REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q0d_1_L 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 0.000 175.288 175.328 -0.067 0.000 0.993 1 H CA 0.000 55.835 56.048 -0.355 0.000 1.023 1 H CB 0.000 29.612 29.762 -0.250 0.000 1.292 2 C N -0.333 118.940 119.300 -0.044 0.000 2.906 2 C HA 0.435 4.895 4.460 -0.000 0.000 0.274 2 C C 0.890 175.881 174.990 0.003 0.000 1.257 2 C CA 0.394 59.349 59.018 -0.103 0.000 1.695 2 C CB -0.077 27.604 27.740 -0.097 0.000 1.958 2 C HN 0.518 nan 8.230 nan 0.000 0.619 3 D N -0.673 119.757 120.400 0.050 0.000 3.090 3 D HA -0.169 4.471 4.640 -0.000 0.000 0.215 3 D C 0.643 176.975 176.300 0.053 0.000 1.140 3 D CA 0.940 54.984 54.000 0.074 0.000 0.937 3 D CB -1.328 39.514 40.800 0.069 0.000 1.108 3 D HN 0.523 nan 8.370 nan 0.000 0.420 4 L N 0.758 122.005 121.223 0.040 0.000 1.994 4 L HA 0.136 4.476 4.340 -0.000 0.000 0.208 4 L C -1.017 175.876 176.870 0.037 0.000 1.071 4 L CA 1.583 56.443 54.840 0.032 0.000 0.745 4 L CB -1.209 40.864 42.059 0.025 0.000 0.892 4 L HN 0.166 nan 8.230 nan 0.000 0.431 5 P HA 0.155 nan 4.420 nan 0.000 0.281 5 P C 0.269 177.586 177.300 0.029 0.000 1.249 5 P CA -0.108 63.025 63.100 0.055 0.000 0.810 5 P CB 1.399 33.157 31.700 0.097 0.000 1.008 6 C N -2.068 117.230 119.300 -0.004 0.000 2.865 6 C HA 0.539 4.998 4.460 -0.000 0.000 0.280 6 C C 1.582 176.546 174.990 -0.043 0.000 1.255 6 C CA 0.401 59.407 59.018 -0.020 0.000 1.705 6 C CB -1.081 26.650 27.740 -0.015 0.000 2.080 6 C HN 0.802 nan 8.230 nan 0.000 0.591 7 G N 0.903 109.674 108.800 -0.050 0.000 2.162 7 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 7 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 7 G C -0.135 174.739 174.900 -0.044 0.000 0.976 7 G CA 0.385 45.502 45.100 0.028 0.000 0.655 7 G HN 0.933 nan 8.290 nan 0.000 0.533 8 V N 0.607 120.346 119.914 -0.292 0.000 2.357 8 V HA 0.755 4.875 4.120 -0.000 0.000 0.284 8 V C -0.379 175.332 176.094 -0.638 0.000 1.018 8 V CA -0.740 61.355 62.300 -0.341 0.000 0.841 8 V CB 0.954 32.560 31.823 -0.362 0.000 0.991 8 V HN 0.273 nan 8.190 nan 0.000 0.437 9 Y N 2.027 122.208 120.300 -0.198 0.000 2.562 9 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 9 Y C -0.420 175.220 175.900 -0.432 0.000 1.045 9 Y CA -1.037 56.885 58.100 -0.296 0.000 1.028 9 Y CB 2.402 40.706 38.460 -0.260 0.000 1.297 9 Y HN 0.557 nan 8.280 nan 0.000 0.463 10 D N 1.717 121.850 120.400 -0.446 0.000 2.614 10 D HA 0.237 4.877 4.640 -0.000 0.000 0.203 10 D C -2.585 173.374 176.300 -0.568 0.000 1.312 10 D CA -1.598 52.062 54.000 -0.567 0.000 0.889 10 D CB 2.593 43.281 40.800 -0.187 0.000 1.615 10 D HN 0.126 nan 8.370 nan 0.000 0.567 11 P HA -0.030 nan 4.420 nan 0.000 0.226 11 P C 1.101 178.274 177.300 -0.213 0.000 1.146 11 P CA 0.953 63.783 63.100 -0.451 0.000 0.773 11 P CB 0.307 31.748 31.700 -0.433 0.000 0.772 12 A N -0.160 122.565 122.820 -0.159 0.000 1.986 12 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 12 A C 2.197 179.711 177.584 -0.117 0.000 1.171 12 A CA 1.582 53.572 52.037 -0.077 0.000 0.640 12 A CB -1.083 17.898 19.000 -0.031 0.000 0.811 12 A HN 0.241 nan 8.150 nan 0.000 0.451 13 Q N -0.794 118.872 119.800 -0.222 0.000 2.096 13 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 13 Q C 2.464 178.314 176.000 -0.251 0.000 0.982 13 Q CA 1.513 57.093 55.803 -0.371 0.000 0.850 13 Q CB -0.379 27.897 28.738 -0.770 0.000 0.901 13 Q HN 0.712 nan 8.270 nan 0.000 0.422 14 A N 1.193 123.936 122.820 -0.130 0.000 1.898 14 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 14 A C 2.050 179.666 177.584 0.054 0.000 1.181 14 A CA 1.276 53.358 52.037 0.075 0.000 0.620 14 A CB -0.488 18.554 19.000 0.071 0.000 0.819 14 A HN 0.219 nan 8.150 nan 0.000 0.442 15 R N -0.095 120.410 120.500 0.009 0.000 2.083 15 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 15 R C 1.960 178.276 176.300 0.028 0.000 1.137 15 R CA 1.963 58.077 56.100 0.022 0.000 0.951 15 R CB -0.458 29.850 30.300 0.013 0.000 0.851 15 R HN 0.549 nan 8.270 nan 0.000 0.434 16 I N 1.026 121.605 120.570 0.015 0.000 2.208 16 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 16 I C 