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_K 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 0.000 175.293 175.328 -0.059 0.000 0.993 1 H CA 0.000 55.835 56.048 -0.356 0.000 1.023 1 H CB 0.000 29.616 29.762 -0.244 0.000 1.292 2 C N -0.399 118.876 119.300 -0.042 0.000 2.791 2 C HA 0.416 4.876 4.460 -0.000 0.000 0.270 2 C C 0.855 175.848 174.990 0.004 0.000 1.257 2 C CA 0.428 59.386 59.018 -0.100 0.000 1.699 2 C CB -0.103 27.590 27.740 -0.079 0.000 1.904 2 C HN 0.518 nan 8.230 nan 0.000 0.603 3 D N -0.663 119.767 120.400 0.051 0.000 3.068 3 D HA -0.157 4.483 4.640 -0.000 0.000 0.218 3 D C 0.566 176.898 176.300 0.054 0.000 1.145 3 D CA 0.890 54.934 54.000 0.074 0.000 0.896 3 D CB -1.376 39.466 40.800 0.071 0.000 1.105 3 D HN 0.522 nan 8.370 nan 0.000 0.423 4 L N 0.624 121.871 121.223 0.041 0.000 2.027 4 L HA 0.188 4.528 4.340 -0.000 0.000 0.206 4 L C -1.015 175.878 176.870 0.038 0.000 1.074 4 L CA 1.408 56.268 54.840 0.033 0.000 0.745 4 L CB -1.167 40.907 42.059 0.025 0.000 0.898 4 L HN 0.163 nan 8.230 nan 0.000 0.433 5 P HA 0.156 nan 4.420 nan 0.000 0.279 5 P C 0.270 177.588 177.300 0.030 0.000 1.252 5 P CA -0.119 63.015 63.100 0.057 0.000 0.811 5 P CB 1.399 33.159 31.700 0.100 0.000 1.035 6 C N -2.142 117.155 119.300 -0.005 0.000 2.912 6 C HA 0.549 5.009 4.460 -0.000 0.000 0.274 6 C C 1.577 176.540 174.990 -0.045 0.000 1.248 6 C CA 0.418 59.422 59.018 -0.023 0.000 1.694 6 C CB -1.040 26.687 27.740 -0.021 0.000 2.024 6 C HN 0.809 nan 8.230 nan 0.000 0.605 7 G N 0.947 109.719 108.800 -0.047 0.000 2.162 7 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.260 7 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.260 7 G C -0.114 174.765 174.900 -0.036 0.000 0.976 7 G CA 0.392 45.515 45.100 0.037 0.000 0.655 7 G HN 0.939 nan 8.290 nan 0.000 0.533 8 V N 0.744 120.485 119.914 -0.288 0.000 2.347 8 V HA 0.746 4.866 4.120 -0.000 0.000 0.280 8 V C -0.314 175.408 176.094 -0.620 0.000 1.021 8 V CA -0.670 61.428 62.300 -0.336 0.000 0.847 8 V CB 0.797 32.404 31.823 -0.360 0.000 0.990 8 V HN 0.276 nan 8.190 nan 0.000 0.444 9 Y N 2.047 122.229 120.300 -0.197 0.000 2.588 9 Y HA 0.730 5.280 4.550 -0.000 0.000 0.343 9 Y C -0.384 175.274 175.900 -0.402 0.000 1.065 9 Y CA -1.035 56.895 58.100 -0.284 0.000 1.038 9 Y CB 2.403 40.705 38.460 -0.264 0.000 1.297 9 Y HN 0.552 nan 8.280 nan 0.000 0.467 10 D N 1.325 121.476 120.400 -0.415 0.000 2.633 10 D HA 0.216 4.856 4.640 -0.000 0.000 0.198 10 D C -2.616 173.342 176.300 -0.570 0.000 1.273 10 D CA -1.503 52.146 54.000 -0.586 0.000 0.830 10 D CB 2.598 43.278 40.800 -0.201 0.000 1.771 10 D HN 0.129 nan 8.370 nan 0.000 0.547 11 P HA -0.010 nan 4.420 nan 0.000 0.226 11 P C 1.059 178.233 177.300 -0.209 0.000 1.146 11 P CA 0.888 63.725 63.100 -0.438 0.000 0.773 11 P CB 0.300 31.748 31.700 -0.421 0.000 0.772 12 A N -0.190 122.531 122.820 -0.165 0.000 1.978 12 A HA -0.275 4.044 4.320 -0.000 0.000 0.220 12 A C 2.196 179.706 177.584 -0.123 0.000 1.170 12 A CA 1.476 53.463 52.037 -0.083 0.000 0.636 12 A CB -1.013 17.965 19.000 -0.038 0.000 0.810 12 A HN 0.228 nan 8.150 nan 0.000 0.448 13 Q N -0.666 118.997 119.800 -0.228 0.000 2.061 13 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 13 Q C 2.489 178.324 176.000 -0.276 0.000 0.984 13 Q CA 1.561 57.129 55.803 -0.391 0.000 0.846 13 Q CB -0.400 27.868 28.738 -0.783 0.000 0.902 13 Q HN 0.700 nan 8.270 nan 0.000 0.421 14 A N 1.337 124.068 122.820 -0.147 0.000 1.873 14 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 14 A C 2.068 179.682 177.584 0.051 0.000 1.186 14 A CA 1.489 53.569 52.037 0.070 0.000 0.616 14 A CB -0.565 18.479 19.000 0.073 0.000 0.823 14 A HN 0.256 nan 8.150 nan 0.000 0.442 15 R N -0.072 120.432 120.500 0.006 0.000 2.083 15 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 15 R C 1.945 178.260 176.300 0.025 0.000 1.137 15 R CA 2.006 58.118 56.100 0.020 0.000 0.951 15 R CB -0.482 29.825 30.300 0.012 0.000 0.851 15 R HN 0.554 nan 8.270 nan 0.000 0.434 16 I N 0.968 121.544 120.570 0.011 0.000 2.208 16 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 16 I C 2.217 178.359 