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 1q0m_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 0.000 175.291 175.328 -0.062 0.000 0.993 1 H CA 0.000 55.843 56.048 -0.343 0.000 1.023 1 H CB 0.000 29.642 29.762 -0.199 0.000 1.292 2 C N -0.005 119.037 119.300 -0.431 0.000 2.791 2 C HA 0.313 4.773 4.460 -0.000 0.000 0.270 2 C C 0.936 175.883 174.990 -0.072 0.000 1.257 2 C CA 0.475 59.359 59.018 -0.224 0.000 1.699 2 C CB -0.276 27.276 27.740 -0.312 0.000 1.904 2 C HN 0.563 nan 8.230 nan 0.000 0.603 3 D N -0.839 119.539 120.400 -0.037 0.000 3.090 3 D HA -0.164 4.476 4.640 -0.000 0.000 0.215 3 D C 0.590 176.892 176.300 0.002 0.000 1.140 3 D CA 0.909 54.924 54.000 0.025 0.000 0.937 3 D CB -1.397 39.433 40.800 0.051 0.000 1.108 3 D HN 0.516 nan 8.370 nan 0.000 0.420 4 L N 0.659 121.861 121.223 -0.035 0.000 2.027 4 L HA 0.173 4.513 4.340 -0.000 0.000 0.206 4 L C -1.016 175.851 176.870 -0.005 0.000 1.074 4 L CA 1.471 56.295 54.840 -0.027 0.000 0.745 4 L CB -1.176 40.853 42.059 -0.050 0.000 0.898 4 L HN 0.173 nan 8.230 nan 0.000 0.433 5 P HA 0.163 nan 4.420 nan 0.000 0.282 5 P C 0.317 177.593 177.300 -0.040 0.000 1.259 5 P CA -0.122 62.977 63.100 -0.002 0.000 0.826 5 P CB 1.431 33.171 31.700 0.067 0.000 1.064 6 C N -2.005 117.227 119.300 -0.113 0.000 2.735 6 C HA 0.528 4.988 4.460 -0.000 0.000 0.271 6 C C 1.590 176.531 174.990 -0.082 0.000 1.281 6 C CA 0.443 59.388 59.018 -0.121 0.000 1.719 6 C CB -1.102 26.513 27.740 -0.208 0.000 2.024 6 C HN 0.809 nan 8.230 nan 0.000 0.566 7 G N 0.779 109.537 108.800 -0.071 0.000 2.159 7 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.256 7 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.256 7 G C -0.129 174.789 174.900 0.030 0.000 0.977 7 G CA 0.342 45.477 45.100 0.060 0.000 0.652 7 G HN 0.913 nan 8.290 nan 0.000 0.531 8 V N 0.822 120.629 119.914 -0.179 0.000 2.357 8 V HA 0.731 4.851 4.120 -0.000 0.000 0.284 8 V C -0.389 175.575 176.094 -0.218 0.000 1.018 8 V CA -0.689 61.565 62.300 -0.076 0.000 0.841 8 V CB 0.826 32.651 31.823 0.003 0.000 0.991 8 V HN 0.276 nan 8.190 nan 0.000 0.437 9 Y N 2.159 122.494 120.300 0.058 0.000 2.553 9 Y HA 0.731 5.281 4.550 -0.000 0.000 0.347 9 Y C -0.337 175.360 175.900 -0.338 0.000 1.019 9 Y CA -1.046 56.976 58.100 -0.131 0.000 1.032 9 Y CB 2.393 40.728 38.460 -0.209 0.000 1.284 9 Y HN 0.539 nan 8.280 nan 0.000 0.466 10 D N 1.777 121.919 120.400 -0.430 0.000 2.614 10 D HA 0.223 4.863 4.640 -0.000 0.000 0.203 10 D C -2.599 173.341 176.300 -0.601 0.000 1.312 10 D CA -1.574 52.080 54.000 -0.576 0.000 0.889 10 D CB 2.558 43.250 40.800 -0.180 0.000 1.615 10 D HN 0.129 nan 8.370 nan 0.000 0.567 11 P HA -0.014 nan 4.420 nan 0.000 0.226 11 P C 1.049 178.201 177.300 -0.246 0.000 1.146 11 P CA 0.831 63.648 63.100 -0.472 0.000 0.773 11 P CB 0.300 31.730 31.700 -0.450 0.000 0.772 12 A N -0.290 122.415 122.820 -0.193 0.000 2.019 12 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 12 A C 2.188 179.665 177.584 -0.178 0.000 1.164 12 A CA 1.396 53.365 52.037 -0.114 0.000 0.644 12 A CB -0.943 18.023 19.000 -0.057 0.000 0.805 12 A HN 0.230 nan 8.150 nan 0.000 0.449 13 Q N -0.634 118.978 119.800 -0.313 0.000 2.050 13 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 13 Q C 2.497 178.271 176.000 -0.377 0.000 0.980 13 Q CA 1.519 57.017 55.803 -0.508 0.000 0.840 13 Q CB -0.391 27.781 28.738 -0.943 0.000 0.898 13 Q HN 0.690 nan 8.270 nan 0.000 0.424 14 A N 1.342 124.026 122.820 -0.226 0.000 1.898 14 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 14 A C 2.064 179.654 177.584 0.010 0.000 1.181 14 A CA 1.525 53.570 52.037 0.013 0.000 0.620 14 A CB -0.545 18.474 19.000 0.032 0.000 0.819 14 A HN 0.252 nan 8.150 nan 0.000 0.442 15 R N -0.111 120.370 120.500 -0.032 0.000 2.083 15 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 15 R C 1.925 178.224 176.300 -0.001 0.000 1.137 15 R CA 1.933 58.030 56.100 -0.006 0.000 0.951 15 R CB -0.459 29.835 30.300 -0.010 0.000 0.851 15 R HN 0.547 nan 8.270 nan 0.000 0.434 16 I N 0.982 121.539 120.570 -0.021 0.000 2.208 16 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 