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_B 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 0.000 175.285 175.328 -0.072 0.000 0.993 1 H CA 0.000 55.834 56.048 -0.356 0.000 1.023 1 H CB 0.000 29.613 29.762 -0.248 0.000 1.292 2 C N -0.919 118.542 119.300 0.268 0.000 2.906 2 C HA 0.475 4.934 4.460 -0.001 0.000 0.274 2 C C 0.836 175.881 174.990 0.092 0.000 1.257 2 C CA 0.385 59.476 59.018 0.122 0.000 1.695 2 C CB 0.061 27.888 27.740 0.145 0.000 1.958 2 C HN 0.526 nan 8.230 nan 0.000 0.619 3 D N -0.600 119.862 120.400 0.104 0.000 3.090 3 D HA -0.158 4.481 4.640 -0.001 0.000 0.215 3 D C 0.593 176.936 176.300 0.072 0.000 1.140 3 D CA 0.908 54.968 54.000 0.100 0.000 0.937 3 D CB -1.367 39.489 40.800 0.095 0.000 1.108 3 D HN 0.513 nan 8.370 nan 0.000 0.420 4 L N 0.696 121.953 121.223 0.056 0.000 2.027 4 L HA 0.167 4.506 4.340 -0.001 0.000 0.206 4 L C -1.028 175.867 176.870 0.041 0.000 1.074 4 L CA 1.483 56.347 54.840 0.041 0.000 0.745 4 L CB -1.190 40.886 42.059 0.027 0.000 0.898 4 L HN 0.164 nan 8.230 nan 0.000 0.433 5 P HA 0.148 nan 4.420 nan 0.000 0.279 5 P C 0.322 177.630 177.300 0.013 0.000 1.252 5 P CA -0.088 63.043 63.100 0.052 0.000 0.811 5 P CB 1.372 33.130 31.700 0.097 0.000 1.035 6 C N -2.085 117.190 119.300 -0.043 0.000 2.865 6 C HA 0.538 4.997 4.460 -0.001 0.000 0.280 6 C C 1.603 176.533 174.990 -0.101 0.000 1.255 6 C CA 0.418 59.389 59.018 -0.079 0.000 1.705 6 C CB -1.063 26.605 27.740 -0.120 0.000 2.080 6 C HN 0.803 nan 8.230 nan 0.000 0.591 7 G N 0.881 109.621 108.800 -0.100 0.000 2.162 7 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.260 7 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.260 7 G C -0.108 174.738 174.900 -0.089 0.000 0.976 7 G CA 0.369 45.470 45.100 0.003 0.000 0.655 7 G HN 0.902 nan 8.290 nan 0.000 0.533 8 V N 0.825 120.505 119.914 -0.388 0.000 2.347 8 V HA 0.728 4.848 4.120 -0.001 0.000 0.280 8 V C -0.338 175.342 176.094 -0.690 0.000 1.021 8 V CA -0.635 61.414 62.300 -0.418 0.000 0.847 8 V CB 0.764 32.315 31.823 -0.453 0.000 0.990 8 V HN 0.272 nan 8.190 nan 0.000 0.444 9 Y N 2.143 122.331 120.300 -0.188 0.000 2.562 9 Y HA 0.711 5.260 4.550 -0.002 0.000 0.345 9 Y C -0.358 175.319 175.900 -0.371 0.000 1.045 9 Y CA -1.049 56.897 58.100 -0.256 0.000 1.028 9 Y CB 2.387 40.676 38.460 -0.284 0.000 1.297 9 Y HN 0.542 nan 8.280 nan 0.000 0.463 10 D N 1.939 122.111 120.400 -0.379 0.000 2.614 10 D HA 0.236 4.875 4.640 -0.001 0.000 0.203 10 D C -2.586 173.392 176.300 -0.537 0.000 1.312 10 D CA -1.619 52.074 54.000 -0.511 0.000 0.889 10 D CB 2.673 43.393 40.800 -0.134 0.000 1.615 10 D HN 0.135 nan 8.370 nan 0.000 0.567 11 P HA -0.015 nan 4.420 nan 0.000 0.226 11 P C 1.075 178.255 177.300 -0.200 0.000 1.146 11 P CA 0.843 63.678 63.100 -0.442 0.000 0.773 11 P CB 0.309 31.752 31.700 -0.429 0.000 0.772 12 A N -0.167 122.570 122.820 -0.139 0.000 1.978 12 A HA -0.285 4.034 4.320 -0.001 0.000 0.220 12 A C 2.195 179.714 177.584 -0.108 0.000 1.170 12 A CA 1.542 53.543 52.037 -0.060 0.000 0.636 12 A CB -1.035 17.961 19.000 -0.007 0.000 0.810 12 A HN 0.235 nan 8.150 nan 0.000 0.448 13 Q N -0.721 118.951 119.800 -0.213 0.000 2.050 13 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 13 Q C 2.491 178.325 176.000 -0.276 0.000 0.980 13 Q CA 1.523 57.099 55.803 -0.379 0.000 0.840 13 Q CB -0.398 27.877 28.738 -0.771 0.000 0.898 13 Q HN 0.696 nan 8.270 nan 0.000 0.424 14 A N 1.272 123.997 122.820 -0.160 0.000 1.898 14 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 14 A C 2.057 179.669 177.584 0.047 0.000 1.181 14 A CA 1.499 53.572 52.037 0.061 0.000 0.620 14 A CB -0.520 18.517 19.000 0.063 0.000 0.819 14 A HN 0.242 nan 8.150 nan 0.000 0.442 15 R N -0.129 120.373 120.500 0.003 0.000 2.073 15 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 15 R C 1.926 178.241 176.300 0.026 0.000 1.134 15 R CA 1.899 58.012 56.100 0.021 0.000 0.952 15 R CB -0.448 29.861 30.300 0.015 0.000 0.850 15 R HN 0.547 nan 8.270 nan 0.000 0.433 16 I N 0.966 121.544 120.570 0.012 0.000 2.264 16 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 