REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q0m_1_B 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 0.000 175.271 175.328 -0.095 0.000 0.993 1 H CA 0.000 55.792 56.048 -0.427 0.000 1.023 1 H CB 0.000 29.611 29.762 -0.251 0.000 1.292 2 C N -0.272 118.784 119.300 -0.408 0.000 2.791 2 C HA 0.311 4.771 4.460 -0.000 0.000 0.270 2 C C 0.933 175.883 174.990 -0.066 0.000 1.257 2 C CA 0.485 59.381 59.018 -0.203 0.000 1.699 2 C CB -0.133 27.434 27.740 -0.289 0.000 1.904 2 C HN 0.558 nan 8.230 nan 0.000 0.603 3 D N -0.718 119.661 120.400 -0.036 0.000 3.068 3 D HA -0.160 4.480 4.640 -0.000 0.000 0.218 3 D C 0.569 176.871 176.300 0.003 0.000 1.145 3 D CA 0.901 54.917 54.000 0.026 0.000 0.896 3 D CB -1.394 39.438 40.800 0.053 0.000 1.105 3 D HN 0.518 nan 8.370 nan 0.000 0.423 4 L N 0.655 121.858 121.223 -0.033 0.000 2.027 4 L HA 0.193 4.533 4.340 -0.000 0.000 0.206 4 L C -1.027 175.840 176.870 -0.004 0.000 1.074 4 L CA 1.409 56.234 54.840 -0.025 0.000 0.745 4 L CB -1.191 40.839 42.059 -0.048 0.000 0.898 4 L HN 0.165 nan 8.230 nan 0.000 0.433 5 P HA 0.155 nan 4.420 nan 0.000 0.279 5 P C 0.316 177.594 177.300 -0.036 0.000 1.252 5 P CA -0.090 63.010 63.100 0.001 0.000 0.811 5 P CB 1.393 33.134 31.700 0.067 0.000 1.035 6 C N -2.174 117.063 119.300 -0.105 0.000 2.865 6 C HA 0.541 5.001 4.460 -0.000 0.000 0.280 6 C C 1.589 176.538 174.990 -0.069 0.000 1.255 6 C CA 0.430 59.379 59.018 -0.115 0.000 1.705 6 C CB -1.051 26.563 27.740 -0.210 0.000 2.080 6 C HN 0.808 nan 8.230 nan 0.000 0.591 7 G N 0.854 109.632 108.800 -0.035 0.000 2.159 7 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.256 7 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.256 7 G C -0.130 174.823 174.900 0.089 0.000 0.977 7 G CA 0.355 45.514 45.100 0.099 0.000 0.652 7 G HN 0.931 nan 8.290 nan 0.000 0.531 8 V N 0.712 120.551 119.914 -0.124 0.000 2.357 8 V HA 0.750 4.870 4.120 -0.000 0.000 0.284 8 V C -0.358 175.641 176.094 -0.159 0.000 1.018 8 V CA -0.694 61.582 62.300 -0.039 0.000 0.841 8 V CB 0.845 32.673 31.823 0.008 0.000 0.991 8 V HN 0.279 nan 8.190 nan 0.000 0.437 9 Y N 2.064 122.413 120.300 0.082 0.000 2.562 9 Y HA 0.706 5.256 4.550 0.000 0.000 0.345 9 Y C -0.440 175.273 175.900 -0.312 0.000 1.045 9 Y CA -0.984 57.053 58.100 -0.104 0.000 1.028 9 Y CB 2.430 40.774 38.460 -0.193 0.000 1.297 9 Y HN 0.548 nan 8.280 nan 0.000 0.463 10 D N 1.920 122.083 120.400 -0.394 0.000 2.688 10 D HA 0.248 4.888 4.640 -0.000 0.000 0.210 10 D C -2.568 173.371 176.300 -0.602 0.000 1.333 10 D CA -1.737 51.937 54.000 -0.543 0.000 0.920 10 D CB 2.671 43.371 40.800 -0.167 0.000 1.554 10 D HN 0.125 nan 8.370 nan 0.000 0.579 11 P HA -0.038 nan 4.420 nan 0.000 0.226 11 P C 1.066 178.212 177.300 -0.257 0.000 1.146 11 P CA 0.923 63.725 63.100 -0.497 0.000 0.773 11 P CB 0.305 31.724 31.700 -0.468 0.000 0.772 12 A N -0.253 122.449 122.820 -0.197 0.000 1.978 12 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 12 A C 2.192 179.666 177.584 -0.183 0.000 1.170 12 A CA 1.505 53.470 52.037 -0.119 0.000 0.636 12 A CB -1.006 17.957 19.000 -0.060 0.000 0.810 12 A HN 0.239 nan 8.150 nan 0.000 0.448 13 Q N -0.691 118.918 119.800 -0.320 0.000 2.050 13 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 13 Q C 2.492 178.261 176.000 -0.384 0.000 0.980 13 Q CA 1.517 57.011 55.803 -0.514 0.000 0.840 13 Q CB -0.397 27.757 28.738 -0.972 0.000 0.898 13 Q HN 0.692 nan 8.270 nan 0.000 0.424 14 A N 1.302 123.980 122.820 -0.237 0.000 1.898 14 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 14 A C 2.059 179.645 177.584 0.004 0.000 1.181 14 A CA 1.506 53.546 52.037 0.006 0.000 0.620 14 A CB -0.524 18.492 19.000 0.026 0.000 0.819 14 A HN 0.246 nan 8.150 nan 0.000 0.442 15 R N -0.367 120.110 120.500 -0.039 0.000 2.083 15 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 15 R C 2.075 178.372 176.300 -0.005 0.000 1.137 15 R CA 1.779 57.872 56.100 -0.012 0.000 0.951 15 R CB -0.406 29.884 30.300 -0.016 0.000 0.851 15 R HN 0.557 nan 8.270 nan 0.000 0.434 16 I N 0.829 121.384 120.570 -0.024 0.000 2.286 16 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 16 