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 1q0f_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 0.000 175.277 175.328 -0.086 0.000 0.993 1 H CA 0.000 55.797 56.048 -0.418 0.000 1.023 1 H CB 0.000 29.601 29.762 -0.268 0.000 1.292 2 C N 0.155 119.177 119.300 -0.463 0.000 2.791 2 C HA 0.345 4.812 4.460 0.011 0.000 0.270 2 C C 0.934 175.864 174.990 -0.100 0.000 1.257 2 C CA 0.464 59.313 59.018 -0.282 0.000 1.699 2 C CB -0.226 27.300 27.740 -0.357 0.000 1.904 2 C HN 0.545 nan 8.230 nan 0.000 0.603 3 D N -0.806 119.563 120.400 -0.051 0.000 3.090 3 D HA -0.167 4.480 4.640 0.011 0.000 0.215 3 D C 0.644 176.944 176.300 -0.000 0.000 1.140 3 D CA 0.939 54.949 54.000 0.017 0.000 0.937 3 D CB -1.366 39.458 40.800 0.040 0.000 1.108 3 D HN 0.523 nan 8.370 nan 0.000 0.420 4 L N 0.767 121.971 121.223 -0.033 0.000 2.017 4 L HA 0.134 4.481 4.340 0.011 0.000 0.208 4 L C -1.005 175.865 176.870 -0.000 0.000 1.073 4 L CA 1.571 56.397 54.840 -0.022 0.000 0.745 4 L CB -1.254 40.781 42.059 -0.040 0.000 0.894 4 L HN 0.174 nan 8.230 nan 0.000 0.432 5 P HA 0.152 nan 4.420 nan 0.000 0.279 5 P C 0.297 177.587 177.300 -0.016 0.000 1.252 5 P CA -0.056 63.051 63.100 0.012 0.000 0.811 5 P CB 1.358 33.101 31.700 0.072 0.000 1.035 6 C N -2.342 116.918 119.300 -0.066 0.000 3.019 6 C HA 0.556 5.023 4.460 0.011 0.000 0.295 6 C C 1.558 176.530 174.990 -0.029 0.000 1.256 6 C CA 0.428 59.406 59.018 -0.066 0.000 1.706 6 C CB -1.009 26.657 27.740 -0.124 0.000 2.153 6 C HN 0.806 nan 8.230 nan 0.000 0.618 7 G N 0.962 109.755 108.800 -0.011 0.000 2.148 7 G HA2 -0.182 3.785 3.960 0.011 0.000 0.254 7 G HA3 -0.182 3.785 3.960 0.011 0.000 0.254 7 G C -0.144 174.808 174.900 0.087 0.000 0.981 7 G CA 0.372 45.537 45.100 0.107 0.000 0.670 7 G HN 0.938 nan 8.290 nan 0.000 0.528 8 V N 0.646 120.504 119.914 -0.094 0.000 2.357 8 V HA 0.747 4.874 4.120 0.011 0.000 0.284 8 V C -0.380 175.583 176.094 -0.219 0.000 1.018 8 V CA -0.689 61.590 62.300 -0.034 0.000 0.841 8 V CB 0.919 32.763 31.823 0.035 0.000 0.991 8 V HN 0.280 nan 8.190 nan 0.000 0.437 9 Y N 2.124 122.415 120.300 -0.014 0.000 2.534 9 Y HA 0.695 5.253 4.550 0.013 0.000 0.345 9 Y C -0.446 175.210 175.900 -0.407 0.000 1.031 9 Y CA -0.976 56.995 58.100 -0.215 0.000 1.022 9 Y CB 2.409 40.724 38.460 -0.241 0.000 1.292 9 Y HN 0.538 nan 8.280 nan 0.000 0.459 10 D N 1.987 122.117 120.400 -0.451 0.000 2.861 10 D HA 0.268 4.915 4.640 0.011 0.000 0.216 10 D C -2.558 173.379 176.300 -0.604 0.000 1.323 10 D CA -1.834 51.819 54.000 -0.577 0.000 0.917 10 D CB 2.811 43.481 40.800 -0.216 0.000 1.582 10 D HN 0.128 nan 8.370 nan 0.000 0.576 11 P HA 0.011 nan 4.420 nan 0.000 0.228 11 P C 1.026 178.182 177.300 -0.240 0.000 1.151 11 P CA 0.704 63.528 63.100 -0.461 0.000 0.770 11 P CB 0.299 31.744 31.700 -0.426 0.000 0.786 12 A N -0.113 122.591 122.820 -0.194 0.000 1.978 12 A HA -0.277 4.050 4.320 0.011 0.000 0.220 12 A C 2.185 179.669 177.584 -0.167 0.000 1.170 12 A CA 1.479 53.447 52.037 -0.115 0.000 0.636 12 A CB -1.000 17.959 19.000 -0.069 0.000 0.810 12 A HN 0.236 nan 8.150 nan 0.000 0.448 13 Q N -0.644 118.978 119.800 -0.297 0.000 2.050 13 Q HA -0.159 4.188 4.340 0.011 0.000 0.202 13 Q C 2.498 178.317 176.000 -0.302 0.000 0.980 13 Q CA 1.525 57.048 55.803 -0.467 0.000 0.840 13 Q CB -0.414 27.764 28.738 -0.932 0.000 0.898 13 Q HN 0.695 nan 8.270 nan 0.000 0.424 14 A N 1.364 124.080 122.820 -0.173 0.000 1.877 14 A HA -0.213 4.114 4.320 0.011 0.000 0.216 14 A C 2.084 179.688 177.584 0.032 0.000 1.186 14 A CA 1.465 53.530 52.037 0.047 0.000 0.620 14 A CB -0.553 18.476 19.000 0.047 0.000 0.822 14 A HN 0.220 nan 8.150 nan 0.000 0.443 15 R N -0.330 120.161 120.500 -0.014 0.000 2.083 15 R HA -0.121 4.226 4.340 0.011 0.000 0.237 15 R C 1.982 178.287 176.300 0.008 0.000 1.137 15 R CA 1.871 57.973 56.100 0.003 0.000 0.951 15 R CB -0.440 29.857 30.300 -0.005 0.000 0.851 15 R HN 0.562 nan 8.270 nan 0.000 0.434 16 I N 1.043 121.608 120.570 -0.008 0.000 2.208 16 I HA -0.265 3.912 