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 1q0g_1_A 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 0.000 175.279 175.328 -0.081 0.000 0.993 1 H CA 0.000 55.810 56.048 -0.397 0.000 1.023 1 H CB 0.000 29.617 29.762 -0.242 0.000 1.292 2 C N -0.052 118.996 119.300 -0.420 0.000 2.791 2 C HA 0.323 4.782 4.460 -0.003 0.000 0.270 2 C C 0.927 175.875 174.990 -0.070 0.000 1.257 2 C CA 0.461 59.350 59.018 -0.215 0.000 1.699 2 C CB -0.229 27.333 27.740 -0.297 0.000 1.904 2 C HN 0.549 nan 8.230 nan 0.000 0.603 3 D N -0.809 119.570 120.400 -0.036 0.000 3.090 3 D HA -0.163 4.476 4.640 -0.003 0.000 0.215 3 D C 0.626 176.928 176.300 0.003 0.000 1.140 3 D CA 0.915 54.931 54.000 0.027 0.000 0.937 3 D CB -1.369 39.464 40.800 0.053 0.000 1.108 3 D HN 0.509 nan 8.370 nan 0.000 0.420 4 L N 0.753 121.955 121.223 -0.035 0.000 2.017 4 L HA 0.147 4.486 4.340 -0.003 0.000 0.208 4 L C -1.031 175.836 176.870 -0.005 0.000 1.073 4 L CA 1.559 56.383 54.840 -0.027 0.000 0.745 4 L CB -1.274 40.755 42.059 -0.050 0.000 0.894 4 L HN 0.169 nan 8.230 nan 0.000 0.432 5 P HA 0.142 nan 4.420 nan 0.000 0.281 5 P C 0.346 177.624 177.300 -0.037 0.000 1.249 5 P CA -0.066 63.034 63.100 -0.000 0.000 0.810 5 P CB 1.332 33.070 31.700 0.063 0.000 1.008 6 C N -1.859 117.378 119.300 -0.105 0.000 2.865 6 C HA 0.531 4.990 4.460 -0.003 0.000 0.280 6 C C 1.605 176.551 174.990 -0.074 0.000 1.255 6 C CA 0.451 59.400 59.018 -0.115 0.000 1.705 6 C CB -1.079 26.538 27.740 -0.206 0.000 2.080 6 C HN 0.803 nan 8.230 nan 0.000 0.591 7 G N 0.905 109.674 108.800 -0.051 0.000 2.162 7 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.260 7 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.260 7 G C -0.110 174.825 174.900 0.059 0.000 0.976 7 G CA 0.389 45.535 45.100 0.077 0.000 0.655 7 G HN 0.937 nan 8.290 nan 0.000 0.533 8 V N 0.755 120.588 119.914 -0.135 0.000 2.347 8 V HA 0.736 4.855 4.120 -0.003 0.000 0.280 8 V C -0.343 175.652 176.094 -0.165 0.000 1.021 8 V CA -0.671 61.605 62.300 -0.041 0.000 0.847 8 V CB 0.796 32.634 31.823 0.026 0.000 0.990 8 V HN 0.275 nan 8.190 nan 0.000 0.444 9 Y N 2.106 122.435 120.300 0.048 0.000 2.562 9 Y HA 0.715 5.264 4.550 -0.002 0.000 0.345 9 Y C -0.390 175.285 175.900 -0.374 0.000 1.045 9 Y CA -1.005 57.002 58.100 -0.154 0.000 1.028 9 Y CB 2.411 40.736 38.460 -0.224 0.000 1.297 9 Y HN 0.540 nan 8.280 nan 0.000 0.463 10 D N 1.826 121.961 120.400 -0.441 0.000 2.804 10 D HA 0.240 4.879 4.640 -0.003 0.000 0.209 10 D C -2.577 173.361 176.300 -0.604 0.000 1.314 10 D CA -1.683 51.964 54.000 -0.589 0.000 0.894 10 D CB 2.720 43.399 40.800 -0.201 0.000 1.615 10 D HN 0.129 nan 8.370 nan 0.000 0.571 11 P HA -0.017 nan 4.420 nan 0.000 0.226 11 P C 1.058 178.215 177.300 -0.237 0.000 1.146 11 P CA 0.839 63.669 63.100 -0.450 0.000 0.773 11 P CB 0.302 31.762 31.700 -0.399 0.000 0.772 12 A N -0.158 122.546 122.820 -0.192 0.000 1.978 12 A HA -0.287 4.031 4.320 -0.003 0.000 0.220 12 A C 2.197 179.675 177.584 -0.178 0.000 1.170 12 A CA 1.539 53.505 52.037 -0.118 0.000 0.636 12 A CB -1.045 17.912 19.000 -0.072 0.000 0.810 12 A HN 0.234 nan 8.150 nan 0.000 0.448 13 Q N -0.718 118.895 119.800 -0.312 0.000 2.061 13 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 13 Q C 2.488 178.282 176.000 -0.342 0.000 0.984 13 Q CA 1.564 57.069 55.803 -0.496 0.000 0.846 13 Q CB -0.403 27.752 28.738 -0.972 0.000 0.902 13 Q HN 0.703 nan 8.270 nan 0.000 0.421 14 A N 1.267 123.968 122.820 -0.199 0.000 1.898 14 A HA -0.202 4.116 4.320 -0.003 0.000 0.216 14 A C 2.065 179.659 177.584 0.017 0.000 1.181 14 A CA 1.407 53.459 52.037 0.026 0.000 0.620 14 A CB -0.533 18.491 19.000 0.040 0.000 0.819 14 A HN 0.230 nan 8.150 nan 0.000 0.442 15 R N -0.131 120.354 120.500 -0.024 0.000 2.083 15 R HA -0.123 4.216 4.340 -0.003 0.000 0.237 15 R C 1.961 178.261 176.300 0.000 0.000 1.137 15 R CA 1.924 58.022 56.100 -0.004 0.000 0.951 15 R CB -0.447 29.847 30.300 -0.010 0.000 0.851 15 R HN 0.566 nan 8.270 nan 0.000 0.434 16 I N 0.988 121.547 120.570 -0.018 0.000 2.208 16 