16 I C 2.111 178.252 176.117 0.040 0.000 1.111 16 I CA 1.155 62.468 61.300 0.021 0.000 1.382 16 I CB -0.315 37.690 38.000 0.008 0.000 1.060 16 I HN 0.234 nan 8.210 nan 0.000 0.418 17 E N 1.007 121.246 120.200 0.064 0.000 2.107 17 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 17 E C 2.362 178.999 176.600 0.061 0.000 0.982 17 E CA 1.347 57.795 56.400 0.080 0.000 0.809 17 E CB -0.282 29.499 29.700 0.135 0.000 0.756 17 E HN 0.486 nan 8.360 nan 0.000 0.459 18 A N 1.379 124.236 122.820 0.061 0.000 1.969 18 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 18 A C 1.997 179.605 177.584 0.040 0.000 1.169 18 A CA 1.343 53.410 52.037 0.051 0.000 0.635 18 A CB -0.376 18.658 19.000 0.056 0.000 0.810 18 A HN 0.201 nan 8.150 nan 0.000 0.445 19 E N -0.259 119.963 120.200 0.037 0.000 2.106 19 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 19 E C 2.193 178.811 176.600 0.031 0.000 0.984 19 E CA 1.151 57.570 56.400 0.031 0.000 0.806 19 E CB -0.113 29.604 29.700 0.027 0.000 0.750 19 E HN 0.561 nan 8.360 nan 0.000 0.458 20 S N 0.383 116.102 115.700 0.033 0.000 2.383 20 S HA -0.111 4.358 4.470 -0.001 0.000 0.227 20 S C 2.179 176.795 174.600 0.026 0.000 1.026 20 S CA 0.640 58.858 58.200 0.030 0.000 0.981 20 S CB -0.050 63.169 63.200 0.031 0.000 0.818 20 S HN 0.058 nan 8.310 nan 0.000 0.472 21 V N 1.969 121.899 119.914 0.026 0.000 2.287 21 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 21 V C 2.422 178.529 176.094 0.021 0.000 1.053 21 V CA 1.877 64.189 62.300 0.020 0.000 1.027 21 V CB -0.498 31.339 31.823 0.024 0.000 0.646 21 V HN 0.434 nan 8.190 nan 0.000 0.447 22 K N 0.003 120.418 120.400 0.025 0.000 2.057 22 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 22 K C 2.224 178.841 176.600 0.029 0.000 1.049 22 K CA 1.459 57.761 56.287 0.025 0.000 0.931 22 K CB -0.340 32.174 32.500 0.024 0.000 0.714 22 K HN 0.419 nan 8.250 nan 0.000 0.440 23 A N 1.352 124.191 122.820 0.032 0.000 1.908 23 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 23 A C 2.058 179.674 177.584 0.052 0.000 1.181 23 A CA 1.548 53.608 52.037 0.040 0.000 0.627 23 A CB -0.576 18.448 19.000 0.039 0.000 0.818 23 A HN 0.355 nan 8.150 nan 0.000 0.445 24 I N -0.717 119.878 120.570 0.041 0.000 2.315 24 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 24 I C 2.753 178.896 176.117 0.043 0.000 1.117 24 I CA 1.391 62.714 61.300 0.038 0.000 1.404 24 I CB -0.438 37.559 38.000 -0.005 0.000 1.071 24 I HN 0.439 nan 8.210 nan 0.000 0.419 25 Q N 0.586 120.405 119.800 0.031 0.000 2.124 25 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 25 Q C 2.053 178.084 176.000 0.052 0.000 0.977 25 Q CA 1.501 57.323 55.803 0.032 0.000 0.850 25 Q CB -0.119 28.633 28.738 0.023 0.000 0.901 25 Q HN 0.566 nan 8.270 nan 0.000 0.429 26 E N 0.771 121.003 120.200 0.054 0.000 2.106 26 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 26 E C 1.849 178.499 176.600 0.083 0.000 0.984 26 E CA 0.755 57.188 56.400 0.056 0.000 0.806 26 E CB 0.031 29.757 29.700 0.043 0.000 0.750 26 E HN 0.250 nan 8.360 nan 0.000 0.458 27 K N 0.323 120.797 120.400 0.123 0.000 2.148 27 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 27 K C 2.111 178.896 176.600 0.309 0.000 1.050 27 K CA 0.991 57.398 56.287 0.199 0.000 0.942 27 K CB -0.024 32.658 32.500 0.303 0.000 0.724 27 K HN 0.118 nan 8.250 nan 0.000 0.446 28 M N 0.158 119.917 119.600 0.265 0.000 2.175 28 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 28 M C 2.218 178.619 176.300 0.167 0.000 1.063 28 M CA 1.275 56.731 55.300 0.259 0.000 1.119 28 M CB -0.183 32.473 32.600 0.094 0.000 1.377 28 M HN 0.130 nan 8.290 nan 0.000 0.415 29 A N -0.036 122.848 122.820 0.107 0.000 2.172 29 A HA 0.163 4.482 4.320 -0.001 0.000 0.216 29 A C 2.009 179.627 177.584 0.055 0.000 1.154 29 A CA 1.554 53.632 52.037 0.067 0.000 0.701 29 A CB -0.544 18.484 19.000 0.047 0.000 0.789 29 A HN 0.496 nan 8.150 nan 0.000 0.465 30 A N -1.273 121.585 122.820 0.062 0.000 2.431 30 A HA 0.323 4.642 4.320 -0.001 0.000 0.239 30 A C 0.423 177.995 177.584 -0.020 0.000 1.230 30 A CA 0.086 52.133 52.037 0.016 0.000 