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 3gtz_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLSIVRIDAE DRWSDVVIYN NTLWYTGVPE NLDADAFEQT ANTLAQIDAV DATA SEQUENCE LEKQGSSKSR ILDATIFLSD KADFAAMNKA WDAWVVAGHA PVRCTVQAGL DATA SEQUENCE MNPKYKVEIK IVAAV 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.510 174.600 -0.150 0.000 1.055 0 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 0 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 1 L N 2.286 123.436 121.223 -0.121 0.000 2.713 1 L HA 0.428 4.768 4.340 -0.000 0.000 0.245 1 L C 1.380 178.356 176.870 0.175 0.000 1.169 1 L CA 1.363 56.153 54.840 -0.084 0.000 0.962 1 L CB -0.983 41.078 42.059 0.004 0.000 1.161 1 L HN 0.935 nan 8.230 nan 0.000 0.427 2 S N -0.466 115.320 115.700 0.144 0.000 2.608 2 S HA 0.717 5.187 4.470 -0.000 0.000 0.291 2 S C 0.032 174.790 174.600 0.263 0.000 1.146 2 S CA -0.578 57.730 58.200 0.180 0.000 1.043 2 S CB 0.803 64.062 63.200 0.098 0.000 1.037 2 S HN 0.076 nan 8.310 nan 0.000 0.520 3 I N 2.764 123.461 120.570 0.212 0.000 2.336 3 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 3 I C -0.783 175.409 176.117 0.126 0.000 0.991 3 I CA -0.896 60.517 61.300 0.188 0.000 1.227 3 I CB 1.546 39.578 38.000 0.054 0.000 1.366 3 I HN 0.255 nan 8.210 nan 0.000 0.466 4 V N 7.210 127.209 119.914 0.141 0.000 2.459 4 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 4 V C -0.030 176.128 176.094 0.107 0.000 1.029 4 V CA -0.714 61.649 62.300 0.105 0.000 0.874 4 V CB 1.823 33.706 31.823 0.100 0.000 0.985 4 V HN 0.675 nan 8.190 nan 0.000 0.438 5 R N 4.887 125.435 120.500 0.081 0.000 2.439 5 R HA 0.606 4.945 4.340 -0.000 0.000 0.310 5 R C -1.371 174.976 176.300 0.078 0.000 0.955 5 R CA -0.775 55.375 56.100 0.083 0.000 0.853 5 R CB 2.005 32.338 30.300 0.056 0.000 1.171 5 R HN 0.460 nan 8.270 nan 0.000 0.449 6 I N 1.606 122.235 120.570 0.099 0.000 2.353 6 I HA 0.147 4.317 4.170 -0.000 0.000 0.293 6 I C 0.846 177.025 176.117 0.104 0.000 0.992 6 I CA 0.156 61.510 61.300 0.089 0.000 1.268 6 I CB 0.649 38.701 38.000 0.087 0.000 1.387 6 I HN 0.953 nan 8.210 nan 0.000 0.478 7 D N 3.629 124.077 120.400 0.079 0.000 2.737 7 D HA -0.006 4.634 4.640 -0.000 0.000 0.238 7 D C 0.481 176.814 176.300 0.056 0.000 1.157 7 D CA 0.753 54.799 54.000 0.077 0.000 0.694 7 D CB -1.347 39.530 40.800 0.128 0.000 1.021 7 D HN 0.990 nan 8.370 nan 0.000 0.420 8 A N 0.993 123.823 122.820 0.015 0.000 2.410 8 A HA 0.548 4.868 4.320 -0.000 0.000 0.292 8 A C 0.599 178.118 177.584 -0.108 0.000 1.232 8 A CA 0.007 52.030 52.037 -0.024 0.000 0.893 8 A CB 0.502 19.495 19.000 -0.012 0.000 1.131 8 A HN 0.575 nan 8.150 nan 0.000 0.530 9 E N 1.572 121.633 120.200 -0.231 0.000 2.285 9 E HA 0.157 4.507 4.350 -0.000 0.000 0.254 9 E C -0.121 176.256 176.600 -0.372 0.000 