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 16 I C 2.184 178.312 176.117 0.018 0.000 1.097 16 I CA 1.198 62.494 61.300 -0.007 0.000 1.363 16 I CB -0.333 37.652 38.000 -0.024 0.000 1.051 16 I HN 0.212 nan 8.210 nan 0.000 0.413 17 E N 1.037 121.262 120.200 0.041 0.000 2.106 17 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 17 E C 2.358 178.987 176.600 0.049 0.000 0.984 17 E CA 1.368 57.806 56.400 0.064 0.000 0.806 17 E CB -0.271 29.501 29.700 0.121 0.000 0.750 17 E HN 0.500 nan 8.360 nan 0.000 0.458 18 A N 1.374 124.223 122.820 0.048 0.000 1.969 18 A HA -0.188 4.131 4.320 -0.003 0.000 0.218 18 A C 2.020 179.621 177.584 0.028 0.000 1.169 18 A CA 1.322 53.383 52.037 0.040 0.000 0.635 18 A CB -0.370 18.655 19.000 0.043 0.000 0.810 18 A HN 0.194 nan 8.150 nan 0.000 0.445 19 E N -0.201 120.013 120.200 0.023 0.000 2.106 19 E HA -0.108 4.240 4.350 -0.003 0.000 0.192 19 E C 2.243 178.855 176.600 0.020 0.000 0.984 19 E CA 1.252 57.662 56.400 0.018 0.000 0.806 19 E CB -0.117 29.590 29.700 0.013 0.000 0.750 19 E HN 0.574 nan 8.360 nan 0.000 0.458 20 S N 0.341 116.054 115.700 0.023 0.000 2.382 20 S HA -0.120 4.349 4.470 -0.003 0.000 0.228 20 S C 2.174 176.787 174.600 0.022 0.000 1.027 20 S CA 0.689 58.903 58.200 0.024 0.000 0.991 20 S CB -0.087 63.128 63.200 0.025 0.000 0.823 20 S HN 0.058 nan 8.310 nan 0.000 0.469 21 V N 2.002 121.929 119.914 0.021 0.000 2.287 21 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 21 V C 2.433 178.537 176.094 0.017 0.000 1.053 21 V CA 1.884 64.195 62.300 0.017 0.000 1.027 21 V CB -0.494 31.341 31.823 0.020 0.000 0.646 21 V HN 0.443 nan 8.190 nan 0.000 0.447 22 K N -0.033 120.378 120.400 0.019 0.000 2.097 22 K HA -0.145 4.174 4.320 -0.003 0.000 0.205 22 K C 2.196 178.810 176.600 0.024 0.000 1.050 22 K CA 1.411 57.709 56.287 0.018 0.000 0.938 22 K CB -0.296 32.213 32.500 0.014 0.000 0.718 22 K HN 0.426 nan 8.250 nan 0.000 0.442 23 A N 1.372 124.208 122.820 0.027 0.000 1.902 23 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 23 A C 2.047 179.662 177.584 0.051 0.000 1.181 23 A CA 1.436 53.494 52.037 0.035 0.000 0.623 23 A CB -0.536 18.484 19.000 0.034 0.000 0.818 23 A HN 0.339 nan 8.150 nan 0.000 0.443 24 I N -0.617 119.979 120.570 0.043 0.000 2.252 24 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 24 I C 2.758 178.907 176.117 0.053 0.000 1.102 24 I CA 1.440 62.768 61.300 0.046 0.000 1.385 24 I CB -0.439 37.562 38.000 0.003 0.000 1.064 24 I HN 0.441 nan 8.210 nan 0.000 0.414 25 Q N 0.530 120.352 119.800 0.036 0.000 2.124 25 Q HA -0.238 4.100 4.340 -0.003 0.000 0.202 25 Q C 2.084 178.116 176.000 0.054 0.000 0.977 25 Q CA 1.511 57.336 55.803 0.036 0.000 0.850 25 Q CB -0.130 28.622 28.738 0.023 0.000 0.901 25 Q HN 0.546 nan 8.270 nan 0.000 0.429 26 E N 0.812 121.043 120.200 0.052 0.000 2.077 26 E HA -0.174 4.175 4.350 -0.003 0.000 0.193 26 E C 1.873 178.518 176.600 0.076 0.000 0.989 26 E CA 0.943 57.374 56.400 0.051 0.000 0.800 26 E CB 0.063 29.786 29.700 0.039 0.000 0.746 26 E HN 0.242 nan 8.360 nan 0.000 0.452 27 K N 0.180 120.650 120.400 0.118 0.000 2.148 27 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 27 K C 2.095 178.861 176.600 0.277 0.000 1.050 27 K CA 1.065 57.461 56.287 0.181 0.000 0.942 27 K CB -0.047 32.632 32.500 0.298 0.000 0.724 27 K HN 0.136 nan 8.250 nan 0.000 0.446 28 M N 0.261 120.020 119.600 0.265 0.000 2.229 28 M HA -0.102 4.376 4.480 -0.003 0.000 0.264 28 M C 2.306 178.698 176.300 0.154 0.000 1.063 28 M CA 1.265 56.719 55.300 0.255 0.000 1.114 28 M CB -0.227 32.440 32.600 0.110 0.000 1.387 28 M HN 0.178 nan 8.290 nan 0.000 0.420 29 A N 0.120 123.000 122.820 0.099 0.000 2.014 29 A HA 0.101 4.420 4.320 -0.003 0.000 0.218 29 A C 2.242 179.854 177.584 0.046 0.000 1.163 29 A CA 1.659 53.732 52.037 0.060 0.000 0.652 29 A CB -0.539 18.486 19.000 0.041 0.000 0.808 29 A HN 0.481 nan 8.150 nan 0.000 0.449 30 A N -1.192 121.654 122.820 0.043 0.000 2.147 30 A HA 0.178 4.496 4.320 -0.003 0.000 0.211 30 A C 0.800 178.369 177.584 -0.024 0.000 1.160 30 A CA 0.441 52.480 52.037 0.004 