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 1sre_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE AXXXSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKV 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.521 177.584 -0.105 0.000 1.274 15 A CA 0.000 51.980 52.037 -0.096 0.000 0.836 15 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 16 G N 0.278 109.001 108.800 -0.128 0.000 2.430 16 G HA2 0.143 4.103 3.960 -0.000 0.000 0.216 16 G HA3 0.143 4.103 3.960 -0.000 0.000 0.216 16 G C 1.370 176.139 174.900 -0.219 0.000 1.146 16 G CA 1.264 46.326 45.100 -0.063 0.000 0.793 16 G HN 0.458 nan 8.290 nan 0.000 0.537 17 I N 1.150 121.430 120.570 -0.483 0.000 2.286 17 I HA -0.058 4.111 4.170 -0.000 0.000 0.245 17 I C 1.082 177.145 176.117 -0.090 0.000 1.104 17 I CA 0.415 61.486 61.300 -0.382 0.000 1.397 17 I CB -0.669 36.919 38.000 -0.687 0.000 1.072 17 I HN -0.058 nan 8.210 nan 0.000 0.417 18 T N 1.978 116.418 114.554 -0.189 0.000 2.905 18 T HA 0.376 4.726 4.350 -0.000 0.000 0.299 18 T C 0.301 174.926 174.700 -0.125 0.000 1.024 18 T CA 0.742 62.742 62.100 -0.167 0.000 1.151 18 T CB 0.498 69.267 68.868 -0.164 0.000 0.987 18 T HN 0.686 nan 8.240 nan 0.000 0.535 19 G N 2.419 111.126 108.800 -0.155 0.000 2.350 19 G HA2 0.345 4.305 3.960 -0.000 0.000 0.276 19 G HA3 0.345 4.305 3.960 -0.000 0.000 0.276 19 G C -1.062 173.683 174.900 -0.258 0.000 1.313 19 G CA -0.930 44.028 45.100 -0.237 0.000 0.903 19 G HN 0.683 nan 8.290 nan 0.000 0.490 20 T N 0.525 114.876 114.554 -0.338 0.000 2.797 20 T HA 0.665 5.015 4.350 -0.000 0.000 0.279 20 T C -1.213 173.291 174.700 -0.327 0.000 0.991 20 T CA 0.077 62.018 62.100 -0.265 0.000 0.979 20 T CB 1.106 69.867 68.868 -0.179 0.000 0.943 20 T HN 0.490 nan 8.240 nan 0.000 0.444 21 W N 1.310 122.454 121.300 -0.260 0.000 2.962 21 W HA 0.704 5.365 4.660 0.001 0.000 0.341 21 W C -1.218 175.217 176.519 -0.141 0.000 1.155 21 W CA -0.903 56.435 57.345 -0.012 0.000 1.165 21 W CB 1.168 30.740 29.460 0.186 0.000 1.435 21 W HN 0.535 nan 8.180 nan 0.000 0.546 22 Y N 1.617 122.220 120.300 0.505 0.000 2.553 22 Y HA 0.349 4.899 4.550 -0.000 0.000 0.347 22 Y C 0.272 176.297 175.900 0.209 0.000 1.019 22 Y CA -1.117 57.166 58.100 0.304 0.000 1.032 22 Y CB 1.827 40.376 38.460 0.148 0.000 1.284 22 Y HN 0.454 nan 8.280 nan 0.000 0.466 23 N N 0.047 118.840 118.700 0.155 0.000 2.592 23 N HA 0.130 4.870 4.740 -0.000 0.000 0.292 23 N C 0.570 176.083 175.510 0.003 0.000 1.260 23 N CA -0.768 52.173 53.050 -0.183 0.000 0.910 23 N CB 0.489 38.551 38.487 -0.707 0.000 1.257 23 N HN 0.601 nan 8.380 nan 0.000 0.569 24 Q N -0.095 119.689 119.800 -0.026 0.000 2.297 24 Q HA -0.074 4.266 4.340 -0.000 0.000 0.208 24 Q C 1.072 177.090 176.000 0.031 0.000 0.981 24 Q CA 1.442 57.258 55.803 0.021 0.000 0.876 24 Q CB -0.611 28.142 28.738 0.025 0.000 0.921 24 Q HN 0.751 nan 8.270 nan 0.000 0.446 25 L N -0.436 120.808 121.223 0.036 0.000 2.418 25 L HA 0.170 4.510 4.340 -0.000 0.000 0.218 25 L C 1.295 178.204 176.870 0.065 0.000 1.125 25 L CA 0.634 55.503 54.840 0.049 0.000 0.835 25 L CB -0.195 41.899 42.059 0.060 0.000 0.953 25 L HN 0.518 nan 8.230 nan 0.000 0.454 26 G N -0.669 108.187 108.800 0.094 0.000 2.163 26 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 26 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 26 G C 0.280 175.315 174.900 0.226 0.000 0.991 26 G CA 0.141 45.315 45.100 0.123 0.000 0.653 26 G HN 0.271 nan 8.290 nan 0.000 0.518 27 S N 0.322 116.147 115.700 0.208 0.000 2.600 27 S HA 0.632 5.101 4.470 -0.000 0.000 0.265 27 S C 0.414 175.078 174.600 0.107 0.000 1.325 27 S CA 0.591 58.883 58.200 0.154 0.000 1.002 27 S CB 1.314 64.613 63.200 0.165 0.000 0.921 27 S HN 0.461 nan 8.310 nan 0.000 0.554 28 T N 2.478 116.921 114.554 -0.184 0.000 2.841 28 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 28 T C -1.198 173.194 174.700 -0.513 0.000 1.000 28 T CA -0.348 61.451 62.100 -0.503 0.000 0.977 28 T CB 0.675 69.354 68.868 -0.315 0.000 0.979 28 T HN 0.437 nan 8.240 nan 0.000 0.446 