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 1q0k_1_C DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.331 175.328 0.005 0.000 0.993 1 H CA 0.000 55.950 56.048 -0.164 0.000 1.023 1 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 2 C N 0.424 119.444 119.300 -0.467 0.000 2.594 2 C HA 0.293 4.754 4.460 0.001 0.000 0.265 2 C C 1.039 175.982 174.990 -0.079 0.000 1.351 2 C CA 0.566 59.427 59.018 -0.261 0.000 1.744 2 C CB -0.558 26.979 27.740 -0.339 0.000 1.890 2 C HN 0.626 nan 8.230 nan 0.000 0.551 3 D N -1.037 119.343 120.400 -0.033 0.000 3.017 3 D HA -0.176 4.465 4.640 0.001 0.000 0.220 3 D C 0.511 176.818 176.300 0.012 0.000 1.141 3 D CA 0.834 54.856 54.000 0.038 0.000 0.848 3 D CB -1.444 39.393 40.800 0.062 0.000 1.102 3 D HN 0.507 nan 8.370 nan 0.000 0.427 4 L N 0.426 121.634 121.223 -0.025 0.000 2.027 4 L HA 0.260 4.601 4.340 0.001 0.000 0.206 4 L C -1.053 175.820 176.870 0.005 0.000 1.074 4 L CA 1.297 56.126 54.840 -0.018 0.000 0.745 4 L CB -1.299 40.736 42.059 -0.041 0.000 0.898 4 L HN 0.227 nan 8.230 nan 0.000 0.433 5 P HA 0.165 nan 4.420 nan 0.000 0.278 5 P C 0.264 177.546 177.300 -0.030 0.000 1.258 5 P CA -0.059 63.049 63.100 0.013 0.000 0.811 5 P CB 1.377 33.133 31.700 0.092 0.000 1.063 6 C N -2.873 116.366 119.300 -0.101 0.000 2.912 6 C HA 0.554 5.015 4.460 0.001 0.000 0.274 6 C C 1.531 176.474 174.990 -0.079 0.000 1.248 6 C CA 0.373 59.327 59.018 -0.107 0.000 1.694 6 C CB -1.051 26.582 27.740 -0.178 0.000 2.024 6 C HN 0.817 nan 8.230 nan 0.000 0.605 7 G N 0.998 109.752 108.800 -0.077 0.000 2.148 7 G HA2 -0.181 3.780 3.960 0.001 0.000 0.254 7 G HA3 -0.181 3.780 3.960 0.001 0.000 0.254 7 G C -0.160 174.737 174.900 -0.005 0.000 0.981 7 G CA 0.394 45.520 45.100 0.044 0.000 0.670 7 G HN 0.993 nan 8.290 nan 0.000 0.528 8 V N 0.669 120.446 119.914 -0.229 0.000 2.350 8 V HA 0.715 4.836 4.120 0.001 0.000 0.285 8 V C -0.445 175.486 176.094 -0.271 0.000 1.014 8 V CA -0.819 61.414 62.300 -0.112 0.000 0.831 8 V CB 0.794 32.617 31.823 0.001 0.000 1.000 8 V HN 0.272 nan 8.190 nan 0.000 0.433 9 Y N 2.004 122.340 120.300 0.061 0.000 2.553 9 Y HA 0.756 5.308 4.550 0.003 0.000 0.347 9 Y C -0.303 175.406 175.900 -0.318 0.000 1.019 9 Y CA -1.060 56.964 58.100 -0.127 0.000 1.032 9 Y CB 2.378 40.728 38.460 -0.184 0.000 1.284 9 Y HN 0.536 nan 8.280 nan 0.000 0.466 10 D N 1.766 121.908 120.400 -0.430 0.000 2.726 10 D HA 0.235 4.876 4.640 0.001 0.000 0.203 10 D C -2.579 173.312 176.300 -0.682 0.000 1.297 10 D CA -1.626 51.997 54.000 -0.629 0.000 0.863 10 D CB 2.716 43.353 40.800 -0.271 0.000 1.669 10 D HN 0.133 nan 8.370 nan 0.000 0.561 11 P HA -0.002 nan 4.420 nan 0.000 0.228 11 P C 1.017 178.134 177.300 -0.306 0.000 1.151 11 P CA 0.780 63.541 63.100 -0.566 0.000 0.770 11 P CB 0.332 31.682 31.700 -0.583 0.000 0.786 12 A N -0.097 122.567 122.820 -0.261 0.000 1.940 12 A HA -0.275 4.046 4.320 0.001 0.000 0.219 12 A C 2.200 179.670 177.584 -0.190 0.000 1.176 12 A CA 1.473 53.421 52.037 -0.148 0.000 0.631 12 A CB -1.064 17.881 19.000 -0.092 0.000 0.814 12 A HN 0.211 nan 8.150 nan 0.000 0.446 13 Q N -0.658 118.949 119.800 -0.323 0.000 2.077 13 Q HA -0.209 4.132 4.340 0.001 0.000 0.206 13 Q C 2.448 178.259 176.000 -0.316 0.000 0.989 13 Q CA 1.692 57.202 55.803 -0.488 0.000 0.853 13 Q CB -0.414 27.760 28.738 -0.940 0.000 0.907 13 Q HN 0.703 nan 8.270 nan 0.000 0.418 14 A N 1.126 123.837 122.820 -0.181 0.000 1.929 14 A HA -0.177 4.144 4.320 0.001 0.000 0.216 14 A C 2.055 179.657 177.584 0.031 0.000 1.176 14 A CA 1.325 53.396 52.037 0.056 0.000 0.628 14 A CB -0.466 18.563 19.000 0.048 0.000 0.816 14 A HN 0.235 nan 8.150 nan 0.000 0.444 15 R N -0.098 120.388 120.500 -0.024 0.000 2.081 15 R HA -0.079 4.262 4.340 0.001 0.000 0.235 15 R C 1.871 178.176 176.300 0.007 0.000 1.131 15 R CA 1.785 57.883 56.100 -0.003 0.000 0.960 15 R CB -0.417 29.876 30.300 -0.013 0.000 0.856 15 R HN 0.544 nan 8.270 nan 0.000 0.436 16 I N 0.982 121.548 120.570 -0.007 0.000 2.286 16 I HA -0.236 3.935 4.170 