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 3g50_1_A DATA FIRST_RESID 1 DATA SEQUENCE HCALPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKALSAAKG SKDPATGQKA 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 0.000 175.352 175.328 0.040 0.000 0.993 1 H CA 0.000 55.912 56.048 -0.227 0.000 1.023 1 H CB 0.000 29.674 29.762 -0.147 0.000 1.292 2 C N -1.760 117.617 119.300 0.129 0.000 3.882 2 C HA 0.879 5.337 4.460 -0.003 0.000 0.340 2 C C 1.771 176.839 174.990 0.130 0.000 1.563 2 C CA 0.228 59.336 59.018 0.151 0.000 1.870 2 C CB 0.004 27.797 27.740 0.089 0.000 2.795 2 C HN 1.192 nan 8.230 nan 0.000 0.692 3 A N 1.249 124.165 122.820 0.160 0.000 2.826 3 A HA -0.257 4.061 4.320 -0.003 0.000 0.274 3 A C 1.143 178.776 177.584 0.082 0.000 1.443 3 A CA 1.184 53.306 52.037 0.140 0.000 0.833 3 A CB -2.238 16.838 19.000 0.127 0.000 1.023 3 A HN 1.425 nan 8.150 nan 0.000 0.600 4 L N 0.732 121.989 121.223 0.057 0.000 2.013 4 L HA 0.048 4.386 4.340 -0.003 0.000 0.212 4 L C -0.575 176.314 176.870 0.032 0.000 1.073 4 L CA 2.877 57.737 54.840 0.033 0.000 0.753 4 L CB -1.263 40.802 42.059 0.010 0.000 0.890 4 L HN 0.642 nan 8.230 nan 0.000 0.432 5 P HA 0.207 nan 4.420 nan 0.000 0.286 5 P C 0.374 177.685 177.300 0.018 0.000 1.261 5 P CA -0.254 62.880 63.100 0.057 0.000 0.821 5 P CB 1.251 33.005 31.700 0.089 0.000 1.013 6 C N -0.916 118.365 119.300 -0.030 0.000 2.780 6 C HA 0.492 4.950 4.460 -0.003 0.000 0.267 6 C C 1.551 176.492 174.990 -0.081 0.000 1.266 6 C CA 0.439 59.406 59.018 -0.085 0.000 1.709 6 C CB -1.324 26.316 27.740 -0.168 0.000 1.975 6 C HN 0.828 nan 8.230 nan 0.000 0.582 7 G N 1.242 110.034 108.800 -0.014 0.000 2.203 7 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.263 7 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.263 7 G C -0.068 174.813 174.900 -0.032 0.000 1.012 7 G CA 0.517 45.675 45.100 0.097 0.000 0.749 7 G HN 1.016 nan 8.290 nan 0.000 0.512 8 V N 0.864 120.551 119.914 -0.379 0.000 2.277 8 V HA 0.561 4.679 4.120 -0.003 0.000 0.269 8 V C -0.226 175.468 176.094 -0.665 0.000 1.036 8 V CA -0.665 61.397 62.300 -0.398 0.000 0.821 8 V CB 0.019 31.623 31.823 -0.365 0.000 1.052 8 V HN 0.288 nan 8.190 nan 0.000 0.462 9 Y N 2.027 122.281 120.300 -0.077 0.000 2.485 9 Y HA 0.762 5.310 4.550 -0.003 0.000 0.345 9 Y C -0.064 175.665 175.900 -0.284 0.000 0.998 9 Y CA -0.940 57.070 58.100 -0.150 0.000 1.059 9 Y CB 2.274 40.600 38.460 -0.223 0.000 1.234 9 Y HN 0.512 nan 8.280 nan 0.000 0.461 10 D N 2.078 122.274 120.400 -0.341 0.000 2.726 10 D HA 0.236 4.874 4.640 -0.003 0.000 0.203 10 D C -2.578 173.390 176.300 -0.554 0.000 1.297 10 D CA -1.882 51.769 54.000 -0.581 0.000 0.863 10 D CB 2.363 43.073 40.800 -0.151 0.000 1.669 10 D HN 0.109 nan 8.370 nan 0.000 0.561 11 P HA 0.013 nan 4.420 nan 0.000 0.228 11 P C 1.109 178.292 177.300 -0.194 0.000 1.151 11 P CA 0.926 63.775 63.100 -0.417 0.000 0.770 11 P CB 0.245 31.703 31.700 -0.404 0.000 0.786 12 A N 0.040 122.779 122.820 -0.135 0.000 1.986 12 A HA -0.309 4.009 4.320 -0.003 0.000 0.220 12 A C 2.195 179.704 177.584 -0.125 0.000 1.171 12 A CA 1.703 53.701 52.037 -0.065 0.000 0.640 12 A CB -1.104 17.888 19.000 -0.012 0.000 0.811 12 A HN 0.260 nan 8.150 nan 0.000 0.451 13 Q N -0.770 118.884 119.800 -0.244 0.000 2.050 13 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 13 Q C 2.521 178.367 176.000 -0.257 0.000 0.980 13 Q CA 1.399 56.944 55.803 -0.428 0.000 0.840 13 Q CB -0.418 27.750 28.738 -0.950 0.000 0.898 13 Q HN 0.688 nan 8.270 nan 0.000 0.424 14 A N 1.575 124.317 122.820 -0.130 0.000 1.877 14 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 14 A C 2.099 179.710 177.584 0.045 0.000 1.186 14 A CA 1.633 53.716 52.037 0.076 0.000 0.620 14 A CB -0.622 18.421 19.000 0.072 0.000 0.822 14 A HN 0.255 nan 8.150 nan 0.000 0.443 15 R N -0.265 120.236 120.500 0.002 0.000 2.080 15 R HA -0.150 4.188 4.340 -0.003 0.000 0.236 15 R C 2.005 178.315 176.300 0.017 0.000 1.137 15 R CA 2.044 58.153 56.100 0.015 0.000 0.943 15 R CB -0.486 29.820 30.300 0.011 0.000 0.846 15 R HN 0.552 