29 F N 4.231 123.838 119.950 -0.572 0.000 2.499 29 F HA 0.689 5.216 4.527 0.000 0.000 0.333 29 F C -1.578 174.039 175.800 -0.305 0.000 1.138 29 F CA -1.586 56.120 58.000 -0.490 0.000 0.945 29 F CB 0.616 39.288 39.000 -0.547 0.000 1.181 29 F HN 0.452 nan 8.300 nan 0.000 0.435 30 I N 7.484 127.813 120.570 -0.402 0.000 2.378 30 I HA 0.597 4.767 4.170 -0.000 0.000 0.291 30 I C -1.044 174.716 176.117 -0.595 0.000 0.992 30 I CA -1.092 59.956 61.300 -0.421 0.000 1.154 30 I CB 1.710 39.570 38.000 -0.233 0.000 1.315 30 I HN 0.506 nan 8.210 nan 0.000 0.448 31 V N 5.218 124.741 119.914 -0.652 0.000 3.049 31 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 31 V C -0.805 175.058 176.094 -0.386 0.000 1.148 31 V CA -0.038 61.883 62.300 -0.633 0.000 0.990 31 V CB 2.865 33.976 31.823 -1.187 0.000 1.039 31 V HN 0.772 nan 8.190 nan 0.000 0.430 32 T N 4.739 119.118 114.554 -0.292 0.000 2.841 32 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 32 T C -0.400 174.183 174.700 -0.194 0.000 0.991 32 T CA 0.048 62.024 62.100 -0.207 0.000 0.966 32 T CB 1.468 70.254 68.868 -0.137 0.000 0.962 32 T HN 1.155 nan 8.240 nan 0.000 0.438 33 A N 2.569 125.258 122.820 -0.219 0.000 2.260 33 A HA 0.768 5.088 4.320 -0.000 0.000 0.308 33 A C 0.715 178.290 177.584 -0.015 0.000 1.254 33 A CA -0.617 51.286 52.037 -0.224 0.000 0.874 33 A CB 0.314 18.941 19.000 -0.623 0.000 1.153 33 A HN 0.954 nan 8.150 nan 0.000 0.527 34 G N 0.345 109.223 108.800 0.129 0.000 2.476 34 G HA2 0.489 4.449 3.960 -0.000 0.000 0.286 34 G HA3 0.489 4.449 3.960 -0.000 0.000 0.286 34 G C 1.001 176.002 174.900 0.167 0.000 1.177 34 G CA 0.108 45.275 45.100 0.112 0.000 0.870 34 G HN 1.281 nan 8.290 nan 0.000 0.528 35 A N 0.747 123.617 122.820 0.084 0.000 2.019 35 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 35 A C 1.810 179.407 177.584 0.022 0.000 1.164 35 A CA 1.959 54.035 52.037 0.065 0.000 0.644 35 A CB -0.184 18.836 19.000 0.033 0.000 0.805 35 A HN 0.651 nan 8.150 nan 0.000 0.449 36 D N -1.903 118.503 120.400 0.011 0.000 2.319 36 D HA 0.260 4.900 4.640 -0.000 0.000 0.230 36 D C 1.086 177.331 176.300 -0.090 0.000 1.094 36 D CA 0.759 54.740 54.000 -0.032 0.000 0.856 36 D CB -0.680 40.112 40.800 -0.013 0.000 0.915 36 D HN 0.746 nan 8.370 nan 0.000 0.517 37 G N -0.540 108.168 108.800 -0.153 0.000 2.157 37 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.248 37 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.248 37 G C 0.443 175.310 174.900 -0.055 0.000 0.979 37 G CA 0.117 44.957 45.100 -0.433 0.000 0.650 37 G HN 0.822 nan 8.290 nan 0.000 0.529 38 A N -0.282 122.605 122.820 0.111 0.000 2.302 38 A HA 0.837 5.157 4.320 -0.000 0.000 0.285 38 A C 0.149 177.851 177.584 0.197 0.000 1.105 38 A CA -0.159 51.957 52.037 0.131 0.000 0.816 38 A CB 0.731 19.772 19.000 0.068 0.000 1.067 38 A HN 0.850 nan 8.150 nan 0.000 0.489 39 L N 1.487 122.788 121.223 0.130 0.000 2.385 39 L HA 0.642 4.982 4.340 -0.000 0.000 0.273 39 L C -0.000 176.870 176.870 0.001 0.000 0.990 39 L CA -0.427 54.438 54.840 0.040 0.000 0.821 39 L CB 2.402 44.496 42.059 0.059 0.000 1.279 39 L HN 0.942 nan 8.230 nan 0.000 0.412 40 T N -0.439 114.078 114.554 -0.063 0.000 2.916 40 T HA 0.925 5.275 4.350 -0.000 0.000 0.305 40 T C -0.329 174.299 174.700 -0.120 0.000 1.119 40 T CA -0.217 61.849 62.100 -0.057 0.000 1.008 40 T CB 2.579 71.426 68.868 -0.035 0.000 1.129 40 T HN 0.910 nan 8.240 nan 0.000 0.480 41 G N 1.078 109.824 108.800 -0.091 0.000 2.356 41 G HA2 0.612 4.571 3.960 -0.000 0.000 0.281 41 G HA3 0.612 4.571 3.960 -0.000 0.000 0.281 41 G C -0.793 174.083 174.900 -0.039 0.000 1.246 41 G CA -0.071 44.955 45.100 -0.124 0.000 0.889 41 G HN 1.641 nan 8.290 nan 0.000 0.486 42 T N -2.781 111.753 114.554 -0.034 0.000 2.903 42 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 42 T C -1.714 173.078 174.700 0.153 0.000 1.093 42 T CA -0.643 61.501 62.100 0.072 0.000 1.002 42 T CB 2.476 71.370 68.868 0.043 0.000 1.127 42 T HN 1.125 nan 8.240 nan 0.000 0.488 43 Y N 0.150 120.531 120.300 0.136 