2.229 178.373 176.117 0.045 0.000 1.097 16 I CA 1.231 62.545 61.300 0.023 0.000 1.363 16 I CB -0.323 37.682 38.000 0.010 0.000 1.051 16 I HN 0.229 nan 8.210 nan 0.000 0.413 17 E N 0.944 121.187 120.200 0.072 0.000 2.106 17 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 17 E C 2.346 178.987 176.600 0.068 0.000 0.984 17 E CA 1.383 57.835 56.400 0.088 0.000 0.806 17 E CB -0.302 29.485 29.700 0.145 0.000 0.750 17 E HN 0.500 nan 8.360 nan 0.000 0.458 18 A N 1.436 124.296 122.820 0.067 0.000 1.969 18 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 18 A C 2.003 179.614 177.584 0.045 0.000 1.169 18 A CA 1.328 53.399 52.037 0.056 0.000 0.635 18 A CB -0.375 18.661 19.000 0.060 0.000 0.810 18 A HN 0.209 nan 8.150 nan 0.000 0.445 19 E N -0.117 120.108 120.200 0.041 0.000 2.106 19 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 19 E C 2.222 178.843 176.600 0.035 0.000 0.984 19 E CA 1.240 57.661 56.400 0.034 0.000 0.806 19 E CB -0.162 29.555 29.700 0.029 0.000 0.750 19 E HN 0.568 nan 8.360 nan 0.000 0.458 20 S N 0.562 116.285 115.700 0.038 0.000 2.368 20 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 20 S C 2.235 176.857 174.600 0.036 0.000 1.030 20 S CA 0.749 58.972 58.200 0.038 0.000 0.999 20 S CB -0.126 63.097 63.200 0.039 0.000 0.844 20 S HN 0.058 nan 8.310 nan 0.000 0.459 21 V N 2.049 121.984 119.914 0.035 0.000 2.255 21 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 21 V C 2.434 178.547 176.094 0.032 0.000 1.051 21 V CA 1.934 64.252 62.300 0.030 0.000 1.018 21 V CB -0.517 31.325 31.823 0.032 0.000 0.641 21 V HN 0.445 nan 8.190 nan 0.000 0.445 22 K N -0.024 120.396 120.400 0.034 0.000 2.057 22 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 22 K C 2.203 178.825 176.600 0.037 0.000 1.049 22 K CA 1.446 57.753 56.287 0.032 0.000 0.931 22 K CB -0.313 32.204 32.500 0.029 0.000 0.714 22 K HN 0.427 nan 8.250 nan 0.000 0.440 23 A N 1.383 124.227 122.820 0.040 0.000 1.902 23 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 23 A C 2.051 179.674 177.584 0.065 0.000 1.181 23 A CA 1.446 53.512 52.037 0.047 0.000 0.623 23 A CB -0.544 18.483 19.000 0.045 0.000 0.818 23 A HN 0.344 nan 8.150 nan 0.000 0.443 24 I N -0.639 119.969 120.570 0.063 0.000 2.226 24 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 24 I C 2.763 178.932 176.117 0.086 0.000 1.100 24 I CA 1.480 62.826 61.300 0.078 0.000 1.374 24 I CB -0.471 37.548 38.000 0.032 0.000 1.057 24 I HN 0.448 nan 8.210 nan 0.000 0.413 25 Q N 0.584 120.419 119.800 0.058 0.000 2.124 25 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 25 Q C 2.064 178.106 176.000 0.068 0.000 0.977 25 Q CA 1.492 57.328 55.803 0.055 0.000 0.850 25 Q CB -0.129 28.631 28.738 0.037 0.000 0.901 25 Q HN 0.562 nan 8.270 nan 0.000 0.429 26 E N 0.848 121.085 120.200 0.063 0.000 2.110 26 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 26 E C 1.867 178.509 176.600 0.071 0.000 0.988 26 E CA 0.858 57.290 56.400 0.054 0.000 0.804 26 E CB 0.025 29.750 29.700 0.041 0.000 0.745 26 E HN 0.249 nan 8.360 nan 0.000 0.458 27 K N 0.331 120.798 120.400 0.111 0.000 2.097 27 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 27 K C 2.091 178.816 176.600 0.208 0.000 1.050 27 K CA 1.078 57.449 56.287 0.140 0.000 0.938 27 K CB -0.039 32.617 32.500 0.260 0.000 0.718 27 K HN 0.119 nan 8.250 nan 0.000 0.442 28 M N 0.176 119.941 119.600 0.276 0.000 2.374 28 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 28 M C 2.195 178.585 176.300 0.151 0.000 1.067 28 M CA 1.084 56.558 55.300 0.291 0.000 1.103 28 M CB -0.153 32.546 32.600 0.165 0.000 1.402 28 M HN 0.158 nan 8.290 nan 0.000 0.444 29 A N 0.010 122.886 122.820 0.094 0.000 2.066 29 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 29 A C 2.201 179.805 177.584 0.034 0.000 1.157 29 A CA 1.673 53.742 52.037 0.054 0.000 0.670 29 A CB -0.414 18.609 19.000 0.038 0.000 0.804 29 A HN 0.483 nan 8.150 nan 0.000 0.453 30 A N -1.167 121.665 122.820 0.021 0.000 2.055 30 A HA 0.201 4.521 4.320 -0.000 0.000 0.205 30 A C 0.855 178.408 177.584 -0.052 0.000 1.235 30 A CA 0.112 52.138 52.037 -0.018 0.000 0.822 30 A CB 