4.170 0.011 0.000 0.245 16 I C 2.275 178.408 176.117 0.027 0.000 1.097 16 I CA 1.234 62.536 61.300 0.002 0.000 1.363 16 I CB -0.273 37.719 38.000 -0.014 0.000 1.051 16 I HN 0.174 nan 8.210 nan 0.000 0.413 17 E N 0.939 121.171 120.200 0.053 0.000 2.077 17 E HA -0.180 4.176 4.350 0.011 0.000 0.193 17 E C 2.374 179.007 176.600 0.054 0.000 0.989 17 E CA 1.471 57.914 56.400 0.073 0.000 0.800 17 E CB -0.382 29.396 29.700 0.129 0.000 0.746 17 E HN 0.519 nan 8.360 nan 0.000 0.452 18 A N 1.307 124.159 122.820 0.053 0.000 1.972 18 A HA -0.194 4.132 4.320 0.011 0.000 0.219 18 A C 2.027 179.630 177.584 0.031 0.000 1.169 18 A CA 1.407 53.470 52.037 0.043 0.000 0.635 18 A CB -0.392 18.636 19.000 0.046 0.000 0.810 18 A HN 0.204 nan 8.150 nan 0.000 0.446 19 E N -0.327 119.889 120.200 0.027 0.000 2.106 19 E HA -0.101 4.256 4.350 0.011 0.000 0.192 19 E C 2.246 178.860 176.600 0.023 0.000 0.984 19 E CA 1.174 57.587 56.400 0.021 0.000 0.806 19 E CB -0.101 29.609 29.700 0.016 0.000 0.750 19 E HN 0.567 nan 8.360 nan 0.000 0.458 20 S N 0.239 115.955 115.700 0.026 0.000 2.368 20 S HA -0.124 4.353 4.470 0.011 0.000 0.225 20 S C 2.157 176.771 174.600 0.024 0.000 1.030 20 S CA 0.708 58.923 58.200 0.026 0.000 0.999 20 S CB -0.086 63.131 63.200 0.027 0.000 0.844 20 S HN 0.061 nan 8.310 nan 0.000 0.459 21 V N 1.990 121.918 119.914 0.023 0.000 2.255 21 V HA -0.231 3.895 4.120 0.011 0.000 0.247 21 V C 2.424 178.529 176.094 0.018 0.000 1.051 21 V CA 1.968 64.279 62.300 0.018 0.000 1.018 21 V CB -0.514 31.322 31.823 0.021 0.000 0.641 21 V HN 0.446 nan 8.190 nan 0.000 0.445 22 K N -0.014 120.398 120.400 0.020 0.000 2.057 22 K HA -0.156 4.171 4.320 0.011 0.000 0.207 22 K C 2.200 178.815 176.600 0.025 0.000 1.049 22 K CA 1.475 57.773 56.287 0.019 0.000 0.931 22 K CB -0.332 32.177 32.500 0.015 0.000 0.714 22 K HN 0.423 nan 8.250 nan 0.000 0.440 23 A N 1.270 124.106 122.820 0.027 0.000 1.940 23 A HA -0.143 4.183 4.320 0.011 0.000 0.219 23 A C 2.045 179.660 177.584 0.051 0.000 1.176 23 A CA 1.451 53.510 52.037 0.036 0.000 0.631 23 A CB -0.533 18.487 19.000 0.034 0.000 0.814 23 A HN 0.354 nan 8.150 nan 0.000 0.446 24 I N -0.720 119.876 120.570 0.044 0.000 2.315 24 I HA -0.290 3.887 4.170 0.011 0.000 0.248 24 I C 2.751 178.900 176.117 0.053 0.000 1.117 24 I CA 1.348 62.676 61.300 0.048 0.000 1.404 24 I CB -0.401 37.602 38.000 0.005 0.000 1.071 24 I HN 0.429 nan 8.210 nan 0.000 0.419 25 Q N 0.550 120.372 119.800 0.036 0.000 2.084 25 Q HA -0.243 4.104 4.340 0.011 0.000 0.202 25 Q C 2.089 178.121 176.000 0.054 0.000 0.978 25 Q CA 1.562 57.386 55.803 0.036 0.000 0.844 25 Q CB -0.131 28.620 28.738 0.022 0.000 0.898 25 Q HN 0.538 nan 8.270 nan 0.000 0.426 26 E N 0.787 121.018 120.200 0.052 0.000 2.077 26 E HA -0.183 4.174 4.350 0.011 0.000 0.193 26 E C 1.884 178.530 176.600 0.077 0.000 0.989 26 E CA 0.977 57.408 56.400 0.052 0.000 0.800 26 E CB 0.048 29.772 29.700 0.039 0.000 0.746 26 E HN 0.236 nan 8.360 nan 0.000 0.452 27 K N 0.165 120.636 120.400 0.118 0.000 2.097 27 K HA -0.063 4.264 4.320 0.011 0.000 0.205 27 K C 2.092 178.856 176.600 0.273 0.000 1.050 27 K CA 1.086 57.482 56.287 0.182 0.000 0.938 27 K CB -0.046 32.636 32.500 0.303 0.000 0.718 27 K HN 0.131 nan 8.250 nan 0.000 0.442 28 M N 0.197 119.953 119.600 0.259 0.000 2.229 28 M HA -0.111 4.376 4.480 0.011 0.000 0.264 28 M C 2.312 178.701 176.300 0.149 0.000 1.063 28 M CA 1.259 56.707 55.300 0.247 0.000 1.114 28 M CB -0.215 32.449 32.600 0.107 0.000 1.387 28 M HN 0.191 nan 8.290 nan 0.000 0.420 29 A N 0.256 123.134 122.820 0.096 0.000 1.930 29 A HA 0.033 4.360 4.320 0.011 0.000 0.217 29 A C 2.284 179.896 177.584 0.047 0.000 1.175 29 A CA 1.767 53.839 52.037 0.058 0.000 0.627 29 A CB -0.659 18.365 19.000 0.040 0.000 0.815 29 A HN 0.483 nan 8.150 nan 0.000 0.443 30 A N -1.177 121.669 122.820 0.043 0.000 2.132 30 A HA 0.118 4.445 4.320 0.011 0.000 0.213 30 A C 0.898 178.470 177.584 -0.020 0.000 1.154 30 A CA 0.748 52.789 52.037 0.006 0.000 0.753 30 A CB -0.137 18.857 19.000 -0.012 0.000 0.826 30 A HN 0.419 nan 8.150 nan 0.000 0.469 31 N N 0.693 119.391 118.700 -0.002 0.000 2.531 31 N HA 0.167 4.914 4.740 0.011 0.000 0.268 31 N C -0.839 174.724 175.510 0.088 0.000 1.023 31 N CA -0.269 52.750 53.050 -0.052 0.000 0.896 31 N CB 1.373 39.645 38.487 -0.357 0.000 1.233 31 N HN 0.242 nan 8.380 nan 0.000 0.512 32 D N 1.257 121.693 120.400 0.059 0.000 2.328 32 D HA -0.024 4.622 4.640 0.011 0.000 0.226 32 D C -0.110 176.244 176.300 0.090 0.000 1.066 32 D CA -0.273 53.776 54.000 0.080 0.000 0.861 32 D CB -0.274 40.553 40.800 0.044 0.000 0.912 32 D HN 0.518 nan 8.370 nan 0.000 0.521 33 D N 0.255 120.719 120.400 0.107 0.000 2.493 33 D HA -0.099 4.547 4.640 0.011 0.000 0.240 33 D C 1.370 177.751 176.300 0.136 0.000 1.142 33 D CA -0.383 53.689 54.000 0.121 0.000 0.872 33 D CB 0.706 41.588 40.800 0.136 0.000 1.173 33 D HN -0.045 nan 8.370 nan 0.000 0.467 34 L N 4.644 125.904 121.223 0.060 0.000 1.990 34 L HA -0.203 4.144 4.340 0.011 0.000 0.213 34 L C 1.630 178.441 176.870 -0.099 0.000 1.072 34 L CA 2.072 56.878 54.840 -0.057 0.000 0.755 34 L CB -0.965 40.987 42.059 -0.178 0.000 0.889 34 L HN 0.688 nan 8.230 nan 0.000 0.432 35 H N -2.189 116.924 119.070 0.072 0.000 2.387 35 H HA -0.163 4.400 4.556 0.011 0.000 0.299 35 H C 1.773 177.150 175.328 0.081 0.000 1.090 35 H CA 2.123 58.209 56.048 0.063 0.000 1.332 35 H CB -0.325 29.475 29.762 0.064 0.000 1.386 35 H HN 0.443 nan 8.280 nan 0.000 0.516 36 F N 1.491 121.501 119.950 0.100 0.000 2.146 36 F HA -0.179 4.354 4.527 0.010 0.000 0.298 36 F C 2.122 177.939 175.800 0.028 0.000 1.096 36 F CA 1.082 59.116 58.000 0.057 0.000 1.275 36 F CB -0.039 38.987 39.000 0.042 0.000 1.008 36 F HN 0.038 nan 8.300 nan 0.000 0.480 37 Q N 0.528 120.333 119.800 0.008 0.000 2.124 37 Q HA -0.174 4.173 4.340 0.011 0.000 0.202 37 Q C 2.463 178.375 176.000 -0.147 0.000 0.977 37 Q CA 1.939 57.690 55.803 -0.087 0.000 0.850 37 Q CB -0.482 28.261 28.738 0.008 0.000 0.901 37 Q HN 0.531 nan 8.270 nan 0.000 0.429 38 I N 0.101 120.605 120.570 -0.109 0.000 2.233 38 I HA -0.254 3.922 4.170 0.011 0.000 0.243 38 I C 2.497 178.544 176.117 -0.116 0.000 1.093 38 I CA 0.995 62.238 61.300 -0.094 0.000 1.380 38 I CB -0.216 37.745 38.000 -0.065 0.000 1.067 38 I HN 0.113 nan 8.210 nan 0.000 0.413 39 R N 0.825 121.242 120.500 -0.138 0.000 2.081 39 R HA -0.115 4.232 4.340 0.011 0.000 0.235 39 R C 2.428 178.585 176.300 -0.238 0.000 1.131 39 R CA 1.490 57.499 56.100 -0.151 0.000 0.960 39 R CB -0.501 29.729 30.300 -0.118 0.000 0.856 39 R HN 0.363 nan 8.270 nan 0.000 0.436 40 A N 0.425 122.987 122.820 -0.430 0.000 1.930 40 A HA -0.122 4.205 4.320 0.011 0.000 0.217 40 A C 2.141 179.600 177.584 -0.209 0.000 1.175 40 A CA 1.717 53.508 52.037 -0.410 0.000 0.627 40 A CB -0.612 18.000 19.000 -0.645 0.000 0.815 40 A HN 0.244 nan 8.150 nan 0.000 0.443 41 T N -0.407 114.044 114.554 -0.171 0.000 2.737 41 T HA -0.106 4.251 4.350 0.011 0.000 0.265 41 T C 1.903 176.557 174.700 -0.077 0.000 1.038 41 T CA 1.526 63.566 62.100 -0.100 0.000 1.144 41 T CB -0.418 68.402 68.868 -0.080 0.000 0.866 41 T HN 0.140 nan 8.240 nan 0.000 0.434 42 V N 1.501 121.368 119.914 -0.078 0.000 2.287 42 V HA -0.160 3.967 4.120 0.011 0.000 0.248 42 V C 2.379 178.443 176.094 -0.050 0.000 1.053 42 V CA 1.629 63.897 62.300 -0.055 0.000 1.027 42 V CB -0.562 31.232 31.823 -0.049 0.000 0.646 42 V HN 0.490 nan 8.190 nan 0.000 0.447 43 I N -0.306 120.227 120.570 -0.063 0.000 2.353 43 I HA -0.220 3.956 4.170 0.011 0.000 0.248 43 I C 2.525 178.620 176.117 -0.037 0.000 1.119 43 I CA 1.634 62.906 61.300 -0.047 0.000 1.417 43 I CB -0.407 37.560 38.000 -0.055 0.000 1.078 43 I HN 0.293 nan 8.210 nan 0.000 0.421 44 K N 1.290 121.662 120.400 -0.048 0.000 2.097 44 K HA -0.251 4.076 4.320 0.011 0.000 0.205 44 K C 2.030 178.619 176.600 -0.019 0.000 1.050 44 K CA 1.591 57.860 56.287 -0.030 0.000 0.938 44 K CB 0.039 32.517 32.500 -0.036 0.000 0.718 44 K HN 0.069 nan 8.250 nan 0.000 0.442 45 E N 