0.000 2.425 43 Y HA 0.579 5.130 4.550 0.001 0.000 0.344 43 Y C -0.736 175.364 175.900 0.334 0.000 0.969 43 Y CA -0.762 57.460 58.100 0.204 0.000 1.052 43 Y CB 2.087 40.654 38.460 0.178 0.000 1.215 43 Y HN 0.844 nan 8.280 nan 0.000 0.451 44 E N 3.122 123.397 120.200 0.124 0.000 2.220 44 E HA 0.308 4.658 4.350 -0.000 0.000 0.256 44 E C -1.296 175.450 176.600 0.244 0.000 0.881 44 E CA -0.673 55.888 56.400 0.267 0.000 0.766 44 E CB 1.824 31.598 29.700 0.123 0.000 1.187 44 E HN 0.436 nan 8.360 nan 0.000 0.419 45 S N 1.703 117.673 115.700 0.450 0.000 2.508 45 S HA 0.469 4.939 4.470 -0.000 0.000 0.284 45 S C 0.646 175.346 174.600 0.166 0.000 1.192 45 S CA -0.201 58.203 58.200 0.340 0.000 1.070 45 S CB 1.252 64.581 63.200 0.216 0.000 1.004 45 S HN 0.627 nan 8.310 nan 0.000 0.493 46 A N 3.917 126.809 122.820 0.120 0.000 2.147 46 A HA 0.386 4.706 4.320 -0.000 0.000 0.211 46 A C 0.791 178.381 177.584 0.011 0.000 1.160 46 A CA 0.700 52.777 52.037 0.068 0.000 0.781 46 A CB -0.319 18.726 19.000 0.075 0.000 0.842 46 A HN 1.137 nan 8.150 nan 0.000 0.475 47 V N -4.779 115.113 119.914 -0.037 0.000 3.113 47 V HA 0.881 5.001 4.120 -0.000 0.000 0.316 47 V C 0.547 176.519 176.094 -0.203 0.000 1.125 47 V CA -0.307 61.933 62.300 -0.099 0.000 1.026 47 V CB 0.608 32.364 31.823 -0.111 0.000 1.080 47 V HN 1.844 nan 8.190 nan 0.000 0.444 48 G N 1.211 109.895 108.800 -0.193 0.000 2.698 48 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.233 48 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.233 48 G C 0.051 174.838 174.900 -0.189 0.000 1.352 48 G CA 0.317 45.271 45.100 -0.244 0.000 0.879 48 G HN 1.622 nan 8.290 nan 0.000 0.567 49 N N 1.353 119.929 118.700 -0.206 0.000 3.050 49 N HA 0.470 5.210 4.740 -0.000 0.000 0.289 49 N C 0.159 175.620 175.510 -0.083 0.000 1.209 49 N CA 0.516 53.500 53.050 -0.110 0.000 1.154 49 N CB -0.520 37.918 38.487 -0.081 0.000 1.444 49 N HN 1.121 nan 8.380 nan 0.000 0.529 50 A N 2.166 124.964 122.820 -0.035 0.000 2.498 50 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 50 A C -1.105 176.625 177.584 0.244 0.000 1.075 50 A CA -0.703 51.428 52.037 0.158 0.000 0.714 50 A CB 1.538 20.552 19.000 0.022 0.000 1.299 50 A HN 0.636 nan 8.150 nan 0.000 0.407 51 E N 0.678 121.108 120.200 0.383 0.000 2.363 51 E HA 0.603 4.953 4.350 -0.000 0.000 0.281 51 E C -0.292 176.361 176.600 0.090 0.000 0.953 51 E CA -0.085 56.427 56.400 0.187 0.000 0.778 51 E CB 1.401 31.146 29.700 0.074 0.000 1.220 51 E HN 1.816 nan 8.360 nan 0.000 0.431 52 S N 0.844 116.559 115.700 0.025 0.000 3.633 52 S HA -0.201 4.269 4.470 -0.000 0.000 0.637 52 S C -0.429 174.163 174.600 -0.014 0.000 2.289 52 S CA 0.611 58.779 58.200 -0.054 0.000 2.476 52 S CB -0.270 62.827 63.200 -0.172 0.000 0.330 52 S HN 0.729 nan 8.310 nan 0.000 1.787 53 R N 0.019 120.491 120.500 -0.047 0.000 2.500 53 R HA 0.598 4.938 4.340 -0.000 0.000 0.275 53 R C -1.021 175.174 176.300 -0.175 0.000 1.051 53 R CA -0.159 55.957 56.100 0.028 0.000 1.088 53 R CB 0.423 30.756 30.300 0.055 0.000 1.063 53 R HN 0.484 nan 8.270 nan 0.000 0.511 54 Y N -0.535 119.884 120.300 0.198 0.000 2.499 54 Y HA 0.278 4.828 4.550 -0.000 0.000 0.347 54 Y C -0.018 175.932 175.900 0.083 0.000 0.987 54 Y CA -1.094 57.089 58.100 0.139 0.000 1.044 54 Y CB 1.555 40.096 38.460 0.134 0.000 1.245 54 Y HN 0.178 nan 8.280 nan 0.000 0.461 55 V N 4.483 124.504 119.914 0.178 0.000 2.715 55 V HA 0.246 4.366 4.120 -0.000 0.000 0.299 55 V C -0.211 175.936 176.094 0.087 0.000 1.054 55 V CA -0.219 62.141 62.300 0.100 0.000 1.077 55 V CB 0.674 32.533 31.823 0.061 0.000 0.972 55 V HN 0.584 nan 8.190 nan 0.000 0.484 56 L N 2.950 124.221 121.223 0.081 0.000 2.354 56 L HA 1.003 5.342 4.340 -0.000 0.000 0.264 56 L C -0.512 176.407 176.870 0.081 0.000 1.008 56 L CA -0.148 54.753 54.840 0.103 0.000 0.819 56 L CB 2.404 44.545 42.059 0.137 0.000 1.339 56 L HN 0.555 nan 8.230 nan 0.000 0.420 57 T N 0.698 115.327 114.554 0.125 0.000 2.933 57 T HA 0.901 5.250 4.350 -0.000 0.000 0.305 57 T C -0.547 174.259 174.700 