0.009 18.987 19.000 -0.035 0.000 0.903 30 A HN 0.358 nan 8.150 nan 0.000 0.473 31 N N 1.549 120.196 118.700 -0.088 0.000 2.462 31 N HA 0.220 4.960 4.740 -0.000 0.000 0.242 31 N C -0.991 174.535 175.510 0.027 0.000 1.010 31 N CA 0.098 53.039 53.050 -0.181 0.000 0.939 31 N CB 1.164 39.219 38.487 -0.719 0.000 1.127 31 N HN 0.359 nan 8.380 nan 0.000 0.509 32 D N 0.698 121.117 120.400 0.032 0.000 2.342 32 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 32 D C -0.091 176.267 176.300 0.097 0.000 1.101 32 D CA -0.389 53.658 54.000 0.079 0.000 0.837 32 D CB -0.073 40.753 40.800 0.042 0.000 0.938 32 D HN 0.423 nan 8.370 nan 0.000 0.508 33 D N 0.154 120.626 120.400 0.119 0.000 2.458 33 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 33 D C 1.243 177.641 176.300 0.165 0.000 1.146 33 D CA -0.408 53.676 54.000 0.141 0.000 0.877 33 D CB 0.785 41.680 40.800 0.158 0.000 1.176 33 D HN -0.010 nan 8.370 nan 0.000 0.461 34 L N 4.860 126.135 121.223 0.086 0.000 1.990 34 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 34 L C 1.557 178.378 176.870 -0.083 0.000 1.072 34 L CA 2.101 56.922 54.840 -0.033 0.000 0.755 34 L CB -0.987 40.987 42.059 -0.143 0.000 0.889 34 L HN 0.683 nan 8.230 nan 0.000 0.432 35 H N -2.058 117.053 119.070 0.069 0.000 2.421 35 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 35 H C 1.751 177.115 175.328 0.059 0.000 1.087 35 H CA 2.036 58.115 56.048 0.052 0.000 1.330 35 H CB -0.409 29.384 29.762 0.053 0.000 1.388 35 H HN 0.481 nan 8.280 nan 0.000 0.526 36 F N 1.531 121.541 119.950 0.100 0.000 2.146 36 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 36 F C 2.148 177.964 175.800 0.027 0.000 1.096 36 F CA 1.154 59.188 58.000 0.056 0.000 1.275 36 F CB -0.084 38.941 39.000 0.043 0.000 1.008 36 F HN 0.021 nan 8.300 nan 0.000 0.480 37 Q N 0.719 120.497 119.800 -0.036 0.000 2.135 37 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 37 Q C 2.488 178.374 176.000 -0.190 0.000 0.981 37 Q CA 2.102 57.830 55.803 -0.124 0.000 0.856 37 Q CB -0.558 28.186 28.738 0.011 0.000 0.902 37 Q HN 0.548 nan 8.270 nan 0.000 0.425 38 I N 0.226 120.712 120.570 -0.140 0.000 2.142 38 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 38 I C 2.535 178.566 176.117 -0.143 0.000 1.078 38 I CA 1.182 62.410 61.300 -0.119 0.000 1.343 38 I CB -0.269 37.676 38.000 -0.092 0.000 1.046 38 I HN 0.148 nan 8.210 nan 0.000 0.405 39 R N 0.811 121.212 120.500 -0.166 0.000 2.081 39 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 39 R C 2.450 178.596 176.300 -0.257 0.000 1.131 39 R CA 1.530 57.527 56.100 -0.171 0.000 0.960 39 R CB -0.563 29.657 30.300 -0.133 0.000 0.856 39 R HN 0.384 nan 8.270 nan 0.000 0.436 40 A N 0.523 123.056 122.820 -0.478 0.000 1.902 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 40 A C 2.183 179.634 177.584 -0.222 0.000 1.181 40 A CA 1.952 53.718 52.037 -0.452 0.000 0.623 40 A CB -0.768 17.787 19.000 -0.742 0.000 0.818 40 A HN 0.283 nan 8.150 nan 0.000 0.443 41 T N -0.339 114.104 114.554 -0.186 0.000 2.737 41 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 41 T C 1.907 176.558 174.700 -0.082 0.000 1.038 41 T CA 1.553 63.589 62.100 -0.106 0.000 1.144 41 T CB -0.464 68.352 68.868 -0.087 0.000 0.866 41 T HN 0.160 nan 8.240 nan 0.000 0.434 42 V N 1.487 121.348 119.914 -0.087 0.000 2.287 42 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 42 V C 2.382 178.444 176.094 -0.054 0.000 1.053 42 V CA 1.581 63.843 62.300 -0.062 0.000 1.027 42 V CB -0.616 31.173 31.823 -0.057 0.000 0.646 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 I N -0.227 120.303 120.570 -0.067 0.000 2.353 43 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 43 I C 2.543 178.640 176.117 -0.035 0.000 1.119 43 I CA 1.587 62.858 61.300 -0.047 0.000 1.417 43 I CB -0.393 37.576 38.000 -0.052 0.000 1.078 43 I HN 0.284 nan 8.210 nan 0.000 0.421 44 K N 1.313 121.686 120.400 -0.044 0.000 2.097 44 K HA -0.268 4.052 4.320 -0.000 0.000 0.206 44 K C 2.036 178.626 176.600 -0.017 0.000 1.049 44 K CA 1.737 58.009 56.287 -0.024 0.000 0.933 44 K CB 0.007 32.490 32.500 -0.029 0.000 0.717 44 K HN 0.070 nan 8.250 nan 