0.001 0.000 0.248 16 I C 2.093 178.226 176.117 0.027 0.000 1.115 16 I CA 1.092 62.395 61.300 0.004 0.000 1.392 16 I CB -0.297 37.696 38.000 -0.012 0.000 1.065 16 I HN 0.203 nan 8.210 nan 0.000 0.418 17 E N 1.067 121.298 120.200 0.052 0.000 2.106 17 E HA -0.138 4.213 4.350 0.001 0.000 0.192 17 E C 2.343 178.974 176.600 0.051 0.000 0.984 17 E CA 1.400 57.842 56.400 0.070 0.000 0.806 17 E CB -0.269 29.510 29.700 0.130 0.000 0.750 17 E HN 0.494 nan 8.360 nan 0.000 0.458 18 A N 1.256 124.106 122.820 0.050 0.000 2.066 18 A HA -0.151 4.170 4.320 0.001 0.000 0.218 18 A C 1.964 179.567 177.584 0.032 0.000 1.157 18 A CA 1.046 53.108 52.037 0.041 0.000 0.670 18 A CB -0.285 18.742 19.000 0.045 0.000 0.804 18 A HN 0.184 nan 8.150 nan 0.000 0.453 19 E N -0.128 120.089 120.200 0.028 0.000 2.072 19 E HA -0.093 4.258 4.350 0.001 0.000 0.190 19 E C 2.185 178.799 176.600 0.024 0.000 0.982 19 E CA 1.182 57.596 56.400 0.024 0.000 0.803 19 E CB -0.140 29.571 29.700 0.019 0.000 0.755 19 E HN 0.560 nan 8.360 nan 0.000 0.453 20 S N 0.697 116.411 115.700 0.025 0.000 2.382 20 S HA -0.132 4.338 4.470 0.001 0.000 0.228 20 S C 2.243 176.855 174.600 0.020 0.000 1.027 20 S CA 0.814 59.028 58.200 0.023 0.000 0.991 20 S CB -0.181 63.032 63.200 0.022 0.000 0.823 20 S HN 0.056 nan 8.310 nan 0.000 0.469 21 V N 2.042 121.967 119.914 0.019 0.000 2.252 21 V HA -0.243 3.877 4.120 0.001 0.000 0.249 21 V C 2.446 178.551 176.094 0.017 0.000 1.056 21 V CA 1.988 64.297 62.300 0.015 0.000 1.022 21 V CB -0.522 31.312 31.823 0.018 0.000 0.641 21 V HN 0.453 nan 8.190 nan 0.000 0.445 22 K N -0.092 120.321 120.400 0.021 0.000 2.057 22 K HA -0.129 4.192 4.320 0.001 0.000 0.206 22 K C 2.220 178.836 176.600 0.026 0.000 1.050 22 K CA 1.366 57.666 56.287 0.022 0.000 0.935 22 K CB -0.298 32.215 32.500 0.022 0.000 0.715 22 K HN 0.421 nan 8.250 nan 0.000 0.439 23 A N 1.436 124.273 122.820 0.028 0.000 1.908 23 A HA -0.154 4.167 4.320 0.001 0.000 0.218 23 A C 2.061 179.673 177.584 0.047 0.000 1.181 23 A CA 1.484 53.542 52.037 0.036 0.000 0.627 23 A CB -0.550 18.471 19.000 0.034 0.000 0.818 23 A HN 0.338 nan 8.150 nan 0.000 0.445 24 I N -0.736 119.856 120.570 0.037 0.000 2.252 24 I HA -0.302 3.869 4.170 0.001 0.000 0.245 24 I C 2.775 178.915 176.117 0.039 0.000 1.102 24 I CA 1.479 62.800 61.300 0.034 0.000 1.385 24 I CB -0.453 37.543 38.000 -0.006 0.000 1.064 24 I HN 0.428 nan 8.210 nan 0.000 0.414 25 Q N 0.483 120.299 119.800 0.027 0.000 2.135 25 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 25 Q C 2.088 178.117 176.000 0.049 0.000 0.981 25 Q CA 1.578 57.398 55.803 0.029 0.000 0.856 25 Q CB -0.104 28.646 28.738 0.021 0.000 0.902 25 Q HN 0.550 nan 8.270 nan 0.000 0.425 26 E N 0.682 120.913 120.200 0.051 0.000 2.072 26 E HA -0.156 4.195 4.350 0.001 0.000 0.191 26 E C 1.850 178.499 176.600 0.081 0.000 0.985 26 E CA 0.859 57.291 56.400 0.054 0.000 0.801 26 E CB 0.059 29.785 29.700 0.042 0.000 0.750 26 E HN 0.233 nan 8.360 nan 0.000 0.452 27 K N 0.213 120.683 120.400 0.118 0.000 2.209 27 K HA -0.065 4.256 4.320 0.001 0.000 0.204 27 K C 2.059 178.840 176.600 0.301 0.000 1.048 27 K CA 0.964 57.365 56.287 0.190 0.000 0.940 27 K CB -0.041 32.630 32.500 0.285 0.000 0.729 27 K HN 0.154 nan 8.250 nan 0.000 0.451 28 M N 0.073 119.822 119.600 0.249 0.000 2.229 28 M HA -0.093 4.388 4.480 0.001 0.000 0.264 28 M C 2.245 178.650 176.300 0.175 0.000 1.063 28 M CA 1.209 56.662 55.300 0.255 0.000 1.114 28 M CB -0.156 32.500 32.600 0.092 0.000 1.387 28 M HN 0.163 nan 8.290 nan 0.000 0.420 29 A N -0.034 122.851 122.820 0.109 0.000 2.119 29 A HA 0.178 4.499 4.320 0.001 0.000 0.217 29 A C 2.120 179.737 177.584 0.054 0.000 1.153 29 A CA 1.413 53.491 52.037 0.068 0.000 0.692 29 A CB -0.496 18.532 19.000 0.046 0.000 0.799 29 A HN 0.468 nan 8.150 nan 0.000 0.458 30 A N -1.087 121.767 122.820 0.056 0.000 2.275 30 A HA 0.237 4.558 4.320 0.001 0.000 0.212 30 A C 0.592 178.153 177.584 -0.039 0.000 1.201 30 A CA 0.176 52.216 52.037 0.005 0.000 0.843 30 A CB -0.061 18.933 19.000 -0.011 0.000 0.873 30 A HN 0.348 nan 8.150 nan 0.000 0.492 31 N N 0.399 119.097 118.700 -0.002 0.000 2.549 31 N HA 0.138 4.879 4.740 0.001 0.000 0.290 31 N C -1.073 174.497 175.510 0.100 0.000 1.122 31 N CA -0.134 52.877 53.050 -0.066 0.000 0.885 31 N CB 1.608 39.813 38.487 -0.471 0.000 1.455 31 N HN 0.185 nan 8.380 nan 0.000 0.521 32 D N 1.091 121.527 120.400 0.060 0.000 2.340 32 D HA -0.008 4.633 4.640 0.001 0.000 0.220 32 D C 0.075 176.431 176.300 0.093 0.000 1.039 32 D CA -0.122 53.926 54.000 0.080 0.000 0.866 32 D CB -0.140 40.686 40.800 0.043 0.000 0.913 32 D HN 0.554 nan 8.370 nan 0.000 0.523 33 D N 0.040 120.506 120.400 0.111 0.000 2.493 33 D HA -0.073 4.568 4.640 0.001 0.000 0.240 33 D C 1.391 177.778 176.300 0.145 0.000 1.142 33 D CA -0.370 53.706 54.000 0.127 0.000 0.872 33 D CB 0.692 41.574 40.800 0.137 0.000 1.173 33 D HN -0.046 nan 8.370 nan 0.000 0.467 34 L N 4.773 126.036 121.223 0.066 0.000 1.971 34 L HA -0.219 4.122 4.340 0.001 0.000 0.215 34 L C 1.597 178.400 176.870 -0.112 0.000 1.072 34 L CA 2.074 56.878 54.840 -0.059 0.000 0.758 34 L CB -1.017 40.936 42.059 -0.176 0.000 0.889 34 L HN 0.694 nan 8.230 nan 0.000 0.433 35 H N -2.009 117.105 119.070 0.073 0.000 2.387 35 H HA -0.168 4.389 4.556 0.001 0.000 0.299 35 H C 1.780 177.157 175.328 0.081 0.000 1.090 35 H CA 2.155 58.241 56.048 0.063 0.000 1.332 35 H CB -0.395 29.406 29.762 0.064 0.000 1.386 35 H HN 0.463 nan 8.280 nan 0.000 0.516 36 F N 1.505 121.511 119.950 0.093 0.000 2.146 36 F HA -0.193 4.334 4.527 0.001 0.000 0.298 36 F C 2.126 177.940 175.800 0.023 0.000 1.096 36 F CA 1.150 59.181 58.000 0.053 0.000 1.275 36 F CB -0.038 38.986 39.000 0.041 0.000 1.008 36 F HN 0.047 nan 8.300 nan 0.000 0.480 37 Q N 0.566 120.345 119.800 -0.035 0.000 2.084 37 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 37 Q C 2.525 178.427 176.000 -0.164 0.000 0.978 37 Q CA 1.966 57.696 55.803 -0.122 0.000 0.844 37 Q CB -0.562 28.169 28.738 -0.013 0.000 0.898 37 Q HN 0.524 nan 8.270 nan 0.000 0.426 38 I N 0.384 120.883 120.570 -0.118 0.000 2.142 38 I HA -0.300 3.871 4.170 0.001 0.000 0.240 38 I C 2.551 178.598 176.117 -0.118 0.000 1.078 38 I CA 1.223 62.462 61.300 -0.101 0.000 1.343 38 I CB -0.262 37.691 38.000 -0.079 0.000 1.046 38 I HN 0.159 nan 8.210 nan 0.000 0.405 39 R N 0.720 121.139 120.500 -0.134 0.000 2.081 39 R HA -0.142 4.199 4.340 0.001 0.000 0.235 39 R C 2.444 178.613 176.300 -0.220 0.000 1.131 39 R CA 1.520 57.535 56.100 -0.143 0.000 0.960 39 R CB -0.519 29.714 30.300 -0.111 0.000 0.856 39 R HN 0.383 nan 8.270 nan 0.000 0.436 40 A N 0.502 123.085 122.820 -0.395 0.000 1.902 40 A HA -0.143 4.178 4.320 0.001 0.000 0.217 40 A C 2.183 179.647 177.584 -0.200 0.000 1.181 40 A CA 1.889 53.696 52.037 -0.382 0.000 0.623 40 A CB -0.748 17.891 19.000 -0.601 0.000 0.818 40 A HN 0.272 nan 8.150 nan 0.000 0.443 41 T N -0.426 114.028 114.554 -0.166 0.000 2.746 41 T HA -0.105 4.246 4.350 0.001 0.000 0.267 41 T C 1.878 176.532 174.700 -0.078 0.000 1.039 41 T CA 1.498 63.538 62.100 -0.100 0.000 1.142 41 T CB -0.406 68.413 68.868 -0.082 0.000 0.866 41 T HN 0.142 nan 8.240 nan 0.000 0.444 42 V N 1.430 121.296 119.914 -0.081 0.000 2.295 42 V HA -0.123 3.998 4.120 0.001 0.000 0.246 42 V C 2.373 178.435 176.094 -0.053 0.000 1.049 42 V CA 1.517 63.782 62.300 -0.058 0.000 1.024 42 V CB -0.513 31.279 31.823 -0.051 0.000 0.648 42 V HN 0.495 nan 8.190 nan 0.000 0.447 43 I N -0.234 120.297 120.570 -0.065 0.000 2.439 43 I HA -0.203 3.967 4.170 0.001 0.000 0.251 43 I C 2.506 178.598 176.117 -0.041 0.000 1.139 43 I CA 1.491 62.761 61.300 -0.050 0.000 1.438 43 I CB -0.393 37.575 38.000 -0.054 0.000 1.085 43 I HN 0.303 nan 8.210 nan 0.000 0.427 44 K N 1.389 121.759 120.400 -0.051 0.000 2.097 44 K HA -0.248 4.073 4.320 0.001 0.000 0.205 44 K C 2.027 178.611 176.600 -0.026 0.000 1.050 44 K CA 1.561 57.827 56.287 -0.035 0.000 0.938 44 K CB 0.040 32.516 32.500 -0.041 0.000 0.718 44 K HN 0.042 nan 8.250 nan 0.000 0.442 45 E N 