I C 1.429 177.554 176.117 0.014 0.000 1.115 16 I CA 1.498 62.791 61.300 -0.011 0.000 1.392 16 I CB -0.005 37.978 38.000 -0.028 0.000 1.065 16 I HN 0.287 nan 8.210 nan 0.000 0.418 17 E N 0.972 121.193 120.200 0.035 0.000 2.107 17 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 17 E C 2.209 178.838 176.600 0.048 0.000 0.982 17 E CA 1.229 57.666 56.400 0.061 0.000 0.809 17 E CB -0.302 29.471 29.700 0.121 0.000 0.756 17 E HN 0.607 nan 8.360 nan 0.000 0.459 18 A N 1.404 124.251 122.820 0.046 0.000 1.969 18 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 18 A C 1.988 179.590 177.584 0.030 0.000 1.169 18 A CA 1.247 53.308 52.037 0.040 0.000 0.635 18 A CB -0.346 18.680 19.000 0.043 0.000 0.810 18 A HN 0.190 nan 8.150 nan 0.000 0.445 19 E N -0.213 120.002 120.200 0.024 0.000 2.106 19 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 19 E C 2.201 178.814 176.600 0.021 0.000 0.984 19 E CA 1.168 57.580 56.400 0.019 0.000 0.806 19 E CB -0.134 29.574 29.700 0.014 0.000 0.750 19 E HN 0.553 nan 8.360 nan 0.000 0.458 20 S N 0.466 116.180 115.700 0.023 0.000 2.382 20 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 20 S C 2.198 176.811 174.600 0.022 0.000 1.027 20 S CA 0.707 58.922 58.200 0.024 0.000 0.991 20 S CB -0.091 63.124 63.200 0.025 0.000 0.823 20 S HN 0.059 nan 8.310 nan 0.000 0.469 21 V N 1.957 121.885 119.914 0.022 0.000 2.255 21 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 21 V C 2.429 178.534 176.094 0.018 0.000 1.051 21 V CA 1.875 64.185 62.300 0.018 0.000 1.018 21 V CB -0.492 31.343 31.823 0.021 0.000 0.641 21 V HN 0.438 nan 8.190 nan 0.000 0.445 22 K N -0.076 120.337 120.400 0.021 0.000 2.097 22 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 22 K C 2.203 178.818 176.600 0.026 0.000 1.050 22 K CA 1.386 57.686 56.287 0.021 0.000 0.938 22 K CB -0.288 32.223 32.500 0.019 0.000 0.718 22 K HN 0.429 nan 8.250 nan 0.000 0.442 23 A N 1.352 124.188 122.820 0.028 0.000 1.902 23 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 23 A C 2.036 179.650 177.584 0.050 0.000 1.181 23 A CA 1.395 53.453 52.037 0.036 0.000 0.623 23 A CB -0.515 18.506 19.000 0.034 0.000 0.818 23 A HN 0.332 nan 8.150 nan 0.000 0.443 24 I N -0.687 119.907 120.570 0.040 0.000 2.315 24 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 24 I C 2.733 178.877 176.117 0.045 0.000 1.117 24 I CA 1.377 62.702 61.300 0.041 0.000 1.404 24 I CB -0.412 37.587 38.000 -0.001 0.000 1.071 24 I HN 0.435 nan 8.210 nan 0.000 0.419 25 Q N 0.350 120.169 119.800 0.032 0.000 2.124 25 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 25 Q C 2.126 178.157 176.000 0.052 0.000 0.977 25 Q CA 1.106 56.929 55.803 0.033 0.000 0.850 25 Q CB -0.037 28.714 28.738 0.022 0.000 0.901 25 Q HN 0.442 nan 8.270 nan 0.000 0.429 26 E N 1.128 121.359 120.200 0.052 0.000 2.051 26 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 26 E C 1.798 178.446 176.600 0.079 0.000 0.991 26 E CA 1.118 57.550 56.400 0.053 0.000 0.799 26 E CB -0.038 29.688 29.700 0.042 0.000 0.748 26 E HN 0.334 nan 8.360 nan 0.000 0.449 27 K N 0.160 120.631 120.400 0.118 0.000 2.148 27 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 27 K C 2.195 178.970 176.600 0.292 0.000 1.050 27 K CA 0.915 57.314 56.287 0.186 0.000 0.942 27 K CB -0.127 32.544 32.500 0.285 0.000 0.724 27 K HN 0.102 nan 8.250 nan 0.000 0.446 28 M N 0.113 119.868 119.600 0.258 0.000 2.374 28 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 28 M C 2.062 178.463 176.300 0.169 0.000 1.067 28 M CA 1.029 56.485 55.300 0.260 0.000 1.103 28 M CB -0.056 32.603 32.600 0.098 0.000 1.402 28 M HN 0.150 nan 8.290 nan 0.000 0.444 29 A N -0.285 122.601 122.820 0.110 0.000 2.169 29 A HA 0.318 4.638 4.320 -0.000 0.000 0.212 29 A C 2.033 179.648 177.584 0.051 0.000 1.153 29 A CA 1.138 53.215 52.037 0.067 0.000 0.756 29 A CB -0.342 18.686 19.000 0.046 0.000 0.813 29 A HN 0.440 nan 8.150 nan 0.000 0.471 30 A N -0.936 121.915 122.820 0.052 0.000 2.303 30 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 30 A C 0.473 178.034 177.584 -0.038 0.000 1.205 30 A CA 0.089 52.127 52.037 0.002 0.000 0.875 30 