nan 8.270 nan 0.000 0.431 16 I N 1.013 121.583 120.570 0.001 0.000 2.208 16 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 16 I C 2.277 178.411 176.117 0.027 0.000 1.097 16 I CA 1.301 62.605 61.300 0.007 0.000 1.363 16 I CB -0.294 37.700 38.000 -0.010 0.000 1.051 16 I HN 0.239 nan 8.210 nan 0.000 0.413 17 E N 0.819 121.051 120.200 0.054 0.000 2.106 17 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 17 E C 2.327 178.956 176.600 0.048 0.000 0.984 17 E CA 1.393 57.834 56.400 0.068 0.000 0.806 17 E CB -0.268 29.509 29.700 0.129 0.000 0.750 17 E HN 0.515 nan 8.360 nan 0.000 0.458 18 A N 1.184 124.034 122.820 0.050 0.000 2.014 18 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 18 A C 2.004 179.607 177.584 0.030 0.000 1.163 18 A CA 1.080 53.141 52.037 0.041 0.000 0.652 18 A CB -0.308 18.721 19.000 0.047 0.000 0.808 18 A HN 0.170 nan 8.150 nan 0.000 0.449 19 E N -0.013 120.203 120.200 0.027 0.000 2.077 19 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 19 E C 2.251 178.862 176.600 0.019 0.000 0.989 19 E CA 1.347 57.759 56.400 0.021 0.000 0.800 19 E CB -0.109 29.601 29.700 0.017 0.000 0.746 19 E HN 0.591 nan 8.360 nan 0.000 0.452 20 S N 0.360 116.071 115.700 0.019 0.000 2.368 20 S HA -0.143 4.325 4.470 -0.003 0.000 0.225 20 S C 2.196 176.802 174.600 0.010 0.000 1.030 20 S CA 0.899 59.107 58.200 0.014 0.000 0.999 20 S CB -0.208 63.000 63.200 0.013 0.000 0.844 20 S HN 0.064 nan 8.310 nan 0.000 0.459 21 V N 2.082 122.003 119.914 0.012 0.000 2.282 21 V HA -0.247 3.871 4.120 -0.003 0.000 0.249 21 V C 2.450 178.550 176.094 0.010 0.000 1.057 21 V CA 1.990 64.295 62.300 0.007 0.000 1.032 21 V CB -0.530 31.301 31.823 0.012 0.000 0.645 21 V HN 0.452 nan 8.190 nan 0.000 0.447 22 K N -0.130 120.279 120.400 0.015 0.000 2.097 22 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 22 K C 2.201 178.813 176.600 0.020 0.000 1.050 22 K CA 1.369 57.666 56.287 0.017 0.000 0.938 22 K CB -0.279 32.231 32.500 0.017 0.000 0.718 22 K HN 0.432 nan 8.250 nan 0.000 0.442 23 A N 0.651 123.483 122.820 0.020 0.000 1.933 23 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 23 A C 2.195 179.800 177.584 0.036 0.000 1.175 23 A CA 1.458 53.511 52.037 0.027 0.000 0.628 23 A CB -0.536 18.480 19.000 0.026 0.000 0.814 23 A HN 0.167 nan 8.150 nan 0.000 0.444 24 V N -0.083 119.844 119.914 0.021 0.000 2.358 24 V HA -0.318 3.800 4.120 -0.003 0.000 0.246 24 V C 2.634 178.743 176.094 0.025 0.000 1.047 24 V CA 2.230 64.537 62.300 0.012 0.000 1.035 24 V CB -0.926 30.879 31.823 -0.030 0.000 0.658 24 V HN 0.641 nan 8.190 nan 0.000 0.452 25 Q N -0.234 119.577 119.800 0.018 0.000 2.077 25 Q HA -0.288 4.051 4.340 -0.003 0.000 0.206 25 Q C 2.282 178.308 176.000 0.043 0.000 0.989 25 Q CA 2.160 57.978 55.803 0.024 0.000 0.853 25 Q CB -0.231 28.517 28.738 0.017 0.000 0.907 25 Q HN 0.702 nan 8.270 nan 0.000 0.418 26 E N 0.592 120.818 120.200 0.043 0.000 2.110 26 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 26 E C 1.877 178.519 176.600 0.070 0.000 0.988 26 E CA 0.907 57.334 56.400 0.045 0.000 0.804 26 E CB 0.050 29.771 29.700 0.035 0.000 0.745 26 E HN 0.223 nan 8.360 nan 0.000 0.458 27 K N 0.201 120.665 120.400 0.106 0.000 2.148 27 K HA -0.049 4.269 4.320 -0.003 0.000 0.204 27 K C 2.036 178.796 176.600 0.268 0.000 1.050 27 K CA 1.023 57.420 56.287 0.183 0.000 0.942 27 K CB -0.011 32.662 32.500 0.289 0.000 0.724 27 K HN 0.133 nan 8.250 nan 0.000 0.446 28 M N 0.044 119.781 119.600 0.229 0.000 2.358 28 M HA -0.111 4.367 4.480 -0.003 0.000 0.264 28 M C 2.114 178.499 176.300 0.141 0.000 1.064 28 M CA 1.216 56.652 55.300 0.227 0.000 1.093 28 M CB -0.162 32.500 32.600 0.103 0.000 1.401 28 M HN 0.143 nan 8.290 nan 0.000 0.440 29 A N -0.008 122.865 122.820 0.089 0.000 2.167 29 A HA 0.168 4.486 4.320 -0.003 0.000 0.214 29 A C 2.089 179.692 177.584 0.031 0.000 1.151 29 A CA 1.224 53.292 52.037 0.051 0.000 0.735 29 A CB -0.709 18.312 19.000 0.035 0.000 0.802 29 A HN 0.534 nan 8.150 nan 0.000 0.467 30 G N -1.088 107.727 108.800 0.025 0.000 3.126 30 G HA2 0.262 4.220 3.960 -0.003 0.000 0.224 30 G HA3 0.262 4.220 3.960 -0.003 0.000 0.224 30 G C 0.030 174.875 174.900 -0.093 0.000 1.142 30 G CA 0.203 45.285 45.100 -0.029 0.000 0.759 30 G HN 0.368 nan 8.290 nan 0.000 0.550 31 N N 0.865 119.515 118.700 -0.085 0.000 2.699 31 N HA 0.068 4.806 4.740 -0.003 0.000 0.271 31 N C -0.344 175.160 175.510 -0.011 0.000 1.216 31 N CA -0.478 52.466 53.050 -0.176 0.000 0.844 31 N CB 1.349 39.458 38.487 -0.631 0.000 1.462 31 N HN 0.031 nan 8.380 nan 0.000 0.555 32 D N 0.633 121.038 120.400 0.008 0.000 2.336 32 D HA -0.009 4.629 4.640 -0.003 0.000 0.229 32 D C -0.015 176.335 176.300 0.083 0.000 1.061 32 D CA -0.119 53.916 54.000 0.059 0.000 0.875 32 D CB -0.202 40.619 40.800 0.035 0.000 0.904 32 D HN 0.475 nan 8.370 nan 0.000 0.525 33 D N 1.114 121.565 120.400 0.085 0.000 2.502 33 D HA -0.033 4.605 4.640 -0.003 0.000 0.249 33 D C -1.431 174.976 176.300 0.177 0.000 1.188 33 D CA -1.181 52.893 54.000 0.123 0.000 0.890 33 D CB 1.279 42.156 40.800 0.128 0.000 1.140 33 D HN -0.058 nan 8.370 nan 0.000 0.505 34 P HA -0.181 nan 4.420 nan 0.000 0.216 34 P C 1.120 178.506 177.300 0.144 0.000 1.150 34 P CA 1.092 64.262 63.100 0.117 0.000 0.837 34 P CB -0.045 31.709 31.700 0.090 0.000 0.786 35 H N -1.497 117.618 119.070 0.075 0.000 2.321 35 H HA -0.147 4.407 4.556 -0.003 0.000 0.300 35 H C 1.948 177.321 175.328 0.076 0.000 1.087 35 H CA 1.335 57.421 56.048 0.063 0.000 1.319 35 H CB -0.614 29.187 29.762 0.064 0.000 1.379 35 H HN 0.026 nan 8.280 nan 0.000 0.501 36 F N 1.952 121.854 119.950 -0.079 0.000 2.126 36 F HA -0.233 4.293 4.527 -0.002 0.000 0.299 36 F C 2.642 178.386 175.800 -0.095 0.000 1.096 36 F CA 1.427 59.354 58.000 -0.121 0.000 1.255 36 F CB -0.209 38.770 39.000 -0.036 0.000 0.997 36 F HN 0.162 nan 8.300 nan 0.000 0.479 37 Q N -0.082 119.739 119.800 0.035 0.000 2.096 37 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 37 Q C 2.242 178.149 176.000 -0.156 0.000 0.982 37 Q CA 2.262 58.034 55.803 -0.052 0.000 0.850 37 Q CB -1.064 27.705 28.738 0.052 0.000 0.901 37 Q HN 0.423 nan 8.270 nan 0.000 0.422 38 T N 1.021 115.499 114.554 -0.127 0.000 2.737 38 T HA -0.091 4.257 4.350 -0.003 0.000 0.265 38 T C 1.924 176.501 174.700 -0.206 0.000 1.038 38 T CA 1.041 63.067 62.100 -0.124 0.000 1.144 38 T CB -0.094 68.741 68.868 -0.055 0.000 0.866 38 T HN 0.281 nan 8.240 nan 0.000 0.434 39 R N 1.171 121.475 120.500 -0.327 0.000 2.083 39 R HA -0.052 4.286 4.340 -0.003 0.000 0.237 39 R C 2.856 178.952 176.300 -0.339 0.000 1.137 39 R CA 1.413 57.310 56.100 -0.340 0.000 0.951 39 R CB -0.669 29.377 30.300 -0.423 0.000 0.851 39 R HN 0.366 nan 8.270 nan 0.000 0.434 40 A N 0.659 123.175 122.820 -0.508 0.000 1.917 40 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 40 A C 2.230 179.678 177.584 -0.227 0.000 1.182 40 A CA 2.268 54.048 52.037 -0.428 0.000 0.633 40 A CB -0.989 17.684 19.000 -0.545 0.000 0.819 40 A HN 0.353 nan 8.150 nan 0.000 0.448 41 T N -0.463 113.978 114.554 -0.188 0.000 2.746 41 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 41 T C 1.883 176.526 174.700 -0.096 0.000 1.039 41 T CA 1.472 63.505 62.100 -0.112 0.000 1.142 41 T CB -0.492 68.326 68.868 -0.084 0.000 0.866 41 T HN 0.172 nan 8.240 nan 0.000 0.444 42 V N 1.472 121.321 119.914 -0.108 0.000 2.255 42 V HA -0.181 3.937 4.120 -0.003 0.000 0.247 42 V C 2.396 178.442 176.094 -0.079 0.000 1.051 42 V CA 1.655 63.904 62.300 -0.085 0.000 1.018 42 V CB -0.631 31.141 31.823 -0.086 0.000 0.641 42 V HN 0.473 nan 8.190 nan 0.000 0.445 43 I N -0.175 120.335 120.570 -0.100 0.000 2.179 43 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 43 I C 2.566 178.646 176.117 -0.062 0.000 1.088 43 I CA 2.057 63.308 61.300 -0.081 0.000 1.357 43 I CB -0.433 37.509 38.000 -0.098 0.000 1.051 43 I HN 0.282 nan 8.210 nan 0.000 0.409 44 K N 1.033 121.392 120.400 -0.069 0.000 2.097 44 K HA -0.259 4.060 4.320 -0.003 0.000 0.206 44 K C 2.055 178.634 176.600 -0.035 0.000 1.049 44 K CA 1.651 57.911 56.287 -0.046 0.000 0.933 44 K CB -0.004 32.467 32.500 -0.048 0.000 0.717 44 K HN 0.081 nan 8.250 nan 