0.916 121.097 120.200 -0.032 0.000 2.085 45 E HA -0.218 4.133 4.350 0.001 0.000 0.194 45 E C 1.966 178.551 176.600 -0.024 0.000 0.994 45 E CA 1.837 58.221 56.400 -0.027 0.000 0.801 45 E CB 0.039 29.720 29.700 -0.030 0.000 0.743 45 E HN 0.428 nan 8.360 nan 0.000 0.453 46 Q N -0.620 119.165 119.800 -0.026 0.000 2.046 46 Q HA -0.104 4.237 4.340 0.001 0.000 0.200 46 Q C 2.165 178.153 176.000 -0.019 0.000 0.975 46 Q CA 1.187 56.974 55.803 -0.026 0.000 0.836 46 Q CB -0.084 28.638 28.738 -0.025 0.000 0.896 46 Q HN 0.084 nan 8.270 nan 0.000 0.428 47 R N 0.715 121.209 120.500 -0.010 0.000 2.096 47 R HA -0.046 4.294 4.340 0.001 0.000 0.235 47 R C 2.064 178.370 176.300 0.010 0.000 1.127 47 R CA 1.420 57.523 56.100 0.005 0.000 0.968 47 R CB -1.240 29.066 30.300 0.010 0.000 0.861 47 R HN 0.306 nan 8.270 nan 0.000 0.440 48 A N 1.090 123.912 122.820 0.002 0.000 1.930 48 A HA -0.149 4.172 4.320 0.001 0.000 0.217 48 A C 2.156 179.741 177.584 0.000 0.000 1.175 48 A CA 1.505 53.546 52.037 0.006 0.000 0.627 48 A CB -0.298 18.703 19.000 0.000 0.000 0.815 48 A HN 0.284 nan 8.150 nan 0.000 0.443 49 E N 0.224 120.416 120.200 -0.012 0.000 2.110 49 E HA -0.103 4.248 4.350 0.001 0.000 0.193 49 E C 1.749 178.333 176.600 -0.026 0.000 0.988 49 E CA 1.102 57.491 56.400 -0.018 0.000 0.804 49 E CB -0.390 29.292 29.700 -0.029 0.000 0.745 49 E HN 0.591 nan 8.360 nan 0.000 0.458 50 L N -0.395 120.801 121.223 -0.045 0.000 2.109 50 L HA -0.033 4.308 4.340 0.001 0.000 0.207 50 L C 2.430 179.234 176.870 -0.110 0.000 1.086 50 L CA 0.960 55.730 54.840 -0.116 0.000 0.760 50 L CB -0.461 41.555 42.059 -0.072 0.000 0.910 50 L HN 0.227 nan 8.230 nan 0.000 0.437 51 A N 0.131 122.966 122.820 0.026 0.000 1.902 51 A HA -0.227 4.094 4.320 0.001 0.000 0.217 51 A C 2.289 179.908 177.584 0.059 0.000 1.181 51 A CA 1.659 53.754 52.037 0.096 0.000 0.623 51 A CB -0.330 18.715 19.000 0.076 0.000 0.818 51 A HN 0.299 nan 8.150 nan 0.000 0.443 52 K N -1.416 118.999 120.400 0.024 0.000 2.057 52 K HA -0.212 4.109 4.320 0.001 0.000 0.207 52 K C 2.077 178.690 176.600 0.022 0.000 1.049 52 K CA 1.702 57.997 56.287 0.014 0.000 0.931 52 K CB -0.364 32.136 32.500 -0.000 0.000 0.714 52 K HN 0.755 nan 8.250 nan 0.000 0.440 53 H N 0.621 119.638 119.070 -0.090 0.000 2.319 53 H HA -0.136 4.420 4.556 0.001 0.000 0.299 53 H C 1.971 177.276 175.328 -0.038 0.000 1.092 53 H CA 1.852 57.839 56.048 -0.102 0.000 1.302 53 H CB 0.022 29.653 29.762 -0.218 0.000 1.373 53 H HN 0.260 nan 8.280 nan 0.000 0.497 54 H N -0.059 119.000 119.070 -0.018 0.000 2.387 54 H HA -0.078 4.480 4.556 0.002 0.000 0.299 54 H C 2.569 177.861 175.328 -0.061 0.000 1.090 54 H CA 1.475 57.482 56.048 -0.068 0.000 1.332 54 H CB -0.265 29.491 29.762 -0.011 0.000 1.386 54 H HN 0.379 nan 8.280 nan 0.000 0.516 55 L N 0.325 121.606 121.223 0.097 0.000 2.093 55 L HA -0.140 4.201 4.340 0.001 0.000 0.208 55 L C 2.144 179.104 176.870 0.150 0.000 1.085 55 L CA 0.949 55.847 54.840 0.098 0.000 0.755 55 L CB -0.261 41.837 42.059 0.065 0.000 0.904 55 L HN 0.096 nan 8.230 nan 0.000 0.435 56 D N -0.037 120.415 120.400 0.087 0.000 2.123 56 D HA -0.161 4.480 4.640 0.001 0.000 0.196 56 D C 2.336 178.781 176.300 0.242 0.000 0.992 56 D CA 1.124 55.226 54.000 0.170 0.000 0.833 56 D CB -0.197 40.647 40.800 0.072 0.000 0.954 56 D HN 0.082 nan 8.370 nan 0.000 0.455 57 V N 1.047 121.000 119.914 0.064 0.000 2.343 57 V HA -0.209 3.912 4.120 0.001 0.000 0.247 57 V C 2.631 178.822 176.094 0.163 0.000 1.051 57 V CA 1.086 63.442 62.300 0.094 0.000 1.036 57 V CB -0.370 31.471 31.823 0.030 0.000 0.654 57 V HN 0.211 nan 8.190 nan 0.000 0.451 58 L N -1.672 119.634 121.223 0.140 0.000 2.027 58 L HA -0.205 4.135 4.340 0.001 0.000 0.206 58 L C 2.324 179.353 176.870 0.265 0.000 1.074 58 L CA 2.211 57.074 54.840 0.039 0.000 0.745 58 L CB -0.563 41.486 42.059 -0.018 0.000 0.898 58 L HN 0.552 nan 8.230 nan 0.000 0.433 59 W N 1.075 122.558 121.300 0.306 0.000 2.338 59 W HA -0.264 4.396 4.660 0.001 0.000 0.304 59 W C 2.858 179.626 