA 1.456 57.759 56.287 0.026 0.000 0.935 22 K CB -0.332 32.183 32.500 0.024 0.000 0.715 22 K HN 0.417 nan 8.250 nan 0.000 0.439 23 A N 1.336 124.175 122.820 0.032 0.000 1.940 23 A HA -0.150 4.171 4.320 0.001 0.000 0.219 23 A C 2.051 179.667 177.584 0.052 0.000 1.176 23 A CA 1.472 53.533 52.037 0.040 0.000 0.631 23 A CB -0.548 18.476 19.000 0.039 0.000 0.814 23 A HN 0.355 nan 8.150 nan 0.000 0.446 24 I N -0.708 119.887 120.570 0.043 0.000 2.252 24 I HA -0.299 3.871 4.170 0.001 0.000 0.245 24 I C 2.754 178.898 176.117 0.046 0.000 1.102 24 I CA 1.442 62.767 61.300 0.042 0.000 1.385 24 I CB -0.443 37.559 38.000 0.002 0.000 1.064 24 I HN 0.433 nan 8.210 nan 0.000 0.414 25 Q N 0.563 120.382 119.800 0.032 0.000 2.124 25 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 25 Q C 2.059 178.091 176.000 0.052 0.000 0.977 25 Q CA 1.527 57.349 55.803 0.033 0.000 0.850 25 Q CB -0.134 28.618 28.738 0.023 0.000 0.901 25 Q HN 0.562 nan 8.270 nan 0.000 0.429 26 E N 0.844 121.076 120.200 0.054 0.000 2.072 26 E HA -0.163 4.187 4.350 0.001 0.000 0.191 26 E C 1.860 178.509 176.600 0.081 0.000 0.985 26 E CA 0.874 57.307 56.400 0.055 0.000 0.801 26 E CB 0.023 29.749 29.700 0.043 0.000 0.750 26 E HN 0.253 nan 8.360 nan 0.000 0.452 27 K N 0.350 120.822 120.400 0.119 0.000 2.148 27 K HA -0.037 4.284 4.320 0.001 0.000 0.204 27 K C 2.034 178.811 176.600 0.295 0.000 1.050 27 K CA 0.994 57.395 56.287 0.190 0.000 0.942 27 K CB -0.051 32.622 32.500 0.288 0.000 0.724 27 K HN 0.126 nan 8.250 nan 0.000 0.446 28 M N 0.144 119.894 119.600 0.251 0.000 2.446 28 M HA -0.092 4.389 4.480 0.001 0.000 0.263 28 M C 2.013 178.412 176.300 0.165 0.000 1.066 28 M CA 0.988 56.434 55.300 0.243 0.000 1.087 28 M CB -0.057 32.595 32.600 0.087 0.000 1.406 28 M HN 0.160 nan 8.290 nan 0.000 0.459 29 A N -0.286 122.601 122.820 0.112 0.000 2.132 29 A HA 0.341 4.662 4.320 0.001 0.000 0.213 29 A C 2.042 179.658 177.584 0.053 0.000 1.154 29 A CA 1.035 53.113 52.037 0.069 0.000 0.753 29 A CB -0.277 18.752 19.000 0.047 0.000 0.826 29 A HN 0.429 nan 8.150 nan 0.000 0.469 30 A N -0.858 121.993 122.820 0.053 0.000 2.348 30 A HA 0.305 4.625 4.320 0.001 0.000 0.224 30 A C 0.437 178.001 177.584 -0.035 0.000 1.227 30 A CA 0.072 52.111 52.037 0.003 0.000 0.885 30 A CB -0.034 18.956 19.000 -0.016 0.000 0.933 30 A HN 0.308 nan 8.150 nan 0.000 0.506 31 N N 0.604 119.306 118.700 0.003 0.000 2.571 31 N HA 0.133 4.873 4.740 0.001 0.000 0.286 31 N C -1.080 174.500 175.510 0.117 0.000 1.138 31 N CA -0.180 52.846 53.050 -0.041 0.000 0.859 31 N CB 1.467 39.726 38.487 -0.380 0.000 1.414 31 N HN 0.180 nan 8.380 nan 0.000 0.529 32 D N 0.935 121.380 120.400 0.074 0.000 2.328 32 D HA 0.008 4.649 4.640 0.001 0.000 0.226 32 D C 0.008 176.368 176.300 0.100 0.000 1.066 32 D CA -0.172 53.881 54.000 0.089 0.000 0.861 32 D CB -0.185 40.645 40.800 0.050 0.000 0.912 32 D HN 0.506 nan 8.370 nan 0.000 0.521 33 D N 0.093 120.567 120.400 0.122 0.000 2.493 33 D HA -0.076 4.564 4.640 0.001 0.000 0.240 33 D C 1.329 177.721 176.300 0.152 0.000 1.142 33 D CA -0.329 53.753 54.000 0.136 0.000 0.872 33 D CB 0.694 41.586 40.800 0.152 0.000 1.173 33 D HN -0.036 nan 8.370 nan 0.000 0.467 34 L N 4.693 125.968 121.223 0.087 0.000 1.989 34 L HA -0.198 4.143 4.340 0.001 0.000 0.211 34 L C 1.555 