A CB 0.040 19.031 19.000 -0.015 0.000 0.910 30 A HN 0.325 nan 8.150 nan 0.000 0.501 31 N N 0.715 119.410 118.700 -0.009 0.000 2.533 31 N HA 0.101 4.841 4.740 -0.000 0.000 0.289 31 N C -0.948 174.627 175.510 0.107 0.000 1.103 31 N CA -0.162 52.849 53.050 -0.066 0.000 0.877 31 N CB 1.484 39.698 38.487 -0.455 0.000 1.419 31 N HN 0.249 nan 8.380 nan 0.000 0.517 32 D N 0.998 121.440 120.400 0.071 0.000 2.339 32 D HA -0.035 4.605 4.640 -0.000 0.000 0.217 32 D C -0.177 176.187 176.300 0.106 0.000 1.050 32 D CA -0.259 53.797 54.000 0.092 0.000 0.856 32 D CB 0.078 40.909 40.800 0.052 0.000 0.922 32 D HN 0.520 nan 8.370 nan 0.000 0.518 33 D N 0.630 121.105 120.400 0.125 0.000 2.533 33 D HA -0.098 4.542 4.640 -0.000 0.000 0.236 33 D C 1.399 177.798 176.300 0.165 0.000 1.137 33 D CA -0.339 53.747 54.000 0.143 0.000 0.867 33 D CB 0.798 41.690 40.800 0.153 0.000 1.170 33 D HN -0.064 nan 8.370 nan 0.000 0.474 34 L N 4.765 126.050 121.223 0.103 0.000 1.990 34 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 34 L C 1.606 178.446 176.870 -0.050 0.000 1.072 34 L CA 2.055 56.892 54.840 -0.005 0.000 0.755 34 L CB -0.887 41.112 42.059 -0.099 0.000 0.889 34 L HN 0.676 nan 8.230 nan 0.000 0.432 35 H N -2.040 117.073 119.070 0.073 0.000 2.421 35 H HA -0.161 4.395 4.556 0.000 0.000 0.298 35 H C 1.752 177.130 175.328 0.085 0.000 1.087 35 H CA 2.091 58.178 56.048 0.064 0.000 1.330 35 H CB -0.413 29.387 29.762 0.063 0.000 1.388 35 H HN 0.456 nan 8.280 nan 0.000 0.526 36 F N 1.497 121.510 119.950 0.105 0.000 2.146 36 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 36 F C 2.104 177.921 175.800 0.028 0.000 1.096 36 F CA 1.122 59.157 58.000 0.058 0.000 1.275 36 F CB -0.051 38.976 39.000 0.044 0.000 1.008 36 F HN 0.035 nan 8.300 nan 0.000 0.480 37 Q N 0.594 120.383 119.800 -0.020 0.000 2.124 37 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 37 Q C 2.502 178.402 176.000 -0.167 0.000 0.977 37 Q CA 1.971 57.702 55.803 -0.119 0.000 0.850 37 Q CB -0.526 28.208 28.738 -0.005 0.000 0.901 37 Q HN 0.528 nan 8.270 nan 0.000 0.429 38 I N 0.270 120.768 120.570 -0.120 0.000 2.142 38 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 38 I C 2.517 178.559 176.117 -0.125 0.000 1.078 38 I CA 1.163 62.398 61.300 -0.108 0.000 1.343 38 I CB -0.268 37.676 38.000 -0.093 0.000 1.046 38 I HN 0.145 nan 8.210 nan 0.000 0.405 39 R N 0.815 121.231 120.500 -0.139 0.000 2.081 39 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 39 R C 2.447 178.609 176.300 -0.231 0.000 1.131 39 R CA 1.497 57.510 56.100 -0.145 0.000 0.960 39 R CB -0.525 29.715 30.300 -0.100 0.000 0.856 39 R HN 0.380 nan 8.270 nan 0.000 0.436 40 A N 0.507 123.072 122.820 -0.424 0.000 1.902 40 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 40 A C 2.173 179.630 177.584 -0.212 0.000 1.181 40 A CA 1.876 53.664 52.037 -0.414 0.000 0.623 40 A CB -0.726 17.882 19.000 -0.653 0.000 0.818 40 A HN 0.266 nan 8.150 nan 0.000 0.443 41 T N -0.364 114.085 114.554 -0.176 0.000 2.737 41 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 41 T C 1.906 176.558 174.700 -0.081 0.000 1.038 41 T CA 1.533 63.571 62.100 -0.105 0.000 1.144 41 T CB -0.447 68.370 68.868 -0.086 0.000 0.866 41 T HN 0.151 nan 8.240 nan 0.000 0.434 42 V N 1.522 121.387 119.914 -0.082 0.000 2.255 42 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 42 V C 2.403 178.466 176.094 -0.051 0.000 1.051 42 V CA 1.627 63.892 62.300 -0.058 0.000 1.018 42 V CB -0.593 31.199 31.823 -0.052 0.000 0.641 42 V HN 0.483 nan 8.190 nan 0.000 0.445 43 I N -0.233 120.299 120.570 -0.063 0.000 2.315 43 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 43 I C 2.550 178.645 176.117 -0.037 0.000 1.117 43 I CA 1.729 63.002 61.300 -0.046 0.000 1.404 43 I CB -0.417 37.552 38.000 -0.051 0.000 1.071 43 I HN 0.299 nan 8.210 nan 0.000 0.419 44 K N 1.253 121.624 120.400 -0.049 0.000 2.097 44 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 44 K C 2.033 178.620 176.600 -0.021 0.000 1.049 44 K CA 1.689 57.957 56.287 -0.032 0.000 0.933 44 K CB 0.017 32.494 32.500 -0.039 0.000 0.717 44 K HN 0.084 nan 8.250 nan 0.000 0.442 45 E N 0.791 