16 I C 2.167 178.294 176.117 0.017 0.000 1.097 16 I CA 1.176 62.471 61.300 -0.008 0.000 1.363 16 I CB -0.336 37.648 38.000 -0.028 0.000 1.051 16 I HN 0.227 nan 8.210 nan 0.000 0.413 17 E N 1.024 121.246 120.200 0.038 0.000 2.106 17 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 17 E C 2.354 178.984 176.600 0.050 0.000 0.984 17 E CA 1.389 57.828 56.400 0.064 0.000 0.806 17 E CB -0.284 29.491 29.700 0.126 0.000 0.750 17 E HN 0.502 nan 8.360 nan 0.000 0.458 18 A N 1.356 124.205 122.820 0.048 0.000 1.969 18 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 18 A C 2.008 179.612 177.584 0.032 0.000 1.169 18 A CA 1.323 53.385 52.037 0.042 0.000 0.635 18 A CB -0.367 18.661 19.000 0.046 0.000 0.810 18 A HN 0.199 nan 8.150 nan 0.000 0.445 19 E N -0.229 119.987 120.200 0.027 0.000 2.106 19 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 19 E C 2.215 178.829 176.600 0.024 0.000 0.984 19 E CA 1.176 57.589 56.400 0.022 0.000 0.806 19 E CB -0.122 29.588 29.700 0.016 0.000 0.750 19 E HN 0.563 nan 8.360 nan 0.000 0.458 20 S N 0.395 116.110 115.700 0.026 0.000 2.383 20 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 20 S C 2.188 176.803 174.600 0.024 0.000 1.026 20 S CA 0.685 58.901 58.200 0.026 0.000 0.981 20 S CB -0.080 63.135 63.200 0.026 0.000 0.818 20 S HN 0.060 nan 8.310 nan 0.000 0.472 21 V N 2.004 121.932 119.914 0.024 0.000 2.255 21 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 21 V C 2.427 178.533 176.094 0.020 0.000 1.051 21 V CA 1.924 64.236 62.300 0.019 0.000 1.018 21 V CB -0.503 31.334 31.823 0.023 0.000 0.641 21 V HN 0.444 nan 8.190 nan 0.000 0.445 22 K N -0.032 120.382 120.400 0.024 0.000 2.057 22 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 22 K C 2.207 178.824 176.600 0.028 0.000 1.050 22 K CA 1.399 57.700 56.287 0.024 0.000 0.935 22 K CB -0.307 32.207 32.500 0.022 0.000 0.715 22 K HN 0.422 nan 8.250 nan 0.000 0.439 23 A N 1.384 124.222 122.820 0.030 0.000 1.908 23 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 23 A C 2.051 179.666 177.584 0.052 0.000 1.181 23 A CA 1.459 53.519 52.037 0.038 0.000 0.627 23 A CB -0.541 18.481 19.000 0.036 0.000 0.818 23 A HN 0.344 nan 8.150 nan 0.000 0.445 24 I N -0.657 119.939 120.570 0.043 0.000 2.252 24 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 24 I C 2.760 178.905 176.117 0.047 0.000 1.102 24 I CA 1.432 62.758 61.300 0.043 0.000 1.385 24 I CB -0.441 37.560 38.000 0.002 0.000 1.064 24 I HN 0.440 nan 8.210 nan 0.000 0.414 25 Q N 0.545 120.365 119.800 0.033 0.000 2.124 25 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 25 Q C 2.054 178.085 176.000 0.053 0.000 0.977 25 Q CA 1.525 57.348 55.803 0.033 0.000 0.850 25 Q CB -0.136 28.616 28.738 0.023 0.000 0.901 25 Q HN 0.563 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 -0.151 4.199 4.350 -0.000 0.000 0.192 26 E C 1.851 178.500 176.600 0.082 0.000 0.984 26 E CA 0.794 57.227 56.400 0.055 0.000 0.806 26 E CB 0.050 29.776 29.700 0.042 0.000 0.750 26 E HN 0.254 nan 8.360 nan 0.000 0.458 27 K N 0.323 120.797 120.400 0.122 0.000 2.148 27 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 27 K C 2.064 178.845 176.600 0.302 0.000 1.050 27 K CA 0.968 57.371 56.287 0.194 0.000 0.942 27 K CB -0.045 32.635 32.500 0.300 0.000 0.724 27 K HN 0.128 nan 8.250 nan 0.000 0.446 28 M N 0.205 119.965 119.600 0.268 0.000 2.358 28 M HA -0.102 4.378 4.480 -0.000 0.000 0.264 28 M C 2.106 178.508 176.300 0.171 0.000 1.064 28 M CA 1.118 56.574 55.300 0.260 0.000 1.093 28 M CB -0.116 32.540 32.600 0.092 0.000 1.401 28 M HN 0.155 nan 8.290 nan 0.000 0.440 29 A N -0.230 122.657 122.820 0.113 0.000 2.123 29 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 29 A C 1.993 179.610 177.584 0.054 0.000 1.152 29 A CA 1.196 53.275 52.037 0.069 0.000 0.728 29 A CB -0.347 18.682 19.000 0.047 0.000 0.814 29 A HN 0.445 nan 8.150 nan 0.000 0.464 30 A N -0.879 121.974 122.820 0.054 0.000 2.390 30 A HA 0.354 4.674 4.320 -0.000 0.000 0.232 30 A C 0.346 177.910 177.584 -0.033 0.000 1.233 30 A CA 0.052 52.093 52.037 0.006 0.000 0.907 30 A CB -0.039 18.954 19.000 -0.013 0.000 