0.928 30 A CB 0.124 19.123 19.000 -0.001 0.000 1.006 30 A HN 0.326 nan 8.150 nan 0.000 0.520 31 N N 0.969 119.676 118.700 0.013 0.000 2.581 31 N HA 0.103 4.842 4.740 -0.001 0.000 0.279 31 N C -0.982 174.593 175.510 0.109 0.000 1.124 31 N CA -0.181 52.840 53.050 -0.048 0.000 0.833 31 N CB 1.363 39.610 38.487 -0.400 0.000 1.338 31 N HN 0.214 nan 8.380 nan 0.000 0.533 32 D N 0.863 121.306 120.400 0.071 0.000 2.319 32 D HA -0.065 4.574 4.640 -0.001 0.000 0.230 32 D C -0.133 176.227 176.300 0.099 0.000 1.094 32 D CA -0.152 53.902 54.000 0.089 0.000 0.856 32 D CB -0.036 40.794 40.800 0.050 0.000 0.915 32 D HN 0.495 nan 8.370 nan 0.000 0.517 33 D N 1.029 121.503 120.400 0.123 0.000 2.458 33 D HA -0.101 4.539 4.640 -0.001 0.000 0.243 33 D C 1.362 177.758 176.300 0.161 0.000 1.146 33 D CA -0.431 53.651 54.000 0.136 0.000 0.877 33 D CB 1.237 42.120 40.800 0.138 0.000 1.176 33 D HN -0.005 nan 8.370 nan 0.000 0.461 34 L N 5.574 126.858 121.223 0.101 0.000 1.990 34 L HA -0.241 4.098 4.340 -0.001 0.000 0.213 34 L C 1.876 178.714 176.870 -0.053 0.000 1.072 34 L CA 2.076 56.912 54.840 -0.006 0.000 0.755 34 L CB -0.971 41.030 42.059 -0.097 0.000 0.889 34 L HN 0.587 nan 8.230 nan 0.000 0.432 35 H N -2.166 116.949 119.070 0.074 0.000 2.423 35 H HA -0.142 4.413 4.556 -0.001 0.000 0.297 35 H C 1.730 177.110 175.328 0.087 0.000 1.075 35 H CA 1.960 58.047 56.048 0.065 0.000 1.342 35 H CB -0.371 29.428 29.762 0.063 0.000 1.395 35 H HN 0.447 nan 8.280 nan 0.000 0.530 36 F N 1.511 121.523 119.950 0.104 0.000 2.146 36 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 36 F C 2.104 177.921 175.800 0.028 0.000 1.096 36 F CA 1.109 59.143 58.000 0.058 0.000 1.275 36 F CB -0.048 38.978 39.000 0.044 0.000 1.008 36 F HN 0.026 nan 8.300 nan 0.000 0.480 37 Q N 0.632 120.437 119.800 0.009 0.000 2.135 37 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 37 Q C 2.494 178.404 176.000 -0.151 0.000 0.981 37 Q CA 2.035 57.782 55.803 -0.094 0.000 0.856 37 Q CB -0.572 28.168 28.738 0.003 0.000 0.902 37 Q HN 0.530 nan 8.270 nan 0.000 0.425 38 I N 0.243 120.747 120.570 -0.111 0.000 2.163 38 I HA -0.286 3.883 4.170 -0.001 0.000 0.240 38 I C 2.535 178.581 176.117 -0.118 0.000 1.081 38 I CA 1.148 62.386 61.300 -0.102 0.000 1.353 38 I CB -0.281 37.666 38.000 -0.089 0.000 1.054 38 I HN 0.148 nan 8.210 nan 0.000 0.407 39 R N 0.855 121.278 120.500 -0.129 0.000 2.091 39 R HA -0.151 4.189 4.340 -0.001 0.000 0.238 39 R C 2.459 178.626 176.300 -0.222 0.000 1.136 39 R CA 1.556 57.573 56.100 -0.138 0.000 0.959 39 R CB -0.571 29.669 30.300 -0.099 0.000 0.856 39 R HN 0.384 nan 8.270 nan 0.000 0.437 40 A N 0.560 123.135 122.820 -0.408 0.000 1.902 40 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 40 A C 2.202 179.659 177.584 -0.211 0.000 1.181 40 A CA 1.978 53.770 52.037 -0.409 0.000 0.623 40 A CB -0.806 17.799 19.000 -0.659 0.000 0.818 40 A HN 0.289 nan 8.150 nan 0.000 0.443 41 T N -0.359 114.091 114.554 -0.172 0.000 2.708 41 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 41 T C 1.897 176.549 174.700 -0.080 0.000 1.037 41 T CA 1.569 63.607 62.100 -0.103 0.000 1.146 41 T CB -0.474 68.344 68.868 -0.084 0.000 0.865 41 T HN 0.151 nan 8.240 nan 0.000 0.435 42 V N 1.454 121.319 119.914 -0.081 0.000 2.287 42 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 42 V C 2.392 178.454 176.094 -0.053 0.000 1.053 42 V CA 1.566 63.830 62.300 -0.059 0.000 1.027 42 V CB -0.587 31.205 31.823 -0.052 0.000 0.646 42 V HN 0.488 nan 8.190 nan 0.000 0.447 43 I N -0.223 120.308 120.570 -0.065 0.000 2.353 43 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 43 I C 2.537 178.630 176.117 -0.041 0.000 1.119 43 I CA 1.629 62.899 61.300 -0.050 0.000 1.417 43 I CB -0.411 37.556 38.000 -0.056 0.000 1.078 43 I HN 0.292 nan 8.210 nan 0.000 0.421 44 K N 1.313 121.682 120.400 -0.051 0.000 2.097 44 K HA -0.262 4.057 4.320 -0.001 0.000 0.206 44 K C 2.029 178.615 176.600 -0.023 0.000 1.049 44 K CA 1.692 57.958 56.287 -0.034 0.000 0.933 44 K CB 0.022 32.498 32.500 -0.040 0.000 0.717 44 K HN 0.080 nan 8.250 nan 0.000 0.442 45 E N 