120.974 120.200 -0.028 0.000 2.077 45 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 45 E C 1.956 178.546 176.600 -0.016 0.000 0.989 45 E CA 1.714 58.101 56.400 -0.021 0.000 0.800 45 E CB 0.068 29.753 29.700 -0.026 0.000 0.746 45 E HN 0.412 nan 8.360 nan 0.000 0.452 46 Q N -0.566 119.223 119.800 -0.018 0.000 2.079 46 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 46 Q C 2.227 178.224 176.000 -0.006 0.000 0.974 46 Q CA 1.013 56.807 55.803 -0.016 0.000 0.840 46 Q CB -0.056 28.672 28.738 -0.016 0.000 0.898 46 Q HN 0.091 nan 8.270 nan 0.000 0.430 47 R N 0.436 120.937 120.500 0.001 0.000 2.092 47 R HA -0.000 4.340 4.340 -0.000 0.000 0.231 47 R C 2.110 178.425 176.300 0.025 0.000 1.119 47 R CA 1.216 57.327 56.100 0.018 0.000 0.970 47 R CB -0.766 29.545 30.300 0.019 0.000 0.864 47 R HN 0.264 nan 8.270 nan 0.000 0.440 48 A N 1.095 123.924 122.820 0.015 0.000 1.930 48 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 48 A C 2.137 179.731 177.584 0.018 0.000 1.175 48 A CA 1.616 53.664 52.037 0.019 0.000 0.627 48 A CB -0.296 18.710 19.000 0.010 0.000 0.815 48 A HN 0.263 nan 8.150 nan 0.000 0.443 49 E N 0.318 120.521 120.200 0.005 0.000 2.077 49 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 49 E C 1.794 178.395 176.600 0.002 0.000 0.989 49 E CA 1.246 57.646 56.400 -0.000 0.000 0.800 49 E CB -0.422 29.269 29.700 -0.016 0.000 0.746 49 E HN 0.592 nan 8.360 nan 0.000 0.452 50 L N -0.209 121.010 121.223 -0.008 0.000 2.093 50 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 50 L C 2.500 179.360 176.870 -0.015 0.000 1.085 50 L CA 1.059 55.873 54.840 -0.045 0.000 0.755 50 L CB -0.568 41.490 42.059 -0.002 0.000 0.904 50 L HN 0.231 nan 8.230 nan 0.000 0.435 51 A N 0.171 123.037 122.820 0.077 0.000 1.902 51 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 51 A C 2.319 179.954 177.584 0.085 0.000 1.181 51 A CA 1.654 53.767 52.037 0.127 0.000 0.623 51 A CB -0.325 18.729 19.000 0.090 0.000 0.818 51 A HN 0.311 nan 8.150 nan 0.000 0.443 52 K N -1.425 119.005 120.400 0.050 0.000 2.057 52 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 52 K C 2.098 178.726 176.600 0.046 0.000 1.049 52 K CA 1.663 57.972 56.287 0.037 0.000 0.931 52 K CB -0.367 32.147 32.500 0.022 0.000 0.714 52 K HN 0.736 nan 8.250 nan 0.000 0.440 53 H N 0.809 119.840 119.070 -0.065 0.000 2.319 53 H HA -0.141 4.415 4.556 0.000 0.000 0.299 53 H C 1.995 177.294 175.328 -0.048 0.000 1.092 53 H CA 1.883 57.877 56.048 -0.090 0.000 1.302 53 H CB -0.064 29.578 29.762 -0.200 0.000 1.373 53 H HN 0.260 nan 8.280 nan 0.000 0.497 54 H N -0.032 118.991 119.070 -0.078 0.000 2.387 54 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 54 H C 2.602 177.880 175.328 -0.083 0.000 1.090 54 H CA 1.522 57.492 56.048 -0.131 0.000 1.332 54 H CB -0.290 29.438 29.762 -0.057 0.000 1.386 54 H HN 0.376 nan 8.280 nan 0.000 0.516 55 L N 0.353 121.629 121.223 0.088 0.000 2.056 55 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 55 L C 2.154 179.110 176.870 0.145 0.000 1.078 55 L CA 0.964 55.861 54.840 0.095 0.000 0.749 55 L CB -0.257 41.843 42.059 0.068 0.000 0.901 55 L HN 0.093 nan 8.230 nan 0.000 0.433 56 D N -0.164 120.292 120.400 0.094 0.000 2.149 56 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 56 D C 2.323 178.777 176.300 0.258 0.000 0.990 56 D CA 1.073 55.186 54.000 0.189 0.000 0.839 56 D CB -0.157 40.714 40.800 0.119 0.000 0.948 56 D HN 0.091 nan 8.370 nan 0.000 0.460 57 V N 0.977 120.939 119.914 0.080 0.000 2.343 57 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 57 V C 2.627 178.845 176.094 0.207 0.000 1.051 57 V CA 1.045 63.414 62.300 0.116 0.000 1.036 57 V CB -0.400 31.437 31.823 0.024 0.000 0.654 57 V HN 0.206 nan 8.190 nan 0.000 0.451 58 L N -1.584 119.743 121.223 0.173 0.000 2.046 58 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 58 L C 2.321 179.370 176.870 0.298 0.000 1.077 58 L CA 2.238 57.128 54.840 0.083 0.000 0.747 58 L CB -0.547 41.526 42.059 0.023 0.000 0.896 58 L HN 0.543 nan 8.230 nan 0.000 0.432 59 W N 1.017 122.498 121.300 0.303 0.000 2.379 59 W HA -0.228 4.432 4.660 -0.000 0.000 0.307 59 