0.000 0.781 30 A CB -0.048 18.944 19.000 -0.014 0.000 0.842 30 A HN 0.385 nan 8.150 nan 0.000 0.475 31 N N 0.882 119.576 118.700 -0.010 0.000 2.531 31 N HA 0.180 4.918 4.740 -0.003 0.000 0.268 31 N C -0.884 174.676 175.510 0.083 0.000 1.023 31 N CA -0.268 52.744 53.050 -0.063 0.000 0.896 31 N CB 1.388 39.643 38.487 -0.387 0.000 1.233 31 N HN 0.241 nan 8.380 nan 0.000 0.512 32 D N 1.165 121.599 120.400 0.057 0.000 2.328 32 D HA -0.019 4.619 4.640 -0.003 0.000 0.226 32 D C -0.099 176.257 176.300 0.094 0.000 1.066 32 D CA -0.247 53.801 54.000 0.080 0.000 0.861 32 D CB -0.305 40.522 40.800 0.045 0.000 0.912 32 D HN 0.521 nan 8.370 nan 0.000 0.521 33 D N 0.203 120.670 120.400 0.112 0.000 2.493 33 D HA -0.073 4.565 4.640 -0.003 0.000 0.240 33 D C 1.391 177.784 176.300 0.155 0.000 1.142 33 D CA -0.395 53.684 54.000 0.131 0.000 0.872 33 D CB 0.703 41.586 40.800 0.139 0.000 1.173 33 D HN -0.064 nan 8.370 nan 0.000 0.467 34 L N 4.823 126.101 121.223 0.091 0.000 1.990 34 L HA -0.222 4.116 4.340 -0.003 0.000 0.213 34 L C 1.560 178.395 176.870 -0.057 0.000 1.072 34 L CA 2.084 56.915 54.840 -0.016 0.000 0.755 34 L CB -0.946 41.044 42.059 -0.116 0.000 0.889 34 L HN 0.682 nan 8.230 nan 0.000 0.432 35 H N -2.110 117.004 119.070 0.073 0.000 2.421 35 H HA -0.154 4.400 4.556 -0.003 0.000 0.298 35 H C 1.756 177.133 175.328 0.081 0.000 1.087 35 H CA 2.054 58.140 56.048 0.063 0.000 1.330 35 H CB -0.398 29.402 29.762 0.062 0.000 1.388 35 H HN 0.450 nan 8.280 nan 0.000 0.526 36 F N 1.513 121.526 119.950 0.104 0.000 2.146 36 F HA -0.186 4.339 4.527 -0.004 0.000 0.298 36 F C 2.123 177.940 175.800 0.029 0.000 1.096 36 F CA 1.123 59.158 58.000 0.058 0.000 1.275 36 F CB -0.049 38.977 39.000 0.044 0.000 1.008 36 F HN 0.033 nan 8.300 nan 0.000 0.480 37 Q N 0.580 120.392 119.800 0.020 0.000 2.135 37 Q HA -0.184 4.155 4.340 -0.003 0.000 0.204 37 Q C 2.495 178.408 176.000 -0.145 0.000 0.981 37 Q CA 2.018 57.773 55.803 -0.080 0.000 0.856 37 Q CB -0.570 28.174 28.738 0.010 0.000 0.902 37 Q HN 0.529 nan 8.270 nan 0.000 0.425 38 I N 0.206 120.710 120.570 -0.109 0.000 2.163 38 I HA -0.280 3.888 4.170 -0.003 0.000 0.240 38 I C 2.541 178.585 176.117 -0.122 0.000 1.081 38 I CA 1.106 62.346 61.300 -0.101 0.000 1.353 38 I CB -0.251 37.698 38.000 -0.084 0.000 1.054 38 I HN 0.142 nan 8.210 nan 0.000 0.407 39 R N 0.789 121.205 120.500 -0.140 0.000 2.081 39 R HA -0.146 4.193 4.340 -0.003 0.000 0.235 39 R C 2.444 178.600 176.300 -0.239 0.000 1.131 39 R CA 1.548 57.555 56.100 -0.154 0.000 0.960 39 R CB -0.540 29.686 30.300 -0.122 0.000 0.856 39 R HN 0.377 nan 8.270 nan 0.000 0.436 40 A N 0.444 123.006 122.820 -0.431 0.000 1.933 40 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 40 A C 2.173 179.632 177.584 -0.209 0.000 1.175 40 A CA 1.878 53.667 52.037 -0.413 0.000 0.628 40 A CB -0.707 17.913 19.000 -0.634 0.000 0.814 40 A HN 0.271 nan 8.150 nan 0.000 0.444 41 T N -0.416 114.036 114.554 -0.170 0.000 2.737 41 T HA -0.105 4.243 4.350 -0.003 0.000 0.265 41 T C 1.903 176.556 174.700 -0.078 0.000 1.038 41 T CA 1.519 63.559 62.100 -0.100 0.000 1.144 41 T CB -0.426 68.394 68.868 -0.080 0.000 0.866 41 T HN 0.150 nan 8.240 nan 0.000 0.434 42 V N 1.479 121.344 119.914 -0.081 0.000 2.255 42 V HA -0.161 3.957 4.120 -0.003 0.000 0.247 42 V C 2.384 178.447 176.094 -0.052 0.000 1.051 42 V CA 1.635 63.900 62.300 -0.058 0.000 1.018 42 V CB -0.577 31.215 31.823 -0.052 0.000 0.641 42 V HN 0.484 nan 8.190 nan 0.000 0.445 43 I N -0.276 120.255 120.570 -0.065 0.000 2.252 43 I HA -0.237 3.931 4.170 -0.003 0.000 0.245 43 I C 2.545 178.639 176.117 -0.038 0.000 1.102 43 I CA 1.737 63.008 61.300 -0.049 0.000 1.385 43 I CB -0.424 37.543 38.000 -0.056 0.000 1.064 43 I HN 0.285 nan 8.210 nan 0.000 0.414 44 K N 1.228 121.598 120.400 -0.049 0.000 2.097 44 K HA -0.267 4.051 4.320 -0.003 0.000 0.206 44 K C 2.043 178.631 176.600 -0.020 0.000 1.049 44 K CA 1.721 57.989 56.287 -0.031 0.000 0.933 44 K CB 0.010 32.487 32.500 -0.037 0.000 0.717 44 K HN 0.077 nan 8.250 nan 0.000 0.442 45 E N 0.837 121.021 120.200 -0.027 0.000 2.058 45 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 45 E C 1.982 178.573 176.600 -0.016 0.000 0.997 45 E CA 1.778 58.166 56.400 -0.020 0.000 0.801 45 E CB 0.039 29.724 29.700 -0.025 0.000 0.746 45 E HN 0.409 nan 8.360 nan 0.000 0.450 46 Q N -0.614 119.175 119.800 -0.018 0.000 2.084 46 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 46 Q C 2.141 178.138 176.000 -0.005 0.000 0.978 46 Q CA 1.202 56.996 55.803 -0.015 0.000 0.844 46 Q CB -0.053 28.675 28.738 -0.016 0.000 0.898 46 Q HN 0.089 nan 8.270 nan 0.000 0.426 47 R N 0.441 120.942 120.500 0.002 0.000 2.115 47 R HA 0.025 4.363 4.340 -0.003 0.000 0.226 47 R C 2.039 178.354 176.300 0.026 0.000 1.100 47 R CA 1.215 57.326 56.100 0.019 0.000 0.980 47 R CB -1.061 29.251 30.300 0.021 0.000 0.875 47 R HN 0.270 nan 8.270 nan 0.000 0.445 48 A N 1.226 124.055 122.820 0.016 0.000 1.930 48 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 48 A C 2.168 179.762 177.584 0.018 0.000 1.175 48 A CA 1.594 53.643 52.037 0.020 0.000 0.627 48 A CB -0.300 18.708 19.000 0.012 0.000 0.815 48 A HN 0.289 nan 8.150 nan 0.000 0.443 49 E N 0.341 120.544 120.200 0.005 0.000 2.077 49 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 49 E C 1.788 178.386 176.600 -0.003 0.000 0.989 49 E CA 1.284 57.683 56.400 -0.002 0.000 0.800 49 E CB -0.431 29.259 29.700 -0.017 0.000 0.746 49 E HN 0.590 nan 8.360 nan 0.000 0.452 50 L N -0.136 121.078 121.223 -0.014 0.000 2.046 50 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 50 L C 2.530 179.370 176.870 -0.050 0.000 1.077 50 L CA 1.111 55.914 54.840 -0.061 0.000 0.747 50 L CB -0.596 41.457 42.059 -0.009 0.000 0.896 50 L HN 0.239 nan 8.230 nan 0.000 0.432 51 A N 0.139 123.000 122.820 0.067 0.000 1.902 51 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 51 A C 2.322 179.956 177.584 0.084 0.000 1.181 51 A CA 1.738 53.851 52.037 0.127 0.000 0.623 51 A CB -0.350 18.706 19.000 0.094 0.000 0.818 51 A HN 0.319 nan 8.150 nan 0.000 0.443 52 K N -1.490 118.939 120.400 0.049 0.000 2.057 52 K HA -0.199 4.119 4.320 -0.003 0.000 0.207 52 K C 2.106 178.737 176.600 0.052 0.000 1.049 52 K CA 1.634 57.945 56.287 0.041 0.000 0.931 52 K CB -0.346 32.169 32.500 0.026 0.000 0.714 52 K HN 0.726 nan 8.250 nan 0.000 0.440 53 H N 0.761 119.789 119.070 -0.069 0.000 2.319 53 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 53 H C 1.957 177.263 175.328 -0.036 0.000 1.092 53 H CA 1.833 57.828 56.048 -0.088 0.000 1.302 53 H CB -0.054 29.589 29.762 -0.198 0.000 1.373 53 H HN 0.260 nan 8.280 nan 0.000 0.497 54 H N -0.049 118.979 119.070 -0.069 0.000 2.387 54 H HA -0.093 4.461 4.556 -0.005 0.000 0.299 54 H C 2.597 177.881 175.328 -0.073 0.000 1.090 54 H CA 1.495 57.468 56.048 -0.124 0.000 1.332 54 H CB -0.295 29.434 29.762 -0.055 0.000 1.386 54 H HN 0.371 nan 8.280 nan 0.000 0.516 55 L N 0.354 121.637 121.223 0.101 0.000 2.056 55 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 55 L C 2.135 179.098 176.870 0.156 0.000 1.078 55 L CA 0.973 55.878 54.840 0.107 0.000 0.749 55 L CB -0.254 41.853 42.059 0.079 0.000 0.901 55 L HN 0.101 nan 8.230 nan 0.000 0.433 56 D N -0.153 120.310 120.400 0.105 0.000 2.149 56 D HA -0.155 4.483 4.640 -0.003 0.000 0.198 56 D C 2.310 178.771 176.300 0.269 0.000 0.990 56 D CA 1.080 55.198 54.000 0.196 0.000 0.839 56 D CB -0.171 40.710 40.800 0.134 0.000 0.948 56 D HN 0.096 nan 8.370 nan 0.000 0.460 57 V N 0.970 120.938 119.914 0.090 0.000 2.358 57 V HA -0.197 3.921 4.120 -0.003 0.000 0.246 57 V C 2.619 178.841 176.094 0.213 0.000 1.047 57 V CA 1.032 63.407 62.300 0.126 0.000 1.035 57 V CB -0.407 31.433 31.823 0.029 0.000 0.658 57 V HN 0.201 nan 8.190 nan 0.000 0.452 58 L N -1.560 119.772 121.223 0.181 0.000 2.046 58 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 58 L C 2.323 179.385 176.870 0.320 0.000 1.077 58 L CA 2.199 57.096 54.840 0.095 0.000 0.747 58 L CB -0.553 41.532 42.059 0.043 0.000 0.896 58 L HN 0.537 nan 8.230 nan 0.000 0.432 59 W N 1.039 122.527 121.300 0.313 0.000 2.379 59 W HA -0.232 4.426 4.660 -0.004 0.000 0.307 59 W C 2.908 179.673 176.519 0.411 0.000 1.200 59 W CA 1.906 59.530 57.345 0.466 0.000 1.297 59 W CB -0.187 29.472 29.460 0.333 0.000 1.140 59 W HN 0.223 nan 8.180 nan 0.000 0.507 60 S N -1.075 114.798 115.700 0.288 0.000 2.406 60 S HA -0.075 4.393 4.470 -0.003 0.000 0.224 60 S C 1.250 175.868 174.600 0.031 0.000 1.030 60 S CA 1.405 59.609 58.200 0.007 0.000 0.958 60 S CB -0.349 62.959 63.200 0.180 0.000 0.811 60 S HN 0.183 nan 8.310 nan 0.000 0.489 61 D N -0.336 120.129 120.400 0.107 0.000 2.490 61 D HA 0.177 4.815 4.640 -0.003 0.000 0.244 61 D C 1.562 177.843 176.300 -0.032 0.000 0.979 61 D CA 0.617 54.682 54.000 0.107 0.000 0.924 61 D CB -0.564 40.399 40.800 0.272 0.000 1.075 61 D HN 0.427 nan 8.370 nan 0.000 0.488 62 Y N 0.855 120.923 120.300 -0.388 0.000 2.130 62 Y HA 0.067 4.614 4.550 -0.005 0.000 0.287 62 Y C 0.188 175.822 175.900 -0.444 0.000 1.124 62 Y CA 0.652 58.273 58.100 -0.799 0.000 1.118 62 Y CB -0.262 37.351 38.460 -1.412 0.000 0.994 62 Y HN -0.271 nan 8.280 nan 0.000 0.497 63 F N 3.173 122.946 119.950 -0.294 0.000 2.538 63 F HA 0.193 4.719 4.527 -0.002 0.000 0.371 63 F C 0.343 175.968 175.800 -0.291 0.000 1.087 63 F CA -0.185 57.593 58.000 -0.369 0.000 1.250 63 F CB 0.254 38.939 39.000 -0.525 0.000 1.110 63 F HN -0.067 nan 8.300 nan 0.000 0.570 64 K N 4.528 124.891 120.400 -0.062 0.000 2.258 64 K HA 0.384 4.703 4.320 -0.003 0.000 0.236 64 K C -1.860 174.674 176.600 -0.110 0.000 1.008 64 K CA -2.032 54.159 56.287 -0.160 0.000 0.869 64 K CB 0.610 32.909 32.500 -0.335 0.000 1.171 64 K HN 0.073 nan 8.250 nan 0.000 0.447 65 P HA -0.137 nan 4.420 nan 0.000 0.216 65 P C -1.514 175.796 177.300 0.016 0.000 1.154 65 P CA 1.832 65.014 63.100 0.136 0.000 0.865 65 P CB -0.584 31.147 31.700 0.052 0.000 0.789 66 P HA -0.167 nan 4.420 nan 0.000 0.218 66 P C 1.146 178.375 177.300 -0.118 0.000 1.148 66 P CA 1.513 64.514 63.100 -0.166 0.000 0.822 66 P CB -0.482 31.058 31.700 -0.266 0.000 0.784 67 H N -2.672 116.323 119.070 -0.125 0.000 2.363 67 H HA -0.032 4.524 4.556 -0.001 0.000 0.301 67 H C 1.498 176.723 175.328 -0.173 0.000 1.074 67 H CA 0.711 56.671 56.048 -0.146 0.000 1.354 67 H CB -0.528 29.068 29.762 -0.276 0.000 1.397 67 H HN 0.089 nan 8.280 nan 0.000 0.516 68 F N 0.917 120.894 119.950 0.046 0.000 2.365 68 F HA -0.087 4.436 4.527 -0.007 0.000 0.300 68 F C 2.433 178.225 175.800 -0.013 0.000 1.090 68 F CA 0.994 58.949 58.000 -0.075 0.000 1.408 68 F CB -0.138 38.758 39.000 -0.174 0.000 1.060 68 F HN 0.261 nan 8.300 nan 0.000 0.534 69 E N -0.086 120.197 120.200 0.138 0.000 2.076 69 E HA -0.129 4.219 4.350 -0.003 0.000 0.190 69 E C 2.173 178.762 176.600 -0.018 0.000 0.979 69 E CA 1.233 57.668 56.400 0.059 0.000 0.807 69 E CB -0.008 29.706 29.700 0.023 0.000 0.761 69 E HN 0.225 nan 8.360 nan 0.000 0.454 70 S N -0.464 115.191 115.700 -0.075 0.000 2.402 70 S HA -0.088 4.380 4.470 -0.003 0.000 0.229 70 S C -0.133 174.147 174.600 -0.533 0.000 1.021 70 S CA 0.779 58.797 58.200 -0.303 0.000 0.974 70 S CB -0.057 62.927 63.200 -0.360 0.000 0.800 70 S HN 0.279 nan 8.310 nan 0.000 0.484 71 Y N 0.981 121.270 120.300 -0.018 0.000 2.787 71 Y HA 0.328 4.876 4.550 -0.004 0.000 0.352 71 Y C -2.019 173.885 175.900 0.006 0.000 1.027 71 Y CA -2.483 55.599 58.100 -0.029 0.000 1.219 71 Y CB 0.888 39.287 38.460 -0.102 0.000 1.110 71 Y HN 0.078 nan 8.280 nan 0.000 0.614 72 P HA -0.203 nan 4.420 nan 0.000 0.228 72 P C 0.835 178.214 177.300 0.133 0.000 1.151 72 P CA 1.417 64.589 63.100 0.120 0.000 0.770 72 P CB 0.494 32.239 31.700 0.075 0.000 0.786 73 E N -0.276 120.001 120.200 0.128 0.000 2.474 73 E HA -0.031 4.318 4.350 -0.003 0.000 0.194 73 E C 1.805 178.461 176.600 0.092 0.000 1.041 73 E CA -0.076 56.387 56.400 0.104 0.000 0.874 73 E CB -0.851 28.904 29.700 0.092 0.000 0.914 73 E HN 0.108 nan 8.360 nan 0.000 0.498 74 L N 2.011 123.290 121.223 0.094 0.000 2.012 74 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 74 L C 2.330 179.276 176.870 0.126 0.000 1.073 74 L CA 1.886 56.738 54.840 0.019 0.000 0.748 74 L CB -0.838 