0.798 120.980 120.200 -0.030 0.000 2.077 45 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 45 E C 1.971 178.558 176.600 -0.021 0.000 0.989 45 E CA 1.741 58.126 56.400 -0.025 0.000 0.800 45 E CB 0.063 29.745 29.700 -0.029 0.000 0.746 45 E HN 0.417 nan 8.360 nan 0.000 0.452 46 Q N -0.548 119.237 119.800 -0.024 0.000 2.046 46 Q HA -0.112 4.227 4.340 -0.001 0.000 0.200 46 Q C 2.170 178.161 176.000 -0.014 0.000 0.975 46 Q CA 1.191 56.980 55.803 -0.023 0.000 0.836 46 Q CB -0.079 28.645 28.738 -0.023 0.000 0.896 46 Q HN 0.093 nan 8.270 nan 0.000 0.428 47 R N 0.652 121.149 120.500 -0.004 0.000 2.092 47 R HA -0.009 4.330 4.340 -0.001 0.000 0.231 47 R C 2.106 178.418 176.300 0.020 0.000 1.119 47 R CA 1.321 57.429 56.100 0.014 0.000 0.970 47 R CB -1.191 29.120 30.300 0.019 0.000 0.864 47 R HN 0.288 nan 8.270 nan 0.000 0.440 48 A N 1.284 124.111 122.820 0.011 0.000 1.933 48 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 48 A C 2.183 179.773 177.584 0.010 0.000 1.175 48 A CA 1.688 53.735 52.037 0.015 0.000 0.628 48 A CB -0.317 18.687 19.000 0.008 0.000 0.814 48 A HN 0.316 nan 8.150 nan 0.000 0.444 49 E N 0.301 120.498 120.200 -0.004 0.000 2.072 49 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 49 E C 1.797 178.385 176.600 -0.019 0.000 0.985 49 E CA 1.219 57.611 56.400 -0.013 0.000 0.801 49 E CB -0.426 29.256 29.700 -0.029 0.000 0.750 49 E HN 0.589 nan 8.360 nan 0.000 0.452 50 L N -0.055 121.148 121.223 -0.033 0.000 2.046 50 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 50 L C 2.545 179.368 176.870 -0.078 0.000 1.077 50 L CA 1.132 55.918 54.840 -0.091 0.000 0.747 50 L CB -0.628 41.406 42.059 -0.041 0.000 0.896 50 L HN 0.239 nan 8.230 nan 0.000 0.432 51 A N 0.184 123.035 122.820 0.051 0.000 1.908 51 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 51 A C 2.324 179.954 177.584 0.077 0.000 1.181 51 A CA 1.765 53.873 52.037 0.120 0.000 0.627 51 A CB -0.356 18.700 19.000 0.093 0.000 0.818 51 A HN 0.330 nan 8.150 nan 0.000 0.445 52 K N -1.494 118.929 120.400 0.040 0.000 2.057 52 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 52 K C 2.106 178.729 176.600 0.039 0.000 1.049 52 K CA 1.628 57.934 56.287 0.031 0.000 0.931 52 K CB -0.356 32.154 32.500 0.016 0.000 0.714 52 K HN 0.732 nan 8.250 nan 0.000 0.440 53 H N 0.818 119.838 119.070 -0.083 0.000 2.319 53 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 53 H C 1.983 177.283 175.328 -0.047 0.000 1.092 53 H CA 1.849 57.835 56.048 -0.104 0.000 1.302 53 H CB -0.052 29.577 29.762 -0.221 0.000 1.373 53 H HN 0.257 nan 8.280 nan 0.000 0.497 54 H N 0.029 119.043 119.070 -0.094 0.000 2.353 54 H HA -0.101 4.454 4.556 -0.001 0.000 0.300 54 H C 2.621 177.902 175.328 -0.078 0.000 1.090 54 H CA 1.530 57.499 56.048 -0.131 0.000 1.327 54 H CB -0.367 29.374 29.762 -0.034 0.000 1.383 54 H HN 0.369 nan 8.280 nan 0.000 0.508 55 L N 0.396 121.679 121.223 0.101 0.000 2.093 55 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 55 L C 2.137 179.096 176.870 0.147 0.000 1.085 55 L CA 1.027 55.929 54.840 0.103 0.000 0.755 55 L CB -0.283 41.822 42.059 0.076 0.000 0.904 55 L HN 0.113 nan 8.230 nan 0.000 0.435 56 D N -0.191 120.264 120.400 0.092 0.000 2.117 56 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 56 D C 2.320 178.768 176.300 0.246 0.000 0.987 56 D CA 1.052 55.159 54.000 0.179 0.000 0.829 56 D CB -0.170 40.694 40.800 0.108 0.000 0.961 56 D HN 0.082 nan 8.370 nan 0.000 0.460 57 V N 0.960 120.911 119.914 0.062 0.000 2.343 57 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 57 V C 2.624 178.830 176.094 0.186 0.000 1.051 57 V CA 1.059 63.415 62.300 0.093 0.000 1.036 57 V CB -0.407 31.409 31.823 -0.012 0.000 0.654 57 V HN 0.209 nan 8.190 nan 0.000 0.451 58 L N -1.552 119.767 121.223 0.159 0.000 2.046 58 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 58 L C 2.326 179.361 176.870 0.275 0.000 1.077 58 L CA 2.282 57.163 54.840 0.067 0.000 0.747 58 L CB -0.564 41.503 42.059 0.013 0.000 0.896 58 L HN 0.550 nan 8.230 nan 0.000 0.432 59 W N 0.992 122.468 121.300 0.293 0.000 2.381 59 W HA -0.230 4.429 