1.011 9 E CA -0.806 55.355 56.400 -0.399 0.000 0.873 9 E CB 0.580 29.779 29.700 -0.834 0.000 1.229 9 E HN 0.587 nan 8.360 nan 0.000 0.422 10 D N 0.438 120.602 120.400 -0.394 0.000 2.133 10 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 10 D C 1.417 177.579 176.300 -0.229 0.000 0.997 10 D CA 1.538 55.378 54.000 -0.267 0.000 0.840 10 D CB 0.162 40.825 40.800 -0.228 0.000 0.947 10 D HN 0.257 nan 8.370 nan 0.000 0.452 11 R N -1.977 118.323 120.500 -0.335 0.000 2.469 11 R HA 0.194 4.534 4.340 -0.000 0.000 0.250 11 R C -0.306 176.079 176.300 0.142 0.000 0.909 11 R CA -0.199 55.864 56.100 -0.061 0.000 1.050 11 R CB 0.861 31.214 30.300 0.087 0.000 1.256 11 R HN 0.188 nan 8.270 nan 0.000 0.550 12 W N -1.636 119.664 121.300 -0.001 0.000 3.137 12 W HA 0.670 5.330 4.660 0.001 0.000 0.324 12 W C -1.371 175.156 176.519 0.014 0.000 1.253 12 W CA -0.978 56.368 57.345 0.002 0.000 1.183 12 W CB 0.657 30.119 29.460 0.004 0.000 1.424 12 W HN -0.388 nan 8.180 nan 0.000 0.566 13 S N 0.816 116.696 115.700 0.299 0.000 2.537 13 S HA 0.157 4.627 4.470 -0.000 0.000 0.301 13 S C -0.070 174.744 174.600 0.357 0.000 1.092 13 S CA -0.337 58.003 58.200 0.234 0.000 1.048 13 S CB 1.911 65.193 63.200 0.136 0.000 1.053 13 S HN 0.627 nan 8.310 nan 0.000 0.501 14 D N 1.028 121.628 120.400 0.333 0.000 2.183 14 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 14 D C -0.045 176.486 176.300 0.385 0.000 0.962 14 D CA 0.879 55.092 54.000 0.355 0.000 0.849 14 D CB 0.359 41.360 40.800 0.334 0.000 0.978 14 D HN 0.293 nan 8.370 nan 0.000 0.488 15 V N 0.568 120.662 119.914 0.299 0.000 2.760 15 V HA 0.490 4.610 4.120 -0.000 0.000 0.309 15 V C -0.570 175.666 176.094 0.237 0.000 1.077 15 V CA -1.023 61.455 62.300 0.298 0.000 0.910 15 V CB 2.243 34.182 31.823 0.194 0.000 1.008 15 V HN -0.210 nan 8.190 nan 0.000 0.424 16 V N 5.040 125.127 119.914 0.287 0.000 2.604 16 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 16 V C -0.621 175.702 176.094 0.383 0.000 1.043 16 V CA -0.452 62.007 62.300 0.265 0.000 0.888 16 V CB 2.076 34.007 31.823 0.179 0.000 0.995 16 V HN 0.748 nan 8.190 nan 0.000 0.429 17 I N 4.776 125.539 120.570 0.322 0.000 2.499 17 I HA 0.574 4.744 4.170 -0.000 0.000 0.288 17 I C -1.424 174.936 176.117 0.405 0.000 1.048 17 I CA -0.584 60.919 61.300 0.338 0.000 1.062 17 I CB 1.841 39.959 38.000 0.196 0.000 1.238 17 I HN 0.679 nan 8.210 nan 0.000 0.426 18 Y N 6.190 126.691 120.300 0.335 0.000 2.521 18 Y HA 0.302 4.852 4.550 -0.000 0.000 0.332 18 Y C 0.185 176.240 175.900 0.257 0.000 1.121 18 Y CA -1.088 57.173 58.100 0.269 0.000 1.037 18 Y CB 1.318 39.929 38.460 0.253 0.000 1.330 18 Y HN 0.661 nan 8.280 nan 0.000 0.452 19 N N 3.840 122.268 118.700 -0.453 0.000 2.714 19 N HA -0.301 4.439 4.740 -0.000 0.000 0.252 19 N C -0.596 174.848 175.510 -0.110 0.000 1.014 19 N CA 1.768 54.584 53.050 -0.390 0.000 0.735 19 N CB -1.452 36.752 38.487 -0.470 0.000 0.924 19 N HN 0.885 nan 8.380 nan 0.000 0.540 20 N N -2.640 116.024 118.700 -0.060 0.000 2.714 20 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 20 N C -1.151 174.329 175.510 -0.049 0.000 1.117 20 N CA 1.504 54.531 53.050 -0.037 0.000 0.719 20 N CB -1.119 37.340 38.487 -0.047 0.000 1.081 20 N HN 0.536 nan 8.380 nan 0.000 0.557 21 T N 0.287 114.820 114.554 -0.035 0.000 2.909 21 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 21 T C -0.751 173.861 174.700 -0.147 0.000 1.073 21 T CA -0.671 61.305 62.100 -0.206 0.000 0.999 21 T CB 2.602 71.233 68.868 -0.395 0.000 1.098 21 T HN 0.231 nan 8.240 nan 0.000 0.477 22 L N 1.956 123.011 121.223 -0.281 0.000 2.410 22 L HA 0.716 5.056 4.340 -0.000 0.000 0.270 22 L C -1.676 175.150 176.870 -0.074 0.000 0.983 22 L CA -0.550 54.293 54.840 0.004 0.000 0.822 22 L CB 1.487 43.559 42.059 0.022 0.000 1.285 22 L HN 0.641 nan 8.230 nan 0.000 0.409 23 W N 4.584 125.971 121.300 0.146 0.000 2.736 23 W HA 0.475 5.135 4.660 -0.000 0.000 0.335 23 W C -1.333 175.328 176.519 0.238 0.000 1.059 23 W CA -0.666 56.777 57.345 0.162 0.000 1.226 23 W CB 2.080 31.617 29.460 0.127 0.000 1.416 23 W HN 0.472 nan 8.180 nan 0.000 0.505 24 Y N 0.564 121.029 120.300 0.276 0.000 2.620 24 Y HA 0.361 4.911 4.550 -0.000 0.000 0.331 24 Y C -1.276 174.702 175.900 0.131 0.000 1.173 24 Y CA -0.520 57.683 58.100 0.171 0.000 1.076 24 Y CB 1.667 40.199 38.460 0.119 0.000 1.336 24 Y HN 0.169 nan 8.280 nan 0.000 0.459 25 T N 3.953 118.066 114.554 -0.735 0.000 2.840 25 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 25 T C -0.374 173.721 174.700 -1.008 0.000 0.991 25 T CA -0.273 61.470 62.100 -0.594 0.000 0.964 25 T CB 1.058 69.754 68.868 -0.286 0.000 0.954 25 T HN 0.943 nan 8.240 nan 0.000 0.438 26 G N 1.935 110.370 108.800 -0.608 0.000 2.348 26 G HA2 0.619 4.578 3.960 -0.000 0.000 0.312 26 G HA3 0.619 4.578 3.960 -0.000 0.000 0.312 26 G C -0.253 174.470 174.900 -0.294 0.000 1.126 26 G CA -0.559 44.321 45.100 -0.367 0.000 0.865 26 G HN 0.803 nan 8.290 nan 0.000 0.474 27 V N 0.404 120.136 119.914 -0.304 0.000 2.914 27 V HA 0.826 4.945 4.120 -0.000 0.000 0.314 27 V C -2.700 173.173 176.094 -0.368 0.000 1.084 27 V CA -2.787 59.241 62.300 -0.452 0.000 0.963 27 V CB 2.193 33.674 31.823 -0.570 0.000 1.025 27 V HN 0.534 nan 8.190 nan 0.000 0.432 28 P HA 0.338 nan 4.420 nan 0.000 0.272 28 P C 0.130 177.374 177.300 -0.092 0.000 1.223 28 P CA 0.075 63.043 63.100 -0.221 0.000 0.784 28 P CB 0.917 32.517 31.700 -0.166 0.000 0.923 29 E N 0.301 120.481 120.200 -0.034 0.000 2.099 29 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 29 E C 0.445 177.066 176.600 0.035 0.000 0.962 29 E CA 0.393 56.799 56.400 