0.000 0.442 45 E N 0.768 120.944 120.200 -0.041 0.000 2.077 45 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 45 E C 1.960 178.542 176.600 -0.031 0.000 0.989 45 E CA 1.690 58.070 56.400 -0.033 0.000 0.800 45 E CB 0.088 29.767 29.700 -0.035 0.000 0.746 45 E HN 0.408 nan 8.360 nan 0.000 0.452 46 Q N -0.673 119.106 119.800 -0.035 0.000 2.020 46 Q HA -0.049 4.289 4.340 -0.003 0.000 0.198 46 Q C 2.244 178.228 176.000 -0.027 0.000 0.974 46 Q CA 0.989 56.771 55.803 -0.035 0.000 0.829 46 Q CB -0.027 28.689 28.738 -0.037 0.000 0.894 46 Q HN 0.085 nan 8.270 nan 0.000 0.433 47 R N 0.434 120.922 120.500 -0.020 0.000 2.096 47 R HA -0.045 4.293 4.340 -0.003 0.000 0.235 47 R C 2.103 178.404 176.300 0.002 0.000 1.127 47 R CA 1.282 57.379 56.100 -0.005 0.000 0.968 47 R CB -0.825 29.475 30.300 -0.001 0.000 0.861 47 R HN 0.264 nan 8.270 nan 0.000 0.440 48 A N 1.451 124.269 122.820 -0.004 0.000 1.930 48 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 48 A C 2.004 179.588 177.584 -0.002 0.000 1.175 48 A CA 1.148 53.186 52.037 0.002 0.000 0.627 48 A CB -0.179 18.819 19.000 -0.003 0.000 0.815 48 A HN 0.137 nan 8.150 nan 0.000 0.443 49 E N 0.028 120.220 120.200 -0.014 0.000 2.106 49 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 49 E C 2.036 178.621 176.600 -0.024 0.000 0.984 49 E CA 0.780 57.170 56.400 -0.018 0.000 0.806 49 E CB -0.375 29.307 29.700 -0.029 0.000 0.750 49 E HN 0.675 nan 8.360 nan 0.000 0.458 50 L N 0.379 121.576 121.223 -0.044 0.000 2.056 50 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 50 L C 2.527 179.333 176.870 -0.106 0.000 1.078 50 L CA 1.038 55.815 54.840 -0.105 0.000 0.749 50 L CB -0.495 41.517 42.059 -0.077 0.000 0.901 50 L HN 0.055 nan 8.230 nan 0.000 0.433 51 A N 0.214 123.045 122.820 0.018 0.000 1.908 51 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 51 A C 2.322 179.937 177.584 0.052 0.000 1.181 51 A CA 1.980 54.066 52.037 0.083 0.000 0.627 51 A CB -0.396 18.646 19.000 0.070 0.000 0.818 51 A HN 0.320 nan 8.150 nan 0.000 0.445 52 K N -1.739 118.676 120.400 0.025 0.000 2.057 52 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 52 K C 2.099 178.721 176.600 0.036 0.000 1.050 52 K CA 1.544 57.844 56.287 0.023 0.000 0.935 52 K CB -0.315 32.192 32.500 0.013 0.000 0.715 52 K HN 0.727 nan 8.250 nan 0.000 0.439 53 H N 0.566 119.587 119.070 -0.082 0.000 2.319 53 H HA -0.141 4.413 4.556 -0.004 0.000 0.299 53 H C 1.941 177.243 175.328 -0.043 0.000 1.092 53 H CA 1.906 57.898 56.048 -0.094 0.000 1.302 53 H CB -0.010 29.637 29.762 -0.192 0.000 1.373 53 H HN 0.259 nan 8.280 nan 0.000 0.497 54 H N -0.778 118.269 119.070 -0.040 0.000 2.387 54 H HA -0.101 4.454 4.556 -0.002 0.000 0.299 54 H C 2.612 177.913 175.328 -0.046 0.000 1.099 54 H CA 1.467 57.471 56.048 -0.074 0.000 1.315 54 H CB -0.513 29.236 29.762 -0.023 0.000 1.380 54 H HN 0.276 nan 8.280 nan 0.000 0.513 55 V N 0.174 120.149 119.914 0.103 0.000 2.307 55 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 55 V C 2.722 178.900 176.094 0.140 0.000 1.045 55 V CA 1.879 64.238 62.300 0.098 0.000 1.024 55 V CB -0.696 31.160 31.823 0.054 0.000 0.651 55 V HN 0.397 nan 8.190 nan 0.000 0.449 56 S N -0.370 115.386 115.700 0.093 0.000 2.374 56 S HA -0.201 4.267 4.470 -0.003 0.000 0.227 56 S C 2.009 176.738 174.600 0.216 0.000 1.037 56 S CA 2.023 60.331 58.200 0.180 0.000 1.024 56 S CB -0.281 62.986 63.200 0.111 0.000 0.861 56 S HN 0.312 nan 8.310 nan 0.000 0.456 57 V N 1.962 121.900 119.914 0.041 0.000 2.343 57 V HA -0.157 3.961 4.120 -0.003 0.000 0.247 57 V C 2.402 178.579 176.094 0.137 0.000 1.051 57 V CA 1.925 64.270 62.300 0.075 0.000 1.036 57 V CB -0.653 31.176 31.823 0.011 0.000 0.654 57 V HN 0.491 nan 8.190 nan 0.000 0.451 58 L N -1.706 119.604 121.223 0.145 0.000 2.046 58 L HA -0.222 4.116 4.340 -0.003 0.000 0.208 58 L C 2.313 179.355 176.870 0.287 0.000 1.077 58 L CA 2.154 57.033 54.840 0.064 0.000 0.747 58 L CB -0.545 41.550 42.059 0.060 0.000 0.896 58 L HN 0.542 nan 8.230 nan 0.000 0.432 59 W N 0.897 122.361 121.300 0.274 0.000 2.381 59 W HA -0.197 