176.117 0.042 0.000 1.097 16 I CA 1.210 62.522 61.300 0.020 0.000 1.363 16 I CB -0.378 37.626 38.000 0.006 0.000 1.051 16 I HN 0.231 nan 8.210 nan 0.000 0.413 17 E N 1.054 121.295 120.200 0.068 0.000 2.106 17 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 17 E C 2.353 178.993 176.600 0.066 0.000 0.984 17 E CA 1.430 57.882 56.400 0.086 0.000 0.806 17 E CB -0.323 29.465 29.700 0.146 0.000 0.750 17 E HN 0.506 nan 8.360 nan 0.000 0.458 18 A N 1.278 124.137 122.820 0.065 0.000 1.972 18 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 18 A C 2.042 179.652 177.584 0.043 0.000 1.169 18 A CA 1.425 53.495 52.037 0.055 0.000 0.635 18 A CB -0.392 18.644 19.000 0.059 0.000 0.810 18 A HN 0.204 nan 8.150 nan 0.000 0.446 19 E N -0.292 119.931 120.200 0.039 0.000 2.072 19 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 19 E C 2.270 178.890 176.600 0.032 0.000 0.985 19 E CA 1.215 57.634 56.400 0.032 0.000 0.801 19 E CB -0.104 29.612 29.700 0.027 0.000 0.750 19 E HN 0.576 nan 8.360 nan 0.000 0.452 20 S N 0.263 115.984 115.700 0.035 0.000 2.368 20 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 20 S C 2.159 176.777 174.600 0.031 0.000 1.030 20 S CA 0.740 58.960 58.200 0.034 0.000 0.999 20 S CB -0.109 63.112 63.200 0.036 0.000 0.844 20 S HN 0.063 nan 8.310 nan 0.000 0.459 21 V N 1.975 121.908 119.914 0.031 0.000 2.287 21 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 21 V C 2.426 178.536 176.094 0.026 0.000 1.053 21 V CA 1.951 64.266 62.300 0.025 0.000 1.027 21 V CB -0.500 31.340 31.823 0.028 0.000 0.646 21 V HN 0.447 nan 8.190 nan 0.000 0.447 22 K N -0.062 120.356 120.400 0.029 0.000 2.057 22 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 22 K C 2.205 178.824 176.600 0.033 0.000 1.050 22 K CA 1.366 57.670 56.287 0.028 0.000 0.935 22 K CB -0.302 32.213 32.500 0.026 0.000 0.715 22 K HN 0.421 nan 8.250 nan 0.000 0.439 23 A N 1.380 124.221 122.820 0.035 0.000 1.940 23 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 23 A C 2.038 179.656 177.584 0.057 0.000 1.176 23 A CA 1.437 53.500 52.037 0.043 0.000 0.631 23 A CB -0.538 18.487 19.000 0.041 0.000 0.814 23 A HN 0.347 nan 8.150 nan 0.000 0.446 24 I N -0.705 119.894 120.570 0.049 0.000 2.315 24 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 24 I C 2.733 178.884 176.117 0.057 0.000 1.117 24 I CA 1.373 62.705 61.300 0.052 0.000 1.404 24 I CB -0.439 37.566 38.000 0.009 0.000 1.071 24 I HN 0.439 nan 8.210 nan 0.000 0.419 25 Q N 0.595 120.420 119.800 0.041 0.000 2.124 25 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 25 Q C 2.032 178.067 176.000 0.059 0.000 0.977 25 Q CA 1.432 57.259 55.803 0.040 0.000 0.850 25 Q CB -0.116 28.638 28.738 0.028 0.000 0.901 25 Q HN 0.557 nan 8.270 nan 0.000 0.429 26 E N 0.834 121.069 120.200 0.059 0.000 2.106 26 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 26 E C 1.833 178.483 176.600 0.083 0.000 0.984 26 E CA 0.794 57.229 56.400 0.058 0.000 0.806 26 E CB 0.054 29.781 29.700 0.044 0.000 0.750 26 E HN 0.244 nan 8.360 nan 0.000 0.458 27 K N 0.291 120.766 120.400 0.124 0.000 2.148 27 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 27 K C 2.097 178.873 176.600 0.294 0.000 1.050 27 K CA 0.997 57.398 56.287 0.190 0.000 0.942 27 K CB -0.023 32.658 32.500 0.301 0.000 0.724 27 K HN 0.119 nan 8.250 nan 0.000 0.446 28 M N 0.195 119.960 119.600 0.276 0.000 2.229 28 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 28 M C 2.236 178.638 176.300 0.170 0.000 1.063 28 M CA 1.291 56.755 55.300 0.274 0.000 1.114 28 M CB -0.194 32.473 32.600 0.111 0.000 1.387 28 M HN 0.151 nan 8.290 nan 0.000 0.420 29 A N -0.023 122.862 122.820 0.108 0.000 2.119 29 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 29 A C 2.102 179.716 177.584 0.051 0.000 1.153 29 A CA 1.491 53.567 52.037 0.066 0.000 0.692 29 A CB -0.492 18.536 19.000 0.046 0.000 0.799 29 A HN 0.479 nan 8.150 nan 0.000 0.458 30 A N -1.190 121.659 122.820 0.049 0.000 2.348 30 A HA 0.297 4.617 4.320 -0.000 0.000 0.224 30 A C 0.495 178.060 177.584 -0.031 0.000 1.227 30 A CA 0.166 52.205 52.037 0.004 0.000 0.885 30 A CB 0.011 