W C 2.925 179.698 176.519 0.425 0.000 1.200 59 W CA 1.895 59.527 57.345 0.478 0.000 1.297 59 W CB -0.217 29.444 29.460 0.336 0.000 1.140 59 W HN 0.217 nan 8.180 nan 0.000 0.507 60 S N -1.047 114.808 115.700 0.259 0.000 2.425 60 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 60 S C 1.237 175.850 174.600 0.022 0.000 1.024 60 S CA 1.445 59.634 58.200 -0.019 0.000 0.951 60 S CB -0.334 62.958 63.200 0.153 0.000 0.796 60 S HN 0.189 nan 8.310 nan 0.000 0.498 61 D N -0.370 120.092 120.400 0.103 0.000 2.490 61 D HA 0.179 4.819 4.640 -0.000 0.000 0.244 61 D C 1.548 177.822 176.300 -0.043 0.000 0.979 61 D CA 0.605 54.669 54.000 0.108 0.000 0.924 61 D CB -0.533 40.435 40.800 0.280 0.000 1.075 61 D HN 0.423 nan 8.370 nan 0.000 0.488 62 Y N 0.886 120.935 120.300 -0.418 0.000 2.130 62 Y HA 0.075 4.625 4.550 0.000 0.000 0.287 62 Y C 0.142 175.752 175.900 -0.483 0.000 1.124 62 Y CA 0.650 58.213 58.100 -0.895 0.000 1.118 62 Y CB -0.301 37.280 38.460 -1.465 0.000 0.994 62 Y HN -0.269 nan 8.280 nan 0.000 0.497 63 F N 3.319 123.056 119.950 -0.354 0.000 2.543 63 F HA 0.181 4.708 4.527 0.000 0.000 0.375 63 F C 0.429 176.057 175.800 -0.285 0.000 1.075 63 F CA -0.259 57.479 58.000 -0.437 0.000 1.225 63 F CB 0.178 38.757 39.000 -0.702 0.000 1.099 63 F HN -0.068 nan 8.300 nan 0.000 0.561 64 K N 4.863 125.241 120.400 -0.036 0.000 2.210 64 K HA 0.368 4.688 4.320 -0.000 0.000 0.236 64 K C -1.731 174.841 176.600 -0.046 0.000 1.016 64 K CA -2.061 54.145 56.287 -0.134 0.000 0.913 64 K CB 0.405 32.703 32.500 -0.337 0.000 1.141 64 K HN 0.087 nan 8.250 nan 0.000 0.462 65 P HA -0.125 nan 4.420 nan 0.000 0.216 65 P C -1.504 175.817 177.300 0.034 0.000 1.157 65 P CA 1.817 64.988 63.100 0.118 0.000 0.880 65 P CB -0.591 31.131 31.700 0.037 0.000 0.791 66 P HA -0.172 nan 4.420 nan 0.000 0.216 66 P C 1.188 178.442 177.300 -0.077 0.000 1.150 66 P CA 1.526 64.546 63.100 -0.133 0.000 0.837 66 P CB -0.493 31.068 31.700 -0.232 0.000 0.786 67 H N -2.585 116.435 119.070 -0.084 0.000 2.353 67 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 67 H C 1.581 176.814 175.328 -0.159 0.000 1.090 67 H CA 0.815 56.792 56.048 -0.119 0.000 1.327 67 H CB -0.546 29.074 29.762 -0.238 0.000 1.383 67 H HN 0.091 nan 8.280 nan 0.000 0.508 68 F N 0.821 120.806 119.950 0.058 0.000 2.293 68 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 68 F C 2.480 178.280 175.800 0.000 0.000 1.086 68 F CA 1.031 58.996 58.000 -0.058 0.000 1.375 68 F CB -0.159 38.767 39.000 -0.123 0.000 1.045 68 F HN 0.232 nan 8.300 nan 0.000 0.516 69 E N -0.208 120.088 120.200 0.160 0.000 2.106 69 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 69 E C 2.117 178.719 176.600 0.003 0.000 0.984 69 E CA 1.298 57.745 56.400 0.077 0.000 0.806 69 E CB 0.021 29.743 29.700 0.038 0.000 0.750 69 E HN 0.249 nan 8.360 nan 0.000 0.458 70 S N -0.659 115.018 115.700 -0.038 0.000 2.395 70 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 70 S C -0.103 174.233 174.600 -0.439 0.000 1.027 70 S CA 0.601 58.651 58.200 -0.250 0.000 0.965 70 S CB 0.063 63.088 63.200 -0.291 0.000 0.812 70 S HN 0.281 nan 8.310 nan 0.000 0.482 71 Y N 0.243 120.526 120.300 -0.028 0.000 2.658 71 Y HA 0.367 4.917 4.550 0.000 0.000 0.362 71 Y C -2.368 173.527 175.900 -0.009 0.000 1.017 71 Y CA -2.227 55.845 58.100 -0.048 0.000 1.134 71 Y CB 0.732 39.110 38.460 -0.137 0.000 1.144 71 Y HN 0.097 nan 8.280 nan 0.000 0.655 72 P HA -0.231 nan 4.420 nan 0.000 0.218 72 P C 1.497 178.904 177.300 0.177 0.000 1.148 72 P CA 1.632 64.839 63.100 0.178 0.000 0.822 72 P CB 0.350 32.130 31.700 0.134 0.000 0.784 73 E N -0.220 120.066 120.200 0.143 0.000 2.331 73 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 73 E C 1.725 178.389 176.600 0.105 0.000 1.008 73 E CA 0.867 57.341 56.400 0.122 0.000 0.843 73 E CB -1.164 28.604 29.700 0.112 0.000 0.761 73 E HN 0.179 nan 8.360 nan 0.000 0.507 74 L N 1.826 123.098 121.223 0.082 0.000 2.042 74 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 74 L C 2.400 179.362 176.870 0.155 0.000 1.076 74 L CA 1.755 56.600 54.840 0.008 0.000 0.749 74 L CB -0.940 40.996 42.059 -0.205 0.000 0.893 