0.000 0.442 45 E N 0.818 121.003 120.200 -0.026 0.000 2.085 45 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 45 E C 1.975 178.564 176.600 -0.018 0.000 0.994 45 E CA 1.785 58.172 56.400 -0.021 0.000 0.801 45 E CB 0.048 29.732 29.700 -0.027 0.000 0.743 45 E HN 0.424 nan 8.360 nan 0.000 0.453 46 Q N -0.649 119.139 119.800 -0.020 0.000 2.079 46 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 46 Q C 2.129 178.124 176.000 -0.009 0.000 0.974 46 Q CA 1.133 56.924 55.803 -0.019 0.000 0.840 46 Q CB -0.035 28.691 28.738 -0.019 0.000 0.898 46 Q HN 0.094 nan 8.270 nan 0.000 0.430 47 R N 0.519 121.021 120.500 0.002 0.000 2.090 47 R HA 0.034 4.374 4.340 -0.000 0.000 0.228 47 R C 2.059 178.375 176.300 0.027 0.000 1.110 47 R CA 1.208 57.321 56.100 0.021 0.000 0.973 47 R CB -1.081 29.235 30.300 0.027 0.000 0.869 47 R HN 0.263 nan 8.270 nan 0.000 0.440 48 A N 1.323 124.153 122.820 0.017 0.000 1.930 48 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 48 A C 2.173 179.767 177.584 0.015 0.000 1.175 48 A CA 1.653 53.702 52.037 0.021 0.000 0.627 48 A CB -0.314 18.694 19.000 0.013 0.000 0.815 48 A HN 0.287 nan 8.150 nan 0.000 0.443 49 E N 0.314 120.514 120.200 -0.000 0.000 2.077 49 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 49 E C 1.788 178.379 176.600 -0.015 0.000 0.989 49 E CA 1.257 57.651 56.400 -0.010 0.000 0.800 49 E CB -0.434 29.250 29.700 -0.027 0.000 0.746 49 E HN 0.593 nan 8.360 nan 0.000 0.452 50 L N -0.186 121.021 121.223 -0.027 0.000 2.083 50 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 50 L C 2.503 179.326 176.870 -0.078 0.000 1.083 50 L CA 1.074 55.863 54.840 -0.086 0.000 0.752 50 L CB -0.568 41.472 42.059 -0.032 0.000 0.899 50 L HN 0.227 nan 8.230 nan 0.000 0.433 51 A N 0.205 123.057 122.820 0.054 0.000 1.902 51 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 51 A C 2.320 179.954 177.584 0.083 0.000 1.181 51 A CA 1.676 53.787 52.037 0.123 0.000 0.623 51 A CB -0.329 18.730 19.000 0.098 0.000 0.818 51 A HN 0.317 nan 8.150 nan 0.000 0.443 52 K N -1.444 118.983 120.400 0.045 0.000 2.057 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 52 K C 2.097 178.725 176.600 0.046 0.000 1.049 52 K CA 1.623 57.930 56.287 0.035 0.000 0.931 52 K CB -0.349 32.161 32.500 0.017 0.000 0.714 52 K HN 0.728 nan 8.250 nan 0.000 0.440 53 H N 0.772 119.797 119.070 -0.075 0.000 2.353 53 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 53 H C 1.960 177.268 175.328 -0.033 0.000 1.090 53 H CA 1.800 57.792 56.048 -0.093 0.000 1.327 53 H CB -0.017 29.622 29.762 -0.205 0.000 1.383 53 H HN 0.255 nan 8.280 nan 0.000 0.508 54 H N -0.043 118.996 119.070 -0.051 0.000 2.387 54 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 54 H C 2.574 177.871 175.328 -0.052 0.000 1.090 54 H CA 1.488 57.481 56.048 -0.091 0.000 1.332 54 H CB -0.284 29.477 29.762 -0.002 0.000 1.386 54 H HN 0.372 nan 8.280 nan 0.000 0.516 55 L N 0.347 121.638 121.223 0.113 0.000 2.093 55 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 55 L C 2.117 179.081 176.870 0.157 0.000 1.085 55 L CA 0.929 55.837 54.840 0.113 0.000 0.755 55 L CB -0.246 41.862 42.059 0.081 0.000 0.904 55 L HN 0.097 nan 8.230 nan 0.000 0.435 56 D N -0.137 120.323 120.400 0.101 0.000 2.144 56 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 56 D C 2.322 178.780 176.300 0.262 0.000 0.984 56 D CA 1.070 55.182 54.000 0.186 0.000 0.834 56 D CB -0.136 40.732 40.800 0.113 0.000 0.955 56 D HN 0.087 nan 8.370 nan 0.000 0.465 57 V N 0.987 120.950 119.914 0.080 0.000 2.343 57 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 57 V C 2.629 178.846 176.094 0.206 0.000 1.051 57 V CA 1.041 63.408 62.300 0.112 0.000 1.036 57 V CB -0.391 31.439 31.823 0.011 0.000 0.654 57 V HN 0.205 nan 8.190 nan 0.000 0.451 58 L N -1.593 119.737 121.223 0.178 0.000 2.046 58 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 58 L C 2.320 179.383 176.870 0.321 0.000 1.077 58 L CA 2.231 57.126 54.840 0.091 0.000 0.747 58 L CB -0.548 41.531 42.059 0.032 0.000 0.896 58 L HN 0.543 nan 8.230 nan 0.000 0.432 59 W N 1.024 122.509 121.300 0.307 0.000 2.355 59 W HA -0.240 