176.519 0.415 0.000 1.212 59 W CA 2.062 59.697 57.345 0.483 0.000 1.264 59 W CB -0.167 29.483 29.460 0.315 0.000 1.142 59 W HN 0.237 nan 8.180 nan 0.000 0.512 60 S N -1.502 114.322 115.700 0.206 0.000 2.456 60 S HA -0.022 4.449 4.470 0.001 0.000 0.224 60 S C 1.203 175.796 174.600 -0.012 0.000 1.035 60 S CA 1.223 59.381 58.200 -0.071 0.000 0.940 60 S CB -0.227 63.035 63.200 0.103 0.000 0.799 60 S HN 0.169 nan 8.310 nan 0.000 0.508 61 D N -0.331 120.101 120.400 0.052 0.000 2.431 61 D HA 0.191 4.832 4.640 0.001 0.000 0.235 61 D C 1.459 177.677 176.300 -0.136 0.000 0.980 61 D CA 0.526 54.553 54.000 0.044 0.000 0.912 61 D CB -0.333 40.593 40.800 0.210 0.000 1.056 61 D HN 0.431 nan 8.370 nan 0.000 0.494 62 Y N 0.717 120.697 120.300 -0.532 0.000 2.153 62 Y HA 0.121 4.672 4.550 0.002 0.000 0.289 62 Y C 0.100 175.701 175.900 -0.499 0.000 1.119 62 Y CA 0.511 58.056 58.100 -0.925 0.000 1.116 62 Y CB -0.280 37.361 38.460 -1.366 0.000 1.004 62 Y HN -0.277 nan 8.280 nan 0.000 0.501 63 F N 3.248 122.996 119.950 -0.336 0.000 2.578 63 F HA 0.172 4.701 4.527 0.003 0.000 0.376 63 F C 0.423 176.139 175.800 -0.141 0.000 1.085 63 F CA -0.145 57.643 58.000 -0.353 0.000 1.260 63 F CB 0.177 38.895 39.000 -0.470 0.000 1.095 63 F HN -0.061 nan 8.300 nan 0.000 0.573 64 K N 4.673 125.192 120.400 0.197 0.000 2.211 64 K HA 0.349 4.669 4.320 0.001 0.000 0.237 64 K C -1.752 174.844 176.600 -0.006 0.000 1.002 64 K CA -2.073 54.198 56.287 -0.027 0.000 0.885 64 K CB 0.699 33.070 32.500 -0.215 0.000 1.136 64 K HN 0.089 nan 8.250 nan 0.000 0.448 65 P HA -0.144 nan 4.420 nan 0.000 0.216 65 P C -1.533 175.789 177.300 0.037 0.000 1.154 65 P CA 1.731 64.921 63.100 0.150 0.000 0.865 65 P CB -0.518 31.215 31.700 0.054 0.000 0.789 66 P HA -0.172 nan 4.420 nan 0.000 0.216 66 P C 1.142 178.339 177.300 -0.171 0.000 1.150 66 P CA 1.525 64.510 63.100 -0.191 0.000 0.837 66 P CB -0.507 31.014 31.700 -0.299 0.000 0.786 67 H N -2.375 116.626 119.070 -0.115 0.000 2.353 67 H HA -0.088 4.469 4.556 0.002 0.000 0.300 67 H C 1.534 176.732 175.328 -0.216 0.000 1.090 67 H CA 0.954 56.906 56.048 -0.161 0.000 1.327 67 H CB -0.733 28.843 29.762 -0.310 0.000 1.383 67 H HN 0.108 nan 8.280 nan 0.000 0.508 68 F N 0.973 120.939 119.950 0.026 0.000 2.365 68 F HA -0.097 4.431 4.527 0.002 0.000 0.300 68 F C 2.168 177.968 175.800 0.000 0.000 1.090 68 F CA 0.753 58.703 58.000 -0.082 0.000 1.408 68 F CB 0.057 38.933 39.000 -0.207 0.000 1.060 68 F HN 0.174 nan 8.300 nan 0.000 0.534 69 E N -0.532 119.748 120.200 0.132 0.000 2.122 69 E HA -0.032 4.319 4.350 0.001 0.000 0.190 69 E C 2.307 178.899 176.600 -0.013 0.000 0.977 69 E CA 0.829 57.267 56.400 0.063 0.000 0.820 69 E CB -0.382 29.335 29.700 0.029 0.000 0.770 69 E HN 0.230 nan 8.360 nan 0.000 0.462 70 S N 0.059 115.718 115.700 -0.068 0.000 2.406 70 S HA -0.062 4.409 4.470 0.001 0.000 0.228 70 S C 0.183 174.511 174.600 -0.453 0.000 1.020 70 S CA 0.729 58.770 58.200 -0.266 0.000 0.965 70 S CB -0.057 62.953 63.200 -0.316 0.000 0.798 70 S HN 0.211 nan 8.310 nan 0.000 0.488 71 Y N 0.321 120.607 120.300 -0.023 0.000 2.787 71 Y HA 0.367 4.918 4.550 0.002 0.000 0.352 71 Y C -2.297 173.607 175.900 0.007 0.000 1.027 71 Y CA -2.407 55.677 58.100 -0.028 0.000 1.219 71 Y CB 0.881 39.287 38.460 -0.091 0.000 1.110 71 Y HN 0.063 nan 8.280 nan 0.000 0.614 72 P HA -0.235 nan 4.420 nan 0.000 0.220 72 P C 1.333 178.726 177.300 0.154 0.000 1.144 72 P CA 1.565 64.744 63.100 0.132 0.000 0.800 72 P CB 0.413 32.163 31.700 0.084 0.000 0.772 73 E N -0.573 119.716 120.200 0.147 0.000 2.478 73 E HA -0.052 4.298 4.350 0.001 0.000 0.194 73 E C 1.743 178.417 176.600 0.124 0.000 1.045 73 E CA 0.212 56.690 56.400 0.130 0.000 0.868 73 E CB -0.995 28.773 29.700 0.113 0.000 0.885 73 E HN 0.154 nan 8.360 nan 0.000 0.505 74 L N 2.049 123.340 121.223 0.115 0.000 1.990 74 L HA -0.219 4.122 4.340 0.001 0.000 0.213 74 L C 2.427 179.401 176.870 0.173 0.000 1.072 74 L CA 1.952 56.811 54.840 0.032 0.000 0.755 74 L CB -0.883 41.078 42.059 -0.164 