178.376 176.870 -0.081 0.000 1.071 34 L CA 2.045 56.867 54.840 -0.029 0.000 0.749 34 L CB -0.878 41.105 42.059 -0.128 0.000 0.890 34 L HN 0.669 nan 8.230 nan 0.000 0.431 35 H N -2.150 116.963 119.070 0.072 0.000 2.423 35 H HA -0.131 4.426 4.556 0.001 0.000 0.297 35 H C 1.711 177.088 175.328 0.082 0.000 1.075 35 H CA 1.940 58.026 56.048 0.063 0.000 1.342 35 H CB -0.321 29.478 29.762 0.062 0.000 1.395 35 H HN 0.447 nan 8.280 nan 0.000 0.530 36 F N 1.457 121.467 119.950 0.099 0.000 2.163 36 F HA -0.160 4.367 4.527 0.000 0.000 0.297 36 F C 2.091 177.907 175.800 0.027 0.000 1.094 36 F CA 1.070 59.104 58.000 0.056 0.000 1.290 36 F CB -0.036 38.990 39.000 0.043 0.000 1.017 36 F HN 0.020 nan 8.300 nan 0.000 0.483 37 Q N 0.589 120.371 119.800 -0.030 0.000 2.124 37 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 37 Q C 2.497 178.396 176.000 -0.169 0.000 0.977 37 Q CA 1.950 57.679 55.803 -0.123 0.000 0.850 37 Q CB -0.525 28.206 28.738 -0.012 0.000 0.901 37 Q HN 0.526 nan 8.270 nan 0.000 0.429 38 I N 0.186 120.681 120.570 -0.125 0.000 2.163 38 I HA -0.276 3.895 4.170 0.001 0.000 0.240 38 I C 2.504 178.547 176.117 -0.124 0.000 1.081 38 I CA 1.076 62.310 61.300 -0.109 0.000 1.353 38 I CB -0.228 37.718 38.000 -0.090 0.000 1.054 38 I HN 0.141 nan 8.210 nan 0.000 0.407 39 R N 0.804 121.221 120.500 -0.139 0.000 2.081 39 R HA -0.141 4.200 4.340 0.001 0.000 0.235 39 R C 2.452 178.615 176.300 -0.228 0.000 1.131 39 R CA 1.508 57.522 56.100 -0.144 0.000 0.960 39 R CB -0.545 29.693 30.300 -0.103 0.000 0.856 39 R HN 0.372 nan 8.270 nan 0.000 0.436 40 A N 0.562 123.132 122.820 -0.417 0.000 1.902 40 A HA -0.161 4.159 4.320 0.001 0.000 0.217 40 A C 2.200 179.660 177.584 -0.206 0.000 1.181 40 A CA 1.981 53.776 52.037 -0.404 0.000 0.623 40 A CB -0.819 17.804 19.000 -0.630 0.000 0.818 40 A HN 0.279 nan 8.150 nan 0.000 0.443 41 T N -0.388 114.063 114.554 -0.171 0.000 2.708 41 T HA -0.109 4.241 4.350 0.001 0.000 0.266 41 T C 1.897 176.550 174.700 -0.079 0.000 1.037 41 T CA 1.516 63.554 62.100 -0.102 0.000 1.146 41 T CB -0.455 68.362 68.868 -0.085 0.000 0.865 41 T HN 0.148 nan 8.240 nan 0.000 0.435 42 V N 1.474 121.339 119.914 -0.082 0.000 2.255 42 V HA -0.159 3.961 4.120 0.001 0.000 0.247 42 V C 2.386 178.449 176.094 -0.051 0.000 1.051 42 V CA 1.633 63.899 62.300 -0.058 0.000 1.018 42 V CB -0.569 31.223 31.823 -0.052 0.000 0.641 42 V HN 0.488 nan 8.190 nan 0.000 0.445 43 I N -0.313 120.220 120.570 -0.062 0.000 2.315 43 I HA -0.225 3.945 4.170 0.001 0.000 0.248 43 I C 2.533 178.629 176.117 -0.036 0.000 1.117 43 I CA 1.638 62.911 61.300 -0.046 0.000 1.404 43 I CB -0.409 37.561 38.000 -0.050 0.000 1.071 43 I HN 0.290 nan 8.210 nan 0.000 0.419 44 K N 1.286 121.658 120.400 -0.047 0.000 2.057 44 K HA -0.264 4.056 4.320 0.001 0.000 0.207 44 K C 2.052 178.640 176.600 -0.020 0.000 1.049 44 K CA 1.709 57.979 56.287 -0.030 0.000 0.931 44 K CB 0.009 32.487 32.500 -0.037 0.000 0.714 44 K HN 0.061 nan 8.250 nan 0.000 0.440 45 E N 0.864 121.048 120.200 -0.027 0.000 2.058 45 E HA -0.220 4.131 4.350 0.001 0.000 0.194 45 E C 1.995 178.584 176.600 -0.018 0.000 0.997 45 E CA 1.848 58.235 56.400 -0.022 0.000 0.801 45 E CB 0.019 29.703 29.700 -0.027 0.000 0.746 45 E HN 0.410 nan 8.360 nan 0.000 0.450 46 Q N -0.646 119.141 