4.420 4.660 -0.000 0.000 0.309 59 W C 2.937 179.701 176.519 0.409 0.000 1.206 59 W CA 1.971 59.594 57.345 0.464 0.000 1.284 59 W CB -0.220 29.434 29.460 0.323 0.000 1.145 59 W HN 0.226 nan 8.180 nan 0.000 0.502 60 S N -0.987 114.884 115.700 0.285 0.000 2.406 60 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 60 S C 1.276 175.892 174.600 0.027 0.000 1.030 60 S CA 1.442 59.641 58.200 -0.002 0.000 0.958 60 S CB -0.394 62.912 63.200 0.177 0.000 0.811 60 S HN 0.193 nan 8.310 nan 0.000 0.489 61 D N -0.311 120.155 120.400 0.110 0.000 2.490 61 D HA 0.170 4.810 4.640 -0.000 0.000 0.244 61 D C 1.586 177.883 176.300 -0.005 0.000 0.979 61 D CA 0.673 54.743 54.000 0.118 0.000 0.924 61 D CB -0.598 40.369 40.800 0.278 0.000 1.075 61 D HN 0.433 nan 8.370 nan 0.000 0.488 62 Y N 1.012 121.098 120.300 -0.357 0.000 2.114 62 Y HA 0.051 4.601 4.550 -0.000 0.000 0.284 62 Y C 0.203 175.848 175.900 -0.425 0.000 1.119 62 Y CA 0.645 58.278 58.100 -0.778 0.000 1.108 62 Y CB -0.377 37.260 38.460 -1.371 0.000 0.995 62 Y HN -0.270 nan 8.280 nan 0.000 0.491 63 F N 3.358 123.115 119.950 -0.322 0.000 2.578 63 F HA 0.148 4.675 4.527 -0.000 0.000 0.381 63 F C 0.430 176.062 175.800 -0.281 0.000 1.069 63 F CA -0.149 57.622 58.000 -0.381 0.000 1.231 63 F CB 0.139 38.809 39.000 -0.550 0.000 1.086 63 F HN -0.045 nan 8.300 nan 0.000 0.564 64 K N 5.074 125.432 120.400 -0.070 0.000 2.168 64 K HA 0.347 4.667 4.320 -0.000 0.000 0.239 64 K C -1.722 174.807 176.600 -0.119 0.000 0.999 64 K CA -2.093 54.078 56.287 -0.194 0.000 0.900 64 K CB 0.465 32.729 32.500 -0.393 0.000 1.111 64 K HN 0.095 nan 8.250 nan 0.000 0.452 65 P HA -0.140 nan 4.420 nan 0.000 0.216 65 P C -1.511 175.812 177.300 0.039 0.000 1.154 65 P CA 1.787 64.963 63.100 0.126 0.000 0.865 65 P CB -0.547 31.180 31.700 0.045 0.000 0.789 66 P HA -0.157 nan 4.420 nan 0.000 0.218 66 P C 1.176 178.441 177.300 -0.059 0.000 1.149 66 P CA 1.468 64.496 63.100 -0.119 0.000 0.817 66 P CB -0.468 31.105 31.700 -0.212 0.000 0.785 67 H N -2.374 116.634 119.070 -0.105 0.000 2.321 67 H HA -0.074 4.481 4.556 -0.000 0.000 0.300 67 H C 1.536 176.757 175.328 -0.178 0.000 1.087 67 H CA 0.811 56.770 56.048 -0.147 0.000 1.319 67 H CB -0.560 29.010 29.762 -0.319 0.000 1.379 67 H HN 0.085 nan 8.280 nan 0.000 0.501 68 F N 1.089 121.063 119.950 0.040 0.000 2.365 68 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 68 F C 2.225 178.034 175.800 0.015 0.000 1.090 68 F CA 0.721 58.673 58.000 -0.079 0.000 1.408 68 F CB 0.005 38.894 39.000 -0.185 0.000 1.060 68 F HN 0.151 nan 8.300 nan 0.000 0.534 69 E N -0.275 120.030 120.200 0.174 0.000 2.076 69 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 69 E C 2.389 179.016 176.600 0.046 0.000 0.979 69 E CA 1.067 57.529 56.400 0.102 0.000 0.807 69 E CB -0.578 29.158 29.700 0.061 0.000 0.761 69 E HN 0.225 nan 8.360 nan 0.000 0.454 70 S N 0.162 115.877 115.700 0.024 0.000 2.368 70 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 70 S C 0.374 174.824 174.600 -0.251 0.000 1.029 70 S CA 0.863 58.990 58.200 -0.121 0.000 0.988 70 S CB -0.184 62.935 63.200 -0.136 0.000 0.838 70 S HN 0.216 nan 8.310 nan 0.000 0.462 71 Y N 1.814 122.100 120.300 -0.024 0.000 2.854 71 Y HA 0.315 4.864 4.550 -0.000 0.000 0.330 71 Y C -1.737 174.166 175.900 0.005 0.000 1.037 71 Y CA -2.612 55.467 58.100 -0.035 0.000 1.263 71 Y CB 0.589 38.982 38.460 -0.111 0.000 1.120 71 Y HN 0.138 nan 8.280 nan 0.000 0.532 72 P HA -0.197 nan 4.420 nan 0.000 0.220 72 P C 0.435 177.820 177.300 0.142 0.000 1.144 72 P CA 1.546 64.721 63.100 0.125 0.000 0.800 72 P CB 0.628 32.374 31.700 0.076 0.000 0.772 73 E N -1.191 119.090 120.200 0.136 0.000 2.476 73 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 73 E C 1.684 178.353 176.600 0.114 0.000 1.029 73 E CA -0.339 56.133 56.400 0.120 0.000 0.896 73 E CB -0.352 29.408 29.700 0.100 0.000 1.012 73 E HN 0.175 nan 8.360 nan 0.000 0.475 74 L N 1.295 122.584 121.223 0.110 0.000 2.017 74 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 74 L C 2.105 179.059 176.870 0.139 0.000 1.073 74 L CA 1.915 56.769 54.840 0.023 0.000 0.745 74 L CB -0.553 41.408 