4.660 -0.002 0.000 0.301 59 W C 2.907 179.662 176.519 0.393 0.000 1.205 59 W CA 1.880 59.496 57.345 0.452 0.000 1.285 59 W CB -0.179 29.471 29.460 0.315 0.000 1.133 59 W HN 0.224 nan 8.180 nan 0.000 0.521 60 S N -1.074 114.764 115.700 0.230 0.000 2.406 60 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 60 S C 1.247 175.845 174.600 -0.004 0.000 1.030 60 S CA 1.388 59.561 58.200 -0.044 0.000 0.958 60 S CB -0.339 62.958 63.200 0.162 0.000 0.811 60 S HN 0.182 nan 8.310 nan 0.000 0.489 61 D N -0.235 120.213 120.400 0.080 0.000 2.566 61 D HA 0.170 4.810 4.640 -0.001 0.000 0.253 61 D C 1.587 177.858 176.300 -0.048 0.000 0.992 61 D CA 0.669 54.725 54.000 0.094 0.000 0.940 61 D CB -0.673 40.288 40.800 0.270 0.000 1.095 61 D HN 0.398 nan 8.370 nan 0.000 0.480 62 Y N 1.126 121.165 120.300 -0.435 0.000 2.092 62 Y HA 0.021 4.570 4.550 -0.002 0.000 0.282 62 Y C 0.219 175.839 175.900 -0.466 0.000 1.126 62 Y CA 0.681 58.261 58.100 -0.867 0.000 1.111 62 Y CB -0.443 37.153 38.460 -1.441 0.000 0.987 62 Y HN -0.256 nan 8.280 nan 0.000 0.489 63 F N 3.261 122.988 119.950 -0.372 0.000 2.578 63 F HA 0.142 4.668 4.527 -0.002 0.000 0.381 63 F C 0.451 176.037 175.800 -0.357 0.000 1.069 63 F CA -0.078 57.660 58.000 -0.437 0.000 1.231 63 F CB 0.112 38.779 39.000 -0.555 0.000 1.086 63 F HN -0.039 nan 8.300 nan 0.000 0.564 64 K N 5.010 125.337 120.400 -0.123 0.000 2.211 64 K HA 0.369 4.688 4.320 -0.001 0.000 0.237 64 K C -1.768 174.718 176.600 -0.190 0.000 1.002 64 K CA -2.010 54.137 56.287 -0.233 0.000 0.885 64 K CB 0.604 32.861 32.500 -0.405 0.000 1.136 64 K HN 0.077 nan 8.250 nan 0.000 0.448 65 P HA -0.148 nan 4.420 nan 0.000 0.216 65 P C -1.520 175.781 177.300 0.001 0.000 1.157 65 P CA 1.914 65.082 63.100 0.112 0.000 0.880 65 P CB -0.605 31.119 31.700 0.041 0.000 0.791 66 P HA -0.184 nan 4.420 nan 0.000 0.216 66 P C 1.176 178.414 177.300 -0.105 0.000 1.150 66 P CA 1.577 64.580 63.100 -0.161 0.000 0.843 66 P CB -0.537 31.007 31.700 -0.260 0.000 0.787 67 H N -2.617 116.372 119.070 -0.135 0.000 2.353 67 H HA -0.080 4.475 4.556 -0.002 0.000 0.300 67 H C 1.583 176.805 175.328 -0.177 0.000 1.090 67 H CA 0.783 56.737 56.048 -0.157 0.000 1.327 67 H CB -0.573 29.006 29.762 -0.306 0.000 1.383 67 H HN 0.101 nan 8.280 nan 0.000 0.508 68 F N 1.102 121.081 119.950 0.049 0.000 2.293 68 F HA -0.072 4.454 4.527 -0.001 0.000 0.300 68 F C 2.141 177.946 175.800 0.009 0.000 1.086 68 F CA 0.940 58.904 58.000 -0.060 0.000 1.375 68 F CB -0.188 38.723 39.000 -0.148 0.000 1.045 68 F HN 0.195 nan 8.300 nan 0.000 0.516 69 E N -0.582 119.715 120.200 0.161 0.000 2.112 69 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 69 E C 2.237 178.841 176.600 0.006 0.000 0.979 69 E CA 1.237 57.686 56.400 0.081 0.000 0.814 69 E CB -0.187 29.540 29.700 0.044 0.000 0.762 69 E HN 0.193 nan 8.360 nan 0.000 0.460 70 S N -0.071 115.605 115.700 -0.040 0.000 2.428 70 S HA -0.045 4.424 4.470 -0.001 0.000 0.230 70 S C 0.034 174.372 174.600 -0.436 0.000 1.014 70 S CA 0.754 58.809 58.200 -0.241 0.000 0.957 70 S CB 0.051 63.080 63.200 -0.285 0.000 0.784 70 S HN 0.222 nan 8.310 nan 0.000 0.499 71 Y N 0.402 120.696 120.300 -0.009 0.000 2.837 71 Y HA 0.367 4.916 4.550 -0.001 0.000 0.356 71 Y C -2.306 173.607 175.900 0.022 0.000 1.035 71 Y CA -2.402 55.686 58.100 -0.020 0.000 1.165 71 Y CB 0.788 39.191 38.460 -0.094 0.000 1.147 71 Y HN 0.078 nan 8.280 nan 0.000 0.628 72 P HA -0.220 nan 4.420 nan 0.000 0.220 72 P C 1.258 178.646 177.300 0.148 0.000 1.144 72 P CA 1.504 64.684 63.100 0.133 0.000 0.800 72 P CB 0.409 32.158 31.700 0.082 0.000 0.772 73 E N -0.695 119.590 120.200 0.141 0.000 2.474 73 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 73 E C 1.629 178.294 176.600 0.108 0.000 1.039 73 E CA 0.068 56.539 56.400 0.119 0.000 0.881 73 E CB -0.877 28.885 29.700 0.104 0.000 0.970 73 E HN 0.155 nan 8.360 nan 0.000 0.486 74 L N 1.890 123.180 121.223 0.111 0.000 2.017 74 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 74 L C 2.294 179.238 176.870 0.124 0.000 1.073 74 L CA 1.886 56.743 54.840 0.029 0.000 0.745 74 L CB -0.860 