74 L HN 0.207 nan 8.230 nan 0.000 0.432 75 H N -1.260 117.987 119.070 0.295 0.000 2.319 75 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 75 H C 2.071 177.408 175.328 0.014 0.000 1.092 75 H CA 2.022 58.198 56.048 0.213 0.000 1.302 75 H CB -0.618 29.222 29.762 0.130 0.000 1.373 75 H HN 0.320 nan 8.280 nan 0.000 0.497 76 T N 1.757 116.396 114.554 0.142 0.000 2.777 76 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 76 T C 2.235 176.893 174.700 -0.070 0.000 1.040 76 T CA 0.870 62.980 62.100 0.015 0.000 1.141 76 T CB -0.419 68.469 68.868 0.033 0.000 0.868 76 T HN 0.052 nan 8.240 nan 0.000 0.444 77 L N 1.423 122.630 121.223 -0.027 0.000 2.017 77 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 77 L C 2.431 179.211 176.870 -0.149 0.000 1.073 77 L CA 1.624 56.419 54.840 -0.074 0.000 0.745 77 L CB -0.769 41.306 42.059 0.025 0.000 0.894 77 L HN 0.081 nan 8.230 nan 0.000 0.432 78 V N 0.099 119.972 119.914 -0.069 0.000 2.358 78 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 78 V C 2.493 178.452 176.094 -0.224 0.000 1.047 78 V CA 1.920 64.165 62.300 -0.092 0.000 1.035 78 V CB -1.001 30.820 31.823 -0.004 0.000 0.658 78 V HN 0.608 nan 8.190 nan 0.000 0.452 79 N N 0.297 118.836 118.700 -0.268 0.000 2.120 79 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 79 N C 1.857 177.202 175.510 -0.275 0.000 1.024 79 N CA 1.672 54.548 53.050 -0.290 0.000 0.852 79 N CB 0.062 38.397 38.487 -0.254 0.000 1.003 79 N HN 0.622 nan 8.380 nan 0.000 0.424 80 E N 0.266 120.249 120.200 -0.362 0.000 2.106 80 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 80 E C 1.993 178.227 176.600 -0.610 0.000 0.984 80 E CA 0.834 56.913 56.400 -0.535 0.000 0.806 80 E CB -0.067 29.125 29.700 -0.846 0.000 0.750 80 E HN 0.402 nan 8.360 nan 0.000 0.458 81 A N 1.352 123.851 122.820 -0.535 0.000 1.877 81 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 81 A C 2.572 180.105 177.584 -0.086 0.000 1.186 81 A CA 1.719 53.631 52.037 -0.209 0.000 0.620 81 A CB -0.884 18.081 19.000 -0.059 0.000 0.822 81 A HN 0.231 nan 8.150 nan 0.000 0.443 82 V N -2.179 117.664 119.914 -0.118 0.000 2.515 82 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 82 V C 1.983 178.036 176.094 -0.068 0.000 1.058 82 V CA 2.226 64.480 62.300 -0.077 0.000 1.064 82 V CB -0.868 30.892 31.823 -0.103 0.000 0.675 82 V HN 0.471 nan 8.190 nan 0.000 0.461 83 K N 1.015 121.355 120.400 -0.100 0.000 2.148 83 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 83 K C 2.388 178.975 176.600 -0.021 0.000 1.050 83 K CA 1.333 57.579 56.287 -0.068 0.000 0.942 83 K CB -0.418 32.029 32.500 -0.088 0.000 0.724 83 K HN 0.589 nan 8.250 nan 0.000 0.446 84 A N 1.153 123.974 122.820 0.001 0.000 1.969 84 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 84 A C 2.025 179.642 177.584 0.055 0.000 1.169 84 A CA 1.087 53.172 52.037 0.080 0.000 0.635 84 A CB -0.432 18.697 19.000 0.215 0.000 0.810 84 A HN 0.148 nan 8.150 nan 0.000 0.445 85 L N -0.694 120.550 121.223 0.035 0.000 2.109 85 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 85 L C 2.790 179.668 176.870 0.013 0.000 1.086 85 L CA 1.243 56.100 54.840 0.028 0.000 0.760 85 L CB -0.314 41.759 42.059 0.024 0.000 0.910 85 L HN 0.303 nan 8.230 nan 0.000 0.437 86 S N -0.059 115.642 115.700 0.002 0.000 2.382 86 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 86 S C 2.176 176.777 174.600 0.001 0.000 1.027 86 S CA 1.201 59.399 58.200 -0.004 0.000 0.991 86 S CB -0.229 62.962 63.200 -0.015 0.000 0.823 86 S HN 0.498 nan 8.310 nan 0.000 0.469 87 A N 1.381 124.206 122.820 0.008 0.000 1.930 87 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 87 A C 2.307 179.899 177.584 0.013 0.000 1.175 87 A CA 1.562 53.607 52.037 0.013 0.000 0.627 87 A CB -0.907 18.107 19.000 0.024 0.000 0.815 87 A HN 0.506 nan 8.150 nan 0.000 0.443 88 A N -0.213 122.617 122.820 0.018 0.000 1.969 88 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 88 A C 2.071 179.658 177.584 0.006 0.000 1.169 88 A CA 1.655 53.701 52.037 0.015 0.000 0.635 88 A CB -0.360 18.653 19.000 0.022 0.000 0.810 88 A HN 0.537 nan 8.150 nan 0.000 0.445 89 K N -0.332 