42.059 -0.163 0.000 0.894 74 L HN 0.173 nan 8.230 nan 0.000 0.432 75 H N -0.878 118.364 119.070 0.287 0.000 2.319 75 H HA -0.147 4.409 4.556 -0.000 0.000 0.297 75 H C 2.101 177.458 175.328 0.048 0.000 1.097 75 H CA 2.116 58.300 56.048 0.226 0.000 1.285 75 H CB -0.677 29.152 29.762 0.111 0.000 1.368 75 H HN 0.371 nan 8.280 nan 0.000 0.495 76 T N 1.814 116.462 114.554 0.158 0.000 2.746 76 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 76 T C 2.234 176.907 174.700 -0.044 0.000 1.039 76 T CA 1.087 63.206 62.100 0.033 0.000 1.142 76 T CB -0.486 68.407 68.868 0.042 0.000 0.866 76 T HN 0.087 nan 8.240 nan 0.000 0.444 77 L N 1.466 122.682 121.223 -0.012 0.000 1.989 77 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 77 L C 2.425 179.210 176.870 -0.142 0.000 1.071 77 L CA 1.676 56.477 54.840 -0.066 0.000 0.749 77 L CB -0.831 41.234 42.059 0.009 0.000 0.890 77 L HN 0.093 nan 8.230 nan 0.000 0.431 78 V N 0.252 120.131 119.914 -0.058 0.000 2.358 78 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 78 V C 2.524 178.497 176.094 -0.202 0.000 1.047 78 V CA 1.946 64.202 62.300 -0.073 0.000 1.035 78 V CB -1.071 30.778 31.823 0.043 0.000 0.658 78 V HN 0.626 nan 8.190 nan 0.000 0.452 79 N N 0.334 118.894 118.700 -0.234 0.000 2.120 79 N HA -0.207 4.532 4.740 -0.000 0.000 0.188 79 N C 1.853 177.209 175.510 -0.257 0.000 1.024 79 N CA 1.716 54.604 53.050 -0.270 0.000 0.852 79 N CB 0.054 38.404 38.487 -0.228 0.000 1.003 79 N HN 0.626 nan 8.380 nan 0.000 0.424 80 E N 0.203 120.208 120.200 -0.324 0.000 2.152 80 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 80 E C 1.982 178.227 176.600 -0.592 0.000 0.983 80 E CA 0.751 56.872 56.400 -0.465 0.000 0.818 80 E CB -0.047 29.258 29.700 -0.659 0.000 0.758 80 E HN 0.402 nan 8.360 nan 0.000 0.467 81 A N 1.333 123.824 122.820 -0.550 0.000 1.877 81 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 81 A C 2.564 180.086 177.584 -0.104 0.000 1.186 81 A CA 1.700 53.573 52.037 -0.273 0.000 0.620 81 A CB -0.883 18.055 19.000 -0.102 0.000 0.822 81 A HN 0.230 nan 8.150 nan 0.000 0.443 82 V N -2.202 117.637 119.914 -0.125 0.000 2.515 82 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 82 V C 1.964 178.016 176.094 -0.071 0.000 1.058 82 V CA 2.219 64.470 62.300 -0.081 0.000 1.064 82 V CB -0.845 30.911 31.823 -0.111 0.000 0.675 82 V HN 0.473 nan 8.190 nan 0.000 0.461 83 K N 1.008 121.348 120.400 -0.101 0.000 2.155 83 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 83 K C 2.402 178.991 176.600 -0.019 0.000 1.052 83 K CA 1.303 57.550 56.287 -0.067 0.000 0.948 83 K CB -0.410 32.039 32.500 -0.085 0.000 0.728 83 K HN 0.580 nan 8.250 nan 0.000 0.448 84 A N 1.245 124.068 122.820 0.004 0.000 1.930 84 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 84 A C 2.041 179.662 177.584 0.062 0.000 1.175 84 A CA 1.129 53.219 52.037 0.088 0.000 0.627 84 A CB -0.482 18.659 19.000 0.235 0.000 0.815 84 A HN 0.149 nan 8.150 nan 0.000 0.443 85 L N -0.698 120.549 121.223 0.040 0.000 2.093 85 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 85 L C 2.816 179.696 176.870 0.017 0.000 1.085 85 L CA 1.304 56.163 54.840 0.033 0.000 0.755 85 L CB -0.363 41.713 42.059 0.028 0.000 0.904 85 L HN 0.307 nan 8.230 nan 0.000 0.435 86 S N -0.122 115.580 115.700 0.003 0.000 2.382 86 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 86 S C 2.170 176.772 174.600 0.003 0.000 1.027 86 S CA 1.226 59.423 58.200 -0.004 0.000 0.991 86 S CB -0.233 62.958 63.200 -0.016 0.000 0.823 86 S HN 0.504 nan 8.310 nan 0.000 0.469 87 A N 1.359 124.186 122.820 0.012 0.000 1.930 87 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 87 A C 2.319 179.913 177.584 0.018 0.000 1.175 87 A CA 1.591 53.638 52.037 0.016 0.000 0.627 87 A CB -0.938 18.079 19.000 0.029 0.000 0.815 87 A HN 0.508 nan 8.150 nan 0.000 0.443 88 A N -0.118 122.716 122.820 0.023 0.000 1.933 88 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 88 A C 2.083 179.675 177.584 0.012 0.000 1.175 88 A CA 1.729 53.779 52.037 0.022 0.000 0.628 88 A CB -0.399 18.619 19.000 0.029 0.000 0.814 88 A HN 0.536 nan 8.150 nan 0.000 0.444 89 K N -0.404 