0.863 121.048 120.200 -0.026 0.000 2.077 45 E HA -0.205 4.152 4.350 0.011 0.000 0.193 45 E C 1.972 178.563 176.600 -0.014 0.000 0.989 45 E CA 1.708 58.096 56.400 -0.019 0.000 0.800 45 E CB 0.067 29.753 29.700 -0.023 0.000 0.746 45 E HN 0.398 nan 8.360 nan 0.000 0.452 46 Q N -0.663 119.127 119.800 -0.017 0.000 2.079 46 Q HA -0.102 4.244 4.340 0.011 0.000 0.200 46 Q C 2.130 178.127 176.000 -0.005 0.000 0.974 46 Q CA 1.199 56.993 55.803 -0.014 0.000 0.840 46 Q CB -0.006 28.723 28.738 -0.015 0.000 0.898 46 Q HN 0.082 nan 8.270 nan 0.000 0.430 47 R N 0.360 120.862 120.500 0.003 0.000 2.090 47 R HA 0.023 4.370 4.340 0.011 0.000 0.228 47 R C 2.035 178.351 176.300 0.027 0.000 1.110 47 R CA 1.210 57.322 56.100 0.020 0.000 0.973 47 R CB -1.105 29.209 30.300 0.023 0.000 0.869 47 R HN 0.264 nan 8.270 nan 0.000 0.440 48 A N 1.273 124.103 122.820 0.017 0.000 1.902 48 A HA -0.189 4.138 4.320 0.011 0.000 0.217 48 A C 2.181 179.778 177.584 0.020 0.000 1.181 48 A CA 1.675 53.725 52.037 0.022 0.000 0.623 48 A CB -0.335 18.673 19.000 0.013 0.000 0.818 48 A HN 0.293 nan 8.150 nan 0.000 0.443 49 E N 0.283 120.488 120.200 0.007 0.000 2.077 49 E HA -0.133 4.223 4.350 0.011 0.000 0.193 49 E C 1.798 178.399 176.600 0.000 0.000 0.989 49 E CA 1.310 57.712 56.400 0.002 0.000 0.800 49 E CB -0.438 29.254 29.700 -0.013 0.000 0.746 49 E HN 0.587 nan 8.360 nan 0.000 0.452 50 L N -0.139 121.075 121.223 -0.014 0.000 2.046 50 L HA -0.138 4.209 4.340 0.011 0.000 0.208 50 L C 2.518 179.356 176.870 -0.055 0.000 1.077 50 L CA 1.122 55.922 54.840 -0.066 0.000 0.747 50 L CB -0.584 41.463 42.059 -0.020 0.000 0.896 50 L HN 0.237 nan 8.230 nan 0.000 0.432 51 A N 0.175 123.033 122.820 0.064 0.000 1.902 51 A HA -0.236 4.091 4.320 0.011 0.000 0.217 51 A C 2.317 179.954 177.584 0.087 0.000 1.181 51 A CA 1.797 53.909 52.037 0.125 0.000 0.623 51 A CB -0.355 18.703 19.000 0.096 0.000 0.818 51 A HN 0.329 nan 8.150 nan 0.000 0.443 52 K N -1.533 118.899 120.400 0.052 0.000 2.097 52 K HA -0.181 4.145 4.320 0.011 0.000 0.206 52 K C 2.085 178.713 176.600 0.046 0.000 1.049 52 K CA 1.554 57.866 56.287 0.042 0.000 0.933 52 K CB -0.332 32.184 32.500 0.027 0.000 0.717 52 K HN 0.729 nan 8.250 nan 0.000 0.442 53 H N 0.772 119.806 119.070 -0.060 0.000 2.319 53 H HA -0.131 4.432 4.556 0.012 0.000 0.299 53 H C 1.944 177.259 175.328 -0.021 0.000 1.092 53 H CA 1.847 57.847 56.048 -0.079 0.000 1.302 53 H CB -0.016 29.629 29.762 -0.195 0.000 1.373 53 H HN 0.256 nan 8.280 nan 0.000 0.497 54 H N -0.093 118.952 119.070 -0.042 0.000 2.387 54 H HA -0.083 4.479 4.556 0.010 0.000 0.299 54 H C 2.599 177.895 175.328 -0.053 0.000 1.090 54 H CA 1.437 57.434 56.048 -0.084 0.000 1.332 54 H CB -0.266 29.488 29.762 -0.013 0.000 1.386 54 H HN 0.371 nan 8.280 nan 0.000 0.516 55 L N 0.373 121.660 121.223 0.107 0.000 2.056 55 L HA -0.151 4.196 4.340 0.011 0.000 0.207 55 L C 2.157 179.120 176.870 0.154 0.000 1.078 55 L CA 1.005 55.911 54.840 0.110 0.000 0.749 55 L CB -0.263 41.844 42.059 0.080 0.000 0.901 55 L HN 0.100 nan 8.230 nan 0.000 0.433 56 D N -0.151 120.306 120.400 0.095 0.000 2.123 56 D HA -0.163 4.483 4.640 0.011 0.000 0.196 56 D C 2.305 178.763 176.300 0.263 0.000 0.992 56 D CA 1.112 55.219 54.000 0.179 0.000 0.833 56 D CB -0.206 40.655 40.800 0.101 0.000 0.954 56 D HN 0.087 nan 8.370 nan 0.000 0.455 57 V N 0.929 120.894 119.914 0.085 0.000 2.343 57 V HA -0.200 3.927 4.120 0.011 0.000 0.247 57 V C 2.619 178.848 176.094 0.225 0.000 1.051 57 V CA 1.040 63.417 62.300 0.129 0.000 1.036 57 V CB -0.401 31.445 31.823 0.037 0.000 0.654 57 V HN 0.203 nan 8.190 nan 0.000 0.451 58 L N -1.576 119.765 121.223 0.197 0.000 2.046 58 L HA -0.217 4.130 4.340 0.011 0.000 0.208 58 L C 2.318 179.381 176.870 0.321 0.000 1.077 58 L CA 2.247 57.153 54.840 0.111 0.000 0.747 58 L CB -0.558 41.535 42.059 0.057 0.000 0.896 58 L HN 0.540 nan 8.230 nan 0.000 0.432 59 W N 0.991 122.480 121.300 0.315 0.000 2.379 59 W HA -0.233 4.433 4.660 0.011 0.000 0.307 59 W C 2.922 179.688 