19.003 19.000 -0.014 0.000 0.933 30 A HN 0.342 nan 8.150 nan 0.000 0.506 31 N N 0.698 119.397 118.700 -0.002 0.000 2.571 31 N HA 0.155 4.895 4.740 -0.000 0.000 0.286 31 N C -1.160 174.416 175.510 0.110 0.000 1.138 31 N CA -0.195 52.825 53.050 -0.049 0.000 0.859 31 N CB 1.401 39.658 38.487 -0.382 0.000 1.414 31 N HN 0.165 nan 8.380 nan 0.000 0.529 32 D N 0.856 121.301 120.400 0.076 0.000 2.319 32 D HA 0.027 4.667 4.640 -0.000 0.000 0.230 32 D C 0.000 176.363 176.300 0.105 0.000 1.094 32 D CA -0.218 53.839 54.000 0.096 0.000 0.856 32 D CB -0.216 40.617 40.800 0.054 0.000 0.915 32 D HN 0.510 nan 8.370 nan 0.000 0.517 33 D N 0.113 120.588 120.400 0.125 0.000 2.493 33 D HA -0.081 4.559 4.640 -0.000 0.000 0.240 33 D C 1.309 177.702 176.300 0.156 0.000 1.142 33 D CA -0.348 53.734 54.000 0.136 0.000 0.872 33 D CB 0.679 41.567 40.800 0.147 0.000 1.173 33 D HN -0.030 nan 8.370 nan 0.000 0.467 34 L N 4.807 126.085 121.223 0.091 0.000 1.990 34 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 34 L C 1.601 178.441 176.870 -0.050 0.000 1.072 34 L CA 2.087 56.922 54.840 -0.009 0.000 0.755 34 L CB -0.975 41.028 42.059 -0.095 0.000 0.889 34 L HN 0.686 nan 8.230 nan 0.000 0.432 35 H N -2.109 117.004 119.070 0.072 0.000 2.387 35 H HA -0.168 4.388 4.556 0.000 0.000 0.299 35 H C 1.762 177.139 175.328 0.080 0.000 1.090 35 H CA 2.161 58.246 56.048 0.062 0.000 1.332 35 H CB -0.349 29.451 29.762 0.063 0.000 1.386 35 H HN 0.459 nan 8.280 nan 0.000 0.516 36 F N 1.412 121.424 119.950 0.104 0.000 2.146 36 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 36 F C 2.125 177.943 175.800 0.030 0.000 1.096 36 F CA 1.106 59.142 58.000 0.059 0.000 1.275 36 F CB -0.058 38.969 39.000 0.045 0.000 1.008 36 F HN 0.040 nan 8.300 nan 0.000 0.480 37 Q N 0.598 120.381 119.800 -0.029 0.000 2.124 37 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 37 Q C 2.502 178.400 176.000 -0.169 0.000 0.977 37 Q CA 1.971 57.700 55.803 -0.122 0.000 0.850 37 Q CB -0.503 28.231 28.738 -0.006 0.000 0.901 37 Q HN 0.529 nan 8.270 nan 0.000 0.429 38 I N 0.219 120.715 120.570 -0.123 0.000 2.163 38 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 38 I C 2.532 178.573 176.117 -0.126 0.000 1.081 38 I CA 1.134 62.369 61.300 -0.109 0.000 1.353 38 I CB -0.274 37.671 38.000 -0.092 0.000 1.054 38 I HN 0.148 nan 8.210 nan 0.000 0.407 39 R N 0.810 121.227 120.500 -0.139 0.000 2.081 39 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 39 R C 2.454 178.617 176.300 -0.229 0.000 1.131 39 R CA 1.538 57.551 56.100 -0.145 0.000 0.960 39 R CB -0.532 29.706 30.300 -0.104 0.000 0.856 39 R HN 0.381 nan 8.270 nan 0.000 0.436 40 A N 0.504 123.069 122.820 -0.425 0.000 1.902 40 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 40 A C 2.192 179.651 177.584 -0.209 0.000 1.181 40 A CA 1.945 53.736 52.037 -0.409 0.000 0.623 40 A CB -0.782 17.824 19.000 -0.656 0.000 0.818 40 A HN 0.278 nan 8.150 nan 0.000 0.443 41 T N -0.375 114.074 114.554 -0.176 0.000 2.708 41 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 41 T C 1.893 176.545 174.700 -0.080 0.000 1.037 41 T CA 1.552 63.589 62.100 -0.104 0.000 1.146 41 T CB -0.446 68.370 68.868 -0.086 0.000 0.865 41 T HN 0.150 nan 8.240 nan 0.000 0.435 42 V N 1.391 121.256 119.914 -0.082 0.000 2.287 42 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 42 V C 2.383 178.446 176.094 -0.051 0.000 1.053 42 V CA 1.564 63.829 62.300 -0.058 0.000 1.027 42 V CB -0.562 31.230 31.823 -0.051 0.000 0.646 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 I N -0.263 120.269 120.570 -0.062 0.000 2.315 43 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 43 I C 2.537 178.633 176.117 -0.035 0.000 1.117 43 I CA 1.648 62.920 61.300 -0.045 0.000 1.404 43 I CB -0.393 37.577 38.000 -0.050 0.000 1.071 43 I HN 0.281 nan 8.210 nan 0.000 0.419 44 K N 1.217 121.589 120.400 -0.046 0.000 2.097 44 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 44 K C 2.032 178.621 176.600 -0.019 0.000 1.049 44 K CA 1.667 57.937 56.287 -0.028 0.000 0.933 44 K CB 0.026 32.505 32.500 -0.035 0.000 0.717 44 K HN 0.079 nan 8.250 nan 0.000 0.442 