119.800 -0.020 0.000 2.084 46 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 46 Q C 2.157 178.152 176.000 -0.009 0.000 0.978 46 Q CA 1.246 57.037 55.803 -0.019 0.000 0.844 46 Q CB -0.060 28.666 28.738 -0.020 0.000 0.898 46 Q HN 0.093 nan 8.270 nan 0.000 0.426 47 R N 0.492 120.993 120.500 0.001 0.000 2.092 47 R HA 0.012 4.353 4.340 0.001 0.000 0.231 47 R C 2.079 178.395 176.300 0.027 0.000 1.119 47 R CA 1.264 57.375 56.100 0.020 0.000 0.970 47 R CB -1.152 29.163 30.300 0.024 0.000 0.864 47 R HN 0.276 nan 8.270 nan 0.000 0.440 48 A N 1.311 124.140 122.820 0.016 0.000 1.933 48 A HA -0.187 4.133 4.320 0.001 0.000 0.218 48 A C 2.174 179.768 177.584 0.017 0.000 1.175 48 A CA 1.680 53.730 52.037 0.021 0.000 0.628 48 A CB -0.331 18.676 19.000 0.011 0.000 0.814 48 A HN 0.293 nan 8.150 nan 0.000 0.444 49 E N 0.275 120.476 120.200 0.002 0.000 2.110 49 E HA -0.118 4.232 4.350 0.001 0.000 0.193 49 E C 1.785 178.380 176.600 -0.008 0.000 0.988 49 E CA 1.215 57.612 56.400 -0.006 0.000 0.804 49 E CB -0.420 29.267 29.700 -0.023 0.000 0.745 49 E HN 0.599 nan 8.360 nan 0.000 0.458 50 L N -0.229 120.982 121.223 -0.020 0.000 2.056 50 L HA -0.095 4.246 4.340 0.001 0.000 0.207 50 L C 2.503 179.350 176.870 -0.040 0.000 1.078 50 L CA 1.040 55.838 54.840 -0.070 0.000 0.749 50 L CB -0.576 41.468 42.059 -0.025 0.000 0.901 50 L HN 0.224 nan 8.230 nan 0.000 0.433 51 A N 0.212 123.075 122.820 0.073 0.000 1.902 51 A HA -0.233 4.088 4.320 0.001 0.000 0.217 51 A C 2.321 179.961 177.584 0.093 0.000 1.181 51 A CA 1.751 53.869 52.037 0.134 0.000 0.623 51 A CB -0.345 18.715 19.000 0.100 0.000 0.818 51 A HN 0.319 nan 8.150 nan 0.000 0.443 52 K N -1.508 118.923 120.400 0.052 0.000 2.057 52 K HA -0.196 4.124 4.320 0.001 0.000 0.207 52 K C 2.105 178.732 176.600 0.045 0.000 1.049 52 K CA 1.646 57.955 56.287 0.037 0.000 0.931 52 K CB -0.370 32.141 32.500 0.018 0.000 0.714 52 K HN 0.732 nan 8.250 nan 0.000 0.440 53 H N 0.746 119.774 119.070 -0.070 0.000 2.319 53 H HA -0.147 4.409 4.556 0.000 0.000 0.299 53 H C 1.992 177.296 175.328 -0.040 0.000 1.092 53 H CA 1.887 57.878 56.048 -0.095 0.000 1.302 53 H CB -0.016 29.618 29.762 -0.213 0.000 1.373 53 H HN 0.266 nan 8.280 nan 0.000 0.497 54 H N -0.049 119.007 119.070 -0.024 0.000 2.353 54 H HA -0.091 4.466 4.556 0.002 0.000 0.300 54 H C 2.617 177.923 175.328 -0.037 0.000 1.090 54 H CA 1.503 57.513 56.048 -0.063 0.000 1.327 54 H CB -0.330 29.444 29.762 0.020 0.000 1.383 54 H HN 0.372 nan 8.280 nan 0.000 0.508 55 L N 0.407 121.703 121.223 0.122 0.000 2.056 55 L HA -0.161 4.180 4.340 0.001 0.000 0.207 55 L C 2.162 179.130 176.870 0.164 0.000 1.078 55 L CA 1.046 55.959 54.840 0.121 0.000 0.749 55 L CB -0.293 41.818 42.059 0.088 0.000 0.901 55 L HN 0.110 nan 8.230 nan 0.000 0.433 56 D N -0.172 120.287 120.400 0.097 0.000 2.123 56 D HA -0.157 4.484 4.640 0.001 0.000 0.196 56 D C 2.315 178.764 176.300 0.247 0.000 0.992 56 D CA 1.085 55.190 54.000 0.175 0.000 0.833 56 D CB -0.166 40.686 40.800 0.086 0.000 0.954 56 D HN 0.092 nan 8.370 nan 0.000 0.455 57 V N 0.914 120.870 119.914 0.069 0.000 2.343 57 V HA -0.198 3.922 4.120 0.001 0.000 0.247 57 V C 2.610 178.838 176.094 0.223 0.000 1.051 57 V CA 1.049 63.416 62.300 0.112 0.000 1.036 57 V CB -0.378 31.458 31.823 0.021 0.000 0.654 57 V