176.519 0.411 0.000 1.200 59 W CA 1.921 59.546 57.345 0.466 0.000 1.297 59 W CB -0.190 29.471 29.460 0.335 0.000 1.140 59 W HN 0.228 nan 8.180 nan 0.000 0.507 60 S N -0.971 114.896 115.700 0.279 0.000 2.406 60 S HA -0.088 4.389 4.470 0.011 0.000 0.224 60 S C 1.282 175.899 174.600 0.027 0.000 1.030 60 S CA 1.438 59.636 58.200 -0.003 0.000 0.958 60 S CB -0.415 62.887 63.200 0.171 0.000 0.811 60 S HN 0.186 nan 8.310 nan 0.000 0.489 61 D N -0.357 120.111 120.400 0.113 0.000 2.490 61 D HA 0.173 4.820 4.640 0.011 0.000 0.244 61 D C 1.574 177.865 176.300 -0.015 0.000 0.979 61 D CA 0.644 54.715 54.000 0.118 0.000 0.924 61 D CB -0.537 40.431 40.800 0.281 0.000 1.075 61 D HN 0.432 nan 8.370 nan 0.000 0.488 62 Y N 0.857 120.947 120.300 -0.349 0.000 2.153 62 Y HA 0.075 4.630 4.550 0.010 0.000 0.289 62 Y C 0.195 175.801 175.900 -0.489 0.000 1.119 62 Y CA 0.580 58.197 58.100 -0.805 0.000 1.116 62 Y CB -0.316 37.328 38.460 -1.358 0.000 1.004 62 Y HN -0.271 nan 8.280 nan 0.000 0.501 63 F N 3.128 122.872 119.950 -0.344 0.000 2.538 63 F HA 0.192 4.727 4.527 0.013 0.000 0.371 63 F C 0.377 175.996 175.800 -0.302 0.000 1.087 63 F CA -0.142 57.597 58.000 -0.436 0.000 1.250 63 F CB 0.256 38.901 39.000 -0.592 0.000 1.110 63 F HN -0.072 nan 8.300 nan 0.000 0.570 64 K N 4.453 124.848 120.400 -0.008 0.000 2.258 64 K HA 0.362 4.688 4.320 0.011 0.000 0.236 64 K C -1.901 174.648 176.600 -0.085 0.000 1.008 64 K CA -1.934 54.279 56.287 -0.124 0.000 0.869 64 K CB 0.824 33.145 32.500 -0.298 0.000 1.171 64 K HN 0.080 nan 8.250 nan 0.000 0.447 65 P HA -0.136 nan 4.420 nan 0.000 0.217 65 P C -1.569 175.747 177.300 0.027 0.000 1.151 65 P CA 1.687 64.881 63.100 0.156 0.000 0.849 65 P CB -0.504 31.235 31.700 0.066 0.000 0.787 66 P HA -0.136 nan 4.420 nan 0.000 0.219 66 P C 1.122 178.342 177.300 -0.134 0.000 1.150 66 P CA 1.416 64.414 63.100 -0.170 0.000 0.814 66 P CB -0.419 31.121 31.700 -0.266 0.000 0.787 67 H N -2.358 116.642 119.070 -0.116 0.000 2.357 67 H HA -0.045 4.519 4.556 0.013 0.000 0.301 67 H C 1.474 176.711 175.328 -0.151 0.000 1.082 67 H CA 0.844 56.812 56.048 -0.134 0.000 1.342 67 H CB -0.585 29.009 29.762 -0.280 0.000 1.389 67 H HN 0.085 nan 8.280 nan 0.000 0.511 68 F N 0.881 120.858 119.950 0.045 0.000 2.293 68 F HA -0.099 4.432 4.527 0.007 0.000 0.300 68 F C 2.451 178.243 175.800 -0.013 0.000 1.086 68 F CA 1.088 59.040 58.000 -0.079 0.000 1.375 68 F CB -0.173 38.712 39.000 -0.192 0.000 1.045 68 F HN 0.270 nan 8.300 nan 0.000 0.516 69 E N 0.101 120.387 120.200 0.143 0.000 2.046 69 E HA -0.137 4.219 4.350 0.011 0.000 0.190 69 E C 2.165 178.762 176.600 -0.005 0.000 0.982 69 E CA 1.339 57.778 56.400 0.065 0.000 0.800 69 E CB -0.032 29.684 29.700 0.027 0.000 0.756 69 E HN 0.242 nan 8.360 nan 0.000 0.449 70 S N -0.481 115.189 115.700 -0.049 0.000 2.402 70 S HA -0.102 4.375 4.470 0.011 0.000 0.229 70 S C -0.103 174.203 174.600 -0.491 0.000 1.021 70 S CA 0.817 58.862 58.200 -0.258 0.000 0.974 70 S CB -0.096 62.928 63.200 -0.293 0.000 0.800 70 S HN 0.287 nan 8.310 nan 0.000 0.484 71 Y N 0.724 121.014 120.300 -0.017 0.000 2.787 71 Y HA 0.351 4.906 4.550 0.007 0.000 0.352 71 Y C -2.239 173.661 175.900 0.001 0.000 1.027 71 Y CA -2.484 55.598 58.100 -0.030 0.000 1.219 71 Y CB 0.947 39.347 38.460 -0.100 0.000 1.110 71 Y HN 0.071 nan 8.280 nan 0.000 0.614 72 P HA -0.180 nan 4.420 nan 0.000 0.225 72 P C 1.070 178.445 177.300 0.124 0.000 1.148 72 P CA 1.312 64.479 63.100 0.112 0.000 0.779 72 P CB 0.433 32.175 31.700 0.069 0.000 0.780 73 E N -0.242 120.029 120.200 0.119 0.000 2.447 73 E HA -0.035 4.322 4.350 0.011 0.000 0.195 73 E C 1.725 178.376 176.600 0.086 0.000 1.028 73 E CA 0.074 56.532 56.400 0.097 0.000 0.876 73 E CB -0.913 28.839 29.700 0.087 0.000 0.885 73 E HN 0.129 nan 8.360 nan 0.000 0.500 74 L N 1.948 123.223 121.223 0.086 0.000 2.042 74 L HA -0.182 4.165 4.340 0.011 0.000 0.210 74 L C 2.314 179.256 176.870 0.120 0.000 1.076 74 L CA 1.848 56.693 54.840 0.010 0.000 0.749 74 L CB -0.786 41.179 