0.177 0.000 1.092 57 T CA 0.159 62.323 62.100 0.106 0.000 1.008 57 T CB 1.365 70.275 68.868 0.070 0.000 1.102 57 T HN 1.372 nan 8.240 nan 0.000 0.469 58 G N 2.734 111.632 108.800 0.162 0.000 2.554 58 G HA2 0.710 4.670 3.960 -0.000 0.000 0.306 58 G HA3 0.710 4.670 3.960 -0.000 0.000 0.306 58 G C -2.010 172.995 174.900 0.174 0.000 1.320 58 G CA -0.768 44.460 45.100 0.214 0.000 0.800 58 G HN 0.706 nan 8.290 nan 0.000 0.481 59 R N -1.260 119.358 120.500 0.196 0.000 2.774 59 R HA 0.644 4.984 4.340 -0.000 0.000 0.272 59 R C -1.603 174.845 176.300 0.246 0.000 1.000 59 R CA -0.690 55.511 56.100 0.167 0.000 0.906 59 R CB 1.724 32.070 30.300 0.077 0.000 1.227 59 R HN 0.920 nan 8.270 nan 0.000 0.468 60 Y N -2.259 118.068 120.300 0.044 0.000 2.625 60 Y HA 0.436 4.985 4.550 -0.001 0.000 0.338 60 Y C -0.988 174.934 175.900 0.036 0.000 1.123 60 Y CA -1.524 56.603 58.100 0.045 0.000 1.046 60 Y CB 1.082 39.557 38.460 0.024 0.000 1.299 60 Y HN 0.422 nan 8.280 nan 0.000 0.464 61 D N 1.390 121.779 120.400 -0.019 0.000 2.338 61 D HA 0.140 4.779 4.640 -0.000 0.000 0.255 61 D C 0.700 176.893 176.300 -0.178 0.000 1.237 61 D CA 0.464 54.402 54.000 -0.103 0.000 0.883 61 D CB 1.099 41.920 40.800 0.036 0.000 1.087 61 D HN 0.695 nan 8.370 nan 0.000 0.485 62 S N 2.348 117.820 115.700 -0.381 0.000 2.603 62 S HA 0.206 4.676 4.470 -0.000 0.000 0.220 62 S C 0.824 175.405 174.600 -0.032 0.000 0.967 62 S CA -0.056 57.987 58.200 -0.261 0.000 0.920 62 S CB 0.263 63.249 63.200 -0.358 0.000 0.773 62 S HN 0.473 nan 8.310 nan 0.000 0.529 63 A N 2.450 125.260 122.820 -0.015 0.000 3.370 63 A HA 0.561 4.881 4.320 -0.000 0.000 0.295 63 A C -2.487 175.120 177.584 0.039 0.000 1.030 63 A CA -1.226 50.824 52.037 0.021 0.000 0.883 63 A CB 0.378 19.379 19.000 0.001 0.000 1.191 63 A HN 0.381 nan 8.150 nan 0.000 0.507 64 P HA 0.482 nan 4.420 nan 0.000 0.274 64 P C 0.324 177.664 177.300 0.067 0.000 1.260 64 P CA 0.069 63.219 63.100 0.084 0.000 0.793 64 P CB 0.954 32.733 31.700 0.132 0.000 1.048 70 G N 0.024 108.857 108.800 0.054 0.000 2.580 70 G HA2 0.541 4.500 3.960 -0.000 0.000 0.278 70 G HA3 0.541 4.500 3.960 -0.000 0.000 0.278 70 G C -0.764 174.212 174.900 0.127 0.000 1.212 70 G CA -0.487 44.657 45.100 0.073 0.000 0.939 70 G HN 0.775 nan 8.290 nan 0.000 0.513 71 T N 0.772 115.447 114.554 0.200 0.000 2.756 71 T HA 0.558 4.907 4.350 -0.000 0.000 0.290 71 T C 0.557 175.392 174.700 0.225 0.000 0.985 71 T CA -0.052 62.194 62.100 0.244 0.000 0.955 71 T CB 1.179 70.260 68.868 0.355 0.000 0.930 71 T HN 0.815 nan 8.240 nan 0.000 0.451 72 A N 4.411 127.335 122.820 0.173 0.000 2.462 72 A HA 0.734 5.054 4.320 -0.000 0.000 0.243 72 A C 0.118 177.815 177.584 0.189 0.000 1.076 72 A CA -0.387 51.741 52.037 0.151 0.000 0.773 72 A CB -0.129 18.934 19.000 0.105 0.000 1.010 72 A HN 1.010 nan 8.150 nan 0.000 0.493 73 L N -0.608 120.726 121.223 0.185 0.000 2.838 73 L HA 0.962 5.302 4.340 -0.000 0.000 0.266 73 L C -0.413 176.581 176.870 0.207 0.000 1.040 73 L CA -0.490 54.488 54.840 0.229 0.000 0.906 73 L CB 1.565 43.786 42.059 0.271 0.000 1.501 73 L HN 1.213 nan 8.230 nan 0.000 0.407 74 G N -0.214 108.737 108.800 0.252 0.000 2.673 74 G HA2 0.659 4.618 3.960 -0.000 0.000 0.292 74 G HA3 0.659 4.618 3.960 -0.000 0.000 0.292 74 G C -2.516 172.583 174.900 0.331 0.000 1.450 74 G CA -0.172 45.036 45.100 0.180 0.000 0.837 74 G HN 1.377 nan 8.290 nan 0.000 0.505 75 W N -0.364 120.981 121.300 0.075 0.000 3.146 75 W HA 0.789 5.450 4.660 0.001 0.000 0.319 75 W C -1.092 175.507 176.519 0.134 0.000 1.258 75 W CA -1.162 56.214 57.345 0.053 0.000 1.189 75 W CB 0.984 30.430 29.460 -0.024 0.000 1.412 75 W HN 0.617 nan 8.180 nan 0.000 0.567 76 T N 1.695 116.394 114.554 0.241 0.000 2.907 76 T HA 0.705 5.054 4.350 -0.000 0.000 0.292 76 T C -1.454 173.316 174.700 0.117 0.000 1.043 76 T CA -0.715 61.444 62.100 0.097 0.000 1.003 76 T CB 1.972 70.851 68.868 0.019 0.000 1.084 76 T HN 0.471 nan 8.240 nan 0.000 0.483 77 V N 1.544 121.408 119.914 -0.084 0.000 2.623 77 V HA 0.726 4.846 4.120 -0.000 0.000 0.304 77 V C -0.446 175.269 176.094 -0.630 0.000 1.054 77 V CA -0.972 61.099 62.300 -0.382 0.000 0.882 77 V CB 1.693 33.066 31.823 -0.749 0.000 1.002 77 V HN 1.117 nan 8.190 nan 0.000 0.424 78 A N 3.847 126.413 122.820 -0.424 0.000 2.260 78 A HA 0.595 4.915 4.320 -0.000 0.000 0.314 78 A C -0.523 176.873 177.584 -0.314 0.000 1.257 78 A CA -0.486 51.361 52.037 -0.315 0.000 0.871 78 A CB 0.264 19.207 19.000 -0.095 0.000 1.166 78 A HN 0.945 nan 8.150 nan 0.000 0.522 79 W N 2.773 124.025 121.300 -0.080 0.000 1.317 79 W HA 0.267 4.926 4.660 -0.002 0.000 0.492 79 W C 0.814 177.402 176.519 0.116 0.000 0.581 79 W CA 0.145 57.375 57.345 -0.192 0.000 2.503 79 W CB -0.011 29.272 29.460 -0.294 0.000 1.157 79 W HN 0.577 nan 8.180 nan 0.000 0.299 80 K N 2.610 123.258 120.400 0.413 0.000 2.482 80 K HA 0.237 4.557 4.320 -0.000 0.000 0.251 80 K C -0.525 176.253 176.600 0.297 0.000 0.936 80 K CA -0.555 55.924 56.287 0.321 0.000 0.791 80 K CB 1.052 33.640 32.500 0.146 0.000 1.213 80 K HN 0.171 nan 8.250 nan 0.000 0.428 81 N N 1.383 120.170 118.700 0.144 0.000 3.387 81 N HA 0.213 4.953 4.740 -0.000 0.000 0.322 81 N C -0.192 175.248 175.510 -0.116 0.000 1.588 81 N CA -0.678 52.342 53.050 -0.049 0.000 0.778 81 N CB 0.009 38.336 38.487 -0.267 0.000 1.883 81 N HN 0.370 nan 8.380 nan 0.000 0.628 82 N N -1.186 117.337 118.700 -0.295 0.000 2.515 82 N HA 0.040 4.779 4.740 -0.000 0.000 0.185 82 N C 0.063 175.177 175.510 -0.660 0.000 1.109 82 N CA 0.786 53.529 53.050 -0.511 0.000 0.903 82 N CB -0.192 37.915 38.487 -0.634 0.000 0.969 82 N HN 0.496 nan 8.380 nan 0.000 0.450 83 Y N -0.312 119.969 120.300 -0.031 0.000 2.581 83 Y HA 0.354 4.904 4.550 -0.001 0.000 0.271 83 Y C 0.736 176.645 175.900 0.015 0.000 1.100 83 Y CA -0.135 57.958 58.100 -0.012 0.000 1.281 83 Y CB 0.669 39.113 38.460 -0.025 0.000 1.237 83 Y HN -0.216 nan 8.280 nan 0.000 0.514 84 R N 0.087 120.685 120.500 0.163 0.000 2.764 84 R HA 0.415 4.754 4.340 -0.000 0.000 0.270 84 R C -1.690 174.686 176.300 0.127 0.000 1.014 84 R CA -1.001 55.184 56.100 0.142 0.000 0.904 84 R CB 1.701 32.124 30.300 0.206 0.000 1.236 84 R HN -0.135 nan 8.270 nan 0.000 0.466 85 N N -0.012 118.705 118.700 0.028 0.000 2.519 85 N HA 0.315 5.055 4.740 -0.000 0.000 0.291 85 N C -0.982 174.375 175.510 -0.255 0.000 1.107 85 N CA -0.241 52.752 53.050 -0.095 0.000 0.904 85 N CB 2.180 40.547 38.487 -0.200 0.000 1.500 85 N HN 0.736 nan 8.380 nan 0.000 0.510 86 A N 2.149 124.899 122.820 -0.117 0.000 2.308 86 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 86 A C -0.038 177.515 177.584 -0.052 0.000 1.216 86 A CA 0.100 52.079 52.037 -0.097 0.000 0.864 86 A CB -0.451 18.529 19.000 -0.033 0.000 0.902 86 A HN 0.798 nan 8.150 nan 0.000 0.499 87 H N 0.477 119.605 119.070 0.097 0.000 2.677 87 H HA -0.149 4.407 4.556 -0.000 0.000 0.321 87 H C 0.122 175.489 175.328 0.065 0.000 1.171 87 H CA 0.902 56.990 56.048 0.067 0.000 1.139 87 H CB -2.157 27.628 29.762 0.039 0.000 1.515 87 H HN 0.842 nan 8.280 nan 0.000 0.423 88 S N -1.710 114.099 115.700 0.181 0.000 2.615 88 S HA 0.925 5.395 4.470 -0.000 0.000 0.269 88 S C -0.763 173.959 174.600 0.203 0.000 1.161 88 S CA -0.434 57.870 58.200 0.173 0.000 0.817 88 S CB 3.166 66.461 63.200 0.157 0.000 1.131 88 S HN 0.986 nan 8.310 nan 0.000 0.467 89 A N 0.694 123.586 122.820 0.120 0.000 2.520 89 A HA 0.834 5.154 4.320 -0.000 0.000 0.298 89 A C -0.626 176.912 177.584 -0.076 0.000 1.051 89 A CA -0.723 51.281 52.037 -0.056 0.000 0.690 89 A CB 1.633 20.573 19.000 -0.101 0.000 1.281 89 A HN 0.880 nan 8.150 nan 0.000 0.402 90 T N 1.832 116.241 114.554 -0.241 0.000 2.856 90 T HA 0.738 5.088 4.350 -0.000 0.000 0.283 90 T C -0.141 174.245 174.700 -0.524 0.000 1.008 90 T CA -0.100 61.736 62.100 -0.439 0.000 0.997 90 T CB 1.493 69.879 68.868 -0.804 0.000 0.992 90 T HN 1.095 nan 8.240 nan 0.000 0.454 91 T N 0.123 114.371 114.554 -0.509 0.000 2.841 91 T HA 0.571 4.920 4.350 -0.000 0.000 0.285 91 T C -1.083 173.347 174.700 -0.450 0.000 0.991 91 T CA -0.844 61.046 62.100 -0.350 0.000 0.966 91 T CB 0.938 69.703 68.868 -0.171 0.000 0.962 91 T HN 0.563 nan 8.240 nan 0.000 0.438 92 W N 2.141 123.062 121.300 -0.633 0.000 2.429 92 W HA 0.586 5.247 4.660 0.001 0.000 0.314 92 W C 0.091 176.293 176.519 -0.529 0.000 1.062 92 W CA -0.880 56.049 57.345 -0.694 0.000 1.211 92 W CB 2.156 30.704 29.460 -1.520 0.000 1.305 92 W HN 0.704 nan 8.180 nan 0.000 0.476 93 S N 2.070 117.733 115.700 -0.062 0.000 2.561 93 S HA 0.870 5.340 4.470 -0.000 0.000 0.303 93 S C -0.132 174.498 174.600 0.049 0.000 1.110 93 S CA -0.068 58.125 58.200 -0.011 0.000 1.034 93 S CB 1.321 64.515 63.200 -0.011 0.000 1.010 93 S HN 0.742 nan 8.310 nan 0.000 0.482 94 G N 2.737 111.589 108.800 0.087 0.000 2.500 94 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 94 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 94 G C -2.111 172.874 174.900 0.141 0.000 1.242 94 G CA -0.695 44.478 45.100 0.122 0.000 0.859 94 G HN 0.854 nan 8.290 nan 0.000 0.481 95 Q N -1.212 118.681 119.800 0.155 0.000 2.379 95 Q HA 0.613 4.952 4.340 -0.000 0.000 0.278 95 Q C -1.932 174.185 176.000 0.195 0.000 1.068 95 Q CA -1.050 54.853 55.803 0.167 0.000 0.816 95 Q CB 2.754 31.568 28.738 0.126 0.000 1.387 95 Q HN 0.688 nan 8.270 nan 0.000 0.413 96 Y N 1.696 122.047 120.300 0.086 0.000 2.313 96 Y HA 0.529 5.079 4.550 -0.001 0.000 0.332 96 Y C -1.440 174.527 175.900 0.112 0.000 1.071 96 Y CA -0.555 57.593 58.100 0.079 0.000 1.169 96 Y CB 1.312 39.806 38.460 0.057 0.000 1.192 96 Y HN 0.498 nan 8.280 nan 0.000 0.487 97 V N 7.493 127.128 119.914 -0.465 0.000 2.407 97 V HA 0.530 4.649 4.120 -0.000 0.000 0.291 97 V C 0.590 176.290 176.094 -0.656 0.000 1.018 97 V CA -0.401 61.652 62.300 -0.412 0.000 0.842 97 V CB 0.928 32.679 31.823 -0.119 0.000 0.996 97 V HN 1.073 nan 8.190 nan 0.000 0.426 98 G N 2.557 110.966 108.800 -0.651 0.000 2.535 98 G HA2 0.759 4.718 3.960 -0.000 0.000 0.282 98 G HA3 0.759 4.718 3.960 -0.000 0.000 0.282 98 G C 0.316 175.152 174.900 -0.107 0.000 1.350 98 G CA 0.273 45.160 45.100 -0.354 0.000 1.039 98 G HN 1.533 nan 8.290 nan 0.000 0.509 99 G N -2.233 106.559 108.800 -0.013 0.000 2.318 99 G HA2 0.413 4.373 3.960 -0.000 0.000 0.367 99 G HA3 0.413 4.373 3.960 -0.000 0.000 0.367 99 G C 1.009 175.921 174.900 0.020 0.000 1.260 99 G CA 0.667 45.771 45.100 0.007 0.000 1.055 99 G HN 1.637 nan 8.290 nan 0.000 0.484 100 A N -0.746 122.083 122.820 0.015 0.000 1.859 100 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 100 A C 1.237 178.829 177.584 0.014 0.000 1.198 100 A CA 2.751 54.796 52.037 0.013 0.000 0.629 100 A CB -0.323 18.683 19.000 0.012 0.000 0.830 100 A HN 0.828 nan 8.150 nan 0.000 0.446 101 E N -0.123 120.091 120.200 0.023 0.000 2.101 101 E HA 0.607 4.957 4.350 -0.000 0.000 0.260 101 E C -0.458 176.180 176.600 0.064 0.000 0.897 101 E CA -0.177 56.244 56.400 0.036 0.000 0.744 101 E CB 0.797 30.523 29.700 0.044 0.000 1.140 101 E HN 0.462 nan 8.360 nan 0.000 0.419 102 A N 4.509 127.379 122.820 0.082 0.000 2.445 102 A HA 0.603 4.923 4.320 -0.000 0.000 0.242 102 A C 0.074 177.875 177.584 0.362 0.000 1.075 102 A CA 0.026 52.173 52.037 0.184 0.000 0.777 102 A CB 0.474 19.652 19.000 0.297 0.000 1.013 102 A HN 0.631 nan 8.150 nan 0.000 0.493 103 R N 0.066 120.805 120.500 0.398 0.000 2.680 103 R HA 0.541 4.881 4.340 -0.000 0.000 0.269 103 R C -1.683 174.817 176.300 0.333 0.000 1.026 103 R CA -0.558 55.823 56.100 0.468 0.000 0.889 103 R CB 1.966 32.432 30.300 0.276 0.000 1.241 103 R HN 0.674 nan 8.270 nan 0.000 0.463 104 I N 2.436 123.193 120.570 0.312 0.000 2.410 104 I HA 0.320 4.489 4.170 -0.000 0.000 0.286 104 I C -0.811 175.505 176.117 0.332 0.000 1.009 104 I CA -0.909 60.509 61.300 0.196 0.000 1.111 104 I CB 1.681 39.626 38.000 -0.093 0.000 1.262 104 I HN 0.344 nan 8.210 nan 0.000 0.443 105 N N 4.954 123.807 118.700 0.255 0.000 2.426 105 N HA 0.511 5.251 4.740 -0.000 0.000 0.275 105 N C -0.296 175.369 175.510 0.258 0.000 1.019 105 N CA -0.216 52.982 53.050 0.247 0.000 0.941 105 N CB 2.044 40.628 38.487 0.161 0.000 1.123 