41.133 42.059 -0.110 0.000 0.894 74 L HN 0.158 nan 8.230 nan 0.000 0.432 75 H N -0.844 118.373 119.070 0.246 0.000 2.289 75 H HA -0.152 4.403 4.556 -0.001 0.000 0.296 75 H C 2.096 177.427 175.328 0.005 0.000 1.091 75 H CA 2.180 58.333 56.048 0.174 0.000 1.274 75 H CB -0.727 29.075 29.762 0.067 0.000 1.364 75 H HN 0.356 nan 8.280 nan 0.000 0.490 76 T N 1.824 116.455 114.554 0.129 0.000 2.788 76 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 76 T C 2.222 176.877 174.700 -0.074 0.000 1.044 76 T CA 0.998 63.100 62.100 0.004 0.000 1.139 76 T CB -0.444 68.435 68.868 0.018 0.000 0.867 76 T HN 0.075 nan 8.240 nan 0.000 0.454 77 L N 1.458 122.658 121.223 -0.038 0.000 1.994 77 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 77 L C 2.423 179.192 176.870 -0.168 0.000 1.071 77 L CA 1.675 56.458 54.840 -0.095 0.000 0.745 77 L CB -0.848 41.207 42.059 -0.007 0.000 0.892 77 L HN 0.084 nan 8.230 nan 0.000 0.431 78 V N 0.338 120.205 119.914 -0.078 0.000 2.407 78 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 78 V C 2.532 178.500 176.094 -0.210 0.000 1.055 78 V CA 1.973 64.222 62.300 -0.085 0.000 1.049 78 V CB -1.076 30.766 31.823 0.032 0.000 0.662 78 V HN 0.630 nan 8.190 nan 0.000 0.455 79 N N 0.321 118.868 118.700 -0.255 0.000 2.120 79 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 79 N C 1.852 177.204 175.510 -0.263 0.000 1.024 79 N CA 1.724 54.603 53.050 -0.284 0.000 0.852 79 N CB 0.040 38.374 38.487 -0.255 0.000 1.003 79 N HN 0.625 nan 8.380 nan 0.000 0.424 80 E N 0.276 120.275 120.200 -0.335 0.000 2.150 80 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 80 E C 1.984 178.247 176.600 -0.561 0.000 0.985 80 E CA 0.773 56.894 56.400 -0.465 0.000 0.814 80 E CB -0.059 29.232 29.700 -0.683 0.000 0.752 80 E HN 0.410 nan 8.360 nan 0.000 0.466 81 A N 1.445 123.950 122.820 -0.526 0.000 1.877 81 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 81 A C 2.589 180.122 177.584 -0.086 0.000 1.186 81 A CA 1.719 53.611 52.037 -0.241 0.000 0.620 81 A CB -0.897 18.047 19.000 -0.094 0.000 0.822 81 A HN 0.226 nan 8.150 nan 0.000 0.443 82 V N -2.092 117.755 119.914 -0.112 0.000 2.515 82 V HA -0.176 3.943 4.120 -0.001 0.000 0.250 82 V C 1.999 178.056 176.094 -0.062 0.000 1.058 82 V CA 2.257 64.515 62.300 -0.071 0.000 1.064 82 V CB -0.902 30.862 31.823 -0.099 0.000 0.675 82 V HN 0.473 nan 8.190 nan 0.000 0.461 83 K N 1.006 121.351 120.400 -0.092 0.000 2.148 83 K HA 0.086 4.405 4.320 -0.001 0.000 0.204 83 K C 2.387 178.978 176.600 -0.014 0.000 1.050 83 K CA 1.357 57.607 56.287 -0.062 0.000 0.942 83 K CB -0.432 32.019 32.500 -0.081 0.000 0.724 83 K HN 0.592 nan 8.250 nan 0.000 0.446 84 A N 1.109 123.936 122.820 0.012 0.000 1.969 84 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 84 A C 2.021 179.641 177.584 0.060 0.000 1.169 84 A CA 1.091 53.181 52.037 0.089 0.000 0.635 84 A CB -0.439 18.699 19.000 0.230 0.000 0.810 84 A HN 0.151 nan 8.150 nan 0.000 0.445 85 L N -0.666 120.580 121.223 0.040 0.000 2.093 85 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 85 L C 2.783 179.662 176.870 0.015 0.000 1.085 85 L CA 1.243 56.101 54.840 0.031 0.000 0.755 85 L CB -0.305 41.770 42.059 0.027 0.000 0.904 85 L HN 0.300 nan 8.230 nan 0.000 0.435 86 S N -0.120 115.582 115.700 0.003 0.000 2.382 86 S HA -0.149 4.320 4.470 -0.001 0.000 0.228 86 S C 2.165 176.766 174.600 0.002 0.000 1.027 86 S CA 1.192 59.390 58.200 -0.004 0.000 0.991 86 S CB -0.207 62.984 63.200 -0.015 0.000 0.823 86 S HN 0.500 nan 8.310 nan 0.000 0.469 87 A N 1.287 124.113 122.820 0.010 0.000 1.969 87 A HA 0.209 4.528 4.320 -0.001 0.000 0.218 87 A C 2.287 179.880 177.584 0.014 0.000 1.169 87 A CA 1.485 53.530 52.037 0.014 0.000 0.635 87 A CB -0.843 18.172 19.000 0.025 0.000 0.810 87 A HN 0.498 nan 8.150 nan 0.000 0.445 88 A N -0.118 122.713 122.820 0.019 0.000 1.969 88 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 88 A C 2.070 179.658 177.584 0.006 0.000 1.169 88 A CA 1.650 53.697 52.037 0.017 0.000 0.635 88 A CB -0.354 18.661 19.000 0.024 0.000 0.810 88 A HN 0.531 nan 8.150 nan 0.000 0.445 89 K