0.967 30 A HN 0.321 nan 8.150 nan 0.000 0.512 31 N N 0.655 119.357 118.700 0.003 0.000 2.599 31 N HA 0.114 4.854 4.740 -0.000 0.000 0.283 31 N C -1.166 174.414 175.510 0.116 0.000 1.160 31 N CA -0.180 52.843 53.050 -0.045 0.000 0.869 31 N CB 1.364 39.622 38.487 -0.382 0.000 1.448 31 N HN 0.150 nan 8.380 nan 0.000 0.535 32 D N 0.991 121.438 120.400 0.078 0.000 2.325 32 D HA 0.030 4.670 4.640 -0.000 0.000 0.225 32 D C -0.011 176.352 176.300 0.105 0.000 1.096 32 D CA -0.212 53.846 54.000 0.097 0.000 0.844 32 D CB -0.251 40.582 40.800 0.055 0.000 0.925 32 D HN 0.569 nan 8.370 nan 0.000 0.513 33 D N 0.132 120.608 120.400 0.127 0.000 2.493 33 D HA -0.076 4.564 4.640 -0.000 0.000 0.240 33 D C 1.374 177.768 176.300 0.156 0.000 1.142 33 D CA -0.402 53.681 54.000 0.137 0.000 0.872 33 D CB 0.711 41.599 40.800 0.147 0.000 1.173 33 D HN -0.050 nan 8.370 nan 0.000 0.467 34 L N 4.708 125.985 121.223 0.090 0.000 1.990 34 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 34 L C 1.589 178.426 176.870 -0.055 0.000 1.072 34 L CA 2.078 56.910 54.840 -0.014 0.000 0.755 34 L CB -0.937 41.058 42.059 -0.107 0.000 0.889 34 L HN 0.686 nan 8.230 nan 0.000 0.432 35 H N -2.126 116.987 119.070 0.071 0.000 2.421 35 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 35 H C 1.751 177.130 175.328 0.083 0.000 1.087 35 H CA 2.099 58.184 56.048 0.063 0.000 1.330 35 H CB -0.352 29.448 29.762 0.063 0.000 1.388 35 H HN 0.454 nan 8.280 nan 0.000 0.526 36 F N 1.480 121.492 119.950 0.104 0.000 2.146 36 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 36 F C 2.113 177.931 175.800 0.029 0.000 1.096 36 F CA 1.114 59.149 58.000 0.058 0.000 1.275 36 F CB -0.077 38.949 39.000 0.044 0.000 1.008 36 F HN 0.032 nan 8.300 nan 0.000 0.480 37 Q N 0.655 120.436 119.800 -0.032 0.000 2.096 37 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 37 Q C 2.507 178.403 176.000 -0.173 0.000 0.982 37 Q CA 2.038 57.763 55.803 -0.130 0.000 0.850 37 Q CB -0.601 28.128 28.738 -0.015 0.000 0.901 37 Q HN 0.530 nan 8.270 nan 0.000 0.422 38 I N 0.281 120.778 120.570 -0.122 0.000 2.142 38 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 38 I C 2.536 178.578 176.117 -0.124 0.000 1.078 38 I CA 1.210 62.446 61.300 -0.107 0.000 1.343 38 I CB -0.286 37.662 38.000 -0.087 0.000 1.046 38 I HN 0.157 nan 8.210 nan 0.000 0.405 39 R N 0.782 121.202 120.500 -0.134 0.000 2.091 39 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 39 R C 2.442 178.608 176.300 -0.224 0.000 1.136 39 R CA 1.522 57.539 56.100 -0.139 0.000 0.959 39 R CB -0.539 29.707 30.300 -0.091 0.000 0.856 39 R HN 0.392 nan 8.270 nan 0.000 0.437 40 A N 0.502 123.072 122.820 -0.417 0.000 1.902 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 40 A C 2.190 179.649 177.584 -0.210 0.000 1.181 40 A CA 1.928 53.720 52.037 -0.408 0.000 0.623 40 A CB -0.766 17.847 19.000 -0.645 0.000 0.818 40 A HN 0.272 nan 8.150 nan 0.000 0.443 41 T N -0.361 114.088 114.554 -0.176 0.000 2.708 41 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 41 T C 1.901 176.553 174.700 -0.080 0.000 1.037 41 T CA 1.550 63.587 62.100 -0.105 0.000 1.146 41 T CB -0.441 68.375 68.868 -0.087 0.000 0.865 41 T HN 0.153 nan 8.240 nan 0.000 0.435 42 V N 1.419 121.285 119.914 -0.081 0.000 2.287 42 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 42 V C 2.383 178.447 176.094 -0.050 0.000 1.053 42 V CA 1.583 63.849 62.300 -0.057 0.000 1.027 42 V CB -0.568 31.225 31.823 -0.050 0.000 0.646 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 I N -0.250 120.283 120.570 -0.061 0.000 2.353 43 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 43 I C 2.540 178.636 176.117 -0.036 0.000 1.119 43 I CA 1.605 62.879 61.300 -0.044 0.000 1.417 43 I CB -0.393 37.579 38.000 -0.047 0.000 1.078 43 I HN 0.287 nan 8.210 nan 0.000 0.421 44 K N 1.273 121.645 120.400 -0.047 0.000 2.097 44 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 44 K C 2.033 178.620 176.600 -0.021 0.000 1.049 44 K CA 1.718 57.987 56.287 -0.031 0.000 0.933 44 K CB 0.016 32.493 32.500 -0.039 0.000 0.717 44 K HN 0.076 nan 8.250 nan 0.000 0.442 45 E N 0.812 120.996 