HN 0.204 nan 8.190 nan 0.000 0.451 58 L N -1.635 119.710 121.223 0.203 0.000 2.046 58 L HA -0.201 4.140 4.340 0.001 0.000 0.208 58 L C 2.316 179.398 176.870 0.353 0.000 1.077 58 L CA 2.129 57.045 54.840 0.125 0.000 0.747 58 L CB -0.551 41.542 42.059 0.057 0.000 0.896 58 L HN 0.534 nan 8.230 nan 0.000 0.432 59 W N 1.071 122.571 121.300 0.332 0.000 2.355 59 W HA -0.244 4.416 4.660 0.000 0.000 0.309 59 W C 2.909 179.678 176.519 0.417 0.000 1.206 59 W CA 1.994 59.625 57.345 0.476 0.000 1.284 59 W CB -0.205 29.444 29.460 0.315 0.000 1.145 59 W HN 0.226 nan 8.180 nan 0.000 0.502 60 S N -1.195 114.662 115.700 0.262 0.000 2.439 60 S HA -0.056 4.415 4.470 0.001 0.000 0.224 60 S C 1.252 175.869 174.600 0.028 0.000 1.029 60 S CA 1.326 59.515 58.200 -0.019 0.000 0.946 60 S CB -0.319 62.970 63.200 0.150 0.000 0.797 60 S HN 0.175 nan 8.310 nan 0.000 0.504 61 D N -0.138 120.331 120.400 0.114 0.000 2.566 61 D HA 0.169 4.809 4.640 0.001 0.000 0.253 61 D C 1.586 177.875 176.300 -0.019 0.000 0.992 61 D CA 0.678 54.753 54.000 0.125 0.000 0.940 61 D CB -0.671 40.309 40.800 0.300 0.000 1.095 61 D HN 0.398 nan 8.370 nan 0.000 0.480 62 Y N 1.185 121.248 120.300 -0.395 0.000 2.092 62 Y HA 0.000 4.551 4.550 0.001 0.000 0.282 62 Y C 0.238 175.871 175.900 -0.446 0.000 1.126 62 Y CA 0.748 58.327 58.100 -0.869 0.000 1.111 62 Y CB -0.490 37.125 38.460 -1.409 0.000 0.987 62 Y HN -0.255 nan 8.280 nan 0.000 0.489 63 F N 3.217 122.966 119.950 -0.336 0.000 2.578 63 F HA 0.125 4.654 4.527 0.002 0.000 0.381 63 F C 0.469 176.114 175.800 -0.258 0.000 1.069 63 F CA -0.064 57.721 58.000 -0.358 0.000 1.231 63 F CB 0.104 38.824 39.000 -0.468 0.000 1.086 63 F HN -0.032 nan 8.300 nan 0.000 0.564 64 K N 5.107 125.468 120.400 -0.065 0.000 2.139 64 K HA 0.333 4.653 4.320 0.001 0.000 0.243 64 K C -1.705 174.819 176.600 -0.128 0.000 0.983 64 K CA -2.082 54.083 56.287 -0.203 0.000 0.890 64 K CB 0.574 32.831 32.500 -0.406 0.000 1.090 64 K HN 0.102 nan 8.250 nan 0.000 0.445 65 P HA -0.159 nan 4.420 nan 0.000 0.217 65 P C -1.487 175.842 177.300 0.048 0.000 1.158 65 P CA 1.856 65.031 63.100 0.125 0.000 0.887 65 P CB -0.575 31.147 31.700 0.037 0.000 0.792 66 P HA -0.161 nan 4.420 nan 0.000 0.218 66 P C 1.163 178.413 177.300 -0.083 0.000 1.148 66 P CA 1.467 64.491 63.100 -0.126 0.000 0.822 66 P CB -0.509 31.064 31.700 -0.212 0.000 0.784 67 H N -2.409 116.589 119.070 -0.121 0.000 2.387 67 H HA -0.076 4.481 4.556 0.001 0.000 0.299 67 H C 1.445 176.646 175.328 -0.212 0.000 1.090 67 H CA 0.767 56.713 56.048 -0.170 0.000 1.332 67 H CB -0.549 29.019 29.762 -0.324 0.000 1.386 67 H HN 0.111 nan 8.280 nan 0.000 0.516 68 F N 0.887 120.856 119.950 0.033 0.000 2.502 68 F HA -0.091 4.437 4.527 0.001 0.000 0.298 68 F C 2.108 177.919 175.800 0.017 0.000 1.111 68 F CA 0.624 58.580 58.000 -0.073 0.000 1.445 68 F CB 0.106 38.988 39.000 -0.197 0.000 1.081 68 F HN 0.148 nan 8.300 nan 0.000 0.558 69 E N -0.508 119.786 120.200 0.157 0.000 2.140 69 E HA -0.025 4.325 4.350 0.001 0.000 0.191 69 E C 2.326 178.931 176.600 0.009 0.000 0.973 69 E CA 0.810 57.260 56.400 0.084 0.000 0.829 69 E CB -0.518 29.212 29.700 0.049 0.000 0.781 69 E HN 0.192 nan 8.360 nan 0.000 0.466 70 S N 0.056 115.736 115.700 -0.033 0.000 2.406 70 S HA -0.068 4.402 4.470 0.001 0.000 0.228 70 