0.010 0.000 0.826 29 E CB 0.017 29.721 29.700 0.007 0.000 0.788 29 E HN 0.339 nan 8.360 nan 0.000 0.461 30 N N 1.218 119.933 118.700 0.025 0.000 2.437 30 N HA 0.069 4.809 4.740 -0.000 0.000 0.243 30 N C 0.421 175.961 175.510 0.051 0.000 1.041 30 N CA 0.114 53.185 53.050 0.034 0.000 0.940 30 N CB 0.733 39.234 38.487 0.023 0.000 1.133 30 N HN 0.078 nan 8.380 nan 0.000 0.506 31 L N 1.511 122.771 121.223 0.062 0.000 2.217 31 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 31 L C 0.787 177.685 176.870 0.047 0.000 1.107 31 L CA 0.770 55.655 54.840 0.075 0.000 0.783 31 L CB 0.032 42.122 42.059 0.052 0.000 0.919 31 L HN 0.424 nan 8.230 nan 0.000 0.442 32 D N 0.568 120.989 120.400 0.034 0.000 2.349 32 D HA 0.097 4.737 4.640 -0.000 0.000 0.215 32 D C 0.994 177.314 176.300 0.032 0.000 1.016 32 D CA 0.248 54.264 54.000 0.027 0.000 0.870 32 D CB 0.207 41.020 40.800 0.021 0.000 0.917 32 D HN 0.191 nan 8.370 nan 0.000 0.524 33 A N 1.814 124.656 122.820 0.037 0.000 2.386 33 A HA 0.227 4.547 4.320 -0.000 0.000 0.248 33 A C 0.450 178.061 177.584 0.045 0.000 1.082 33 A CA -0.548 51.514 52.037 0.041 0.000 0.789 33 A CB 0.418 19.438 19.000 0.033 0.000 1.025 33 A HN 0.059 nan 8.150 nan 0.000 0.490 34 D N 0.727 121.162 120.400 0.059 0.000 2.372 34 D HA 0.331 4.971 4.640 -0.000 0.000 0.243 34 D C 1.068 177.409 176.300 0.068 0.000 1.297 34 D CA 0.225 54.265 54.000 0.067 0.000 0.958 34 D CB 0.388 41.239 40.800 0.086 0.000 1.114 34 D HN 0.437 nan 8.370 nan 0.000 0.496 35 A N -0.439 122.426 122.820 0.074 0.000 1.969 35 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 35 A C 1.920 179.543 177.584 0.066 0.000 1.169 35 A CA 0.960 53.030 52.037 0.054 0.000 0.635 35 A CB -1.051 17.977 19.000 0.047 0.000 0.810 35 A HN 0.572 nan 8.150 nan 0.000 0.445 36 F N 0.847 120.808 119.950 0.017 0.000 2.102 36 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 36 F C 2.153 177.963 175.800 0.016 0.000 1.105 36 F CA 2.149 60.163 58.000 0.024 0.000 1.239 36 F CB -0.344 38.674 39.000 0.030 0.000 0.991 36 F HN 0.402 nan 8.300 nan 0.000 0.474 37 E N -0.277 119.907 120.200 -0.025 0.000 2.085 37 E HA -0.273 4.076 4.350 -0.000 0.000 0.194 37 E C 2.233 178.733 176.600 -0.166 0.000 0.994 37 E CA 1.635 57.967 56.400 -0.115 0.000 0.801 37 E CB -0.230 29.490 29.700 0.034 0.000 0.743 37 E HN 0.600 nan 8.360 nan 0.000 0.453 38 Q N -0.526 119.214 119.800 -0.100 0.000 2.119 38 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 38 Q C 2.220 178.129 176.000 -0.153 0.000 0.972 38 Q CA 1.836 57.580 55.803 -0.098 0.000 0.847 38 Q CB 0.050 28.757 28.738 -0.053 0.000 0.903 38 Q HN 0.321 nan 8.270 nan 0.000 0.433 39 T N 0.886 115.331 114.554 -0.181 0.000 2.701 39 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 39 T C 1.937 176.462 174.700 -0.292 0.000 