120.070 120.400 0.002 0.000 2.057 89 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 89 K C 1.733 178.328 176.600 -0.009 0.000 1.049 89 K CA 1.201 57.485 56.287 -0.006 0.000 0.931 89 K CB -0.237 32.259 32.500 -0.007 0.000 0.714 89 K HN 0.411 nan 8.250 nan 0.000 0.440 90 A N 0.722 123.539 122.820 -0.006 0.000 2.327 90 A HA 0.082 4.402 4.320 -0.000 0.000 0.228 90 A C 0.380 177.961 177.584 -0.004 0.000 1.275 90 A CA 0.036 52.069 52.037 -0.007 0.000 0.875 90 A CB 0.108 19.105 19.000 -0.005 0.000 0.925 90 A HN 0.123 nan 8.150 nan 0.000 0.493 91 S N -1.744 113.954 115.700 -0.002 0.000 2.564 91 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 91 S C 0.690 175.290 174.600 0.000 0.000 1.124 91 S CA 0.337 58.538 58.200 0.001 0.000 0.869 91 S CB 1.438 64.641 63.200 0.006 0.000 1.105 91 S HN 0.549 nan 8.310 nan 0.000 0.472 92 T N -0.784 113.772 114.554 0.003 0.000 3.054 92 T HA 0.249 4.599 4.350 -0.000 0.000 0.255 92 T C 0.053 174.762 174.700 0.014 0.000 1.035 92 T CA -0.125 61.979 62.100 0.007 0.000 0.941 92 T CB -0.153 68.721 68.868 0.010 0.000 1.026 92 T HN 0.471 nan 8.240 nan 0.000 0.533 93 D N 2.913 123.320 120.400 0.012 0.000 2.339 93 D HA 0.239 4.879 4.640 -0.000 0.000 0.256 93 D C -1.713 174.595 176.300 0.014 0.000 1.214 93 D CA -2.436 51.572 54.000 0.013 0.000 0.877 93 D CB 1.821 42.627 40.800 0.011 0.000 1.111 93 D HN 0.010 nan 8.370 nan 0.000 0.478 94 P HA -0.122 nan 4.420 nan 0.000 0.220 94 P C 0.854 178.160 177.300 0.010 0.000 1.144 94 P CA 1.111 64.219 63.100 0.015 0.000 0.800 94 P CB 0.232 31.942 31.700 0.016 0.000 0.772 95 A N -0.405 122.420 122.820 0.008 0.000 1.972 95 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 95 A C 2.226 179.813 177.584 0.005 0.000 1.169 95 A CA 2.302 54.340 52.037 0.002 0.000 0.635 95 A CB -1.844 17.156 19.000 0.001 0.000 0.810 95 A HN 0.341 nan 8.150 nan 0.000 0.446 96 T N -2.906 111.655 114.554 0.012 0.000 2.857 96 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 96 T C 1.911 176.626 174.700 0.025 0.000 1.048 96 T CA 1.477 63.590 62.100 0.020 0.000 1.139 96 T CB -0.833 68.048 68.868 0.021 0.000 0.874 96 T HN 0.367 nan 8.240 nan 0.000 0.455 97 G N 0.860 109.672 108.800 0.020 0.000 2.408 97 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 97 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 97 G C 1.654 176.566 174.900 0.020 0.000 1.150 97 G CA 0.885 45.999 45.100 0.023 0.000 0.776 97 G HN 0.529 nan 8.290 nan 0.000 0.542 98 Q N 0.610 120.415 119.800 0.008 0.000 2.119 98 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 98 Q C 2.343 178.330 176.000 -0.023 0.000 0.972 98 Q CA 1.670 57.470 55.803 -0.005 0.000 0.847 98 Q CB -0.308 28.423 28.738 -0.012 0.000 0.903 98 Q HN 0.534 nan 8.270 nan 0.000 0.433 99 K N -0.804 119.583 120.400 -0.022 0.000 2.057 99 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 99 K C 1.850 178.442 176.600 -0.013 0.000 1.049 99 K CA 1.267 57.517 56.287 -0.062 0.000 0.931 99 K CB -0.288 32.205 32.500 -0.013 0.000 0.714 99 K HN 0.254 nan 8.250 nan 0.000 0.440 100 A N 1.235 124.103 122.820 0.080 0.000 1.902 100 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 100 A C 2.107 179.757 177.584 0.110 0.000 1.181 100 A CA 1.289 53.416 52.037 0.150 0.000 0.623 100 A CB -0.627 18.433 19.000 0.101 0.000 0.818 100 A HN 0.326 nan 8.150 nan 0.000 0.443 101 L N -0.412 120.841 121.223 0.049 0.000 2.083 101 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 101 L C 2.005 178.887 176.870 0.019 0.000 1.083 101 L CA 1.378 56.239 54.840 0.034 0.000 0.752 101 L CB -0.601 41.467 42.059 0.016 0.000 0.899 101 L HN 0.337 nan 8.230 nan 0.000 0.433 102 D N -0.885 119.493 120.400 -0.037 0.000 2.117 102 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 102 D C 2.070 178.333 176.300 -0.062 0.000 0.982 102 D CA 1.383 55.327 54.000 -0.094 0.000 0.828 102 D CB -0.163 40.514 40.800 -0.205 0.000 0.967 102 D HN 0.273 nan 8.370 nan 0.000 0.464 103 Y N 1.008 121.318 120.300 0.017 0.000 2.200 103 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 103 Y C 2.449 178.362 175.900 0.022 0.000 1.137 103 Y CA 0.280 58.391 58.100 0.018 0.000 