S C 0.154 174.490 174.600 -0.440 0.000 1.020 70 S CA 0.732 58.794 58.200 -0.229 0.000 0.965 70 S CB -0.085 62.965 63.200 -0.250 0.000 0.798 70 S HN 0.213 nan 8.310 nan 0.000 0.488 71 Y N 0.361 120.648 120.300 -0.022 0.000 2.805 71 Y HA 0.362 4.912 4.550 0.001 0.000 0.339 71 Y C -2.265 173.641 175.900 0.010 0.000 1.012 71 Y CA -2.391 55.690 58.100 -0.032 0.000 1.262 71 Y CB 0.915 39.309 38.460 -0.108 0.000 1.100 71 Y HN 0.071 nan 8.280 nan 0.000 0.559 72 P HA -0.224 nan 4.420 nan 0.000 0.220 72 P C 1.311 178.701 177.300 0.151 0.000 1.144 72 P CA 1.518 64.695 63.100 0.129 0.000 0.800 72 P CB 0.420 32.167 31.700 0.078 0.000 0.772 73 E N -0.541 119.744 120.200 0.143 0.000 2.474 73 E HA -0.041 4.309 4.350 0.001 0.000 0.194 73 E C 1.730 178.403 176.600 0.121 0.000 1.041 73 E CA 0.173 56.648 56.400 0.125 0.000 0.874 73 E CB -0.977 28.788 29.700 0.109 0.000 0.914 73 E HN 0.145 nan 8.360 nan 0.000 0.498 74 L N 2.072 123.366 121.223 0.119 0.000 1.990 74 L HA -0.211 4.129 4.340 0.001 0.000 0.213 74 L C 2.380 179.348 176.870 0.162 0.000 1.072 74 L CA 1.952 56.815 54.840 0.038 0.000 0.755 74 L CB -0.903 41.067 42.059 -0.148 0.000 0.889 74 L HN 0.176 nan 8.230 nan 0.000 0.432 75 H N -0.977 118.279 119.070 0.310 0.000 2.290 75 H HA -0.142 4.414 4.556 0.001 0.000 0.298 75 H C 2.115 177.475 175.328 0.053 0.000 1.087 75 H CA 2.126 58.312 56.048 0.229 0.000 1.291 75 H CB -0.639 29.186 29.762 0.105 0.000 1.369 75 H HN 0.374 nan 8.280 nan 0.000 0.492 76 T N 1.815 116.466 114.554 0.163 0.000 2.746 76 T HA -0.128 4.222 4.350 0.001 0.000 0.267 76 T C 2.219 176.892 174.700 -0.045 0.000 1.039 76 T CA 1.052 63.171 62.100 0.033 0.000 1.142 76 T CB -0.463 68.429 68.868 0.040 0.000 0.866 76 T HN 0.079 nan 8.240 nan 0.000 0.444 77 L N 1.448 122.666 121.223 -0.008 0.000 2.012 77 L HA -0.051 4.289 4.340 0.001 0.000 0.210 77 L C 2.415 179.210 176.870 -0.125 0.000 1.073 77 L CA 1.654 56.460 54.840 -0.057 0.000 0.748 77 L CB -0.822 41.250 42.059 0.022 0.000 0.891 77 L HN 0.092 nan 8.230 nan 0.000 0.431 78 V N 0.204 120.090 119.914 -0.047 0.000 2.427 78 V HA -0.264 3.856 4.120 0.001 0.000 0.248 78 V C 2.518 178.494 176.094 -0.196 0.000 1.051 78 V CA 1.923 64.185 62.300 -0.064 0.000 1.048 78 V CB -1.045 30.804 31.823 0.044 0.000 0.666 78 V HN 0.615 nan 8.190 nan 0.000 0.456 79 N N 0.317 118.878 118.700 -0.233 0.000 2.120 79 N HA -0.197 4.544 4.740 0.001 0.000 0.188 79 N C 1.862 177.215 175.510 -0.260 0.000 1.024 79 N CA 1.644 54.533 53.050 -0.269 0.000 0.852 79 N CB 0.062 38.411 38.487 -0.230 0.000 1.003 79 N HN 0.620 nan 8.380 nan 0.000 0.424 80 E N 0.286 120.285 120.200 -0.334 0.000 2.150 80 E HA -0.097 4.254 4.350 0.001 0.000 0.193 80 E C 1.974 178.225 176.600 -0.582 0.000 0.985 80 E CA 0.850 56.950 56.400 -0.501 0.000 0.814 80 E CB -0.056 29.167 29.700 -0.794 0.000 0.752 80 E HN 0.401 nan 8.360 nan 0.000 0.466 81 A N 1.297 123.819 122.820 -0.497 0.000 1.873 81 A HA -0.155 4.166 4.320 0.001 0.000 0.215 81 A C 2.574 180.106 177.584 -0.087 0.000 1.186 81 A CA 1.662 53.572 52.037 -0.211 0.000 0.616 81 A CB -0.873 18.089 19.000 -0.063 0.000 0.823 81 A HN 0.224 nan 8.150 nan 0.000 0.442 82 V N -2.033 117.812 119.914 -0.115 0.000 2.515 82 V HA -0.182 3.938 4.120 0.001 0.000 0.250 82 V C 2.009 178.061 176.094 -0.070 0.000 