1.040 39 T CA 1.208 63.188 62.100 -0.200 0.000 1.147 39 T CB -0.323 68.462 68.868 -0.138 0.000 0.865 39 T HN 0.375 nan 8.240 nan 0.000 0.426 40 A N 2.346 124.910 122.820 -0.427 0.000 1.908 40 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 40 A C 2.289 179.718 177.584 -0.259 0.000 1.181 40 A CA 1.805 53.594 52.037 -0.413 0.000 0.627 40 A CB -0.807 17.827 19.000 -0.611 0.000 0.818 40 A HN 0.438 nan 8.150 nan 0.000 0.445 41 N N -0.484 118.089 118.700 -0.212 0.000 2.188 41 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 41 N C 1.623 177.060 175.510 -0.122 0.000 1.018 41 N CA 1.987 54.960 53.050 -0.129 0.000 0.858 41 N CB -0.360 38.069 38.487 -0.097 0.000 0.989 41 N HN 0.462 nan 8.380 nan 0.000 0.426 42 T N 1.405 115.867 114.554 -0.154 0.000 2.857 42 T HA 0.049 4.398 4.350 -0.000 0.000 0.266 42 T C 2.075 176.678 174.700 -0.162 0.000 1.048 42 T CA 0.453 62.475 62.100 -0.129 0.000 1.139 42 T CB -0.021 68.763 68.868 -0.141 0.000 0.874 42 T HN 0.161 nan 8.240 nan 0.000 0.455 43 L N 0.875 121.909 121.223 -0.316 0.000 2.093 43 L HA -0.041 4.298 4.340 -0.000 0.000 0.208 43 L C 3.051 179.786 176.870 -0.225 0.000 1.085 43 L CA 1.039 55.554 54.840 -0.542 0.000 0.755 43 L CB -0.676 40.697 42.059 -1.143 0.000 0.904 43 L HN 0.246 nan 8.230 nan 0.000 0.435 44 A N -0.322 122.428 122.820 -0.118 0.000 1.933 44 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 44 A C 2.234 179.820 177.584 0.004 0.000 1.175 44 A CA 1.522 53.556 52.037 -0.004 0.000 0.628 44 A CB -0.405 18.590 19.000 -0.009 0.000 0.814 44 A HN 0.468 nan 8.150 nan 0.000 0.444 45 Q N -0.487 119.308 119.800 -0.009 0.000 2.084 45 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 45 Q C 2.032 178.020 176.000 -0.019 0.000 0.978 45 Q CA 1.496 57.308 55.803 0.014 0.000 0.844 45 Q CB -0.339 28.443 28.738 0.072 0.000 0.898 45 Q HN 0.737 nan 8.270 nan 0.000 0.426 46 I N 1.228 121.809 120.570 0.019 0.000 2.127 46 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 46 I C 1.648 177.753 176.117 -0.019 0.000 1.075 46 I CA 1.244 62.538 61.300 -0.010 0.000 1.334 46 I CB -0.422 37.631 38.000 0.089 0.000 1.040 46 I HN 0.200 nan 8.210 nan 0.000 0.405 47 D N 1.231 121.677 120.400 0.078 0.000 2.126 47 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 47 D C 2.218 178.515 176.300 -0.006 0.000 1.001 47 D CA 1.866 55.910 54.000 0.074 0.000 0.841 47 D CB -0.454 40.418 40.800 0.121 0.000 0.949 47 D HN 0.409 nan 8.370 nan 0.000 0.446 48 A N 0.634 123.443 122.820 -0.020 0.000 1.883 48 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 48 A C 2.608 180.147 177.584 -0.075 0.000 1.186 48 A CA 1.644 53.659 52.037 -0.037 0.000 0.624 48 A CB -0.932 18.053 19.000 -0.026 0.000 0.822 48 A HN 0.164 nan 8.150 nan 0.000 0.444 49 V N 0.060 119.885 119.914 -0.150 0.000 2.287 49 