120.000 120.400 0.007 0.000 2.103 89 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 89 K C 1.830 178.427 176.600 -0.005 0.000 1.048 89 K CA 1.235 57.521 56.287 -0.002 0.000 0.930 89 K CB -0.248 32.249 32.500 -0.005 0.000 0.716 89 K HN 0.431 nan 8.250 nan 0.000 0.444 90 A N 0.550 123.369 122.820 -0.002 0.000 2.278 90 A HA 0.069 4.389 4.320 -0.000 0.000 0.212 90 A C 0.598 178.183 177.584 0.000 0.000 1.213 90 A CA 0.043 52.078 52.037 -0.003 0.000 0.840 90 A CB 0.176 19.174 19.000 -0.003 0.000 0.866 90 A HN 0.133 nan 8.150 nan 0.000 0.489 91 S N -1.651 114.051 115.700 0.004 0.000 2.599 91 S HA 0.479 4.949 4.470 -0.000 0.000 0.287 91 S C 0.789 175.395 174.600 0.009 0.000 1.105 91 S CA 0.330 58.534 58.200 0.007 0.000 0.899 91 S CB 1.546 64.754 63.200 0.012 0.000 1.100 91 S HN 0.508 nan 8.310 nan 0.000 0.482 92 T N -0.843 113.718 114.554 0.013 0.000 3.044 92 T HA 0.244 4.594 4.350 -0.000 0.000 0.260 92 T C 0.046 174.761 174.700 0.024 0.000 1.019 92 T CA -0.165 61.946 62.100 0.019 0.000 0.921 92 T CB -0.152 68.730 68.868 0.023 0.000 1.053 92 T HN 0.481 nan 8.240 nan 0.000 0.533 93 D N 2.970 123.382 120.400 0.020 0.000 2.339 93 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 93 D C -1.692 174.620 176.300 0.020 0.000 1.214 93 D CA -2.407 51.605 54.000 0.019 0.000 0.877 93 D CB 1.816 42.625 40.800 0.015 0.000 1.111 93 D HN 0.008 nan 8.370 nan 0.000 0.478 94 P HA -0.131 nan 4.420 nan 0.000 0.218 94 P C 0.910 178.219 177.300 0.016 0.000 1.146 94 P CA 1.241 64.354 63.100 0.021 0.000 0.813 94 P CB 0.208 31.920 31.700 0.021 0.000 0.778 95 A N -0.334 122.493 122.820 0.012 0.000 1.972 95 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 95 A C 2.246 179.836 177.584 0.009 0.000 1.169 95 A CA 2.447 54.487 52.037 0.006 0.000 0.635 95 A CB -1.909 17.094 19.000 0.004 0.000 0.810 95 A HN 0.353 nan 8.150 nan 0.000 0.446 96 T N -2.942 111.622 114.554 0.017 0.000 2.857 96 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 96 T C 1.910 176.629 174.700 0.031 0.000 1.048 96 T CA 1.500 63.615 62.100 0.025 0.000 1.139 96 T CB -0.846 68.038 68.868 0.026 0.000 0.874 96 T HN 0.382 nan 8.240 nan 0.000 0.455 97 G N 0.881 109.698 108.800 0.027 0.000 2.408 97 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 97 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 97 G C 1.654 176.571 174.900 0.027 0.000 1.150 97 G CA 0.919 46.037 45.100 0.031 0.000 0.776 97 G HN 0.532 nan 8.290 nan 0.000 0.542 98 Q N 0.695 120.504 119.800 0.015 0.000 2.119 98 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 98 Q C 2.357 178.347 176.000 -0.017 0.000 0.972 98 Q CA 1.810 57.614 55.803 0.001 0.000 0.847 98 Q CB -0.345 28.388 28.738 -0.007 0.000 0.903 98 Q HN 0.536 nan 8.270 nan 0.000 0.433 99 K N -0.823 119.565 120.400 -0.019 0.000 2.103 99 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 99 K C 1.823 178.419 176.600 -0.007 0.000 1.048 99 K CA 1.271 57.521 56.287 -0.062 0.000 0.930 99 K CB -0.282 32.208 32.500 -0.018 0.000 0.716 99 K HN 0.256 nan 8.250 nan 0.000 0.444 100 A N 1.188 124.058 122.820 0.083 0.000 1.898 100 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 100 A C 2.095 179.752 177.584 0.122 0.000 1.181 100 A CA 1.169 53.299 52.037 0.155 0.000 0.620 100 A CB -0.549 18.515 19.000 0.108 0.000 0.819 100 A HN 0.316 nan 8.150 nan 0.000 0.442 101 L N -0.407 120.853 121.223 0.061 0.000 2.083 101 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 101 L C 2.070 178.960 176.870 0.033 0.000 1.083 101 L CA 1.379 56.247 54.840 0.047 0.000 0.752 101 L CB -0.620 41.455 42.059 0.027 0.000 0.899 101 L HN 0.322 nan 8.230 nan 0.000 0.433 102 D N -0.751 119.635 120.400 -0.023 0.000 2.097 102 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 102 D C 2.087 178.368 176.300 -0.031 0.000 0.989 102 D CA 1.475 55.429 54.000 -0.077 0.000 0.827 102 D CB -0.233 40.449 40.800 -0.197 0.000 0.966 102 D HN 0.259 nan 8.370 nan 0.000 0.456 103 Y N 0.987 121.302 120.300 0.026 0.000 2.181 103 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 103 Y C 2.469 178.389 175.900 0.033 0.000 1.146 103 Y CA 0.304 58.421 58.100 0.028 0.000 