120.200 -0.028 0.000 2.077 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 45 E C 1.982 178.571 176.600 -0.017 0.000 0.989 45 E CA 1.758 58.145 56.400 -0.022 0.000 0.800 45 E CB 0.050 29.734 29.700 -0.027 0.000 0.746 45 E HN 0.408 nan 8.360 nan 0.000 0.452 46 Q N -0.601 119.188 119.800 -0.019 0.000 2.079 46 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 46 Q C 2.241 178.237 176.000 -0.007 0.000 0.974 46 Q CA 1.046 56.839 55.803 -0.016 0.000 0.840 46 Q CB -0.046 28.683 28.738 -0.016 0.000 0.898 46 Q HN 0.081 nan 8.270 nan 0.000 0.430 47 R N 0.399 120.899 120.500 0.001 0.000 2.092 47 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 47 R C 2.127 178.442 176.300 0.024 0.000 1.119 47 R CA 1.266 57.376 56.100 0.018 0.000 0.970 47 R CB -0.851 29.461 30.300 0.019 0.000 0.864 47 R HN 0.270 nan 8.270 nan 0.000 0.440 48 A N 1.078 123.906 122.820 0.014 0.000 1.933 48 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 48 A C 2.139 179.732 177.584 0.015 0.000 1.175 48 A CA 1.683 53.731 52.037 0.018 0.000 0.628 48 A CB -0.320 18.685 19.000 0.009 0.000 0.814 48 A HN 0.274 nan 8.150 nan 0.000 0.444 49 E N 0.279 120.480 120.200 0.002 0.000 2.077 49 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 49 E C 1.796 178.392 176.600 -0.006 0.000 0.989 49 E CA 1.254 57.652 56.400 -0.005 0.000 0.800 49 E CB -0.420 29.268 29.700 -0.020 0.000 0.746 49 E HN 0.597 nan 8.360 nan 0.000 0.452 50 L N -0.223 120.991 121.223 -0.016 0.000 2.056 50 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 50 L C 2.500 179.347 176.870 -0.038 0.000 1.078 50 L CA 1.095 55.898 54.840 -0.062 0.000 0.749 50 L CB -0.563 41.490 42.059 -0.010 0.000 0.901 50 L HN 0.226 nan 8.230 nan 0.000 0.433 51 A N 0.106 122.970 122.820 0.073 0.000 1.902 51 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 51 A C 2.315 179.950 177.584 0.084 0.000 1.181 51 A CA 1.649 53.764 52.037 0.130 0.000 0.623 51 A CB -0.320 18.736 19.000 0.094 0.000 0.818 51 A HN 0.318 nan 8.150 nan 0.000 0.443 52 K N -1.447 118.981 120.400 0.046 0.000 2.057 52 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 52 K C 2.093 178.720 176.600 0.044 0.000 1.049 52 K CA 1.609 57.916 56.287 0.033 0.000 0.931 52 K CB -0.348 32.163 32.500 0.018 0.000 0.714 52 K HN 0.732 nan 8.250 nan 0.000 0.440 53 H N 0.794 119.822 119.070 -0.071 0.000 2.319 53 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 53 H C 1.986 177.288 175.328 -0.043 0.000 1.092 53 H CA 1.862 57.856 56.048 -0.091 0.000 1.302 53 H CB -0.043 29.598 29.762 -0.202 0.000 1.373 53 H HN 0.255 nan 8.280 nan 0.000 0.497 54 H N -0.004 119.033 119.070 -0.056 0.000 2.352 54 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 54 H C 2.616 177.897 175.328 -0.078 0.000 1.097 54 H CA 1.528 57.508 56.048 -0.113 0.000 1.311 54 H CB -0.320 29.414 29.762 -0.047 0.000 1.377 54 H HN 0.372 nan 8.280 nan 0.000 0.504 55 L N 0.378 121.656 121.223 0.092 0.000 2.056 55 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 55 L C 2.175 179.130 176.870 0.141 0.000 1.078 55 L CA 1.028 55.925 54.840 0.095 0.000 0.749 55 L CB -0.297 41.802 42.059 0.068 0.000 0.901 55 L HN 0.109 nan 8.230 nan 0.000 0.433 56 D N -0.139 120.316 120.400 0.091 0.000 2.149 56 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 56 D C 2.299 178.748 176.300 0.248 0.000 0.990 56 D CA 1.096 55.205 54.000 0.181 0.000 0.839 56 D CB -0.182 40.685 40.800 0.111 0.000 0.948 56 D HN 0.095 nan 8.370 nan 0.000 0.460 57 V N 0.951 120.906 119.914 0.068 0.000 2.343 57 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 57 V C 2.631 178.837 176.094 0.186 0.000 1.051 57 V CA 1.052 63.413 62.300 0.103 0.000 1.036 57 V CB -0.401 31.433 31.823 0.019 0.000 0.654 57 V HN 0.209 nan 8.190 nan 0.000 0.451 58 L N -1.576 119.741 121.223 0.157 0.000 2.046 58 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 58 L C 2.322 179.370 176.870 0.296 0.000 1.077 58 L CA 2.248 57.130 54.840 0.069 0.000 0.747 58 L CB -0.564 41.507 42.059 0.021 0.000 0.896 58 L HN 0.544 nan 8.230 nan 0.000 0.432 59 W N 1.059 122.537 121.300 0.297 0.000 2.379 59 W HA -0.228 4.432 4.660 -0.000 0.000 0.307 59 W C 2.922 179.674 176.519 0.388 0.000 1.200 59 W CA 1.900 59.515 57.345 0.450 0.000 1.297 59 W CB -0.206 29.444 29.460 0.317 0.000 1.140 59 W HN 0.223 nan 8.180 nan 0.000 0.507 60 S N -0.978 114.863 115.700 0.234 0.000 2.406 60 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 60 S C 1.263 175.858 174.600 -0.007 0.000 1.030 60 S CA 1.444 59.617 58.200 -0.045 0.000 0.958 60 S CB -0.392 62.892 63.200 0.140 0.000 0.811 60 S HN 0.187 nan 8.310 nan 0.000 0.489 61 D N -0.366 120.080 120.400 0.076 0.000 2.490 61 D HA 0.176 4.816 4.640 -0.000 0.000 0.244 61 D C 1.563 177.828 176.300 -0.058 0.000 0.979 61 D CA 0.632 54.680 54.000 0.080 0.000 0.924 61 D CB -0.519 40.427 40.800 0.245 0.000 1.075 61 D HN 0.437 nan 8.370 nan 0.000 0.488 62 Y N 0.855 120.908 120.300 -0.412 0.000 2.153 62 Y HA 0.089 4.639 4.550 -0.000 0.000 0.289 62 Y C 0.173 175.799 175.900 -0.458 0.000 1.119 62 Y CA 0.559 58.170 58.100 -0.815 0.000 1.116 62 Y CB -0.308 37.332 38.460 -1.367 0.000 1.004 62 Y HN -0.277 nan 8.280 nan 0.000 0.501 63 F N 3.226 122.989 119.950 -0.313 0.000 2.538 63 F HA 0.184 4.711 4.527 -0.000 0.000 0.371 63 F C 0.384 175.993 175.800 -0.319 0.000 1.087 63 F CA -0.153 57.617 58.000 -0.383 0.000 1.250 63 F CB 0.216 38.903 39.000 -0.523 0.000 1.110 63 F HN -0.061 nan 8.300 nan 0.000 0.570 64 K N 4.561 124.900 120.400 -0.102 0.000 2.258 64 K HA 0.373 4.693 4.320 -0.000 0.000 0.236 64 K C -1.825 174.672 176.600 -0.172 0.000 1.008 64 K CA -2.035 54.129 56.287 -0.204 0.000 0.869 64 K CB 0.628 32.913 32.500 -0.358 0.000 1.171 64 K HN 0.076 nan 8.250 nan 0.000 0.447 65 P HA -0.143 nan 4.420 nan 0.000 0.216 65 P C -1.529 175.772 177.300 0.002 0.000 1.154 65 P CA 1.808 64.980 63.100 0.120 0.000 0.865 65 P CB -0.570 31.160 31.700 0.050 0.000 0.789 66 P HA -0.168 nan 4.420 nan 0.000 0.218 66 P C 1.156 178.380 177.300 -0.126 0.000 1.148 66 P CA 1.518 64.511 63.100 -0.178 0.000 0.822 66 P CB -0.481 31.050 31.700 -0.281 0.000 0.784 67 H N -2.571 116.418 119.070 -0.134 0.000 2.357 67 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 67 H C 1.544 176.773 175.328 -0.166 0.000 1.082 67 H CA 0.743 56.702 56.048 -0.149 0.000 1.342 67 H CB -0.570 29.012 29.762 -0.300 0.000 1.389 67 H HN 0.083 nan 8.280 nan 0.000 0.511 68 F N 1.201 121.183 119.950 0.053 0.000 2.293 68 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 68 F C 2.212 178.020 175.800 0.014 0.000 1.086 68 F CA 0.761 58.725 58.000 -0.060 0.000 1.375 68 F CB -0.030 38.871 39.000 -0.165 0.000 1.045 68 F HN 0.161 nan 8.300 nan 0.000 0.516 69 E N -0.386 119.910 120.200 0.160 0.000 2.112 69 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 69 E C 2.345 178.950 176.600 0.008 0.000 0.979 69 E CA 0.996 57.446 56.400 0.083 0.000 0.814 69 E CB -0.512 29.214 29.700 0.044 0.000 0.762 69 E HN 0.235 nan 8.360 nan 0.000 0.460 70 S N -0.001 115.674 115.700 -0.041 0.000 2.406 70 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 70 S C 0.177 174.510 174.600 -0.446 0.000 1.020 70 S CA 0.703 58.754 58.200 -0.247 0.000 0.965 70 S CB -0.075 62.945 63.200 -0.300 0.000 0.798 70 S HN 0.211 nan 8.310 nan 0.000 0.488 71 Y N 0.382 120.679 120.300 -0.006 0.000 2.805 71 Y HA 0.367 4.917 4.550 -0.000 0.000 0.339 71 Y C -2.286 173.629 175.900 0.025 0.000 1.012 71 Y CA -2.422 55.669 58.100 -0.015 0.000 1.262 71 Y CB 0.899 39.308 38.460 -0.086 0.000 1.100 71 Y HN 0.064 nan 8.280 nan 0.000 0.559 72 P HA -0.216 nan 4.420 nan 0.000 0.221 72 P C 1.282 178.672 177.300 0.149 0.000 1.145 72 P CA 1.483 64.663 63.100 0.133 0.000 0.795 72 P CB 0.417 32.166 31.700 0.083 0.000 0.775 73 E N -0.570 119.717 120.200 0.145 0.000 2.474 73 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 73 E C 1.687 178.357 176.600 0.116 0.000 1.041 73 E CA 0.159 56.633 56.400 0.124 0.000 0.874 73 E CB -0.905 28.860 29.700 0.110 0.000 0.914 73 E HN 0.155 nan 8.360 nan 0.000 0.498 74 L N 1.981 123.276 121.223 0.119 0.000 2.012 74 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 74 L C 2.352 179.311 176.870 0.148 0.000 1.073 74 L CA 1.907 56.772 54.840 0.042 0.000 0.748 74 L CB -0.873 