1.058 82 V CA 2.263 64.516 62.300 -0.079 0.000 1.064 82 V CB -0.902 30.854 31.823 -0.112 0.000 0.675 82 V HN 0.472 nan 8.190 nan 0.000 0.461 83 K N 1.018 121.357 120.400 -0.101 0.000 2.148 83 K HA 0.115 4.435 4.320 0.001 0.000 0.204 83 K C 2.395 178.981 176.600 -0.024 0.000 1.050 83 K CA 1.332 57.577 56.287 -0.070 0.000 0.942 83 K CB -0.438 32.007 32.500 -0.091 0.000 0.724 83 K HN 0.575 nan 8.250 nan 0.000 0.446 84 A N 1.110 123.929 122.820 -0.002 0.000 1.969 84 A HA -0.101 4.219 4.320 0.001 0.000 0.218 84 A C 2.019 179.638 177.584 0.058 0.000 1.169 84 A CA 1.120 53.205 52.037 0.080 0.000 0.635 84 A CB -0.447 18.686 19.000 0.221 0.000 0.810 84 A HN 0.153 nan 8.150 nan 0.000 0.445 85 L N -0.765 120.480 121.223 0.037 0.000 2.109 85 L HA -0.112 4.228 4.340 0.001 0.000 0.207 85 L C 2.791 179.670 176.870 0.014 0.000 1.086 85 L CA 1.249 56.107 54.840 0.030 0.000 0.760 85 L CB -0.311 41.764 42.059 0.027 0.000 0.910 85 L HN 0.304 nan 8.230 nan 0.000 0.437 86 S N -0.110 115.591 115.700 0.001 0.000 2.382 86 S HA -0.156 4.314 4.470 0.001 0.000 0.228 86 S C 2.159 176.759 174.600 0.000 0.000 1.027 86 S CA 1.188 59.384 58.200 -0.006 0.000 0.991 86 S CB -0.206 62.983 63.200 -0.018 0.000 0.823 86 S HN 0.499 nan 8.310 nan 0.000 0.469 87 A N 1.353 124.179 122.820 0.009 0.000 1.930 87 A HA 0.176 4.497 4.320 0.001 0.000 0.217 87 A C 2.307 179.900 177.584 0.015 0.000 1.175 87 A CA 1.542 53.587 52.037 0.013 0.000 0.627 87 A CB -0.903 18.113 19.000 0.026 0.000 0.815 87 A HN 0.505 nan 8.150 nan 0.000 0.443 88 A N -0.189 122.643 122.820 0.020 0.000 1.969 88 A HA -0.115 4.206 4.320 0.001 0.000 0.218 88 A C 2.068 179.656 177.584 0.007 0.000 1.169 88 A CA 1.660 53.708 52.037 0.018 0.000 0.635 88 A CB -0.368 18.647 19.000 0.025 0.000 0.810 88 A HN 0.536 nan 8.150 nan 0.000 0.445 89 K N -0.328 120.074 120.400 0.003 0.000 2.063 89 K HA -0.075 4.245 4.320 0.001 0.000 0.208 89 K C 1.736 178.330 176.600 -0.009 0.000 1.048 89 K CA 1.268 57.551 56.287 -0.005 0.000 0.928 89 K CB -0.249 32.246 32.500 -0.008 0.000 0.713 89 K HN 0.414 nan 8.250 nan 0.000 0.442 90 A N 0.706 123.523 122.820 -0.006 0.000 2.327 90 A HA 0.082 4.403 4.320 0.001 0.000 0.228 90 A C 0.373 177.955 177.584 -0.004 0.000 1.275 90 A CA 0.004 52.036 52.037 -0.007 0.000 0.875 90 A CB 0.120 19.116 19.000 -0.006 0.000 0.925 90 A HN 0.126 nan 8.150 nan 0.000 0.493 91 S N -1.613 114.086 115.700 -0.002 0.000 2.569 91 S HA 0.464 4.935 4.470 0.001 0.000 0.280 91 S C 0.749 175.350 174.600 0.001 0.000 1.111 91 S CA 0.331 58.532 58.200 0.001 0.000 0.887 91 S CB 1.473 64.677 63.200 0.007 0.000 1.095 91 S HN 0.539 nan 8.310 nan 0.000 0.476 92 T N -0.670 113.886 114.554 0.004 0.000 3.054 92 T HA 0.237 4.588 4.350 0.001 0.000 0.255 92 T C 0.087 174.795 174.700 0.014 0.000 1.035 92 T CA -0.115 61.990 62.100 0.007 0.000 0.941 92 T CB -0.178 68.696 68.868 0.009 0.000 1.026 92 T HN 0.479 nan 8.240 nan 0.000 0.533 93 D N 2.868 123.276 120.400 0.013 0.000 2.339 93 D HA 0.243 4.883 4.640 0.001 0.000 0.256 93 D C -1.714 174.595 176.300 0.015 0.000 1.214 93 D CA -2.479 51.529 54.000 0.014 0.000 0.877 93 D CB 1.805 42.612 40.800 0.012 0.000 1.111 93 D HN 0.004 nan 8.370 nan 0.000 0.478 94 P HA -0.124 nan 4.420 nan 0.000 0.220 94 P C 0.862 178.170 177.300 0.013 0.000 1.144 