N -0.291 120.111 120.400 0.003 0.000 2.057 89 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 89 K C 1.810 178.404 176.600 -0.009 0.000 1.049 89 K CA 1.229 57.513 56.287 -0.006 0.000 0.931 89 K CB -0.258 32.237 32.500 -0.008 0.000 0.714 89 K HN 0.410 nan 8.250 nan 0.000 0.440 90 A N 0.694 123.511 122.820 -0.006 0.000 2.276 90 A HA 0.058 4.377 4.320 -0.001 0.000 0.212 90 A C 0.495 178.076 177.584 -0.004 0.000 1.230 90 A CA 0.125 52.158 52.037 -0.007 0.000 0.844 90 A CB 0.061 19.058 19.000 -0.005 0.000 0.860 90 A HN 0.132 nan 8.150 nan 0.000 0.486 91 S N -1.721 113.978 115.700 -0.002 0.000 2.569 91 S HA 0.467 4.936 4.470 -0.001 0.000 0.280 91 S C 0.741 175.341 174.600 0.001 0.000 1.111 91 S CA 0.307 58.508 58.200 0.001 0.000 0.887 91 S CB 1.505 64.709 63.200 0.006 0.000 1.095 91 S HN 0.532 nan 8.310 nan 0.000 0.476 92 T N -0.737 113.819 114.554 0.004 0.000 3.054 92 T HA 0.248 4.597 4.350 -0.001 0.000 0.255 92 T C 0.052 174.761 174.700 0.015 0.000 1.035 92 T CA -0.165 61.940 62.100 0.008 0.000 0.941 92 T CB -0.142 68.732 68.868 0.010 0.000 1.026 92 T HN 0.473 nan 8.240 nan 0.000 0.533 93 D N 2.849 123.256 120.400 0.012 0.000 2.339 93 D HA 0.235 4.875 4.640 -0.001 0.000 0.256 93 D C -1.719 174.589 176.300 0.014 0.000 1.214 93 D CA -2.368 51.640 54.000 0.013 0.000 0.877 93 D CB 1.883 42.689 40.800 0.011 0.000 1.111 93 D HN 0.010 nan 8.370 nan 0.000 0.478 94 P HA -0.123 nan 4.420 nan 0.000 0.220 94 P C 0.899 178.206 177.300 0.012 0.000 1.144 94 P CA 1.142 64.252 63.100 0.016 0.000 0.800 94 P CB 0.239 31.949 31.700 0.018 0.000 0.772 95 A N -0.354 122.471 122.820 0.008 0.000 1.972 95 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 95 A C 2.241 179.827 177.584 0.004 0.000 1.169 95 A CA 2.394 54.432 52.037 0.002 0.000 0.635 95 A CB -1.896 17.104 19.000 0.001 0.000 0.810 95 A HN 0.348 nan 8.150 nan 0.000 0.446 96 T N -2.982 111.579 114.554 0.011 0.000 2.857 96 T HA 0.051 4.400 4.350 -0.001 0.000 0.266 96 T C 1.891 176.605 174.700 0.024 0.000 1.048 96 T CA 1.507 63.618 62.100 0.019 0.000 1.139 96 T CB -0.789 68.091 68.868 0.020 0.000 0.874 96 T HN 0.372 nan 8.240 nan 0.000 0.455 97 G N 0.805 109.617 108.800 0.021 0.000 2.408 97 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 97 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 97 G C 1.646 176.559 174.900 0.022 0.000 1.150 97 G CA 0.853 45.968 45.100 0.025 0.000 0.776 97 G HN 0.534 nan 8.290 nan 0.000 0.542 98 Q N 0.697 120.503 119.800 0.010 0.000 2.119 98 Q HA 0.009 4.348 4.340 -0.001 0.000 0.201 98 Q C 2.340 178.327 176.000 -0.021 0.000 0.972 98 Q CA 1.712 57.514 55.803 -0.003 0.000 0.847 98 Q CB -0.323 28.409 28.738 -0.010 0.000 0.903 98 Q HN 0.526 nan 8.270 nan 0.000 0.433 99 K N -0.772 119.613 120.400 -0.024 0.000 2.057 99 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 99 K C 1.853 178.445 176.600 -0.015 0.000 1.049 99 K CA 1.276 57.521 56.287 -0.069 0.000 0.931 99 K CB -0.298 32.187 32.500 -0.026 0.000 0.714 99 K HN 0.255 nan 8.250 nan 0.000 0.440 100 A N 1.266 124.132 122.820 0.077 0.000 1.902 100 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 100 A C 2.117 179.772 177.584 0.118 0.000 1.181 100 A CA 1.308 53.434 52.037 0.148 0.000 0.623 100 A CB -0.620 18.440 19.000 0.100 0.000 0.818 100 A HN 0.327 nan 8.150 nan 0.000 0.443 101 L N -0.427 120.831 121.223 0.058 0.000 2.083 101 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 101 L C 2.051 178.942 176.870 0.034 0.000 1.083 101 L CA 1.380 56.248 54.840 0.046 0.000 0.752 101 L CB -0.604 41.471 42.059 0.027 0.000 0.899 101 L HN 0.336 nan 8.230 nan 0.000 0.433 102 D N -0.823 119.563 120.400 -0.022 0.000 2.117 102 D HA -0.203 4.436 4.640 -0.001 0.000 0.197 102 D C 2.084 178.370 176.300 -0.022 0.000 0.987 102 D CA 1.415 55.373 54.000 -0.069 0.000 0.829 102 D CB -0.195 40.497 40.800 -0.181 0.000 0.961 102 D HN 0.267 nan 8.370 nan 0.000 0.460 103 Y N 1.040 121.353 120.300 0.023 0.000 2.181 103 Y HA -0.047 4.502 4.550 -0.001 0.000 0.288 103 Y C 2.465 178.382 175.900 0.029 0.000 1.146 103 Y CA 0.272 58.386 58.100 0.023 0.000 1.164 103 