0.000 0.889 74 L HN 0.182 nan 8.230 nan 0.000 0.432 75 H N -0.982 118.286 119.070 0.330 0.000 2.289 75 H HA -0.147 4.410 4.556 0.002 0.000 0.296 75 H C 2.123 177.493 175.328 0.070 0.000 1.091 75 H CA 2.130 58.332 56.048 0.256 0.000 1.274 75 H CB -0.689 29.161 29.762 0.146 0.000 1.364 75 H HN 0.372 nan 8.280 nan 0.000 0.490 76 T N 1.728 116.392 114.554 0.184 0.000 2.788 76 T HA -0.128 4.222 4.350 0.001 0.000 0.268 76 T C 2.230 176.923 174.700 -0.012 0.000 1.044 76 T CA 1.070 63.203 62.100 0.055 0.000 1.139 76 T CB -0.447 68.458 68.868 0.061 0.000 0.867 76 T HN 0.082 nan 8.240 nan 0.000 0.454 77 L N 1.354 122.592 121.223 0.024 0.000 1.994 77 L HA -0.039 4.302 4.340 0.001 0.000 0.208 77 L C 2.433 179.245 176.870 -0.096 0.000 1.071 77 L CA 1.603 56.435 54.840 -0.013 0.000 0.745 77 L CB -0.760 41.326 42.059 0.045 0.000 0.892 77 L HN 0.077 nan 8.230 nan 0.000 0.431 78 V N 0.266 120.160 119.914 -0.034 0.000 2.343 78 V HA -0.296 3.825 4.120 0.001 0.000 0.247 78 V C 2.523 178.497 176.094 -0.199 0.000 1.051 78 V CA 2.045 64.307 62.300 -0.063 0.000 1.036 78 V CB -1.082 30.769 31.823 0.046 0.000 0.654 78 V HN 0.620 nan 8.190 nan 0.000 0.451 79 N N 0.206 118.768 118.700 -0.230 0.000 2.104 79 N HA -0.219 4.522 4.740 0.001 0.000 0.190 79 N C 1.881 177.230 175.510 -0.269 0.000 1.024 79 N CA 1.804 54.692 53.050 -0.270 0.000 0.853 79 N CB 0.022 38.374 38.487 -0.225 0.000 1.008 79 N HN 0.629 nan 8.380 nan 0.000 0.424 80 E N 0.176 120.177 120.200 -0.331 0.000 2.150 80 E HA -0.091 4.260 4.350 0.001 0.000 0.193 80 E C 1.981 178.172 176.600 -0.681 0.000 0.985 80 E CA 0.849 56.942 56.400 -0.511 0.000 0.814 80 E CB -0.060 29.222 29.700 -0.697 0.000 0.752 80 E HN 0.407 nan 8.360 nan 0.000 0.466 81 A N 1.231 123.693 122.820 -0.596 0.000 1.873 81 A HA -0.157 4.164 4.320 0.001 0.000 0.215 81 A C 2.560 180.047 177.584 -0.161 0.000 1.186 81 A CA 1.676 53.510 52.037 -0.338 0.000 0.616 81 A CB -0.888 18.035 19.000 -0.128 0.000 0.823 81 A HN 0.234 nan 8.150 nan 0.000 0.442 82 V N -2.071 117.747 119.914 -0.161 0.000 2.427 82 V HA -0.174 3.947 4.120 0.001 0.000 0.248 82 V C 1.981 178.013 176.094 -0.103 0.000 1.051 82 V CA 2.292 64.525 62.300 -0.111 0.000 1.048 82 V CB -0.879 30.863 31.823 -0.135 0.000 0.666 82 V HN 0.475 nan 8.190 nan 0.000 0.456 83 K N 0.968 121.285 120.400 -0.138 0.000 2.148 83 K HA 0.117 4.438 4.320 0.001 0.000 0.204 83 K C 2.369 178.932 176.600 -0.062 0.000 1.050 83 K CA 1.305 57.531 56.287 -0.102 0.000 0.942 83 K CB -0.408 32.022 32.500 -0.117 0.000 0.724 83 K HN 0.600 nan 8.250 nan 0.000 0.446 84 A N 1.063 123.844 122.820 -0.064 0.000 1.969 84 A HA -0.080 4.241 4.320 0.001 0.000 0.218 84 A C 1.998 179.600 177.584 0.029 0.000 1.169 84 A CA 1.037 53.090 52.037 0.027 0.000 0.635 84 A CB -0.386 18.695 19.000 0.134 0.000 0.810 84 A HN 0.149 nan 8.150 nan 0.000 0.445 85 L N -0.773 120.454 121.223 0.005 0.000 2.156 85 L HA -0.095 4.246 4.340 0.001 0.000 0.208 85 L C 2.719 179.588 176.870 -0.002 0.000 1.095 85 L CA 1.171 56.016 54.840 0.009 0.000 0.770 85 L CB -0.248 41.814 42.059 0.004 0.000 0.914 85 L HN 0.291 nan 8.230 nan 0.000 0.439 86 S N -0.173 115.518 115.700 -0.016 0.000 2.402 86 S HA -0.109 4.361 4.470 0.001 0.000 0.229 86 S C 2.111 176.705 174.600 -0.010 0.000 1.021 86 S CA 1.103 59.292 58.200 -0.019 0.000 0.974 86 S CB -0.123 63.059 63.200 -0.030 0.000 0.800 86 S HN 0.490 nan 8.310 nan 0.000 0.484 87 A N 1.072 123.890 122.820 -0.003 0.000 2.014 87 A HA 0.308 4.629 4.320 0.001 0.000 0.218 87 A C 2.229 179.818 177.584 0.008 0.000 1.163 87 A CA 1.306 53.346 52.037 0.004 0.000 0.652 87 A CB -0.673 18.337 19.000 0.015 0.000 0.808 87 A HN 0.483 nan 8.150 nan 0.000 0.449 88 A N -0.022 122.805 122.820 0.012 0.000 1.968 88 A HA -0.051 4.270 4.320 0.001 0.000 0.217 88 A C 2.058 179.643 177.584 0.002 0.000 1.169 88 A CA 1.485 53.529 52.037 0.012 0.000 0.638 88 A CB -0.313 18.698 19.000 0.019 0.000 0.812 88 A HN 0.496 nan 8.150 nan 0.000 0.446 89 K N -0.160 120.238 120.400 -0.003 0.000 2.032 89 