1.164 103 Y CB -0.566 37.907 38.460 0.022 0.000 0.982 103 Y HN -0.016 nan 8.280 nan 0.000 0.515 104 I N -0.691 119.997 120.570 0.196 0.000 2.286 104 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 104 I C 2.519 178.698 176.117 0.102 0.000 1.115 104 I CA 1.175 62.549 61.300 0.123 0.000 1.392 104 I CB -0.599 37.455 38.000 0.089 0.000 1.065 104 I HN 0.165 nan 8.210 nan 0.000 0.418 105 A N 0.181 123.055 122.820 0.091 0.000 1.933 105 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 105 A C 2.258 179.902 177.584 0.101 0.000 1.175 105 A CA 1.481 53.569 52.037 0.084 0.000 0.628 105 A CB -0.505 18.529 19.000 0.056 0.000 0.814 105 A HN 0.471 nan 8.150 nan 0.000 0.444 106 Q N -0.623 119.242 119.800 0.108 0.000 2.079 106 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 106 Q C 2.008 178.071 176.000 0.105 0.000 0.974 106 Q CA 1.415 57.284 55.803 0.111 0.000 0.840 106 Q CB -0.273 28.547 28.738 0.136 0.000 0.898 106 Q HN 0.742 nan 8.270 nan 0.000 0.430 107 I N 1.078 121.717 120.570 0.115 0.000 2.315 107 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 107 I C 2.302 178.503 176.117 0.140 0.000 1.117 107 I CA 1.068 62.438 61.300 0.116 0.000 1.404 107 I CB -0.339 37.740 38.000 0.131 0.000 1.071 107 I HN 0.295 nan 8.210 nan 0.000 0.419 108 D N 1.410 121.884 120.400 0.123 0.000 2.117 108 D HA -0.262 4.378 4.640 -0.000 0.000 0.197 108 D C 2.131 178.610 176.300 0.299 0.000 0.987 108 D CA 1.424 55.521 54.000 0.161 0.000 0.829 108 D CB 0.142 41.049 40.800 0.178 0.000 0.961 108 D HN 0.275 nan 8.370 nan 0.000 0.460 109 K N 0.345 120.883 120.400 0.230 0.000 2.026 109 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 109 K C 2.494 179.200 176.600 0.177 0.000 1.048 109 K CA 0.887 57.312 56.287 0.230 0.000 0.929 109 K CB -0.110 32.480 32.500 0.151 0.000 0.713 109 K HN 0.154 nan 8.250 nan 0.000 0.439 110 I N 0.561 121.174 120.570 0.072 0.000 2.226 110 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 110 I C 2.180 178.271 176.117 -0.045 0.000 1.100 110 I CA 0.990 62.218 61.300 -0.120 0.000 1.374 110 I CB -0.313 37.456 38.000 -0.384 0.000 1.057 110 I HN 0.197 nan 8.210 nan 0.000 0.413 111 F N 1.104 121.007 119.950 -0.079 0.000 2.065 111 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 111 F C 2.098 177.675 175.800 -0.371 0.000 1.112 111 F CA 1.767 59.583 58.000 -0.306 0.000 1.212 111 F CB -0.619 38.009 39.000 -0.619 0.000 0.975 111 F HN -0.010 nan 8.300 nan 0.000 0.476 112 W N 1.001 122.300 121.300 -0.002 0.000 2.402 112 W HA -0.091 4.569 4.660 -0.000 0.000 0.286 112 W C 2.395 178.849 176.519 -0.107 0.000 1.221 112 W CA 1.215 58.506 57.345 -0.090 0.000 1.257 112 W CB -0.432 29.067 29.460 0.065 0.000 1.120 112 W HN 0.096 nan 8.180 nan 0.000 0.551 113 E N -0.418 119.861 120.200 0.133 0.000 2.077 113 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 113 E C 2.196 178.828 176.600 0.052 0.000 0.989 113 E CA 1.985 58.456 56.400 0.118 0.000 0.800 113 E CB -0.578 29.224 29.700 0.171 0.000 0.746 113 E HN 0.320 nan 8.360 nan 0.000 0.452 114 T N -0.398 114.118 114.554 -0.063 0.000 2.951 114 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 114 T C 1.775 176.401 174.700 -0.123 0.000 1.073 114 T CA 0.567 62.601 62.100 -0.110 0.000 1.134 114 T CB 0.089 68.727 68.868 -0.383 0.000 0.884 114 T HN -0.113 nan 8.240 nan 0.000 0.479 115 K N 1.499 121.752 120.400 -0.244 0.000 2.116 115 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 115 K C 2.019 178.615 176.600 -0.005 0.000 1.052 115 K CA 0.941 57.105 56.287 -0.205 0.000 0.952 115 K CB -0.071 32.174 32.500 -0.426 0.000 0.729 115 K HN 0.460 nan 8.250 nan 0.000 0.446 116 K N 0.557 120.990 120.400 0.054 0.000 2.404 116 K HA 0.172 4.492 4.320 -0.000 0.000 0.194 116 K C 0.846 177.480 176.600 0.057 0.000 1.023 116 K CA -0.190 56.145 56.287 0.079 0.000 1.094 116 K CB 0.492 33.054 32.500 0.105 0.000 0.841 116 K HN 0.020 nan 8.250 nan 0.000 0.523 117 A N 0.000 122.851 122.820 0.051 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.069 52.037 0.053 0.000 0.836 117 A CB 0.000 19.041 19.000 0.068 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486