45 E N 0.813 120.997 120.200 -0.026 0.000 2.077 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 45 E C 1.956 178.546 176.600 -0.017 0.000 0.989 45 E CA 1.750 58.137 56.400 -0.021 0.000 0.800 45 E CB 0.058 29.742 29.700 -0.027 0.000 0.746 45 E HN 0.409 nan 8.360 nan 0.000 0.452 46 Q N -0.600 119.189 119.800 -0.019 0.000 2.079 46 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 46 Q C 2.164 178.160 176.000 -0.007 0.000 0.974 46 Q CA 1.169 56.961 55.803 -0.017 0.000 0.840 46 Q CB -0.055 28.672 28.738 -0.018 0.000 0.898 46 Q HN 0.089 nan 8.270 nan 0.000 0.430 47 R N 0.590 121.092 120.500 0.003 0.000 2.092 47 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 47 R C 2.105 178.422 176.300 0.028 0.000 1.119 47 R CA 1.288 57.402 56.100 0.022 0.000 0.970 47 R CB -1.175 29.141 30.300 0.026 0.000 0.864 47 R HN 0.279 nan 8.270 nan 0.000 0.440 48 A N 1.320 124.150 122.820 0.018 0.000 1.933 48 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 48 A C 2.186 179.781 177.584 0.017 0.000 1.175 48 A CA 1.721 53.771 52.037 0.022 0.000 0.628 48 A CB -0.348 18.659 19.000 0.012 0.000 0.814 48 A HN 0.314 nan 8.150 nan 0.000 0.444 49 E N 0.286 120.488 120.200 0.002 0.000 2.077 49 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 49 E C 1.799 178.394 176.600 -0.008 0.000 0.989 49 E CA 1.297 57.694 56.400 -0.006 0.000 0.800 49 E CB -0.431 29.255 29.700 -0.022 0.000 0.746 49 E HN 0.593 nan 8.360 nan 0.000 0.452 50 L N -0.140 121.071 121.223 -0.020 0.000 2.046 50 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 50 L C 2.525 179.355 176.870 -0.067 0.000 1.077 50 L CA 1.108 55.904 54.840 -0.073 0.000 0.747 50 L CB -0.597 41.449 42.059 -0.022 0.000 0.896 50 L HN 0.245 nan 8.230 nan 0.000 0.432 51 A N 0.176 123.034 122.820 0.063 0.000 1.902 51 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 51 A C 2.316 179.952 177.584 0.087 0.000 1.181 51 A CA 1.745 53.861 52.037 0.132 0.000 0.623 51 A CB -0.339 18.722 19.000 0.102 0.000 0.818 51 A HN 0.328 nan 8.150 nan 0.000 0.443 52 K N -1.492 118.936 120.400 0.046 0.000 2.057 52 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 52 K C 2.097 178.722 176.600 0.040 0.000 1.049 52 K CA 1.566 57.873 56.287 0.033 0.000 0.931 52 K CB -0.346 32.164 32.500 0.016 0.000 0.714 52 K HN 0.727 nan 8.250 nan 0.000 0.440 53 H N 0.833 119.858 119.070 -0.075 0.000 2.319 53 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 53 H C 1.954 177.260 175.328 -0.037 0.000 1.092 53 H CA 1.843 57.833 56.048 -0.096 0.000 1.302 53 H CB -0.041 29.594 29.762 -0.210 0.000 1.373 53 H HN 0.256 nan 8.280 nan 0.000 0.497 54 H N -0.046 118.978 119.070 -0.077 0.000 2.353 54 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 54 H C 2.607 177.904 175.328 -0.053 0.000 1.090 54 H CA 1.486 57.472 56.048 -0.102 0.000 1.327 54 H CB -0.309 29.451 29.762 -0.003 0.000 1.383 54 H HN 0.370 nan 8.280 nan 0.000 0.508 55 L N 0.372 121.663 121.223 0.113 0.000 2.056 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 55 L C 2.139 179.104 176.870 0.159 0.000 1.078 55 L CA 0.987 55.896 54.840 0.115 0.000 0.749 55 L CB -0.261 41.846 42.059 0.080 0.000 0.901 55 L HN 0.105 nan 8.230 nan 0.000 0.433 56 D N -0.174 120.286 120.400 0.101 0.000 2.149 56 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 56 D C 2.310 178.767 176.300 0.263 0.000 0.990 56 D CA 1.081 55.193 54.000 0.186 0.000 0.839 56 D CB -0.152 40.714 40.800 0.110 0.000 0.948 56 D HN 0.093 nan 8.370 nan 0.000 0.460 57 V N 0.954 120.919 119.914 0.086 0.000 2.358 57 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 57 V C 2.626 178.844 176.094 0.208 0.000 1.047 57 V CA 1.031 63.402 62.300 0.118 0.000 1.035 57 V CB -0.386 31.452 31.823 0.026 0.000 0.658 57 V HN 0.201 nan 8.190 nan 0.000 0.452 58 L N -1.583 119.750 121.223 0.183 0.000 2.017 58 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 58 L C 2.330 179.386 176.870 0.310 0.000 1.073 58 L CA 2.269 57.166 54.840 0.094 0.000 0.745 58 L CB -0.582 41.510 42.059 0.056 0.000 0.894 58 L HN 0.534 nan 8.230 nan 0.000 0.432 59 W N 1.126 122.610 121.300 0.306 0.000 2.355 59 W HA -0.262 4.398 4.660 -0.000 0.000 0.309 59 W C 2.954 179.712 176.519 0.398 0.000 1.206 59 W CA 2.128 59.743 57.345 0.450 0.000 1.284 59 W CB -0.270 29.378 29.460 0.313 0.000 1.145 59 W HN 0.244 nan 8.180 nan 0.000 0.502 60 S N -1.068 114.786 115.700 0.255 0.000 2.406 60 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 60 S C 1.294 175.905 174.600 0.019 0.000 1.030 60 S CA 1.434 59.623 58.200 -0.019 0.000 0.958 60 S CB -0.391 62.906 63.200 0.162 0.000 0.811 60 S HN 0.195 nan 8.310 nan 0.000 0.489 61 D N -0.326 120.133 120.400 0.099 0.000 2.490 61 D HA 0.176 4.816 4.640 -0.000 0.000 0.244 61 D C 1.573 177.845 176.300 -0.046 0.000 0.979 61 D CA 0.656 54.720 54.000 0.106 0.000 0.924 61 D CB -0.515 40.456 40.800 0.286 0.000 1.075 61 D HN 0.424 nan 8.370 nan 0.000 0.488 62 Y N 0.871 120.908 120.300 -0.438 0.000 2.153 62 Y HA 0.076 4.626 4.550 -0.000 0.000 0.289 62 Y C 0.172 175.790 175.900 -0.470 0.000 1.119 62 Y CA 0.591 58.176 58.100 -0.857 0.000 1.116 62 Y CB -0.358 37.267 38.460 -1.391 0.000 1.004 62 Y HN -0.266 nan 8.280 nan 0.000 0.501 63 F N 3.342 123.091 119.950 -0.335 0.000 2.578 63 F HA 0.161 4.688 4.527 -0.000 0.000 0.381 63 F C 0.391 176.010 175.800 -0.302 0.000 1.069 63 F CA -0.116 57.645 58.000 -0.399 0.000 1.231 63 F CB 0.159 38.837 39.000 -0.536 0.000 1.086 63 F HN -0.056 nan 8.300 nan 0.000 0.564 64 K N 4.935 125.295 120.400 -0.067 0.000 2.211 64 K HA 0.358 4.678 4.320 -0.000 0.000 0.237 64 K C -1.787 174.736 176.600 -0.129 0.000 1.002 64 K CA -2.036 54.148 56.287 -0.172 0.000 0.885 64 K CB 0.661 32.955 32.500 -0.342 0.000 1.136 64 K HN 0.087 nan 8.250 nan 0.000 0.448 65 P HA -0.169 nan 4.420 nan 0.000 0.217 65 P C -1.513 175.804 177.300 0.027 0.000 1.158 65 P CA 1.927 65.109 63.100 0.136 0.000 0.887 65 P CB -0.605 31.125 31.700 0.051 0.000 0.792 66 P HA -0.170 nan 4.420 nan 0.000 0.216 66 P C 1.184 178.422 177.300 -0.103 0.000 1.150 66 P CA 1.524 64.532 63.100 -0.154 0.000 0.837 66 P CB -0.492 31.052 31.700 -0.260 0.000 0.786 67 H N -2.519 116.478 119.070 -0.122 0.000 2.357 67 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 67 H C 1.565 176.782 175.328 -0.186 0.000 1.082 67 H CA 0.798 56.750 56.048 -0.160 0.000 1.342 67 H CB -0.572 29.001 29.762 -0.315 0.000 1.389 67 H HN 0.084 nan 8.280 nan 0.000 0.511 68 F N 1.141 121.122 119.950 0.051 0.000 2.293 68 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 68 F C 2.241 178.051 175.800 0.018 0.000 1.086 68 F CA 0.769 58.733 58.000 -0.060 0.000 1.375 68 F CB -0.029 38.883 39.000 -0.146 0.000 1.045 68 F HN 0.160 nan 8.300 nan 0.000 0.516 69 E N -0.322 119.979 120.200 0.168 0.000 2.112 69 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 69 E C 2.360 178.977 176.600 0.028 0.000 0.979 69 E CA 1.024 57.479 56.400 0.092 0.000 0.814 69 E CB -0.490 29.241 29.700 0.052 0.000 0.762 69 E HN 0.241 nan 8.360 nan 0.000 0.460 70 S N 0.016 115.719 115.700 0.006 0.000 2.406 70 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 70 S C 0.198 174.568 174.600 -0.382 0.000 1.020 70 S CA 0.772 58.866 58.200 -0.177 0.000 0.965 70 S CB -0.086 63.022 63.200 -0.154 0.000 0.798 70 S HN 0.211 nan 8.310 nan 0.000 0.488 71 Y N 0.321 120.612 120.300 -0.016 0.000 2.863 71 Y HA 0.380 4.930 4.550 -0.000 0.000 0.348 71 Y C -2.358 173.551 175.900 0.014 0.000 1.028 71 Y CA -2.478 55.607 58.100 -0.025 0.000 1.213 71 Y CB 0.788 39.191 38.460 -0.095 0.000 1.120 71 Y HN 0.067 nan 8.280 nan 0.000 0.598 72 P HA -0.198 nan 4.420 nan 0.000 0.226 72 P C 1.289 178.677 177.300 0.147 0.000 1.146 72 P CA 1.325 64.505 63.100 0.133 0.000 0.773 72 P CB 0.419 32.168 31.700 0.082 0.000 0.772 73 E N -0.416 119.868 120.200 0.141 0.000 2.447 73 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 73 E C 1.679 178.348 176.600 0.116 0.000 1.028 73 E CA 0.043 56.517 56.400 0.123 0.000 0.876 73 E CB -0.510 29.257 29.700 0.111 0.000 0.885 73 E HN 0.064 nan 8.360 nan 0.000 0.500 74 L N 2.117 123.405 121.223 0.108 0.000 2.013 74 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 74 L C 2.272 179.222 176.870 0.133 0.000 1.073 74 L CA 1.944 56.800 54.840 0.026 0.000 0.753 