K HA -0.101 4.220 4.320 0.001 0.000 0.209 89 K C 1.872 178.464 176.600 -0.013 0.000 1.048 89 K CA 1.350 57.631 56.287 -0.011 0.000 0.927 89 K CB -0.294 32.197 32.500 -0.014 0.000 0.712 89 K HN 0.405 nan 8.250 nan 0.000 0.441 90 A N 0.772 123.586 122.820 -0.010 0.000 2.252 90 A HA 0.033 4.354 4.320 0.001 0.000 0.207 90 A C 0.612 178.192 177.584 -0.007 0.000 1.194 90 A CA 0.206 52.237 52.037 -0.010 0.000 0.809 90 A CB -0.006 18.989 19.000 -0.009 0.000 0.814 90 A HN 0.168 nan 8.150 nan 0.000 0.482 91 S N -1.770 113.928 115.700 -0.004 0.000 2.595 91 S HA 0.473 4.944 4.470 0.001 0.000 0.281 91 S C 0.716 175.316 174.600 -0.001 0.000 1.117 91 S CA 0.323 58.522 58.200 -0.001 0.000 0.873 91 S CB 1.545 64.748 63.200 0.005 0.000 1.108 91 S HN 0.542 nan 8.310 nan 0.000 0.477 92 T N -0.799 113.757 114.554 0.002 0.000 3.054 92 T HA 0.247 4.597 4.350 0.001 0.000 0.255 92 T C 0.035 174.743 174.700 0.013 0.000 1.035 92 T CA -0.158 61.945 62.100 0.006 0.000 0.941 92 T CB -0.165 68.708 68.868 0.008 0.000 1.026 92 T HN 0.489 nan 8.240 nan 0.000 0.533 93 D N 2.991 123.399 120.400 0.012 0.000 2.339 93 D HA 0.230 4.871 4.640 0.001 0.000 0.256 93 D C -1.685 174.624 176.300 0.015 0.000 1.214 93 D CA -2.404 51.605 54.000 0.014 0.000 0.877 93 D CB 1.806 42.613 40.800 0.012 0.000 1.111 93 D HN 0.019 nan 8.370 nan 0.000 0.478 94 P HA -0.138 nan 4.420 nan 0.000 0.220 94 P C 0.874 178.183 177.300 0.015 0.000 1.144 94 P CA 1.187 64.298 63.100 0.018 0.000 0.800 94 P CB 0.231 31.942 31.700 0.019 0.000 0.772 95 A N -0.202 122.626 122.820 0.012 0.000 1.902 95 A HA -0.207 4.113 4.320 0.001 0.000 0.217 95 A C 2.291 179.883 177.584 0.014 0.000 1.181 95 A CA 2.552 54.595 52.037 0.009 0.000 0.623 95 A CB -1.980 17.024 19.000 0.007 0.000 0.818 95 A HN 0.343 nan 8.150 nan 0.000 0.443 96 T N -2.456 112.109 114.554 0.019 0.000 2.788 96 T HA -0.022 4.329 4.350 0.001 0.000 0.268 96 T C 1.894 176.615 174.700 0.034 0.000 1.044 96 T CA 1.674 63.791 62.100 0.028 0.000 1.139 96 T CB -0.989 67.894 68.868 0.025 0.000 0.867 96 T HN 0.437 nan 8.240 nan 0.000 0.454 97 G N 0.876 109.691 108.800 0.026 0.000 2.418 97 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 97 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 97 G C 1.648 176.565 174.900 0.029 0.000 1.158 97 G CA 0.967 46.084 45.100 0.028 0.000 0.771 97 G HN 0.535 nan 8.290 nan 0.000 0.545 98 Q N 0.726 120.538 119.800 0.018 0.000 2.050 98 Q HA -0.031 4.309 4.340 0.001 0.000 0.202 98 Q C 2.390 178.390 176.000 -0.001 0.000 0.980 98 Q CA 1.963 57.771 55.803 0.007 0.000 0.840 98 Q CB -0.401 28.336 28.738 -0.002 0.000 0.898 98 Q HN 0.530 nan 8.270 nan 0.000 0.424 99 K N -0.734 119.667 120.400 0.002 0.000 2.074 99 K HA -0.178 4.143 4.320 0.001 0.000 0.209 99 K C 1.864 178.499 176.600 0.059 0.000 1.048 99 K CA 1.462 57.739 56.287 -0.018 0.000 0.926 99 K CB -0.376 32.141 32.500 0.028 0.000 0.713 99 K HN 0.255 nan 8.250 nan 0.000 0.444 100 A N 1.152 124.048 122.820 0.127 0.000 1.933 100 A HA -0.121 4.199 4.320 0.001 0.000 0.218 100 A C 2.118 179.787 177.584 0.143 0.000 1.175 100 A CA 1.293 53.443 52.037 0.188 0.000 0.628 100 A CB -0.551 18.514 19.000 0.109 0.000 0.814 100 A HN 0.349 nan 8.150 nan 0.000 0.444 101 L N -0.529 120.737 121.223 0.071 0.000 2.093 101 L HA -0.178 4.163 4.340 0.001 0.000 0.208 101 L C 1.999 178.887 176.870 0.030 0.000 1.085 101 L CA 1.319 56.187 54.840 0.047 0.000 0.755 101 L CB -0.558 41.517 42.059 0.026 0.000 0.904 101 L HN 0.339 nan 8.230 nan 0.000 0.435 102 D N -0.772 119.615 120.400 -0.022 0.000 2.117 102 D HA -0.201 4.440 4.640 0.001 0.000 0.198 102 D C 2.063 178.330 176.300 -0.056 0.000 0.982 102 D CA 1.372 55.323 54.000 -0.081 0.000 0.828 102 D CB -0.194 40.495 40.800 -0.186 0.000 0.967 102 D HN 0.263 nan 8.370 nan 0.000 0.464 103 Y N 1.162 121.469 120.300 0.011 0.000 2.181 103 Y HA -0.083 4.467 4.550 0.001 0.000 0.288 103 Y C 2.477 178.384 175.900 0.011 0.000 1.146 103 Y CA 0.450 58.556 58.100 0.010 0.000 1.164 103 Y CB -0.493 37.971 38.460 