4.461 4.660 -0.003 0.000 0.301 59 W C 2.900 179.641 176.519 0.370 0.000 1.205 59 W CA 1.670 59.286 57.345 0.451 0.000 1.285 59 W CB -0.233 29.414 29.460 0.313 0.000 1.133 59 W HN 0.228 nan 8.180 nan 0.000 0.521 60 S N -1.326 114.492 115.700 0.197 0.000 2.421 60 S HA -0.054 4.415 4.470 -0.003 0.000 0.224 60 S C 1.189 175.766 174.600 -0.037 0.000 1.035 60 S CA 1.321 59.488 58.200 -0.056 0.000 0.953 60 S CB -0.321 62.895 63.200 0.027 0.000 0.810 60 S HN 0.123 nan 8.310 nan 0.000 0.497 61 D N -0.823 119.562 120.400 -0.025 0.000 2.423 61 D HA 0.236 4.874 4.640 -0.003 0.000 0.208 61 D C 1.117 177.211 176.300 -0.344 0.000 1.068 61 D CA 0.259 54.212 54.000 -0.078 0.000 0.860 61 D CB 0.001 40.856 40.800 0.091 0.000 0.992 61 D HN 0.517 nan 8.370 nan 0.000 0.504 62 Y N 0.122 120.047 120.300 -0.624 0.000 2.351 62 Y HA 0.270 4.817 4.550 -0.004 0.000 0.291 62 Y C 0.061 175.676 175.900 -0.475 0.000 1.153 62 Y CA -0.102 57.478 58.100 -0.867 0.000 1.193 62 Y CB 0.000 37.723 38.460 -1.228 0.000 1.187 62 Y HN -0.308 nan 8.280 nan 0.000 0.524 63 F N 3.494 123.297 119.950 -0.244 0.000 2.538 63 F HA 0.208 4.732 4.527 -0.004 0.000 0.371 63 F C 0.303 175.898 175.800 -0.342 0.000 1.087 63 F CA 0.262 58.062 58.000 -0.332 0.000 1.250 63 F CB 0.433 39.252 39.000 -0.302 0.000 1.110 63 F HN -0.064 nan 8.300 nan 0.000 0.570 64 K N 4.262 124.617 120.400 -0.074 0.000 2.352 64 K HA 0.319 4.637 4.320 -0.003 0.000 0.240 64 K C -1.988 174.419 176.600 -0.322 0.000 1.017 64 K CA -1.776 54.373 56.287 -0.230 0.000 0.851 64 K CB 1.521 33.839 32.500 -0.304 0.000 1.261 64 K HN 0.111 nan 8.250 nan 0.000 0.451 65 P HA -0.118 nan 4.420 nan 0.000 0.216 65 P C -1.809 175.466 177.300 -0.043 0.000 1.150 65 P CA 1.376 64.548 63.100 0.121 0.000 0.843 65 P CB -0.589 31.157 31.700 0.078 0.000 0.787 66 P HA -0.176 nan 4.420 nan 0.000 0.216 66 P C 1.437 178.626 177.300 -0.184 0.000 1.150 66 P CA 1.488 64.455 63.100 -0.221 0.000 0.837 66 P CB -0.533 30.975 31.700 -0.320 0.000 0.786 67 H N -1.549 117.426 119.070 -0.158 0.000 2.353 67 H HA -0.047 4.507 4.556 -0.003 0.000 0.300 67 H C 2.077 177.331 175.328 -0.125 0.000 1.090 67 H CA 1.101 57.074 56.048 -0.125 0.000 1.327 67 H CB -1.279 28.332 29.762 -0.252 0.000 1.383 67 H HN 0.259 nan 8.280 nan 0.000 0.508 68 F N 1.154 121.163 119.950 0.099 0.000 2.146 68 F HA -0.113 4.413 4.527 -0.002 0.000 0.298 68 F C 2.764 178.545 175.800 -0.032 0.000 1.096 68 F CA 0.846 58.819 58.000 -0.045 0.000 1.275 68 F CB -0.062 38.862 39.000 -0.126 0.000 1.008 68 F HN 0.166 nan 8.300 nan 0.000 0.480 69 E N 1.217 121.493 120.200 0.127 0.000 2.033 69 E HA -0.314 4.034 4.350 -0.003 0.000 0.199 69 E C 2.238 178.825 176.600 -0.023 0.000 1.011 69 E CA 1.642 58.067 56.400 0.041 0.000 0.815 69 E CB -0.171 29.532 29.700 0.004 0.000 0.755 69 E HN 0.279 nan 8.360 nan 0.000 0.451 70 K N -0.784 119.566 120.400 -0.084 0.000 2.152 70 K HA -0.149 4.169 4.320 -0.003 0.000 0.206 70 K C -0.088 176.218 176.600 -0.490 0.000 1.048 70 K CA 1.152 57.265 56.287 -0.291 0.000 0.933 70 K CB 0.043 32.327 32.500 -0.361 0.000 0.721 70 K HN 0.155 nan 8.250 nan 0.000 0.447 71 Y N 0.195 120.492 120.300 -0.005 0.000 2.787 71 Y HA 0.249 4.797 4.550 -0.003 0.000 0.352 71 Y C -1.965 173.934 175.900 -0.001 0.000 1.027 71 Y CA -2.277 55.814 58.100 -0.016 0.000 1.219 71 Y CB 1.546 39.967 38.460 -0.065 0.000 1.110 71 Y HN 0.085 nan 8.280 nan 0.000 0.614 72 P HA -0.188 nan 4.420 nan 0.000 0.226 72 P C 0.945 178.288 177.300 0.072 0.000 1.153 72 P CA 1.338 64.481 63.100 0.072 0.000 0.777 72 P CB 0.476 32.203 31.700 0.046 0.000 0.794 73 E N 0.057 120.311 120.200 0.089 0.000 2.502 73 E HA -0.064 4.284 4.350 -0.003 0.000 0.194 73 E C 1.744 178.383 176.600 0.065 0.000 1.062 73 E CA 0.098 56.543 56.400 0.076 0.000 0.867 73 E CB -0.866 28.882 29.700 0.080 0.000 0.888 73 E HN 0.172 nan 8.360 nan 0.000 0.510 74 L N 1.512 122.776 121.223 0.068 0.000 2.056 74 L HA -0.117 4.222 4.340 -0.003 0.000 0.207 74 L C 2.204 179.130 176.870 0.094 0.000 1.078 74 L CA 1.729 56.592 54.840 0.038 0.000 0.749 74 L CB -0.714 41.342 