94 P CA 1.153 64.263 63.100 0.017 0.000 0.800 94 P CB 0.224 31.936 31.700 0.018 0.000 0.772 95 A N -0.386 122.440 122.820 0.010 0.000 1.972 95 A HA -0.190 4.130 4.320 0.001 0.000 0.219 95 A C 2.235 179.823 177.584 0.007 0.000 1.169 95 A CA 2.353 54.393 52.037 0.005 0.000 0.635 95 A CB -1.868 17.134 19.000 0.003 0.000 0.810 95 A HN 0.343 nan 8.150 nan 0.000 0.446 96 T N -2.801 111.762 114.554 0.015 0.000 2.777 96 T HA 0.032 4.383 4.350 0.001 0.000 0.266 96 T C 1.931 176.648 174.700 0.029 0.000 1.040 96 T CA 1.513 63.628 62.100 0.024 0.000 1.141 96 T CB -0.923 67.960 68.868 0.024 0.000 0.868 96 T HN 0.381 nan 8.240 nan 0.000 0.444 97 G N 0.912 109.726 108.800 0.024 0.000 2.422 97 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 97 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 97 G C 1.657 176.572 174.900 0.025 0.000 1.146 97 G CA 0.950 46.066 45.100 0.028 0.000 0.769 97 G HN 0.540 nan 8.290 nan 0.000 0.547 98 Q N 0.657 120.465 119.800 0.012 0.000 2.119 98 Q HA 0.001 4.341 4.340 0.001 0.000 0.201 98 Q C 2.348 178.336 176.000 -0.020 0.000 0.972 98 Q CA 1.769 57.571 55.803 -0.001 0.000 0.847 98 Q CB -0.330 28.403 28.738 -0.009 0.000 0.903 98 Q HN 0.535 nan 8.270 nan 0.000 0.433 99 K N -0.783 119.604 120.400 -0.021 0.000 2.057 99 K HA -0.136 4.185 4.320 0.001 0.000 0.207 99 K C 1.866 178.458 176.600 -0.014 0.000 1.049 99 K CA 1.277 57.524 56.287 -0.066 0.000 0.931 99 K CB -0.311 32.181 32.500 -0.014 0.000 0.714 99 K HN 0.255 nan 8.250 nan 0.000 0.440 100 A N 1.275 124.149 122.820 0.089 0.000 1.902 100 A HA -0.134 4.186 4.320 0.001 0.000 0.217 100 A C 2.115 179.772 177.584 0.121 0.000 1.181 100 A CA 1.326 53.461 52.037 0.163 0.000 0.623 100 A CB -0.629 18.437 19.000 0.110 0.000 0.818 100 A HN 0.331 nan 8.150 nan 0.000 0.443 101 L N -0.454 120.804 121.223 0.058 0.000 2.083 101 L HA -0.204 4.137 4.340 0.001 0.000 0.209 101 L C 2.038 178.923 176.870 0.026 0.000 1.083 101 L CA 1.389 56.255 54.840 0.043 0.000 0.752 101 L CB -0.608 41.465 42.059 0.024 0.000 0.899 101 L HN 0.332 nan 8.230 nan 0.000 0.433 102 D N -0.838 119.542 120.400 -0.034 0.000 2.117 102 D HA -0.198 4.442 4.640 0.001 0.000 0.197 102 D C 2.076 178.344 176.300 -0.054 0.000 0.987 102 D CA 1.413 55.358 54.000 -0.091 0.000 0.829 102 D CB -0.180 40.494 40.800 -0.210 0.000 0.961 102 D HN 0.275 nan 8.370 nan 0.000 0.460 103 Y N 0.969 121.283 120.300 0.023 0.000 2.200 103 Y HA -0.025 4.525 4.550 0.000 0.000 0.290 103 Y C 2.448 178.366 175.900 0.030 0.000 1.137 103 Y CA 0.276 58.390 58.100 0.025 0.000 1.163 103 Y CB -0.523 37.949 38.460 0.020 0.000 0.988 103 Y HN -0.029 nan 8.280 nan 0.000 0.518 104 I N -0.654 120.029 120.570 0.189 0.000 2.286 104 I HA -0.329 3.842 4.170 0.001 0.000 0.248 104 I C 2.509 178.684 176.117 0.097 0.000 1.115 104 I CA 1.138 62.510 61.300 0.120 0.000 1.392 104 I CB -0.564 37.488 38.000 0.087 0.000 1.065 104 I HN 0.172 nan 8.210 nan 0.000 0.418 105 A N 0.205 123.076 122.820 0.085 0.000 1.933 105 A HA -0.245 4.076 4.320 0.001 0.000 0.218 105 A C 2.258 179.897 177.584 0.092 0.000 1.175 105 A CA 1.480 53.564 52.037 0.078 0.000 0.628 105 A CB -0.513 18.517 19.000 0.051 0.000 0.814 105 A HN 0.461 nan 8.150 nan 0.000 0.444 106 Q N -0.641 119.217 119.800 0.097 0.000 2.119 106 Q HA -0.053 4.288 4.340 0.001 