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 49 V C 2.601 178.600 176.094 -0.159 0.000 1.053 49 V CA 2.134 64.295 62.300 -0.232 0.000 1.027 49 V CB -0.677 30.786 31.823 -0.600 0.000 0.646 49 V HN 0.587 nan 8.190 nan 0.000 0.447 50 L N 0.297 121.444 121.223 -0.127 0.000 2.083 50 L HA -0.174 4.165 4.340 -0.000 0.000 0.209 50 L C 2.671 179.512 176.870 -0.049 0.000 1.083 50 L CA 1.963 56.761 54.840 -0.070 0.000 0.752 50 L CB -0.681 41.357 42.059 -0.035 0.000 0.899 50 L HN 0.562 nan 8.230 nan 0.000 0.433 51 E N 0.367 120.540 120.200 -0.045 0.000 2.299 51 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 51 E C 1.926 178.508 176.600 -0.030 0.000 0.998 51 E CA 0.594 56.973 56.400 -0.035 0.000 0.851 51 E CB -0.135 29.546 29.700 -0.032 0.000 0.795 51 E HN 0.281 nan 8.360 nan 0.000 0.492 52 K N 0.917 121.297 120.400 -0.033 0.000 2.211 52 K HA -0.129 4.190 4.320 -0.000 0.000 0.204 52 K C 1.779 178.370 176.600 -0.016 0.000 1.047 52 K CA 1.187 57.461 56.287 -0.023 0.000 0.935 52 K CB 0.207 32.692 32.500 -0.025 0.000 0.728 52 K HN -0.025 nan 8.250 nan 0.000 0.452 53 Q N -0.867 118.921 119.800 -0.020 0.000 2.280 53 Q HA 0.202 4.542 4.340 -0.000 0.000 0.201 53 Q C 0.769 176.762 176.000 -0.012 0.000 0.890 53 Q CA 0.723 56.521 55.803 -0.009 0.000 0.947 53 Q CB 0.947 29.683 28.738 -0.004 0.000 1.081 53 Q HN 0.528 nan 8.270 nan 0.000 0.502 54 G N 0.579 109.368 108.800 -0.018 0.000 2.162 54 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.260 54 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.260 54 G C 0.463 175.346 174.900 -0.027 0.000 0.976 54 G CA 0.713 45.801 45.100 -0.021 0.000 0.655 54 G HN 0.405 nan 8.290 nan 0.000 0.533 55 S N -0.973 114.709 115.700 -0.030 0.000 2.647 55 S HA 0.907 5.377 4.470 -0.000 0.000 0.284 55 S C 0.544 175.118 174.600 -0.043 0.000 1.134 55 S CA 1.003 59.181 58.200 -0.035 0.000 1.027 55 S CB 1.555 64.737 63.200 -0.031 0.000 1.180 55 S HN 1.954 nan 8.310 nan 0.000 0.521 56 S N -0.533 115.138 115.700 -0.048 0.000 2.672 56 S HA 0.375 4.845 4.470 -0.000 0.000 0.271 56 S C 0.073 174.638 174.600 -0.059 0.000 1.171 56 S CA -0.428 57.735 58.200 -0.061 0.000 0.817 56 S CB 0.766 63.913 63.200 -0.088 0.000 1.150 56 S HN 0.841 nan 8.310 nan 0.000 0.478 57 K N 0.342 120.688 120.400 -0.089 0.000 2.439 57 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 57 K C 1.260 177.748 176.600 -0.187 0.000 1.041 57 K CA 1.376 57.594 56.287 -0.115 0.000 0.970 57 K CB -0.473 31.867 32.500 -0.266 0.000 0.773 57 K HN 0.417 nan 8.250 nan 0.000 0.479 58 S N 1.223 116.812 115.700 -0.185 0.000 2.515 58 S HA 0.066 4.536 4.470 -0.000 0.000 0.231 58 S C 1.269 175.834 174.600 -0.059 0.000 0.987 58 S CA 0.272 58.378 58.200 -0.156 0.000 0.936 58 S CB -0.016 63.031 63.200 -0.255 0.000 0.766 58 S HN 0.312 nan 8.310 