105 N HN 0.670 nan 8.380 nan 0.000 0.486 106 T N -1.183 113.562 114.554 0.319 0.000 2.841 106 T HA 0.523 4.872 4.350 -0.000 0.000 0.296 106 T C -0.905 173.948 174.700 0.255 0.000 1.166 106 T CA -0.898 61.380 62.100 0.297 0.000 1.007 106 T CB 2.041 71.179 68.868 0.449 0.000 1.253 106 T HN 0.289 nan 8.240 nan 0.000 0.511 107 Q N 0.747 120.641 119.800 0.156 0.000 2.375 107 Q HA 0.519 4.859 4.340 -0.000 0.000 0.271 107 Q C -1.214 174.782 176.000 -0.008 0.000 1.074 107 Q CA -0.930 54.877 55.803 0.007 0.000 0.808 107 Q CB 2.703 31.409 28.738 -0.054 0.000 1.327 107 Q HN 0.858 nan 8.270 nan 0.000 0.441 108 W N 1.935 123.136 121.300 -0.165 0.000 2.975 108 W HA 0.756 5.415 4.660 -0.001 0.000 0.342 108 W C -1.922 174.409 176.519 -0.312 0.000 1.168 108 W CA -1.080 56.024 57.345 -0.401 0.000 1.141 108 W CB 0.820 29.802 29.460 -0.796 0.000 1.445 108 W HN 0.419 nan 8.180 nan 0.000 0.560 109 L N 3.195 124.447 121.223 0.047 0.000 2.381 109 L HA 0.446 4.786 4.340 -0.000 0.000 0.274 109 L C -0.969 175.935 176.870 0.056 0.000 0.988 109 L CA -1.003 53.860 54.840 0.038 0.000 0.824 109 L CB 1.931 43.956 42.059 -0.056 0.000 1.263 109 L HN 0.310 nan 8.230 nan 0.000 0.410 110 L N 3.044 124.359 121.223 0.153 0.000 2.316 110 L HA 0.599 4.939 4.340 -0.000 0.000 0.280 110 L C -0.494 176.389 176.870 0.021 0.000 1.006 110 L CA 0.359 55.221 54.840 0.037 0.000 0.836 110 L CB 1.743 43.813 42.059 0.019 0.000 1.221 110 L HN 0.459 nan 8.230 nan 0.000 0.418 111 T N 3.171 117.724 114.554 -0.001 0.000 2.797 111 T HA 0.558 4.908 4.350 -0.000 0.000 0.279 111 T C -0.231 174.475 174.700 0.010 0.000 0.991 111 T CA -0.403 61.693 62.100 -0.006 0.000 0.979 111 T CB 1.294 70.153 68.868 -0.015 0.000 0.943 111 T HN 0.642 nan 8.240 nan 0.000 0.444 112 S N 1.408 117.106 115.700 -0.004 0.000 2.565 112 S HA 0.640 5.110 4.470 -0.000 0.000 0.290 112 S C 0.694 175.298 174.600 0.007 0.000 1.150 112 S CA -0.855 57.352 58.200 0.012 0.000 1.058 112 S CB 1.352 64.543 63.200 -0.014 0.000 1.032 112 S HN 0.901 nan 8.310 nan 0.000 0.510 113 G N 1.892 110.713 108.800 0.034 0.000 2.378 113 G HA2 0.464 4.423 3.960 -0.000 0.000 0.255 113 G HA3 0.464 4.423 3.960 -0.000 0.000 0.255 113 G C 0.085 174.976 174.900 -0.016 0.000 1.270 113 G CA -0.177 44.929 45.100 0.010 0.000 0.876 113 G HN 0.711 nan 8.290 nan 0.000 0.521 114 T N -1.110 113.427 114.554 -0.028 0.000 2.838 114 T HA 0.741 5.091 4.350 -0.000 0.000 0.292 114 T C 0.454 175.137 174.700 -0.028 0.000 1.113 114 T CA -0.125 61.952 62.100 -0.037 0.000 1.008 114 T CB 1.463 70.296 68.868 -0.059 0.000 1.259 114 T HN 0.823 nan 8.240 nan 0.000 0.520 115 T N -0.523 114.018 114.554 -0.022 0.000 2.816 115 T HA 0.356 4.705 4.350 -0.000 0.000 0.282 115 T C 1.125 175.829 174.700 0.007 0.000 0.993 115 T CA -0.573 61.523 62.100 -0.007 0.000 0.994 115 T CB 0.533 69.400 68.868 -0.001 0.000 1.025 115 T HN 0.632 nan 8.240 nan 0.000 0.529 116 E N 0.870 121.081 120.200 0.018 0.000 2.058 116 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 116 E C 2.479 179.118 176.600 0.065 0.000 0.997 116 E CA 1.672 58.092 56.400 0.034 0.000 0.801 116 E CB -1.133 28.585 29.700 0.030 0.000 0.746 116 E HN 0.841 nan 8.360 nan 0.000 0.450 117 A N 1.704 124.565 122.820 0.069 0.000 1.972 117 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 117 A C 1.687 179.380 177.584 0.182 0.000 1.169 117 A CA 1.421 53.525 52.037 0.112 0.000 0.635 117 A CB -0.250 18.801 19.000 0.084 0.000 0.810 117 A HN 0.109 nan 8.150 nan 0.000 0.446 118 N N -0.474 118.278 118.700 0.087 0.000 2.230 118 N HA 0.248 4.988 4.740 -0.000 0.000 0.202 118 N C 1.353 176.777 175.510 -0.142 0.000 1.119 118 N CA 0.743 53.776 53.050 -0.028 0.000 0.851 118 N CB 0.056 38.495 38.487 -0.080 0.000 0.990 118 N HN 0.424 nan 8.380 nan 0.000 0.497 119 A N 1.221 124.039 122.820 -0.005 0.000 2.024 119 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 119 A C 1.898 179.476 177.584 -0.011 0.000 1.164 119 A CA 0.913 52.944 52.037 -0.011 0.000 0.643 119 A CB -0.932 18.095 19.000 0.045 0.000 0.806 