42.059 -0.157 0.000 0.893 74 L HN 0.146 nan 8.230 nan 0.000 0.432 75 H N -0.985 118.236 119.070 0.251 0.000 2.319 75 H HA -0.126 4.436 4.556 0.011 0.000 0.299 75 H C 2.126 177.462 175.328 0.013 0.000 1.092 75 H CA 2.055 58.228 56.048 0.207 0.000 1.302 75 H CB -0.672 29.157 29.762 0.111 0.000 1.373 75 H HN 0.355 nan 8.280 nan 0.000 0.497 76 T N 1.858 116.490 114.554 0.130 0.000 2.746 76 T HA -0.133 4.224 4.350 0.011 0.000 0.267 76 T C 2.220 176.860 174.700 -0.100 0.000 1.039 76 T CA 1.111 63.209 62.100 -0.003 0.000 1.142 76 T CB -0.480 68.394 68.868 0.009 0.000 0.866 76 T HN 0.068 nan 8.240 nan 0.000 0.444 77 L N 1.396 122.572 121.223 -0.079 0.000 2.012 77 L HA -0.045 4.302 4.340 0.011 0.000 0.210 77 L C 2.414 179.157 176.870 -0.213 0.000 1.073 77 L CA 1.624 56.363 54.840 -0.168 0.000 0.748 77 L CB -0.797 41.221 42.059 -0.069 0.000 0.891 77 L HN 0.101 nan 8.230 nan 0.000 0.431 78 V N 0.026 119.879 119.914 -0.103 0.000 2.427 78 V HA -0.246 3.880 4.120 0.011 0.000 0.248 78 V C 2.483 178.450 176.094 -0.212 0.000 1.051 78 V CA 1.839 64.078 62.300 -0.102 0.000 1.048 78 V CB -1.006 30.821 31.823 0.007 0.000 0.666 78 V HN 0.602 nan 8.190 nan 0.000 0.456 79 N N 0.325 118.875 118.700 -0.251 0.000 2.166 79 N HA -0.196 4.551 4.740 0.011 0.000 0.186 79 N C 1.857 177.227 175.510 -0.233 0.000 1.019 79 N CA 1.595 54.484 53.050 -0.268 0.000 0.856 79 N CB 0.091 38.435 38.487 -0.239 0.000 0.993 79 N HN 0.620 nan 8.380 nan 0.000 0.426 80 E N 0.379 120.395 120.200 -0.307 0.000 2.106 80 E HA -0.109 4.248 4.350 0.011 0.000 0.192 80 E C 2.020 178.398 176.600 -0.369 0.000 0.984 80 E CA 0.924 57.083 56.400 -0.403 0.000 0.806 80 E CB -0.085 29.161 29.700 -0.757 0.000 0.750 80 E HN 0.396 nan 8.360 nan 0.000 0.458 81 A N 1.326 123.924 122.820 -0.370 0.000 1.877 81 A HA -0.169 4.158 4.320 0.011 0.000 0.216 81 A C 2.578 180.161 177.584 -0.002 0.000 1.186 81 A CA 1.794 53.790 52.037 -0.068 0.000 0.620 81 A CB -0.919 18.073 19.000 -0.014 0.000 0.822 81 A HN 0.234 nan 8.150 nan 0.000 0.443 82 V N -2.237 117.640 119.914 -0.063 0.000 2.515 82 V HA -0.156 3.971 4.120 0.011 0.000 0.250 82 V C 1.979 178.055 176.094 -0.030 0.000 1.058 82 V CA 2.226 64.501 62.300 -0.042 0.000 1.064 82 V CB -0.853 30.921 31.823 -0.082 0.000 0.675 82 V HN 0.474 nan 8.190 nan 0.000 0.461 83 K N 1.025 121.396 120.400 -0.048 0.000 2.155 83 K HA 0.132 4.459 4.320 0.011 0.000 0.203 83 K C 2.389 179.003 176.600 0.023 0.000 1.052 83 K CA 1.294 57.566 56.287 -0.024 0.000 0.948 83 K CB -0.415 32.059 32.500 -0.043 0.000 0.728 83 K HN 0.579 nan 8.250 nan 0.000 0.448 84 A N 1.156 124.016 122.820 0.068 0.000 1.969 84 A HA -0.102 4.225 4.320 0.011 0.000 0.218 84 A C 2.020 179.648 177.584 0.073 0.000 1.169 84 A CA 1.122 53.232 52.037 0.120 0.000 0.635 84 A CB -0.448 18.707 19.000 0.260 0.000 0.810 84 A HN 0.152 nan 8.150 nan 0.000 0.445 85 L N -0.738 120.519 121.223 0.057 0.000 2.109 85 L HA -0.110 4.237 4.340 0.011 0.000 0.207 85 L C 2.780 179.664 176.870 0.023 0.000 1.086 85 L CA 1.224 56.088 54.840 0.040 0.000 0.760 85 L CB -0.301 41.781 42.059 0.038 0.000 0.910 85 L HN 0.301 nan 8.230 nan 0.000 0.437 86 S N -0.097 115.612 115.700 0.014 0.000 2.382 86 S HA -0.150 4.327 4.470 0.011 0.000 0.228 86 S C 2.174 176.779 174.600 0.008 0.000 1.027 86 S CA 1.175 59.378 58.200 0.005 0.000 0.991 86 S CB -0.204 62.993 63.200 -0.004 0.000 0.823 86 S HN 0.497 nan 8.310 nan 0.000 0.469 87 A N 1.389 124.219 122.820 0.017 0.000 1.930 87 A HA 0.161 4.488 4.320 0.011 0.000 0.217 87 A C 2.311 179.904 177.584 0.014 0.000 1.175 87 A CA 1.576 53.623 52.037 0.017 0.000 0.627 87 A CB -0.919 18.097 19.000 0.027 0.000 0.815 87 A HN 0.506 nan 8.150 nan 0.000 0.443 88 A N -0.225 122.607 122.820 0.018 0.000 1.969 88 A HA -0.108 4.219 4.320 0.011 0.000 0.218 88 A C 2.067 179.655 177.584 0.006 0.000 1.169 88 A CA 1.637 53.682 52.037 0.014 0.000 0.635 88 A CB -0.373 18.639 19.000 0.019 0.000 0.810 88 A HN 0.530 nan 8.150 nan 0.000 0.445 89 K N -0.301 120.102 120.400 