41.146 42.059 -0.126 0.000 0.891 74 L HN 0.163 nan 8.230 nan 0.000 0.431 75 H N -0.995 118.227 119.070 0.254 0.000 2.319 75 H HA -0.135 4.419 4.556 -0.003 0.000 0.299 75 H C 2.115 177.454 175.328 0.018 0.000 1.092 75 H CA 2.073 58.241 56.048 0.199 0.000 1.302 75 H CB -0.684 29.139 29.762 0.102 0.000 1.373 75 H HN 0.365 nan 8.280 nan 0.000 0.497 76 T N 1.839 116.473 114.554 0.133 0.000 2.746 76 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 76 T C 2.234 176.881 174.700 -0.090 0.000 1.039 76 T CA 1.099 63.200 62.100 0.003 0.000 1.142 76 T CB -0.495 68.380 68.868 0.012 0.000 0.866 76 T HN 0.080 nan 8.240 nan 0.000 0.444 77 L N 1.462 122.644 121.223 -0.068 0.000 2.012 77 L HA -0.059 4.280 4.340 -0.003 0.000 0.210 77 L C 2.409 179.160 176.870 -0.198 0.000 1.073 77 L CA 1.642 56.391 54.840 -0.152 0.000 0.748 77 L CB -0.795 41.231 42.059 -0.056 0.000 0.891 77 L HN 0.098 nan 8.230 nan 0.000 0.431 78 V N 0.082 119.941 119.914 -0.093 0.000 2.427 78 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 78 V C 2.493 178.463 176.094 -0.207 0.000 1.051 78 V CA 1.893 64.136 62.300 -0.095 0.000 1.048 78 V CB -1.030 30.799 31.823 0.010 0.000 0.666 78 V HN 0.610 nan 8.190 nan 0.000 0.456 79 N N 0.221 118.776 118.700 -0.242 0.000 2.166 79 N HA -0.193 4.545 4.740 -0.003 0.000 0.186 79 N C 1.876 177.244 175.510 -0.236 0.000 1.019 79 N CA 1.538 54.432 53.050 -0.262 0.000 0.856 79 N CB 0.101 38.450 38.487 -0.229 0.000 0.993 79 N HN 0.615 nan 8.380 nan 0.000 0.426 80 E N 0.384 120.397 120.200 -0.313 0.000 2.072 80 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 80 E C 2.027 178.380 176.600 -0.411 0.000 0.985 80 E CA 0.970 57.111 56.400 -0.432 0.000 0.801 80 E CB -0.091 29.126 29.700 -0.804 0.000 0.750 80 E HN 0.393 nan 8.360 nan 0.000 0.452 81 A N 1.209 123.789 122.820 -0.400 0.000 1.877 81 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 81 A C 2.568 180.140 177.584 -0.020 0.000 1.186 81 A CA 1.909 53.888 52.037 -0.096 0.000 0.620 81 A CB -0.981 18.003 19.000 -0.027 0.000 0.822 81 A HN 0.241 nan 8.150 nan 0.000 0.443 82 V N -2.234 117.636 119.914 -0.074 0.000 2.515 82 V HA -0.168 3.951 4.120 -0.003 0.000 0.250 82 V C 1.986 178.057 176.094 -0.039 0.000 1.058 82 V CA 2.249 64.519 62.300 -0.050 0.000 1.064 82 V CB -0.871 30.899 31.823 -0.088 0.000 0.675 82 V HN 0.482 nan 8.190 nan 0.000 0.461 83 K N 1.034 121.399 120.400 -0.060 0.000 2.148 83 K HA 0.119 4.438 4.320 -0.003 0.000 0.204 83 K C 2.393 179.000 176.600 0.012 0.000 1.050 83 K CA 1.314 57.581 56.287 -0.034 0.000 0.942 83 K CB -0.420 32.049 32.500 -0.052 0.000 0.724 83 K HN 0.584 nan 8.250 nan 0.000 0.446 84 A N 1.175 124.026 122.820 0.052 0.000 1.930 84 A HA -0.100 4.219 4.320 -0.003 0.000 0.217 84 A C 2.030 179.655 177.584 0.068 0.000 1.175 84 A CA 1.114 53.217 52.037 0.109 0.000 0.627 84 A CB -0.461 18.687 19.000 0.247 0.000 0.815 84 A HN 0.149 nan 8.150 nan 0.000 0.443 85 L N -0.697 120.558 121.223 0.052 0.000 2.093 85 L HA -0.117 4.222 4.340 -0.003 0.000 0.208 85 L C 2.786 179.669 176.870 0.020 0.000 1.085 85 L CA 1.229 56.091 54.840 0.037 0.000 0.755 85 L CB -0.319 41.761 42.059 0.034 0.000 0.904 85 L HN 0.299 nan 8.230 nan 0.000 0.435 86 S N -0.118 115.589 115.700 0.011 0.000 2.382 86 S HA -0.156 4.312 4.470 -0.003 0.000 0.228 86 S C 2.183 176.786 174.600 0.006 0.000 1.027 86 S CA 1.195 59.397 58.200 0.003 0.000 0.991 86 S CB -0.209 62.986 63.200 -0.007 0.000 0.823 86 S HN 0.500 nan 8.310 nan 0.000 0.469 87 A N 1.381 124.210 122.820 0.015 0.000 1.930 87 A HA 0.149 4.468 4.320 -0.003 0.000 0.217 87 A C 2.315 179.907 177.584 0.014 0.000 1.175 87 A CA 1.596 53.642 52.037 0.016 0.000 0.627 87 A CB -0.936 18.080 19.000 0.027 0.000 0.815 87 A HN 0.507 nan 8.150 nan 0.000 0.443 88 A N -0.158 122.673 122.820 0.018 0.000 1.930 88 A HA -0.130 4.188 4.320 -0.003 0.000 0.217 88 A C 2.074 179.662 177.584 0.006 0.000 1.175 88 A CA 1.701 53.746 52.037 0.014 0.000 0.627 88 A CB -0.391 18.621 19.000 0.020 0.000 0.815 88 A HN 0.538 nan 8.150 nan 0.000 0.443 89 K N -0.349 120.053 120.400 