42.059 -0.005 0.000 0.901 74 L HN 0.064 nan 8.230 nan 0.000 0.433 75 H N -0.718 118.459 119.070 0.178 0.000 2.289 75 H HA -0.216 4.339 4.556 -0.002 0.000 0.296 75 H C 2.205 177.453 175.328 -0.134 0.000 1.091 75 H CA 2.004 58.100 56.048 0.080 0.000 1.274 75 H CB -0.339 29.472 29.762 0.082 0.000 1.364 75 H HN 0.410 nan 8.280 nan 0.000 0.490 76 Q N 0.602 120.440 119.800 0.063 0.000 2.119 76 Q HA -0.070 4.268 4.340 -0.003 0.000 0.201 76 Q C 2.376 178.311 176.000 -0.108 0.000 0.972 76 Q CA 0.770 56.550 55.803 -0.039 0.000 0.847 76 Q CB -0.476 28.262 28.738 -0.001 0.000 0.903 76 Q HN 0.331 nan 8.270 nan 0.000 0.433 77 L N -0.625 120.559 121.223 -0.065 0.000 2.042 77 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 77 L C 1.989 178.743 176.870 -0.193 0.000 1.076 77 L CA 1.684 56.473 54.840 -0.085 0.000 0.749 77 L CB -0.752 41.306 42.059 -0.003 0.000 0.893 77 L HN 0.153 nan 8.230 nan 0.000 0.432 78 V N 0.163 119.945 119.914 -0.220 0.000 2.307 78 V HA -0.273 3.845 4.120 -0.003 0.000 0.245 78 V C 2.528 178.379 176.094 -0.404 0.000 1.045 78 V CA 1.955 64.063 62.300 -0.320 0.000 1.024 78 V CB -0.962 30.548 31.823 -0.521 0.000 0.651 78 V HN 0.626 nan 8.190 nan 0.000 0.449 79 N N 0.265 118.700 118.700 -0.443 0.000 2.104 79 N HA -0.227 4.511 4.740 -0.003 0.000 0.190 79 N C 1.508 176.822 175.510 -0.327 0.000 1.024 79 N CA 1.932 54.758 53.050 -0.372 0.000 0.853 79 N CB -0.092 38.209 38.487 -0.309 0.000 1.008 79 N HN 0.458 nan 8.380 nan 0.000 0.424 80 D N -0.402 119.765 120.400 -0.388 0.000 2.144 80 D HA -0.066 4.573 4.640 -0.003 0.000 0.200 80 D C 1.713 177.574 176.300 -0.732 0.000 0.978 80 D CA 0.963 54.627 54.000 -0.561 0.000 0.833 80 D CB -0.521 39.837 40.800 -0.735 0.000 0.961 80 D HN 0.283 nan 8.370 nan 0.000 0.470 81 T N 1.114 115.297 114.554 -0.618 0.000 2.708 81 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 81 T C 2.227 176.816 174.700 -0.184 0.000 1.037 81 T CA 0.619 62.511 62.100 -0.346 0.000 1.146 81 T CB -0.272 68.511 68.868 -0.141 0.000 0.865 81 T HN 0.121 nan 8.240 nan 0.000 0.435 82 L N 0.374 121.483 121.223 -0.190 0.000 2.046 82 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 82 L C 2.654 179.458 176.870 -0.109 0.000 1.077 82 L CA 1.401 56.166 54.840 -0.125 0.000 0.747 82 L CB -0.478 41.495 42.059 -0.144 0.000 0.896 82 L HN 0.199 nan 8.230 nan 0.000 0.432 83 K N -0.003 120.309 120.400 -0.147 0.000 2.148 83 K HA -0.099 4.219 4.320 -0.003 0.000 0.204 83 K C 2.247 178.808 176.600 -0.064 0.000 1.050 83 K CA 1.172 57.397 56.287 -0.104 0.000 0.942 83 K CB -0.175 32.255 32.500 -0.118 0.000 0.724 83 K HN 0.284 nan 8.250 nan 0.000 0.446 84 A N 1.232 124.008 122.820 -0.074 0.000 1.898 84 A HA -0.108 4.210 4.320 -0.003 0.000 0.216 84 A C 2.058 179.662 177.584 0.034 0.000 1.181 84 A CA 1.121 53.177 52.037 0.033 0.000 0.620 84 A CB -0.534 18.573 19.000 0.177 0.000 0.819 84 A HN 0.149 nan 8.150 nan 0.000 0.442 85 L N -0.383 120.847 121.223 0.011 0.000 2.083 85 L HA -0.161 4.177 4.340 -0.003 0.000 0.209 85 L C 2.824 179.695 176.870 0.001 0.000 1.083 85 L CA 1.400 56.248 54.840 0.013 0.000 0.752 85 L CB -0.395 41.668 42.059 0.007 0.000 0.899 85 L HN 0.320 nan 8.230 nan 0.000 0.433 86 S N -0.088 115.605 115.700 -0.013 0.000 2.368 86 S HA -0.164 4.304 4.470 -0.003 0.000 0.225 86 S C 2.198 176.794 174.600 -0.006 0.000 1.030 86 S CA 1.193 59.385 58.200 -0.014 0.000 0.999 86 S CB -0.276 62.910 63.200 -0.024 0.000 0.844 86 S HN 0.506 nan 8.310 nan 0.000 0.459 87 A N 1.560 124.379 122.820 -0.001 0.000 1.933 87 A HA 0.128 4.446 4.320 -0.003 0.000 0.218 87 A C 2.344 179.935 177.584 0.011 0.000 1.175 87 A CA 1.653 53.694 52.037 0.007 0.000 0.628 87 A CB -1.038 17.972 19.000 0.017 0.000 0.814 87 A HN 0.506 nan 8.150 nan 0.000 0.444 88 A N -0.185 122.644 122.820 0.016 0.000 1.877 88 A HA -0.183 4.136 4.320 -0.003 0.000 0.216 88 A C 2.118 179.704 177.584 0.005 0.000 1.186 88 A CA 2.004 54.050 52.037 0.015 0.000 0.620 88 A CB -0.537 18.476 19.000 0.021 0.000 0.822 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 K N -0.863 119.537 120.400 0.000 