0.005 0.000 2.063 89 K HA -0.091 4.236 4.320 0.011 0.000 0.208 89 K C 1.844 178.440 176.600 -0.006 0.000 1.048 89 K CA 1.249 57.535 56.287 -0.003 0.000 0.928 89 K CB -0.260 32.238 32.500 -0.003 0.000 0.713 89 K HN 0.428 nan 8.250 nan 0.000 0.442 90 A N 0.610 123.428 122.820 -0.003 0.000 2.259 90 A HA 0.050 4.377 4.320 0.011 0.000 0.208 90 A C 0.603 178.185 177.584 -0.003 0.000 1.201 90 A CA 0.130 52.165 52.037 -0.004 0.000 0.824 90 A CB 0.112 19.111 19.000 -0.002 0.000 0.838 90 A HN 0.141 nan 8.150 nan 0.000 0.485 91 S N -1.684 114.015 115.700 -0.001 0.000 2.569 91 S HA 0.465 4.942 4.470 0.011 0.000 0.280 91 S C 0.691 175.291 174.600 0.001 0.000 1.111 91 S CA 0.318 58.518 58.200 0.001 0.000 0.887 91 S CB 1.524 64.727 63.200 0.004 0.000 1.095 91 S HN 0.515 nan 8.310 nan 0.000 0.476 92 T N -0.712 113.845 114.554 0.004 0.000 3.054 92 T HA 0.252 4.609 4.350 0.011 0.000 0.255 92 T C -0.021 174.687 174.700 0.014 0.000 1.035 92 T CA -0.177 61.928 62.100 0.009 0.000 0.941 92 T CB -0.151 68.725 68.868 0.013 0.000 1.026 92 T HN 0.466 nan 8.240 nan 0.000 0.533 93 D N 2.941 123.348 120.400 0.010 0.000 2.336 93 D HA 0.262 4.909 4.640 0.011 0.000 0.249 93 D C -1.694 174.611 176.300 0.009 0.000 1.213 93 D CA -2.520 51.486 54.000 0.010 0.000 0.870 93 D CB 1.856 42.660 40.800 0.006 0.000 1.076 93 D HN 0.007 nan 8.370 nan 0.000 0.483 94 P HA -0.129 nan 4.420 nan 0.000 0.220 94 P C 0.886 178.187 177.300 0.002 0.000 1.144 94 P CA 1.000 64.106 63.100 0.009 0.000 0.800 94 P CB 0.200 31.907 31.700 0.012 0.000 0.772 95 A N -0.308 122.511 122.820 -0.001 0.000 1.972 95 A HA -0.179 4.148 4.320 0.011 0.000 0.219 95 A C 2.229 179.806 177.584 -0.012 0.000 1.169 95 A CA 2.325 54.356 52.037 -0.010 0.000 0.635 95 A CB -1.847 17.147 19.000 -0.010 0.000 0.810 95 A HN 0.352 nan 8.150 nan 0.000 0.446 96 T N -2.740 111.813 114.554 -0.003 0.000 2.777 96 T HA 0.030 4.387 4.350 0.011 0.000 0.266 96 T C 1.943 176.646 174.700 0.005 0.000 1.040 96 T CA 1.476 63.578 62.100 0.003 0.000 1.141 96 T CB -0.952 67.922 68.868 0.010 0.000 0.868 96 T HN 0.383 nan 8.240 nan 0.000 0.444 97 G N 0.992 109.795 108.800 0.006 0.000 2.422 97 G HA2 -0.233 3.734 3.960 0.011 0.000 0.218 97 G HA3 -0.233 3.734 3.960 0.011 0.000 0.218 97 G C 1.661 176.562 174.900 0.001 0.000 1.146 97 G CA 0.988 46.094 45.100 0.010 0.000 0.769 97 G HN 0.532 nan 8.290 nan 0.000 0.547 98 Q N 0.492 120.286 119.800 -0.011 0.000 2.119 98 Q HA -0.024 4.322 4.340 0.011 0.000 0.201 98 Q C 2.361 178.325 176.000 -0.059 0.000 0.972 98 Q CA 1.707 57.493 55.803 -0.027 0.000 0.847 98 Q CB -0.260 28.460 28.738 -0.029 0.000 0.903 98 Q HN 0.420 nan 8.270 nan 0.000 0.433 99 K N -0.350 120.007 120.400 -0.071 0.000 2.057 99 K HA 0.002 4.329 4.320 0.011 0.000 0.206 99 K C 1.777 178.294 176.600 -0.138 0.000 1.050 99 K CA 1.389 57.583 56.287 -0.154 0.000 0.935 99 K CB -0.601 31.830 32.500 -0.116 0.000 0.715 99 K HN 0.236 nan 8.250 nan 0.000 0.439 100 A N 0.561 123.382 122.820 0.002 0.000 1.902 100 A HA -0.097 4.230 4.320 0.011 0.000 0.217 100 A C 2.168 179.795 177.584 0.071 0.000 1.181 100 A CA 1.490 53.584 52.037 0.095 0.000 0.623 100 A CB -0.688 18.361 19.000 0.082 0.000 0.818 100 A HN 0.316 nan 8.150 nan 0.000 0.443 101 L N -0.388 120.847 121.223 0.021 0.000 2.083 101 L HA -0.206 4.140 4.340 0.011 0.000 0.209 101 L C 2.054 178.928 176.870 0.006 0.000 1.083 101 L CA 1.397 56.248 54.840 0.019 0.000 0.752 101 L CB -0.623 41.439 42.059 0.005 0.000 0.899 101 L HN 0.323 nan 8.230 nan 0.000 0.433 102 D N -0.812 119.551 120.400 -0.061 0.000 2.117 102 D HA -0.210 4.437 4.640 0.011 0.000 0.197 102 D C 2.079 178.365 176.300 -0.024 0.000 0.987 102 D CA 1.464 55.406 54.000 -0.096 0.000 0.829 102 D CB -0.216 40.446 40.800 -0.230 0.000 0.961 102 D HN 0.271 nan 8.370 nan 0.000 0.460 103 Y N 0.849 121.160 120.300 0.019 0.000 2.200 103 Y HA -0.005 4.559 4.550 0.023 0.000 0.290 103 Y C 2.458 178.373 175.900 0.025 0.000 1.137 103 Y CA 0.048 58.160 58.100 0.020 0.000 1.163 103 Y CB -0.653 