0.004 0.000 2.063 89 K HA -0.083 4.235 4.320 -0.003 0.000 0.208 89 K C 1.763 178.358 176.600 -0.007 0.000 1.048 89 K CA 1.254 57.539 56.287 -0.004 0.000 0.928 89 K CB -0.254 32.242 32.500 -0.005 0.000 0.713 89 K HN 0.425 nan 8.250 nan 0.000 0.442 90 A N 0.610 123.428 122.820 -0.004 0.000 2.302 90 A HA 0.080 4.398 4.320 -0.003 0.000 0.219 90 A C 0.453 178.035 177.584 -0.003 0.000 1.243 90 A CA 0.015 52.049 52.037 -0.005 0.000 0.856 90 A CB 0.158 19.156 19.000 -0.004 0.000 0.893 90 A HN 0.119 nan 8.150 nan 0.000 0.491 91 S N -1.563 114.136 115.700 -0.001 0.000 2.569 91 S HA 0.481 4.950 4.470 -0.003 0.000 0.280 91 S C 0.720 175.320 174.600 0.001 0.000 1.111 91 S CA 0.316 58.516 58.200 0.001 0.000 0.887 91 S CB 1.514 64.717 63.200 0.005 0.000 1.095 91 S HN 0.522 nan 8.310 nan 0.000 0.476 92 T N -0.739 113.818 114.554 0.005 0.000 3.044 92 T HA 0.259 4.608 4.350 -0.003 0.000 0.260 92 T C -0.058 174.651 174.700 0.015 0.000 1.019 92 T CA -0.216 61.890 62.100 0.010 0.000 0.921 92 T CB -0.111 68.766 68.868 0.014 0.000 1.053 92 T HN 0.456 nan 8.240 nan 0.000 0.533 93 D N 2.755 123.162 120.400 0.011 0.000 2.325 93 D HA 0.270 4.908 4.640 -0.003 0.000 0.251 93 D C -1.754 174.552 176.300 0.010 0.000 1.196 93 D CA -2.471 51.536 54.000 0.011 0.000 0.866 93 D CB 1.911 42.716 40.800 0.008 0.000 1.101 93 D HN -0.007 nan 8.370 nan 0.000 0.476 94 P HA -0.117 nan 4.420 nan 0.000 0.220 94 P C 0.871 178.173 177.300 0.003 0.000 1.144 94 P CA 1.040 64.146 63.100 0.010 0.000 0.800 94 P CB 0.240 31.948 31.700 0.012 0.000 0.772 95 A N -0.371 122.449 122.820 0.000 0.000 1.972 95 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 95 A C 2.226 179.805 177.584 -0.009 0.000 1.169 95 A CA 2.339 54.372 52.037 -0.008 0.000 0.635 95 A CB -1.843 17.152 19.000 -0.007 0.000 0.810 95 A HN 0.344 nan 8.150 nan 0.000 0.446 96 T N -2.946 111.608 114.554 0.000 0.000 2.857 96 T HA 0.055 4.403 4.350 -0.003 0.000 0.266 96 T C 1.919 176.624 174.700 0.009 0.000 1.048 96 T CA 1.453 63.557 62.100 0.006 0.000 1.139 96 T CB -0.843 68.033 68.868 0.012 0.000 0.874 96 T HN 0.369 nan 8.240 nan 0.000 0.455 97 G N 0.909 109.714 108.800 0.008 0.000 2.422 97 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.218 97 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.218 97 G C 1.655 176.557 174.900 0.004 0.000 1.146 97 G CA 0.908 46.015 45.100 0.012 0.000 0.769 97 G HN 0.531 nan 8.290 nan 0.000 0.547 98 Q N 0.474 120.269 119.800 -0.009 0.000 2.119 98 Q HA -0.014 4.325 4.340 -0.003 0.000 0.201 98 Q C 2.357 178.324 176.000 -0.056 0.000 0.972 98 Q CA 1.605 57.393 55.803 -0.025 0.000 0.847 98 Q CB -0.235 28.487 28.738 -0.028 0.000 0.903 98 Q HN 0.384 nan 8.270 nan 0.000 0.433 99 K N -0.167 120.194 120.400 -0.065 0.000 2.057 99 K HA -0.004 4.314 4.320 -0.003 0.000 0.207 99 K C 1.773 178.301 176.600 -0.119 0.000 1.049 99 K CA 1.464 57.665 56.287 -0.144 0.000 0.931 99 K CB -0.698 31.744 32.500 -0.095 0.000 0.714 99 K HN 0.235 nan 8.250 nan 0.000 0.440 100 A N 0.623 123.452 122.820 0.015 0.000 1.877 100 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 100 A C 2.213 179.842 177.584 0.074 0.000 1.186 100 A CA 1.638 53.736 52.037 0.103 0.000 0.620 100 A CB -0.747 18.302 19.000 0.082 0.000 0.822 100 A HN 0.322 nan 8.150 nan 0.000 0.443 101 L N -0.442 120.795 121.223 0.022 0.000 2.083 101 L HA -0.206 4.133 4.340 -0.003 0.000 0.209 101 L C 2.057 178.929 176.870 0.003 0.000 1.083 101 L CA 1.356 56.206 54.840 0.018 0.000 0.752 101 L CB -0.641 41.420 42.059 0.004 0.000 0.899 101 L HN 0.329 nan 8.230 nan 0.000 0.433 102 D N -0.734 119.627 120.400 -0.065 0.000 2.117 102 D HA -0.206 4.432 4.640 -0.003 0.000 0.197 102 D C 2.085 178.357 176.300 -0.046 0.000 0.987 102 D CA 1.491 55.424 54.000 -0.111 0.000 0.829 102 D CB -0.212 40.437 40.800 -0.251 0.000 0.961 102 D HN 0.271 nan 8.370 nan 0.000 0.460 103 Y N 0.867 121.177 120.300 0.017 0.000 2.242 103 Y HA -0.001 4.561 4.550 0.020 0.000 0.291 103 Y C 2.450 178.364 175.900 0.023 0.000 1.137 103 Y CA 0.099 58.210 58.100 0.018 0.000 1.181 103 Y CB -0.602 