119 A HN 0.653 nan 8.150 nan 0.000 0.451 120 W N 1.146 122.443 121.300 -0.005 0.000 2.421 120 W HA -0.085 4.573 4.660 -0.003 0.000 0.270 120 W C 0.934 177.449 176.519 -0.007 0.000 1.233 120 W CA 1.249 58.590 57.345 -0.007 0.000 1.226 120 W CB -0.379 29.077 29.460 -0.007 0.000 1.121 120 W HN 0.488 nan 8.180 nan 0.000 0.579 121 K N 1.557 121.404 120.400 -0.922 0.000 2.593 121 K HA 0.215 4.534 4.320 -0.000 0.000 0.208 121 K C 1.227 177.575 176.600 -0.420 0.000 1.051 121 K CA 0.608 56.376 56.287 -0.864 0.000 1.111 121 K CB -0.084 31.586 32.500 -1.385 0.000 0.849 121 K HN -0.010 nan 8.250 nan 0.000 0.479 122 S N -0.224 115.323 115.700 -0.256 0.000 2.470 122 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 122 S C 0.528 175.071 174.600 -0.094 0.000 1.006 122 S CA 0.140 58.253 58.200 -0.146 0.000 0.934 122 S CB -0.158 62.987 63.200 -0.091 0.000 0.778 122 S HN 0.246 nan 8.310 nan 0.000 0.517 123 T N 2.403 116.907 114.554 -0.084 0.000 2.792 123 T HA 0.626 4.976 4.350 -0.000 0.000 0.280 123 T C -0.651 174.025 174.700 -0.040 0.000 0.990 123 T CA -0.624 61.449 62.100 -0.045 0.000 0.960 123 T CB 1.654 70.502 68.868 -0.034 0.000 0.939 123 T HN 0.173 nan 8.240 nan 0.000 0.439 124 L N 2.658 123.882 121.223 0.002 0.000 2.344 124 L HA 0.824 5.164 4.340 -0.000 0.000 0.272 124 L C -0.268 176.567 176.870 -0.059 0.000 1.035 124 L CA -1.045 53.803 54.840 0.014 0.000 0.807 124 L CB 1.713 43.855 42.059 0.139 0.000 1.237 124 L HN 0.354 nan 8.230 nan 0.000 0.442 125 V N 1.219 120.976 119.914 -0.262 0.000 2.789 125 V HA 0.976 5.096 4.120 -0.000 0.000 0.311 125 V C -0.276 175.213 176.094 -1.009 0.000 1.073 125 V CA 0.126 62.097 62.300 -0.548 0.000 0.921 125 V CB 1.825 33.464 31.823 -0.307 0.000 1.009 125 V HN 0.855 nan 8.190 nan 0.000 0.426 126 G N 3.843 111.611 108.800 -1.720 0.000 2.682 126 G HA2 0.714 4.674 3.960 -0.000 0.000 0.303 126 G HA3 0.714 4.674 3.960 -0.000 0.000 0.303 126 G C -1.634 172.545 174.900 -1.203 0.000 1.341 126 G CA -0.226 43.896 45.100 -1.630 0.000 0.784 126 G HN 1.545 nan 8.290 nan 0.000 0.497 127 H N -1.528 117.191 119.070 -0.585 0.000 2.865 127 H HA 0.787 5.343 4.556 -0.001 0.000 0.362 127 H C -1.950 173.510 175.328 0.220 0.000 1.114 127 H CA -0.965 55.008 56.048 -0.126 0.000 1.208 127 H CB 2.605 32.318 29.762 -0.082 0.000 1.727 127 H HN 0.314 nan 8.280 nan 0.000 0.534 128 D N 1.711 122.365 120.400 0.424 0.000 2.732 128 D HA 0.406 5.046 4.640 -0.000 0.000 0.229 128 D C -0.703 175.741 176.300 0.241 0.000 1.152 128 D CA -0.512 53.666 54.000 0.297 0.000 0.854 128 D CB 2.528 43.523 40.800 0.326 0.000 1.590 128 D HN 0.655 nan 8.370 nan 0.000 0.468 129 T N 1.268 115.861 114.554 0.065 0.000 2.824 129 T HA 0.543 4.892 4.350 -0.000 0.000 0.282 129 T C -0.576 174.141 174.700 0.029 0.000 0.993 129 T CA -0.481 61.715 62.100 0.160 0.000 0.967 129 T CB 0.456 69.425 68.868 0.168 0.000 0.960 129 T HN 0.058 nan 8.240 nan 0.000 0.441 130 F N 1.456 121.572 119.950 0.277 0.000 2.443 130 F HA 0.540 5.067 4.527 -0.001 0.000 0.335 130 F C 0.932 177.040 175.800 0.513 0.000 1.104 130 F CA -0.775 57.443 58.000 0.363 0.000 1.013 130 F CB 1.796 40.973 39.000 0.295 0.000 1.136 130 F HN 0.343 nan 8.300 nan 0.000 0.470 131 T N 2.726 117.674 114.554 0.656 0.000 2.797 131 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 131 T C -0.452 174.475 174.700 0.378 0.000 0.991 131 T CA -0.913 61.478 62.100 0.485 0.000 0.979 131 T CB 1.341 70.371 68.868 0.270 0.000 0.943 131 T HN 0.427 nan 8.240 nan 0.000 0.444 132 K N 2.734 123.107 120.400 -0.045 0.000 2.249 132 K HA 0.492 4.812 4.320 -0.000 0.000 0.280 132 K C -0.128 176.289 176.600 -0.305 0.000 1.033 132 K CA -0.466 55.395 56.287 -0.709 0.000 0.946 132 K CB 0.531 32.316 32.500 -1.191 0.000 1.005 132 K HN 0.313 nan 8.250 nan 0.000 0.469 133 V N 0.000 119.751 119.914 -0.272 0.000 2.409 133 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 133 V CA 0.000 62.237 62.300 -0.104 0.000 1.235 133 V CB 0.000 31.834 31.823 0.018 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556