0.000 0.201 106 Q C 1.995 178.046 176.000 0.085 0.000 0.972 106 Q CA 1.391 57.252 55.803 0.095 0.000 0.847 106 Q CB -0.261 28.549 28.738 0.120 0.000 0.903 106 Q HN 0.746 nan 8.270 nan 0.000 0.433 107 I N 0.944 121.574 120.570 0.100 0.000 2.315 107 I HA -0.248 3.923 4.170 0.001 0.000 0.248 107 I C 2.290 178.484 176.117 0.127 0.000 1.117 107 I CA 1.012 62.373 61.300 0.101 0.000 1.404 107 I CB -0.321 37.756 38.000 0.127 0.000 1.071 107 I HN 0.285 nan 8.210 nan 0.000 0.419 108 D N 1.484 121.950 120.400 0.111 0.000 2.117 108 D HA -0.255 4.386 4.640 0.001 0.000 0.197 108 D C 2.124 178.581 176.300 0.261 0.000 0.987 108 D CA 1.350 55.434 54.000 0.140 0.000 0.829 108 D CB 0.131 41.031 40.800 0.166 0.000 0.961 108 D HN 0.260 nan 8.370 nan 0.000 0.460 109 K N 0.351 120.871 120.400 0.201 0.000 2.026 109 K HA -0.126 4.195 4.320 0.001 0.000 0.208 109 K C 2.498 179.173 176.600 0.127 0.000 1.048 109 K CA 0.989 57.391 56.287 0.193 0.000 0.929 109 K CB -0.102 32.471 32.500 0.121 0.000 0.713 109 K HN 0.175 nan 8.250 nan 0.000 0.439 110 I N 0.458 121.032 120.570 0.007 0.000 2.252 110 I HA -0.245 3.926 4.170 0.001 0.000 0.245 110 I C 2.208 178.256 176.117 -0.114 0.000 1.102 110 I CA 0.933 62.096 61.300 -0.228 0.000 1.385 110 I CB -0.318 37.390 38.000 -0.487 0.000 1.064 110 I HN 0.189 nan 8.210 nan 0.000 0.414 111 F N 1.160 121.043 119.950 -0.110 0.000 2.065 111 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 111 F C 2.099 177.667 175.800 -0.387 0.000 1.112 111 F CA 1.782 59.598 58.000 -0.307 0.000 1.212 111 F CB -0.613 38.016 39.000 -0.619 0.000 0.975 111 F HN -0.007 nan 8.300 nan 0.000 0.476 112 W N 0.822 122.099 121.300 -0.037 0.000 2.402 112 W HA -0.077 4.583 4.660 -0.001 0.000 0.286 112 W C 2.429 178.872 176.519 -0.127 0.000 1.221 112 W CA 1.136 58.410 57.345 -0.117 0.000 1.257 112 W CB -0.470 29.016 29.460 0.045 0.000 1.120 112 W HN 0.079 nan 8.180 nan 0.000 0.551 113 E N -0.361 119.903 120.200 0.107 0.000 2.077 113 E HA -0.207 4.143 4.350 0.001 0.000 0.193 113 E C 2.216 178.841 176.600 0.041 0.000 0.989 113 E CA 2.032 58.490 56.400 0.097 0.000 0.800 113 E CB -0.328 29.452 29.700 0.134 0.000 0.746 113 E HN 0.290 nan 8.360 nan 0.000 0.452 114 T N -0.755 113.748 114.554 -0.084 0.000 2.995 114 T HA -0.009 4.341 4.350 0.001 0.000 0.269 114 T C 1.689 176.316 174.700 -0.123 0.000 1.091 114 T CA 0.442 62.471 62.100 -0.118 0.000 1.128 114 T CB 0.113 68.745 68.868 -0.394 0.000 0.891 114 T HN -0.104 nan 8.240 nan 0.000 0.492 115 K N 1.932 122.203 120.400 -0.213 0.000 2.062 115 K HA 0.011 4.331 4.320 0.001 0.000 0.205 115 K C 2.427 179.032 176.600 0.008 0.000 1.051 115 K CA 1.420 57.614 56.287 -0.155 0.000 0.941 115 K CB -0.207 32.149 32.500 -0.241 0.000 0.719 115 K HN 0.708 nan 8.250 nan 0.000 0.440 116 K N 0.460 120.892 120.400 0.053 0.000 2.228 116 K HA 0.128 4.448 4.320 0.001 0.000 0.202 116 K C 1.227 177.856 176.600 0.049 0.000 1.051 116 K CA 0.448 56.774 56.287 0.066 0.000 0.960 116 K CB -0.140 32.408 32.500 0.080 0.000 0.743 116 K HN -0.069 nan 8.250 nan 0.000 0.458 117 A N 0.000 122.850 122.820 0.049 0.000 2.254 117 A HA 0.000 4.320 4.320 0.001 0.000 0.244 117 A CA 0.000 52.068 52.037 0.052 0.000 0.836 117 A CB 0.000 19.044 19.000 0.073 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486