37.866 38.460 0.013 0.000 0.989 103 Y HN -0.023 nan 8.280 nan 0.000 0.527 104 I N -0.592 120.088 120.570 0.183 0.000 2.286 104 I HA -0.323 3.845 4.170 -0.003 0.000 0.248 104 I C 2.503 178.676 176.117 0.093 0.000 1.115 104 I CA 1.193 62.561 61.300 0.112 0.000 1.392 104 I CB -0.539 37.507 38.000 0.077 0.000 1.065 104 I HN 0.159 nan 8.210 nan 0.000 0.418 105 A N 0.180 123.049 122.820 0.083 0.000 1.933 105 A HA -0.234 4.085 4.320 -0.003 0.000 0.218 105 A C 2.245 179.885 177.584 0.093 0.000 1.175 105 A CA 1.422 53.504 52.037 0.076 0.000 0.628 105 A CB -0.479 18.550 19.000 0.049 0.000 0.814 105 A HN 0.479 nan 8.150 nan 0.000 0.444 106 Q N -0.623 119.239 119.800 0.103 0.000 2.123 106 Q HA -0.022 4.316 4.340 -0.003 0.000 0.199 106 Q C 1.969 178.017 176.000 0.081 0.000 0.966 106 Q CA 1.303 57.166 55.803 0.099 0.000 0.845 106 Q CB -0.256 28.562 28.738 0.134 0.000 0.907 106 Q HN 0.729 nan 8.270 nan 0.000 0.439 107 I N 0.797 121.423 120.570 0.094 0.000 2.252 107 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 107 I C 1.948 178.140 176.117 0.126 0.000 1.102 107 I CA 1.281 62.635 61.300 0.089 0.000 1.385 107 I CB -0.173 37.894 38.000 0.111 0.000 1.064 107 I HN 0.202 nan 8.210 nan 0.000 0.414 108 D N 1.017 121.489 120.400 0.121 0.000 2.117 108 D HA -0.259 4.379 4.640 -0.003 0.000 0.197 108 D C 2.212 178.692 176.300 0.299 0.000 0.987 108 D CA 1.386 55.493 54.000 0.178 0.000 0.829 108 D CB 0.041 40.953 40.800 0.188 0.000 0.961 108 D HN 0.102 nan 8.370 nan 0.000 0.460 109 K N -0.042 120.482 120.400 0.207 0.000 2.026 109 K HA -0.129 4.189 4.320 -0.003 0.000 0.208 109 K C 2.167 178.843 176.600 0.128 0.000 1.048 109 K CA 1.215 57.616 56.287 0.190 0.000 0.929 109 K CB -0.163 32.406 32.500 0.114 0.000 0.713 109 K HN 0.233 nan 8.250 nan 0.000 0.439 110 I N 0.458 121.032 120.570 0.005 0.000 2.252 110 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 110 I C 2.200 178.262 176.117 -0.093 0.000 1.102 110 I CA 0.927 62.090 61.300 -0.229 0.000 1.385 110 I CB -0.294 37.402 38.000 -0.507 0.000 1.064 110 I HN 0.186 nan 8.210 nan 0.000 0.414 111 F N 1.044 120.941 119.950 -0.088 0.000 2.065 111 F HA -0.274 4.248 4.527 -0.008 0.000 0.298 111 F C 2.046 177.618 175.800 -0.381 0.000 1.112 111 F CA 1.776 59.613 58.000 -0.272 0.000 1.212 111 F CB -0.567 38.102 39.000 -0.551 0.000 0.975 111 F HN -0.001 nan 8.300 nan 0.000 0.476 112 W N 0.901 122.209 121.300 0.013 0.000 2.425 112 W HA -0.055 4.598 4.660 -0.013 0.000 0.277 112 W C 2.355 178.816 176.519 -0.096 0.000 1.231 112 W CA 1.086 58.383 57.345 -0.080 0.000 1.248 112 W CB -0.404 29.092 29.460 0.060 0.000 1.117 112 W HN 0.081 nan 8.180 nan 0.000 0.568 113 E N -0.454 119.815 120.200 0.115 0.000 2.106 113 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 113 E C 2.180 178.819 176.600 0.064 0.000 0.984 113 E CA 1.829 58.296 56.400 0.112 0.000 0.806 113 E CB -0.394 29.393 29.700 0.145 0.000 0.750 113 E HN 0.284 nan 8.360 nan 0.000 0.458 114 T N -0.731 113.791 114.554 -0.054 0.000 3.035 114 T HA -0.003 4.345 4.350 -0.003 0.000 0.268 114 T C 1.632 176.280 174.700 -0.086 0.000 1.109 114 T CA 0.491 62.552 62.100 -0.065 0.000 1.119 114 T CB 0.114 68.810 68.868 -0.287 0.000 0.900 114 T HN -0.124 nan 8.240 nan 0.000 0.503 115 K N 1.019 121.326 120.400 -0.155 0.000 2.361 115 K HA 0.221 4.539 4.320 -0.003 0.000 0.196 115 K C 1.976 178.600 176.600 0.040 0.000 1.039 115 K CA 0.435 56.667 56.287 -0.092 0.000 1.001 115 K CB 0.132 32.559 32.500 -0.123 0.000 0.795 115 K HN 0.459 nan 8.250 nan 0.000 0.495 116 K N 0.468 120.906 120.400 0.064 0.000 2.166 116 K HA 0.112 4.430 4.320 -0.003 0.000 0.201 116 K C 1.180 177.815 176.600 0.059 0.000 1.052 116 K CA 0.306 56.638 56.287 0.075 0.000 0.969 116 K CB 0.165 32.718 32.500 0.087 0.000 0.761 116 K HN -0.007 nan 8.250 nan 0.000 0.459 117 A N 0.000 122.857 122.820 0.062 0.000 2.254 117 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 117 A CA 0.000 52.071 52.037 0.057 0.000 0.836 117 A CB 0.000 19.044 19.000 0.074 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486