41.128 42.059 -0.096 0.000 0.891 74 L HN 0.166 nan 8.230 nan 0.000 0.431 75 H N -0.939 118.292 119.070 0.269 0.000 2.290 75 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 75 H C 2.098 177.432 175.328 0.010 0.000 1.087 75 H CA 2.115 58.274 56.048 0.185 0.000 1.291 75 H CB -0.673 29.132 29.762 0.071 0.000 1.369 75 H HN 0.370 nan 8.280 nan 0.000 0.492 76 T N 1.889 116.529 114.554 0.143 0.000 2.746 76 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 76 T C 2.236 176.909 174.700 -0.045 0.000 1.039 76 T CA 1.124 63.237 62.100 0.023 0.000 1.142 76 T CB -0.514 68.377 68.868 0.039 0.000 0.866 76 T HN 0.081 nan 8.240 nan 0.000 0.444 77 L N 1.460 122.680 121.223 -0.005 0.000 2.012 77 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 77 L C 2.430 179.230 176.870 -0.116 0.000 1.073 77 L CA 1.655 56.473 54.840 -0.038 0.000 0.748 77 L CB -0.835 41.241 42.059 0.029 0.000 0.891 77 L HN 0.098 nan 8.230 nan 0.000 0.431 78 V N 0.193 120.072 119.914 -0.059 0.000 2.427 78 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 78 V C 2.518 178.485 176.094 -0.212 0.000 1.051 78 V CA 1.938 64.189 62.300 -0.082 0.000 1.048 78 V CB -1.032 30.799 31.823 0.012 0.000 0.666 78 V HN 0.622 nan 8.190 nan 0.000 0.456 79 N N 0.066 118.614 118.700 -0.253 0.000 2.120 79 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 79 N C 1.839 177.184 175.510 -0.275 0.000 1.024 79 N CA 1.333 54.211 53.050 -0.287 0.000 0.852 79 N CB 0.073 38.408 38.487 -0.252 0.000 1.003 79 N HN 0.465 nan 8.380 nan 0.000 0.424 80 E N 0.682 120.680 120.200 -0.337 0.000 2.150 80 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 80 E C 1.854 178.040 176.600 -0.690 0.000 0.985 80 E CA 0.578 56.676 56.400 -0.504 0.000 0.814 80 E CB -0.230 29.080 29.700 -0.649 0.000 0.752 80 E HN 0.416 nan 8.360 nan 0.000 0.466 81 A N 1.370 123.822 122.820 -0.614 0.000 1.873 81 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 81 A C 2.553 180.045 177.584 -0.154 0.000 1.186 81 A CA 1.889 53.717 52.037 -0.349 0.000 0.616 81 A CB -0.799 18.129 19.000 -0.121 0.000 0.823 81 A HN 0.206 nan 8.150 nan 0.000 0.442 82 V N -2.137 117.685 119.914 -0.154 0.000 2.515 82 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 82 V C 1.985 178.024 176.094 -0.092 0.000 1.058 82 V CA 2.226 64.466 62.300 -0.099 0.000 1.064 82 V CB -0.872 30.882 31.823 -0.116 0.000 0.675 82 V HN 0.469 nan 8.190 nan 0.000 0.461 83 K N 1.027 121.349 120.400 -0.131 0.000 2.148 83 K HA 0.094 4.414 4.320 -0.000 0.000 0.204 83 K C 2.402 178.973 176.600 -0.050 0.000 1.050 83 K CA 1.353 57.583 56.287 -0.094 0.000 0.942 83 K CB -0.440 31.991 32.500 -0.114 0.000 0.724 83 K HN 0.586 nan 8.250 nan 0.000 0.446 84 A N 1.174 123.967 122.820 -0.045 0.000 1.930 84 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 84 A C 2.038 179.649 177.584 0.045 0.000 1.175 84 A CA 1.149 53.220 52.037 0.057 0.000 0.627 84 A CB -0.477 18.645 19.000 0.202 0.000 0.815 84 A HN 0.153 nan 8.150 nan 0.000 0.443 85 L N -0.676 120.560 121.223 0.022 0.000 2.093 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 85 L C 2.799 179.673 176.870 0.008 0.000 1.085 85 L CA 1.278 56.131 54.840 0.022 0.000 0.755 85 L CB -0.312 41.757 42.059 0.018 0.000 0.904 85 L HN 0.301 nan 8.230 nan 0.000 0.435 86 S N -0.157 115.539 115.700 -0.006 0.000 2.382 86 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 86 S C 2.177 176.774 174.600 -0.004 0.000 1.027 86 S CA 1.172 59.366 58.200 -0.011 0.000 0.991 86 S CB -0.224 62.963 63.200 -0.023 0.000 0.823 86 S HN 0.500 nan 8.310 nan 0.000 0.469 87 A N 1.362 124.185 122.820 0.004 0.000 1.930 87 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 87 A C 2.303 179.894 177.584 0.013 0.000 1.175 87 A CA 1.579 53.623 52.037 0.010 0.000 0.627 87 A CB -0.898 18.116 19.000 0.023 0.000 0.815 87 A HN 0.508 nan 8.150 nan 0.000 0.443 88 A N -0.249 122.581 122.820 0.018 0.000 1.969 88 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 88 A C 2.065 179.652 177.584 0.005 0.000 1.169 88 A CA 1.624 53.670 52.037 0.016 0.000 0.635 88 A CB -0.357 18.657 19.000 0.023 0.000 0.810 88 A HN 0.534 nan 8.150 nan 