Y CB -0.548 37.923 38.460 0.018 0.000 0.982 103 Y HN -0.022 nan 8.280 nan 0.000 0.515 104 I N -0.736 119.951 120.570 0.195 0.000 2.361 104 I HA -0.320 3.850 4.170 -0.001 0.000 0.251 104 I C 2.488 178.666 176.117 0.101 0.000 1.133 104 I CA 1.129 62.502 61.300 0.121 0.000 1.413 104 I CB -0.550 37.503 38.000 0.088 0.000 1.073 104 I HN 0.162 nan 8.210 nan 0.000 0.424 105 A N 0.134 123.009 122.820 0.092 0.000 1.930 105 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 105 A C 2.248 179.891 177.584 0.099 0.000 1.175 105 A CA 1.390 53.478 52.037 0.085 0.000 0.627 105 A CB -0.461 18.574 19.000 0.058 0.000 0.815 105 A HN 0.462 nan 8.150 nan 0.000 0.443 106 Q N -0.697 119.166 119.800 0.105 0.000 2.123 106 Q HA -0.021 4.318 4.340 -0.001 0.000 0.199 106 Q C 1.943 177.997 176.000 0.090 0.000 0.966 106 Q CA 1.280 57.144 55.803 0.103 0.000 0.845 106 Q CB -0.220 28.597 28.738 0.132 0.000 0.907 106 Q HN 0.747 nan 8.270 nan 0.000 0.439 107 I N 0.535 121.167 120.570 0.103 0.000 2.353 107 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 107 I C 1.923 178.116 176.117 0.126 0.000 1.119 107 I CA 1.121 62.481 61.300 0.100 0.000 1.417 107 I CB -0.155 37.916 38.000 0.119 0.000 1.078 107 I HN 0.185 nan 8.210 nan 0.000 0.421 108 D N 1.202 121.672 120.400 0.117 0.000 2.123 108 D HA -0.265 4.374 4.640 -0.001 0.000 0.196 108 D C 2.211 178.682 176.300 0.285 0.000 0.992 108 D CA 1.468 55.565 54.000 0.163 0.000 0.833 108 D CB 0.031 40.945 40.800 0.190 0.000 0.954 108 D HN 0.105 nan 8.370 nan 0.000 0.455 109 K N 0.030 120.558 120.400 0.213 0.000 2.032 109 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 109 K C 2.225 178.909 176.600 0.139 0.000 1.048 109 K CA 1.381 57.787 56.287 0.198 0.000 0.927 109 K CB -0.223 32.352 32.500 0.125 0.000 0.712 109 K HN 0.242 nan 8.250 nan 0.000 0.441 110 I N 0.521 121.104 120.570 0.022 0.000 2.226 110 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 110 I C 2.266 178.338 176.117 -0.076 0.000 1.100 110 I CA 0.988 62.167 61.300 -0.203 0.000 1.374 110 I CB -0.339 37.379 38.000 -0.470 0.000 1.057 110 I HN 0.197 nan 8.210 nan 0.000 0.413 111 F N 1.160 121.060 119.950 -0.083 0.000 2.043 111 F HA -0.271 4.255 4.527 -0.001 0.000 0.297 111 F C 2.109 177.711 175.800 -0.329 0.000 1.121 111 F CA 1.753 59.602 58.000 -0.251 0.000 1.199 111 F CB -0.664 38.003 39.000 -0.554 0.000 0.968 111 F HN -0.011 nan 8.300 nan 0.000 0.478 112 W N 0.941 122.231 121.300 -0.017 0.000 2.392 112 W HA -0.093 4.566 4.660 -0.001 0.000 0.279 112 W C 2.380 178.829 176.519 -0.117 0.000 1.225 112 W CA 1.156 58.432 57.345 -0.116 0.000 1.233 112 W CB -0.417 29.071 29.460 0.047 0.000 1.122 112 W HN 0.111 nan 8.180 nan 0.000 0.561 113 E N -0.451 119.823 120.200 0.123 0.000 2.106 113 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 113 E C 2.215 178.853 176.600 0.063 0.000 0.984 113 E CA 1.925 58.394 56.400 0.115 0.000 0.806 113 E CB -0.467 29.328 29.700 0.157 0.000 0.750 113 E HN 0.304 nan 8.360 nan 0.000 0.458 114 T N -0.448 114.081 114.554 -0.042 0.000 2.995 114 T HA -0.025 4.324 4.350 -0.001 0.000 0.269 114 T C 1.714 176.358 174.700 -0.093 0.000 1.091 114 T CA 0.510 62.569 62.100 -0.067 0.000 1.128 114 T CB 0.085 68.776 68.868 -0.295 0.000 0.891 114 T HN -0.101 nan 8.240 nan 0.000 0.492 115 K N 1.461 121.741 120.400 -0.201 0.000 2.103 115 K HA 0.105 4.424 4.320 -0.001 0.000 0.204 115 K C 2.263 178.868 176.600 0.009 0.000 1.052 115 K CA 0.910 57.104 56.287 -0.155 0.000 0.945 115 K CB -0.103 32.239 32.500 -0.263 0.000 0.722 115 K HN 0.462 nan 8.250 nan 0.000 0.443 116 K N 0.705 121.137 120.400 0.052 0.000 2.228 116 K HA 0.072 4.391 4.320 -0.001 0.000 0.202 116 K C 1.258 177.889 176.600 0.051 0.000 1.051 116 K CA 0.243 56.569 56.287 0.066 0.000 0.960 116 K CB 0.018 32.565 32.500 0.079 0.000 0.743 116 K HN 0.037 nan 8.250 nan 0.000 0.458 117 A N 0.000 122.853 122.820 0.054 0.000 2.254 117 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 117 A CA 0.000 52.070 52.037 0.055 0.000 0.836 117 A CB 0.000 19.047 19.000 0.078 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486