37.816 38.460 0.015 0.000 0.988 103 Y HN -0.029 nan 8.280 nan 0.000 0.518 104 I N -0.545 120.137 120.570 0.186 0.000 2.286 104 I HA -0.329 3.848 4.170 0.011 0.000 0.248 104 I C 2.490 178.664 176.117 0.095 0.000 1.115 104 I CA 1.259 62.627 61.300 0.114 0.000 1.392 104 I CB -0.525 37.522 38.000 0.079 0.000 1.065 104 I HN 0.153 nan 8.210 nan 0.000 0.418 105 A N -0.003 122.869 122.820 0.087 0.000 1.969 105 A HA -0.224 4.102 4.320 0.011 0.000 0.218 105 A C 2.228 179.871 177.584 0.098 0.000 1.169 105 A CA 1.375 53.461 52.037 0.081 0.000 0.635 105 A CB -0.438 18.595 19.000 0.055 0.000 0.810 105 A HN 0.478 nan 8.150 nan 0.000 0.445 106 Q N -0.670 119.196 119.800 0.110 0.000 2.123 106 Q HA 0.032 4.379 4.340 0.011 0.000 0.199 106 Q C 1.900 177.952 176.000 0.086 0.000 0.966 106 Q CA 1.157 57.023 55.803 0.106 0.000 0.845 106 Q CB -0.200 28.621 28.738 0.139 0.000 0.907 106 Q HN 0.728 nan 8.270 nan 0.000 0.439 107 I N 0.703 121.330 120.570 0.095 0.000 2.252 107 I HA -0.251 3.925 4.170 0.011 0.000 0.245 107 I C 1.937 178.128 176.117 0.123 0.000 1.102 107 I CA 1.305 62.658 61.300 0.088 0.000 1.385 107 I CB -0.155 37.909 38.000 0.108 0.000 1.064 107 I HN 0.209 nan 8.210 nan 0.000 0.414 108 D N 1.034 121.503 120.400 0.115 0.000 2.123 108 D HA -0.277 4.370 4.640 0.011 0.000 0.196 108 D C 2.198 178.673 176.300 0.291 0.000 0.992 108 D CA 1.495 55.593 54.000 0.164 0.000 0.833 108 D CB 0.042 40.949 40.800 0.179 0.000 0.954 108 D HN 0.119 nan 8.370 nan 0.000 0.455 109 K N -0.023 120.503 120.400 0.211 0.000 2.026 109 K HA -0.129 4.198 4.320 0.011 0.000 0.208 109 K C 2.156 178.837 176.600 0.135 0.000 1.048 109 K CA 1.306 57.712 56.287 0.198 0.000 0.929 109 K CB -0.184 32.392 32.500 0.127 0.000 0.713 109 K HN 0.234 nan 8.250 nan 0.000 0.439 110 I N 0.444 121.024 120.570 0.016 0.000 2.252 110 I HA -0.229 3.948 4.170 0.011 0.000 0.245 110 I C 2.189 178.244 176.117 -0.102 0.000 1.102 110 I CA 0.925 62.096 61.300 -0.216 0.000 1.385 110 I CB -0.299 37.400 38.000 -0.501 0.000 1.064 110 I HN 0.193 nan 8.210 nan 0.000 0.414 111 F N 1.079 120.966 119.950 -0.104 0.000 2.065 111 F HA -0.277 4.254 4.527 0.006 0.000 0.298 111 F C 2.064 177.623 175.800 -0.402 0.000 1.112 111 F CA 1.795 59.614 58.000 -0.302 0.000 1.212 111 F CB -0.578 38.070 39.000 -0.587 0.000 0.975 111 F HN -0.002 nan 8.300 nan 0.000 0.476 112 W N 0.859 122.169 121.300 0.015 0.000 2.425 112 W HA -0.064 4.597 4.660 0.002 0.000 0.277 112 W C 2.373 178.836 176.519 -0.093 0.000 1.231 112 W CA 1.123 58.425 57.345 -0.073 0.000 1.248 112 W CB -0.416 29.082 29.460 0.063 0.000 1.117 112 W HN 0.082 nan 8.180 nan 0.000 0.568 113 E N -0.460 119.810 120.200 0.117 0.000 2.106 113 E HA -0.190 4.167 4.350 0.011 0.000 0.192 113 E C 2.202 178.842 176.600 0.066 0.000 0.984 113 E CA 1.853 58.323 56.400 0.116 0.000 0.806 113 E CB -0.369 29.427 29.700 0.161 0.000 0.750 113 E HN 0.279 nan 8.360 nan 0.000 0.458 114 T N -0.666 113.855 114.554 -0.055 0.000 3.007 114 T HA -0.023 4.334 4.350 0.011 0.000 0.270 114 T C 1.651 176.302 174.700 -0.081 0.000 1.107 114 T CA 0.527 62.594 62.100 -0.054 0.000 1.118 114 T CB 0.094 68.807 68.868 -0.258 0.000 0.889 114 T HN -0.124 nan 8.240 nan 0.000 0.506 115 K N 1.171 121.475 120.400 -0.161 0.000 2.365 115 K HA 0.195 4.521 4.320 0.011 0.000 0.197 115 K C 2.059 178.685 176.600 0.043 0.000 1.042 115 K CA 0.540 56.774 56.287 -0.088 0.000 0.987 115 K CB 0.034 32.489 32.500 -0.075 0.000 0.779 115 K HN 0.476 nan 8.250 nan 0.000 0.484 116 K N 0.408 120.849 120.400 0.068 0.000 2.186 116 K HA 0.091 4.418 4.320 0.011 0.000 0.202 116 K C 1.164 177.800 176.600 0.060 0.000 1.052 116 K CA 0.337 56.670 56.287 0.076 0.000 0.965 116 K CB 0.194 32.746 32.500 0.087 0.000 0.746 116 K HN -0.001 nan 8.250 nan 0.000 0.457 117 A N 0.000 122.858 122.820 0.063 0.000 2.254 117 A HA 0.000 4.327 4.320 0.011 0.000 0.244 117 A CA 0.000 52.072 52.037 0.058 0.000 0.836 117 A CB 0.000 19.047 19.000 0.079 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486