0.000 2.089 89 K HA -0.187 4.131 4.320 -0.003 0.000 0.210 89 K C 1.717 178.311 176.600 -0.009 0.000 1.048 89 K CA 1.584 57.866 56.287 -0.007 0.000 0.926 89 K CB -0.471 32.023 32.500 -0.009 0.000 0.714 89 K HN 0.450 nan 8.250 nan 0.000 0.448 90 G N -0.345 108.451 108.800 -0.006 0.000 2.920 90 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.208 90 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.208 90 G C 0.115 175.013 174.900 -0.004 0.000 1.159 90 G CA 0.075 45.171 45.100 -0.006 0.000 0.784 90 G HN 0.268 nan 8.290 nan 0.000 0.535 91 S N -1.103 114.596 115.700 -0.001 0.000 2.568 91 S HA 0.493 4.961 4.470 -0.003 0.000 0.293 91 S C 0.609 175.210 174.600 0.002 0.000 1.089 91 S CA -0.767 57.434 58.200 0.002 0.000 0.945 91 S CB 1.713 64.917 63.200 0.007 0.000 1.077 91 S HN 0.106 nan 8.310 nan 0.000 0.485 92 K N 0.896 121.299 120.400 0.005 0.000 2.374 92 K HA 0.138 4.456 4.320 -0.003 0.000 0.196 92 K C -0.405 176.203 176.600 0.014 0.000 1.023 92 K CA -0.097 56.195 56.287 0.009 0.000 1.103 92 K CB 0.115 32.623 32.500 0.013 0.000 0.848 92 K HN 0.498 nan 8.250 nan 0.000 0.528 93 D N 1.957 122.364 120.400 0.012 0.000 2.325 93 D HA 0.057 4.695 4.640 -0.003 0.000 0.251 93 D C -1.940 174.369 176.300 0.014 0.000 1.196 93 D CA -2.405 51.603 54.000 0.013 0.000 0.866 93 D CB 1.559 42.366 40.800 0.012 0.000 1.101 93 D HN -0.127 nan 8.370 nan 0.000 0.476 94 P HA -0.046 nan 4.420 nan 0.000 0.225 94 P C 0.903 178.210 177.300 0.012 0.000 1.148 94 P CA 0.656 63.765 63.100 0.015 0.000 0.779 94 P CB 0.169 31.878 31.700 0.016 0.000 0.780 95 A N 0.049 122.875 122.820 0.010 0.000 1.972 95 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 95 A C 2.240 179.831 177.584 0.011 0.000 1.169 95 A CA 2.411 54.452 52.037 0.007 0.000 0.635 95 A CB -1.842 17.161 19.000 0.005 0.000 0.810 95 A HN 0.363 nan 8.150 nan 0.000 0.446 96 T N -3.126 111.437 114.554 0.016 0.000 2.857 96 T HA 0.079 4.427 4.350 -0.003 0.000 0.266 96 T C 1.935 176.652 174.700 0.030 0.000 1.048 96 T CA 1.452 63.567 62.100 0.025 0.000 1.139 96 T CB -0.842 68.039 68.868 0.023 0.000 0.874 96 T HN 0.365 nan 8.240 nan 0.000 0.455 97 G N 0.976 109.790 108.800 0.023 0.000 2.418 97 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 97 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 97 G C 1.646 176.560 174.900 0.024 0.000 1.158 97 G CA 1.038 46.153 45.100 0.025 0.000 0.771 97 G HN 0.539 nan 8.290 nan 0.000 0.545 98 Q N 0.698 120.506 119.800 0.014 0.000 2.020 98 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 98 Q C 2.441 178.437 176.000 -0.006 0.000 0.982 98 Q CA 2.015 57.820 55.803 0.003 0.000 0.838 98 Q CB -0.387 28.348 28.738 -0.005 0.000 0.899 98 Q HN 0.340 nan 8.270 nan 0.000 0.423 99 K N 0.120 120.517 120.400 -0.006 0.000 2.089 99 K HA -0.156 4.162 4.320 -0.003 0.000 0.210 99 K C 1.776 178.401 176.600 0.041 0.000 1.048 99 K CA 1.954 58.227 56.287 -0.024 0.000 0.926 99 K CB -0.962 31.548 32.500 0.017 0.000 0.714 99 K HN 0.278 nan 8.250 nan 0.000 0.448 100 A N 0.466 123.351 122.820 0.107 0.000 1.902 100 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 100 A C 2.311 179.966 177.584 0.118 0.000 1.181 100 A CA 1.706 53.839 52.037 0.161 0.000 0.623 100 A CB -0.711 18.348 19.000 0.099 0.000 0.818 100 A HN 0.336 nan 8.150 nan 0.000 0.443 101 L N -0.370 120.888 121.223 0.059 0.000 2.079 101 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 101 L C 2.129 179.014 176.870 0.025 0.000 1.081 101 L CA 1.482 56.347 54.840 0.041 0.000 0.752 101 L CB -0.683 41.390 42.059 0.023 0.000 0.896 101 L HN 0.317 nan 8.230 nan 0.000 0.433 102 D N -0.693 119.690 120.400 -0.029 0.000 2.104 102 D HA -0.218 4.420 4.640 -0.003 0.000 0.194 102 D C 2.103 178.350 176.300 -0.087 0.000 0.994 102 D CA 1.564 55.505 54.000 -0.099 0.000 0.830 102 D CB -0.323 40.350 40.800 -0.211 0.000 0.959 102 D HN 0.350 nan 8.370 nan 0.000 0.452 103 Y N 0.776 121.081 120.300 0.008 0.000 2.181 103 Y HA -0.114 4.435 4.550 -0.002 0.000 0.288 103 Y C 2.546 178.453 175.900 0.012 0.000 1.146 103 Y CA 0.471 58.574 58.100 0.005 