0.006 0.000 0.982 103 Y HN -0.015 nan 8.280 nan 0.000 0.515 104 I N -0.818 119.854 120.570 0.170 0.000 2.361 104 I HA -0.329 3.842 4.170 0.001 0.000 0.251 104 I C 2.510 178.668 176.117 0.068 0.000 1.133 104 I CA 1.048 62.404 61.300 0.095 0.000 1.413 104 I CB -0.611 37.428 38.000 0.064 0.000 1.073 104 I HN 0.189 nan 8.210 nan 0.000 0.424 105 A N 0.638 123.496 122.820 0.064 0.000 1.858 105 A HA -0.250 4.071 4.320 0.001 0.000 0.216 105 A C 2.255 179.881 177.584 0.070 0.000 1.190 105 A CA 1.507 53.580 52.037 0.060 0.000 0.617 105 A CB -0.653 18.371 19.000 0.039 0.000 0.827 105 A HN 0.463 nan 8.150 nan 0.000 0.443 106 Q N -0.441 119.399 119.800 0.067 0.000 2.096 106 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 106 Q C 2.055 178.087 176.000 0.053 0.000 0.982 106 Q CA 1.656 57.497 55.803 0.064 0.000 0.850 106 Q CB -0.421 28.367 28.738 0.082 0.000 0.901 106 Q HN 0.747 nan 8.270 nan 0.000 0.422 107 I N 0.738 121.347 120.570 0.066 0.000 2.315 107 I HA -0.233 3.938 4.170 0.001 0.000 0.248 107 I C 1.990 178.148 176.117 0.068 0.000 1.117 107 I CA 1.306 62.640 61.300 0.057 0.000 1.404 107 I CB -0.260 37.790 38.000 0.083 0.000 1.071 107 I HN 0.218 nan 8.210 nan 0.000 0.419 108 D N 1.032 121.462 120.400 0.050 0.000 2.178 108 D HA -0.232 4.409 4.640 0.001 0.000 0.202 108 D C 2.204 178.604 176.300 0.167 0.000 0.974 108 D CA 1.192 55.217 54.000 0.043 0.000 0.841 108 D CB 0.107 40.955 40.800 0.080 0.000 0.953 108 D HN 0.122 nan 8.370 nan 0.000 0.478 109 K N 0.070 120.567 120.400 0.161 0.000 2.001 109 K HA -0.086 4.234 4.320 0.001 0.000 0.208 109 K C 2.159 178.827 176.600 0.114 0.000 1.048 109 K CA 1.133 57.531 56.287 0.185 0.000 0.932 109 K CB -0.141 32.429 32.500 0.116 0.000 0.715 109 K HN 0.198 nan 8.250 nan 0.000 0.437 110 I N 0.736 121.294 120.570 -0.020 0.000 2.264 110 I HA -0.265 3.906 4.170 0.001 0.000 0.248 110 I C 2.244 178.300 176.117 -0.103 0.000 1.111 110 I CA 1.070 62.224 61.300 -0.242 0.000 1.382 110 I CB -0.334 37.359 38.000 -0.513 0.000 1.060 110 I HN 0.204 nan 8.210 nan 0.000 0.418 111 F N 0.921 120.788 119.950 -0.138 0.000 2.095 111 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 111 F C 2.095 177.699 175.800 -0.327 0.000 1.104 111 F CA 1.632 59.466 58.000 -0.277 0.000 1.232 111 F CB -0.528 38.114 39.000 -0.596 0.000 0.987 111 F HN -0.005 nan 8.300 nan 0.000 0.475 112 W N 0.801 122.102 121.300 0.000 0.000 2.402 112 W HA -0.075 4.585 4.660 0.000 0.000 0.286 112 W C 2.424 178.890 176.519 -0.088 0.000 1.221 112 W CA 1.004 58.300 57.345 -0.082 0.000 1.257 112 W CB -0.403 29.085 29.460 0.047 0.000 1.120 112 W HN 0.032 nan 8.180 nan 0.000 0.551 113 E N -0.283 120.017 120.200 0.166 0.000 2.077 113 E HA -0.220 4.131 4.350 0.001 0.000 0.193 113 E C 2.217 178.884 176.600 0.111 0.000 0.989 113 E CA 2.062 58.551 56.400 0.149 0.000 0.800 113 E CB -0.407 29.401 29.700 0.181 0.000 0.746 113 E HN 0.279 nan 8.360 nan 0.000 0.452 114 T N -0.634 113.935 114.554 0.024 0.000 2.962 114 T HA -0.046 4.305 4.350 0.001 0.000 0.270 114 T C 1.774 176.455 174.700 -0.033 0.000 1.088 114 T CA 0.577 62.685 62.100 0.013 0.000 1.127 114 T CB 0.128 68.898 68.868 -0.163 0.000 0.883 114 T HN -0.131 nan 8.240 nan 0.000 0.493 115 K N 1.990 122.321 120.400 -0.116 0.000 2.005 115 K HA 0.017 4.338 4.320 0.001 0.000 0.206 115 K C 2.512 179.149 176.600 0.062 0.000 1.044 115 K CA 1.681 57.929 56.287 -0.065 0.000 0.942 115 K CB -0.399 32.054 32.500 -0.079 0.000 0.727 115 K HN 0.691 nan 8.250 nan 0.000 0.439 116 K N 0.565 121.030 120.400 0.108 0.000 2.103 116 K HA -0.026 4.294 4.320 0.001 0.000 0.207 116 K C 1.242 177.884 176.600 0.069 0.000 1.048 116 K CA 1.040 57.381 56.287 0.090 0.000 0.930 116 K CB -0.361 32.194 32.500 0.091 0.000 0.716 116 K HN 0.008 nan 8.250 nan 0.000 0.444 117 A N 0.000 122.865 122.820 0.074 0.000 2.254 117 A HA 0.000 4.321 4.320 0.001 0.000 0.244 117 A CA 0.000 52.078 52.037 0.068 0.000 0.836 117 A CB 0.000 19.053 19.000 0.089 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486