74 L CB -0.875 41.097 42.059 -0.145 0.000 0.890 74 L HN 0.246 nan 8.230 nan 0.000 0.432 75 H N -0.971 118.259 119.070 0.267 0.000 2.290 75 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 75 H C 2.114 177.462 175.328 0.034 0.000 1.087 75 H CA 2.124 58.294 56.048 0.205 0.000 1.291 75 H CB -0.727 29.097 29.762 0.104 0.000 1.369 75 H HN 0.373 nan 8.280 nan 0.000 0.492 76 T N 1.885 116.531 114.554 0.153 0.000 2.746 76 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 76 T C 2.235 176.907 174.700 -0.047 0.000 1.039 76 T CA 1.103 63.220 62.100 0.029 0.000 1.142 76 T CB -0.494 68.397 68.868 0.039 0.000 0.866 76 T HN 0.079 nan 8.240 nan 0.000 0.444 77 L N 1.499 122.715 121.223 -0.011 0.000 1.989 77 L HA -0.060 4.279 4.340 -0.000 0.000 0.211 77 L C 2.441 179.233 176.870 -0.129 0.000 1.071 77 L CA 1.654 56.460 54.840 -0.057 0.000 0.749 77 L CB -0.867 41.206 42.059 0.024 0.000 0.890 77 L HN 0.094 nan 8.230 nan 0.000 0.431 78 V N 0.303 120.183 119.914 -0.056 0.000 2.343 78 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 78 V C 2.534 178.505 176.094 -0.205 0.000 1.051 78 V CA 2.011 64.265 62.300 -0.076 0.000 1.036 78 V CB -1.072 30.760 31.823 0.015 0.000 0.654 78 V HN 0.630 nan 8.190 nan 0.000 0.451 79 N N 0.224 118.779 118.700 -0.241 0.000 2.166 79 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 79 N C 1.860 177.212 175.510 -0.263 0.000 1.019 79 N CA 1.646 54.533 53.050 -0.272 0.000 0.856 79 N CB 0.066 38.414 38.487 -0.233 0.000 0.993 79 N HN 0.629 nan 8.380 nan 0.000 0.426 80 E N 0.259 120.256 120.200 -0.338 0.000 2.150 80 E HA -0.076 4.273 4.350 -0.000 0.000 0.193 80 E C 1.992 178.228 176.600 -0.606 0.000 0.985 80 E CA 0.805 56.901 56.400 -0.507 0.000 0.814 80 E CB -0.057 29.180 29.700 -0.772 0.000 0.752 80 E HN 0.395 nan 8.360 nan 0.000 0.466 81 A N 1.328 123.833 122.820 -0.525 0.000 1.877 81 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 81 A C 2.568 180.093 177.584 -0.098 0.000 1.186 81 A CA 1.714 53.610 52.037 -0.234 0.000 0.620 81 A CB -0.867 18.090 19.000 -0.072 0.000 0.822 81 A HN 0.227 nan 8.150 nan 0.000 0.443 82 V N -2.204 117.636 119.914 -0.123 0.000 2.515 82 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 82 V C 1.985 178.035 176.094 -0.074 0.000 1.058 82 V CA 2.184 64.434 62.300 -0.082 0.000 1.064 82 V CB -0.867 30.890 31.823 -0.112 0.000 0.675 82 V HN 0.467 nan 8.190 nan 0.000 0.461 83 K N 1.040 121.377 120.400 -0.106 0.000 2.148 83 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 83 K C 2.384 178.967 176.600 -0.028 0.000 1.050 83 K CA 1.317 57.559 56.287 -0.074 0.000 0.942 83 K CB -0.409 32.035 32.500 -0.094 0.000 0.724 83 K HN 0.579 nan 8.250 nan 0.000 0.446 84 A N 1.159 123.973 122.820 -0.010 0.000 1.969 84 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 84 A C 2.019 179.637 177.584 0.055 0.000 1.169 84 A CA 1.085 53.167 52.037 0.075 0.000 0.635 84 A CB -0.436 18.693 19.000 0.214 0.000 0.810 84 A HN 0.150 nan 8.150 nan 0.000 0.445 85 L N -0.748 120.495 121.223 0.034 0.000 2.156 85 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 85 L C 2.774 179.652 176.870 0.014 0.000 1.095 85 L CA 1.197 56.055 54.840 0.029 0.000 0.770 85 L CB -0.291 41.784 42.059 0.026 0.000 0.914 85 L HN 0.302 nan 8.230 nan 0.000 0.439 86 S N -0.136 115.564 115.700 0.000 0.000 2.383 86 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 86 S C 2.171 176.771 174.600 0.001 0.000 1.026 86 S CA 1.181 59.377 58.200 -0.006 0.000 0.981 86 S CB -0.181 63.008 63.200 -0.018 0.000 0.818 86 S HN 0.495 nan 8.310 nan 0.000 0.472 87 A N 1.321 124.146 122.820 0.009 0.000 1.930 87 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 87 A C 2.293 179.887 177.584 0.015 0.000 1.175 87 A CA 1.543 53.588 52.037 0.014 0.000 0.627 87 A CB -0.877 18.138 19.000 0.025 0.000 0.815 87 A HN 0.501 nan 8.150 nan 0.000 0.443 88 A N -0.089 122.743 122.820 0.021 0.000 1.930 88 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 88 A C 2.069 179.658 177.584 0.008 0.000 1.175 88 A CA 1.664 53.712 52.037 0.019 0.000 0.627 88 A CB -0.378 18.638 19.000 0.027 0.000 0.815 88 A HN 0.534 nan 