1.163 103 Y CB -0.521 37.947 38.460 0.013 0.000 0.988 103 Y HN -0.035 nan 8.280 nan 0.000 0.518 104 I N -0.652 120.026 120.570 0.180 0.000 2.286 104 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 104 I C 2.513 178.681 176.117 0.085 0.000 1.115 104 I CA 1.203 62.567 61.300 0.108 0.000 1.392 104 I CB -0.589 37.455 38.000 0.072 0.000 1.065 104 I HN 0.170 nan 8.210 nan 0.000 0.418 105 A N 0.144 123.009 122.820 0.074 0.000 1.933 105 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 105 A C 2.259 179.893 177.584 0.083 0.000 1.175 105 A CA 1.443 53.521 52.037 0.068 0.000 0.628 105 A CB -0.504 18.522 19.000 0.042 0.000 0.814 105 A HN 0.463 nan 8.150 nan 0.000 0.444 106 Q N -0.621 119.231 119.800 0.088 0.000 2.079 106 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 106 Q C 2.007 178.055 176.000 0.081 0.000 0.974 106 Q CA 1.432 57.288 55.803 0.089 0.000 0.840 106 Q CB -0.272 28.535 28.738 0.116 0.000 0.898 106 Q HN 0.745 nan 8.270 nan 0.000 0.430 107 I N 0.643 121.269 120.570 0.095 0.000 2.315 107 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 107 I C 1.950 178.135 176.117 0.113 0.000 1.117 107 I CA 1.265 62.620 61.300 0.091 0.000 1.404 107 I CB -0.207 37.861 38.000 0.114 0.000 1.071 107 I HN 0.214 nan 8.210 nan 0.000 0.419 108 D N 1.091 121.553 120.400 0.103 0.000 2.117 108 D HA -0.262 4.378 4.640 -0.000 0.000 0.197 108 D C 2.229 178.686 176.300 0.262 0.000 0.987 108 D CA 1.403 55.490 54.000 0.145 0.000 0.829 108 D CB 0.024 40.925 40.800 0.169 0.000 0.961 108 D HN 0.113 nan 8.370 nan 0.000 0.460 109 K N 0.044 120.559 120.400 0.191 0.000 2.032 109 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 109 K C 2.190 178.853 176.600 0.105 0.000 1.048 109 K CA 1.286 57.679 56.287 0.177 0.000 0.927 109 K CB -0.197 32.368 32.500 0.108 0.000 0.712 109 K HN 0.247 nan 8.250 nan 0.000 0.441 110 I N 0.521 121.081 120.570 -0.016 0.000 2.252 110 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 110 I C 2.244 178.271 176.117 -0.151 0.000 1.102 110 I CA 0.932 62.070 61.300 -0.271 0.000 1.385 110 I CB -0.324 37.362 38.000 -0.523 0.000 1.064 110 I HN 0.182 nan 8.210 nan 0.000 0.414 111 F N 1.186 121.062 119.950 -0.123 0.000 2.043 111 F HA -0.290 4.237 4.527 0.000 0.000 0.297 111 F C 2.079 177.655 175.800 -0.373 0.000 1.121 111 F CA 1.832 59.667 58.000 -0.275 0.000 1.199 111 F CB -0.670 37.988 39.000 -0.570 0.000 0.968 111 F HN 0.004 nan 8.300 nan 0.000 0.478 112 W N 0.888 122.165 121.300 -0.037 0.000 2.425 112 W HA -0.081 4.579 4.660 -0.000 0.000 0.277 112 W C 2.380 178.819 176.519 -0.133 0.000 1.231 112 W CA 1.113 58.382 57.345 -0.127 0.000 1.248 112 W CB -0.406 29.077 29.460 0.037 0.000 1.117 112 W HN 0.114 nan 8.180 nan 0.000 0.568 113 E N -0.403 119.846 120.200 0.081 0.000 2.072 113 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 113 E C 2.248 178.867 176.600 0.031 0.000 0.985 113 E CA 1.935 58.383 56.400 0.079 0.000 0.801 113 E CB -0.500 29.264 29.700 0.106 0.000 0.750 113 E HN 0.301 nan 8.360 nan 0.000 0.452 114 T N -0.287 114.214 114.554 -0.089 0.000 2.915 114 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 114 T C 1.726 176.355 174.700 -0.118 0.000 1.071 114 T CA 0.608 62.648 62.100 -0.101 0.000 1.132 114 T CB 0.052 68.714 68.868 -0.343 0.000 0.878 114 T HN -0.101 nan 8.240 nan 0.000 0.479 115 K N 1.305 121.566 120.400 -0.232 0.000 2.217 115 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 115 K C 2.106 178.711 176.600 0.009 0.000 1.051 115 K CA 0.860 57.046 56.287 -0.169 0.000 0.952 115 K CB -0.028 32.300 32.500 -0.288 0.000 0.736 115 K HN 0.486 nan 8.250 nan 0.000 0.453 116 K N 0.318 120.747 120.400 0.048 0.000 2.356 116 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 116 K C 1.060 177.695 176.600 0.059 0.000 1.037 116 K CA -0.038 56.291 56.287 0.070 0.000 1.014 116 K CB 0.372 32.924 32.500 0.087 0.000 0.815 116 K HN -0.000 nan 8.250 nan 0.000 0.507 117 A N 0.000 122.857 122.820 0.062 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.078 52.037 0.068 0.000 0.836 117 A CB 0.000 19.057 19.000 0.095 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486