0.000 0.445 89 K N -0.297 120.104 120.400 0.001 0.000 2.057 89 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 89 K C 1.768 178.362 176.600 -0.010 0.000 1.049 89 K CA 1.227 57.510 56.287 -0.007 0.000 0.931 89 K CB -0.244 32.251 32.500 -0.009 0.000 0.714 89 K HN 0.416 nan 8.250 nan 0.000 0.440 90 A N 0.644 123.460 122.820 -0.007 0.000 2.302 90 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 90 A C 0.447 178.028 177.584 -0.005 0.000 1.243 90 A CA 0.060 52.092 52.037 -0.008 0.000 0.856 90 A CB 0.124 19.120 19.000 -0.007 0.000 0.893 90 A HN 0.124 nan 8.150 nan 0.000 0.491 91 S N -1.727 113.971 115.700 -0.003 0.000 2.569 91 S HA 0.465 4.935 4.470 -0.000 0.000 0.280 91 S C 0.721 175.321 174.600 -0.000 0.000 1.111 91 S CA 0.321 58.521 58.200 0.000 0.000 0.887 91 S CB 1.464 64.668 63.200 0.006 0.000 1.095 91 S HN 0.523 nan 8.310 nan 0.000 0.476 92 T N -0.755 113.801 114.554 0.003 0.000 3.054 92 T HA 0.246 4.596 4.350 -0.000 0.000 0.255 92 T C 0.058 174.766 174.700 0.014 0.000 1.035 92 T CA -0.151 61.953 62.100 0.006 0.000 0.941 92 T CB -0.153 68.720 68.868 0.009 0.000 1.026 92 T HN 0.470 nan 8.240 nan 0.000 0.533 93 D N 2.881 123.288 120.400 0.013 0.000 2.339 93 D HA 0.237 4.877 4.640 -0.000 0.000 0.256 93 D C -1.744 174.566 176.300 0.015 0.000 1.214 93 D CA -2.430 51.578 54.000 0.014 0.000 0.877 93 D CB 1.861 42.668 40.800 0.012 0.000 1.111 93 D HN 0.008 nan 8.370 nan 0.000 0.478 94 P HA -0.107 nan 4.420 nan 0.000 0.223 94 P C 0.852 178.160 177.300 0.014 0.000 1.144 94 P CA 1.004 64.114 63.100 0.017 0.000 0.783 94 P CB 0.236 31.947 31.700 0.019 0.000 0.771 95 A N -0.334 122.492 122.820 0.011 0.000 1.972 95 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 95 A C 2.229 179.819 177.584 0.010 0.000 1.169 95 A CA 2.324 54.365 52.037 0.006 0.000 0.635 95 A CB -1.847 17.156 19.000 0.005 0.000 0.810 95 A HN 0.342 nan 8.150 nan 0.000 0.446 96 T N -2.951 111.613 114.554 0.017 0.000 2.857 96 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 96 T C 1.912 176.631 174.700 0.032 0.000 1.048 96 T CA 1.465 63.581 62.100 0.026 0.000 1.139 96 T CB -0.822 68.061 68.868 0.025 0.000 0.874 96 T HN 0.367 nan 8.240 nan 0.000 0.455 97 G N 0.880 109.696 108.800 0.025 0.000 2.422 97 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 97 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 97 G C 1.655 176.571 174.900 0.027 0.000 1.146 97 G CA 0.908 46.025 45.100 0.028 0.000 0.769 97 G HN 0.530 nan 8.290 nan 0.000 0.547 98 Q N 0.618 120.427 119.800 0.015 0.000 2.119 98 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 98 Q C 2.353 178.346 176.000 -0.011 0.000 0.972 98 Q CA 1.714 57.519 55.803 0.002 0.000 0.847 98 Q CB -0.319 28.415 28.738 -0.006 0.000 0.903 98 Q HN 0.533 nan 8.270 nan 0.000 0.433 99 K N -0.812 119.584 120.400 -0.008 0.000 2.057 99 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 99 K C 1.840 178.457 176.600 0.028 0.000 1.049 99 K CA 1.235 57.497 56.287 -0.041 0.000 0.931 99 K CB -0.277 32.227 32.500 0.007 0.000 0.714 99 K HN 0.254 nan 8.250 nan 0.000 0.440 100 A N 1.223 124.108 122.820 0.107 0.000 1.902 100 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 100 A C 2.097 179.757 177.584 0.127 0.000 1.181 100 A CA 1.274 53.413 52.037 0.171 0.000 0.623 100 A CB -0.606 18.458 19.000 0.107 0.000 0.818 100 A HN 0.320 nan 8.150 nan 0.000 0.443 101 L N -0.415 120.845 121.223 0.062 0.000 2.083 101 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 101 L C 2.018 178.905 176.870 0.028 0.000 1.083 101 L CA 1.355 56.221 54.840 0.043 0.000 0.752 101 L CB -0.602 41.471 42.059 0.023 0.000 0.899 101 L HN 0.327 nan 8.230 nan 0.000 0.433 102 D N -0.835 119.551 120.400 -0.024 0.000 2.117 102 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 102 D C 2.082 178.349 176.300 -0.055 0.000 0.987 102 D CA 1.411 55.360 54.000 -0.084 0.000 0.829 102 D CB -0.190 40.492 40.800 -0.196 0.000 0.961 102 D HN 0.271 nan 8.370 nan 0.000 0.460 103 Y N 1.022 121.332 120.300 0.016 0.000 2.200 103 Y HA -0.044 4.506 4.550 -0.000 0.000 0.290 103 Y C 2.464 178.376 175.900 0.020 0.000 1.137 103 Y CA 0.370 