8.150 nan 0.000 0.443 89 K N -0.300 120.102 120.400 0.004 0.000 2.063 89 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 89 K C 1.606 178.201 176.600 -0.008 0.000 1.048 89 K CA 1.222 57.507 56.287 -0.004 0.000 0.928 89 K CB -0.251 32.245 32.500 -0.007 0.000 0.713 89 K HN 0.410 nan 8.250 nan 0.000 0.442 90 A N 0.866 123.683 122.820 -0.004 0.000 2.411 90 A HA 0.110 4.430 4.320 -0.000 0.000 0.251 90 A C 0.188 177.771 177.584 -0.003 0.000 1.317 90 A CA -0.054 51.980 52.037 -0.006 0.000 0.904 90 A CB 0.114 19.111 19.000 -0.005 0.000 0.993 90 A HN 0.110 nan 8.150 nan 0.000 0.504 91 S N -1.657 114.043 115.700 -0.001 0.000 2.556 91 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 91 S C 0.708 175.310 174.600 0.003 0.000 1.135 91 S CA 0.345 58.547 58.200 0.003 0.000 0.858 91 S CB 1.371 64.576 63.200 0.009 0.000 1.114 91 S HN 0.583 nan 8.310 nan 0.000 0.468 92 T N -0.785 113.772 114.554 0.006 0.000 3.054 92 T HA 0.246 4.596 4.350 -0.000 0.000 0.255 92 T C 0.114 174.825 174.700 0.018 0.000 1.035 92 T CA -0.071 62.035 62.100 0.010 0.000 0.941 92 T CB -0.154 68.722 68.868 0.013 0.000 1.026 92 T HN 0.482 nan 8.240 nan 0.000 0.533 93 D N 2.991 123.400 120.400 0.015 0.000 2.338 93 D HA 0.227 4.867 4.640 -0.000 0.000 0.255 93 D C -1.712 174.599 176.300 0.018 0.000 1.237 93 D CA -2.390 51.620 54.000 0.017 0.000 0.883 93 D CB 1.813 42.621 40.800 0.014 0.000 1.087 93 D HN 0.013 nan 8.370 nan 0.000 0.485 94 P HA -0.136 nan 4.420 nan 0.000 0.220 94 P C 0.895 178.204 177.300 0.015 0.000 1.144 94 P CA 1.172 64.283 63.100 0.020 0.000 0.800 94 P CB 0.222 31.934 31.700 0.021 0.000 0.772 95 A N -0.412 122.416 122.820 0.012 0.000 1.972 95 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 95 A C 2.229 179.818 177.584 0.009 0.000 1.169 95 A CA 2.346 54.387 52.037 0.007 0.000 0.635 95 A CB -1.848 17.154 19.000 0.005 0.000 0.810 95 A HN 0.351 nan 8.150 nan 0.000 0.446 96 T N -3.123 111.441 114.554 0.016 0.000 2.857 96 T HA 0.077 4.427 4.350 -0.000 0.000 0.266 96 T C 1.891 176.609 174.700 0.031 0.000 1.048 96 T CA 1.435 63.550 62.100 0.025 0.000 1.139 96 T CB -0.724 68.159 68.868 0.025 0.000 0.874 96 T HN 0.356 nan 8.240 nan 0.000 0.455 97 G N 0.891 109.707 108.800 0.026 0.000 2.408 97 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 97 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 97 G C 1.648 176.565 174.900 0.027 0.000 1.150 97 G CA 0.875 45.993 45.100 0.030 0.000 0.776 97 G HN 0.530 nan 8.290 nan 0.000 0.542 98 Q N 0.661 120.470 119.800 0.015 0.000 2.119 98 Q HA 0.000 4.340 4.340 -0.000 0.000 0.201 98 Q C 2.342 178.333 176.000 -0.014 0.000 0.972 98 Q CA 1.745 57.549 55.803 0.002 0.000 0.847 98 Q CB -0.321 28.413 28.738 -0.006 0.000 0.903 98 Q HN 0.533 nan 8.270 nan 0.000 0.433 99 K N -0.829 119.563 120.400 -0.014 0.000 2.057 99 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 99 K C 1.850 178.454 176.600 0.006 0.000 1.049 99 K CA 1.232 57.488 56.287 -0.051 0.000 0.931 99 K CB -0.285 32.212 32.500 -0.005 0.000 0.714 99 K HN 0.256 nan 8.250 nan 0.000 0.440 100 A N 1.214 124.087 122.820 0.089 0.000 1.902 100 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 100 A C 2.093 179.748 177.584 0.120 0.000 1.181 100 A CA 1.241 53.370 52.037 0.154 0.000 0.623 100 A CB -0.581 18.482 19.000 0.104 0.000 0.818 100 A HN 0.322 nan 8.150 nan 0.000 0.443 101 L N -0.458 120.800 121.223 0.059 0.000 2.083 101 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 101 L C 1.979 178.866 176.870 0.029 0.000 1.083 101 L CA 1.296 56.163 54.840 0.045 0.000 0.752 101 L CB -0.570 41.504 42.059 0.026 0.000 0.899 101 L HN 0.322 nan 8.230 nan 0.000 0.433 102 D N -0.836 119.548 120.400 -0.026 0.000 2.117 102 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 102 D C 2.071 178.342 176.300 -0.048 0.000 0.982 102 D CA 1.398 55.348 54.000 -0.083 0.000 0.828 102 D CB -0.173 40.507 40.800 -0.200 0.000 0.967 102 D HN 0.263 nan 8.370 nan 0.000 0.464 103 Y N 0.958 121.273 120.300 0.024 0.000 2.200 103 Y HA -0.020 4.530 4.550 -0.000 0.000 0.290 103 Y C 2.437 178.356 175.900 0.032 0.000 1.137 103 Y CA 0.283 58.399 