0.000 1.164 103 Y CB -0.202 38.255 38.460 -0.005 0.000 0.982 103 Y HN -0.065 nan 8.280 nan 0.000 0.515 104 I N -0.413 120.261 120.570 0.172 0.000 2.208 104 I HA -0.368 3.800 4.170 -0.003 0.000 0.245 104 I C 2.597 178.768 176.117 0.090 0.000 1.097 104 I CA 1.141 62.506 61.300 0.108 0.000 1.363 104 I CB -0.560 37.487 38.000 0.079 0.000 1.051 104 I HN 0.219 nan 8.210 nan 0.000 0.413 105 A N 0.215 123.081 122.820 0.076 0.000 1.940 105 A HA -0.265 4.053 4.320 -0.003 0.000 0.219 105 A C 2.249 179.885 177.584 0.085 0.000 1.176 105 A CA 1.612 53.693 52.037 0.072 0.000 0.631 105 A CB -0.584 18.441 19.000 0.042 0.000 0.814 105 A HN 0.503 nan 8.150 nan 0.000 0.446 106 Q N -0.550 119.298 119.800 0.080 0.000 2.124 106 Q HA -0.093 4.245 4.340 -0.003 0.000 0.202 106 Q C 2.038 178.085 176.000 0.078 0.000 0.977 106 Q CA 1.456 57.308 55.803 0.081 0.000 0.850 106 Q CB -0.341 28.453 28.738 0.093 0.000 0.901 106 Q HN 0.756 nan 8.270 nan 0.000 0.429 107 I N 0.855 121.481 120.570 0.094 0.000 2.226 107 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 107 I C 1.997 178.199 176.117 0.141 0.000 1.100 107 I CA 1.398 62.757 61.300 0.099 0.000 1.374 107 I CB -0.299 37.775 38.000 0.125 0.000 1.057 107 I HN 0.214 nan 8.210 nan 0.000 0.413 108 D N 1.078 121.557 120.400 0.132 0.000 2.149 108 D HA -0.255 4.384 4.640 -0.003 0.000 0.198 108 D C 2.242 178.734 176.300 0.320 0.000 0.990 108 D CA 1.339 55.454 54.000 0.192 0.000 0.839 108 D CB 0.042 40.968 40.800 0.210 0.000 0.948 108 D HN 0.141 nan 8.370 nan 0.000 0.460 109 K N 0.086 120.619 120.400 0.222 0.000 2.025 109 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 109 K C 2.201 178.896 176.600 0.158 0.000 1.049 109 K CA 1.061 57.474 56.287 0.210 0.000 0.933 109 K CB -0.183 32.395 32.500 0.131 0.000 0.714 109 K HN 0.221 nan 8.250 nan 0.000 0.438 110 I N 0.804 121.392 120.570 0.030 0.000 2.163 110 I HA -0.293 3.875 4.170 -0.003 0.000 0.243 110 I C 2.306 178.422 176.117 -0.001 0.000 1.085 110 I CA 1.379 62.564 61.300 -0.192 0.000 1.347 110 I CB -0.391 37.283 38.000 -0.543 0.000 1.044 110 I HN 0.177 nan 8.210 nan 0.000 0.408 111 F N 0.920 120.878 119.950 0.014 0.000 2.043 111 F HA -0.306 4.220 4.527 -0.003 0.000 0.297 111 F C 2.140 177.795 175.800 -0.243 0.000 1.118 111 F CA 1.889 59.809 58.000 -0.133 0.000 1.202 111 F CB -0.639 38.095 39.000 -0.443 0.000 0.965 111 F HN 0.005 nan 8.300 nan 0.000 0.482 112 W N 0.884 122.272 121.300 0.147 0.000 2.374 112 W HA -0.110 4.548 4.660 -0.003 0.000 0.288 112 W C 2.395 178.901 176.519 -0.023 0.000 1.218 112 W CA 1.290 58.649 57.345 0.023 0.000 1.245 112 W CB -0.564 28.965 29.460 0.114 0.000 1.126 112 W HN 0.111 nan 8.180 nan 0.000 0.545 113 E N -0.373 119.944 120.200 0.196 0.000 2.058 113 E HA -0.243 4.105 4.350 -0.003 0.000 0.194 113 E C 2.187 178.856 176.600 0.115 0.000 0.997 113 E CA 2.153 58.653 56.400 0.166 0.000 0.801 113 E CB -0.651 29.180 29.700 0.218 0.000 0.746 113 E HN 0.308 nan 8.360 nan 0.000 0.450 114 T N -0.480 114.094 114.554 0.032 0.000 3.007 114 T HA -0.056 4.292 4.350 -0.003 0.000 0.270 114 T C 1.623 176.294 174.700 -0.049 0.000 1.107 114 T CA 0.642 62.745 62.100 0.004 0.000 1.118 114 T CB 0.052 68.803 68.868 -0.194 0.000 0.889 114 T HN -0.107 nan 8.240 nan 0.000 0.506 115 K N 1.025 121.345 120.400 -0.132 0.000 2.418 115 K HA 0.166 4.484 4.320 -0.003 0.000 0.195 115 K C 1.927 178.558 176.600 0.052 0.000 1.035 115 K CA 0.553 56.794 56.287 -0.078 0.000 1.003 115 K CB 0.089 32.541 32.500 -0.080 0.000 0.793 115 K HN 0.491 nan 8.250 nan 0.000 0.494 116 K N -0.260 120.186 120.400 0.077 0.000 2.242 116 K HA 0.146 4.464 4.320 -0.003 0.000 0.200 116 K C 0.631 177.270 176.600 0.065 0.000 1.050 116 K CA 0.430 56.766 56.287 0.081 0.000 0.981 116 K CB 0.624 33.179 32.500 0.093 0.000 0.795 116 K HN 0.028 nan 8.250 nan 0.000 0.477 117 A N 0.000 122.863 122.820 0.071 0.000 2.254 117 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 117 A CA 0.000 52.075 52.037 0.064 0.000 0.836 117 A CB 0.000 19.034 19.000 0.056 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486