58.479 58.100 0.016 0.000 1.163 103 Y CB -0.509 37.957 38.460 0.011 0.000 0.988 103 Y HN -0.033 nan 8.280 nan 0.000 0.518 104 I N -0.681 119.999 120.570 0.183 0.000 2.286 104 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 104 I C 2.515 178.683 176.117 0.087 0.000 1.115 104 I CA 1.174 62.539 61.300 0.109 0.000 1.392 104 I CB -0.584 37.462 38.000 0.076 0.000 1.065 104 I HN 0.177 nan 8.210 nan 0.000 0.418 105 A N 0.128 122.993 122.820 0.076 0.000 1.933 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 105 A C 2.261 179.895 177.584 0.083 0.000 1.175 105 A CA 1.440 53.520 52.037 0.070 0.000 0.628 105 A CB -0.513 18.514 19.000 0.044 0.000 0.814 105 A HN 0.459 nan 8.150 nan 0.000 0.444 106 Q N -0.630 119.221 119.800 0.085 0.000 2.079 106 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 106 Q C 2.033 178.079 176.000 0.076 0.000 0.974 106 Q CA 1.482 57.336 55.803 0.084 0.000 0.840 106 Q CB -0.283 28.520 28.738 0.107 0.000 0.898 106 Q HN 0.748 nan 8.270 nan 0.000 0.430 107 I N 0.621 121.245 120.570 0.090 0.000 2.252 107 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 107 I C 1.967 178.152 176.117 0.114 0.000 1.102 107 I CA 1.308 62.661 61.300 0.088 0.000 1.385 107 I CB -0.219 37.846 38.000 0.110 0.000 1.064 107 I HN 0.219 nan 8.210 nan 0.000 0.414 108 D N 1.012 121.475 120.400 0.104 0.000 2.123 108 D HA -0.262 4.377 4.640 -0.000 0.000 0.196 108 D C 2.228 178.691 176.300 0.272 0.000 0.992 108 D CA 1.396 55.485 54.000 0.149 0.000 0.833 108 D CB 0.042 40.947 40.800 0.175 0.000 0.954 108 D HN 0.109 nan 8.370 nan 0.000 0.455 109 K N -0.004 120.515 120.400 0.199 0.000 2.026 109 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 109 K C 2.174 178.853 176.600 0.131 0.000 1.048 109 K CA 1.193 57.594 56.287 0.191 0.000 0.929 109 K CB -0.150 32.421 32.500 0.119 0.000 0.713 109 K HN 0.243 nan 8.250 nan 0.000 0.439 110 I N 0.518 121.095 120.570 0.012 0.000 2.252 110 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 110 I C 2.221 178.285 176.117 -0.087 0.000 1.102 110 I CA 0.895 62.069 61.300 -0.211 0.000 1.385 110 I CB -0.314 37.385 38.000 -0.501 0.000 1.064 110 I HN 0.181 nan 8.210 nan 0.000 0.414 111 F N 1.192 121.084 119.950 -0.097 0.000 2.043 111 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 111 F C 2.085 177.678 175.800 -0.346 0.000 1.121 111 F CA 1.796 59.635 58.000 -0.269 0.000 1.199 111 F CB -0.652 38.001 39.000 -0.578 0.000 0.968 111 F HN -0.004 nan 8.300 nan 0.000 0.478 112 W N 0.882 122.178 121.300 -0.007 0.000 2.425 112 W HA -0.079 4.581 4.660 -0.000 0.000 0.277 112 W C 2.352 178.809 176.519 -0.102 0.000 1.231 112 W CA 1.068 58.355 57.345 -0.097 0.000 1.248 112 W CB -0.390 29.105 29.460 0.058 0.000 1.117 112 W HN 0.109 nan 8.180 nan 0.000 0.568 113 E N -0.487 119.787 120.200 0.124 0.000 2.106 113 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 113 E C 2.209 178.850 176.600 0.069 0.000 0.984 113 E CA 1.824 58.295 56.400 0.119 0.000 0.806 113 E CB -0.410 29.386 29.700 0.160 0.000 0.750 113 E HN 0.294 nan 8.360 nan 0.000 0.458 114 T N -0.634 113.896 114.554 -0.041 0.000 2.995 114 T HA 0.007 4.357 4.350 -0.000 0.000 0.269 114 T C 1.678 176.326 174.700 -0.086 0.000 1.091 114 T CA 0.438 62.501 62.100 -0.061 0.000 1.128 114 T CB 0.111 68.809 68.868 -0.284 0.000 0.891 114 T HN -0.107 nan 8.240 nan 0.000 0.492 115 K N 1.205 121.495 120.400 -0.183 0.000 2.305 115 K HA 0.157 4.477 4.320 -0.000 0.000 0.199 115 K C 2.044 178.660 176.600 0.026 0.000 1.047 115 K CA 0.673 56.880 56.287 -0.132 0.000 0.976 115 K CB 0.056 32.420 32.500 -0.227 0.000 0.765 115 K HN 0.458 nan 8.250 nan 0.000 0.474 116 K N 0.495 120.930 120.400 0.059 0.000 2.242 116 K HA 0.147 4.467 4.320 -0.000 0.000 0.200 116 K C 1.135 177.770 176.600 0.059 0.000 1.050 116 K CA 0.098 56.429 56.287 0.073 0.000 0.981 116 K CB 0.186 32.738 32.500 0.087 0.000 0.795 116 K HN 0.001 nan 8.250 nan 0.000 0.477 117 A N 0.000 122.858 122.820 0.064 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.076 52.037 0.064 0.000 0.836 117 A CB 0.000 19.054 19.000 0.090 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486