58.100 0.026 0.000 1.163 103 Y CB -0.510 37.961 38.460 0.020 0.000 0.988 103 Y HN -0.034 nan 8.280 nan 0.000 0.518 104 I N -0.686 120.000 120.570 0.193 0.000 2.286 104 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 104 I C 2.513 178.691 176.117 0.101 0.000 1.115 104 I CA 1.149 62.523 61.300 0.123 0.000 1.392 104 I CB -0.562 37.491 38.000 0.089 0.000 1.065 104 I HN 0.166 nan 8.210 nan 0.000 0.418 105 A N 0.192 123.066 122.820 0.089 0.000 1.933 105 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 105 A C 2.258 179.901 177.584 0.098 0.000 1.175 105 A CA 1.480 53.566 52.037 0.082 0.000 0.628 105 A CB -0.532 18.499 19.000 0.053 0.000 0.814 105 A HN 0.459 nan 8.150 nan 0.000 0.444 106 Q N -0.600 119.261 119.800 0.102 0.000 2.084 106 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 106 Q C 2.015 178.074 176.000 0.098 0.000 0.978 106 Q CA 1.488 57.354 55.803 0.105 0.000 0.844 106 Q CB -0.292 28.523 28.738 0.129 0.000 0.898 106 Q HN 0.747 nan 8.270 nan 0.000 0.426 107 I N 0.595 121.230 120.570 0.109 0.000 2.315 107 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 107 I C 1.946 178.146 176.117 0.138 0.000 1.117 107 I CA 1.254 62.618 61.300 0.106 0.000 1.404 107 I CB -0.212 37.864 38.000 0.126 0.000 1.071 107 I HN 0.216 nan 8.210 nan 0.000 0.419 108 D N 1.062 121.538 120.400 0.127 0.000 2.117 108 D HA -0.257 4.383 4.640 -0.000 0.000 0.197 108 D C 2.216 178.699 176.300 0.304 0.000 0.987 108 D CA 1.389 55.493 54.000 0.174 0.000 0.829 108 D CB 0.048 40.961 40.800 0.188 0.000 0.961 108 D HN 0.107 nan 8.370 nan 0.000 0.460 109 K N -0.004 120.530 120.400 0.223 0.000 2.026 109 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 109 K C 2.180 178.874 176.600 0.157 0.000 1.048 109 K CA 1.245 57.661 56.287 0.214 0.000 0.929 109 K CB -0.172 32.410 32.500 0.138 0.000 0.713 109 K HN 0.232 nan 8.250 nan 0.000 0.439 110 I N 0.528 121.121 120.570 0.039 0.000 2.286 110 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 110 I C 2.221 178.281 176.117 -0.095 0.000 1.115 110 I CA 0.952 62.136 61.300 -0.193 0.000 1.392 110 I CB -0.299 37.426 38.000 -0.457 0.000 1.065 110 I HN 0.193 nan 8.210 nan 0.000 0.418 111 F N 0.968 120.862 119.950 -0.093 0.000 2.095 111 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 111 F C 2.035 177.589 175.800 -0.410 0.000 1.104 111 F CA 1.707 59.535 58.000 -0.286 0.000 1.232 111 F CB -0.487 38.172 39.000 -0.568 0.000 0.987 111 F HN -0.008 nan 8.300 nan 0.000 0.475 112 W N 0.968 122.273 121.300 0.009 0.000 2.436 112 W HA -0.043 4.617 4.660 -0.000 0.000 0.284 112 W C 2.333 178.791 176.519 -0.101 0.000 1.225 112 W CA 1.073 58.368 57.345 -0.083 0.000 1.271 112 W CB -0.413 29.084 29.460 0.062 0.000 1.114 112 W HN 0.052 nan 8.180 nan 0.000 0.559 113 E N -0.430 119.844 120.200 0.124 0.000 2.153 113 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 113 E C 2.130 178.765 176.600 0.059 0.000 0.988 113 E CA 1.845 58.315 56.400 0.117 0.000 0.811 113 E CB -0.467 29.332 29.700 0.165 0.000 0.746 113 E HN 0.307 nan 8.360 nan 0.000 0.466 114 T N -0.788 113.721 114.554 -0.074 0.000 3.055 114 T HA 0.016 4.366 4.350 -0.000 0.000 0.265 114 T C 1.649 176.282 174.700 -0.112 0.000 1.111 114 T CA 0.372 62.414 62.100 -0.097 0.000 1.118 114 T CB 0.140 68.803 68.868 -0.341 0.000 0.909 114 T HN -0.105 nan 8.240 nan 0.000 0.501 115 K N 1.348 121.636 120.400 -0.187 0.000 2.243 115 K HA 0.178 4.498 4.320 -0.000 0.000 0.201 115 K C 2.155 178.771 176.600 0.026 0.000 1.051 115 K CA 0.576 56.789 56.287 -0.124 0.000 0.970 115 K CB -0.004 32.401 32.500 -0.158 0.000 0.755 115 K HN 0.478 nan 8.250 nan 0.000 0.465 116 K N 1.041 121.478 120.400 0.061 0.000 1.991 116 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 116 K C 1.422 178.055 176.600 0.054 0.000 1.045 116 K CA 0.758 57.089 56.287 0.072 0.000 0.937 116 K CB -0.205 32.345 32.500 0.084 0.000 0.720 116 K HN 0.028 nan 8.250 nan 0.000 0.438 117 A N 0.000 122.855 122.820 0.058 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 0.054 0.000 0.836 117 A CB 0.000 19.042 19.000 0.070 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486