nan 0.000 0.528 59 R N 0.548 121.019 120.500 -0.049 0.000 2.468 59 R HA 0.384 4.723 4.340 -0.000 0.000 0.280 59 R C -0.227 176.071 176.300 -0.004 0.000 0.963 59 R CA -0.082 56.004 56.100 -0.022 0.000 1.083 59 R CB -0.063 30.216 30.300 -0.035 0.000 1.200 59 R HN 0.412 nan 8.270 nan 0.000 0.541 60 I N 1.393 121.976 120.570 0.022 0.000 2.474 60 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 60 I C 1.526 177.677 176.117 0.056 0.000 1.048 60 I CA -0.074 61.261 61.300 0.058 0.000 1.383 60 I CB 1.127 39.213 38.000 0.143 0.000 1.412 60 I HN -0.075 nan 8.210 nan 0.000 0.531 61 L N 3.437 124.679 121.223 0.031 0.000 2.269 61 L HA 0.257 4.597 4.340 -0.000 0.000 0.200 61 L C 0.201 177.100 176.870 0.049 0.000 1.069 61 L CA 0.602 55.454 54.840 0.020 0.000 0.804 61 L CB 0.050 42.090 42.059 -0.031 0.000 0.987 61 L HN 0.605 nan 8.230 nan 0.000 0.468 62 D N -0.709 119.724 120.400 0.055 0.000 2.947 62 D HA 0.619 5.258 4.640 -0.000 0.000 0.224 62 D C -1.351 175.009 176.300 0.099 0.000 1.230 62 D CA -0.239 53.803 54.000 0.069 0.000 0.871 62 D CB 2.237 43.059 40.800 0.037 0.000 1.671 62 D HN 0.108 nan 8.370 nan 0.000 0.507 63 A N 2.065 124.950 122.820 0.108 0.000 2.374 63 A HA 0.713 5.033 4.320 -0.000 0.000 0.305 63 A C -0.927 176.643 177.584 -0.023 0.000 1.053 63 A CA -0.636 51.466 52.037 0.107 0.000 0.726 63 A CB 1.833 20.997 19.000 0.274 0.000 1.229 63 A HN 0.414 nan 8.150 nan 0.000 0.431 64 T N 2.989 117.502 114.554 -0.069 0.000 2.809 64 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 64 T C -0.404 174.101 174.700 -0.325 0.000 0.992 64 T CA -0.024 61.927 62.100 -0.249 0.000 0.957 64 T CB 0.542 69.248 68.868 -0.271 0.000 0.942 64 T HN 0.462 nan 8.240 nan 0.000 0.439 65 I N 3.653 123.991 120.570 -0.388 0.000 2.339 65 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 65 I C -0.870 175.024 176.117 -0.372 0.000 0.994 65 I CA -0.743 60.396 61.300 -0.268 0.000 1.191 65 I CB 0.927 38.819 38.000 -0.179 0.000 1.343 65 I HN 0.505 nan 8.210 nan 0.000 0.458 66 F N 6.708 126.642 119.950 -0.027 0.000 2.427 66 F HA 0.522 5.049 4.527 -0.000 0.000 0.346 66 F C -0.041 175.733 175.800 -0.044 0.000 1.120 66 F CA -0.484 57.502 58.000 -0.024 0.000 1.033 66 F CB 1.183 40.167 39.000 -0.026 0.000 1.126 66 F HN 0.176 nan 8.300 nan 0.000 0.462 67 L N 2.382 123.661 121.223 0.093 0.000 2.334 67 L HA 0.351 4.690 4.340 -0.000 0.000 0.276 67 L C 1.156 178.010 176.870 -0.027 0.000 1.014 67 L CA -0.489 54.337 54.840 -0.024 0.000 0.815 67 L CB 2.137 44.081 42.059 -0.191 0.000 1.268 67 L HN 0.733 nan 8.230 nan 0.000 0.428 68 S N -0.554 115.130 115.700 -0.026 0.000 2.453 68 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 68 S C 0.344 174.899 174.600 -0.075 0.000 1.005 68 S CA 0.386 58.569 58.200 -0.029 0.000 0.949 68 S CB 0.008 63.205 63.200 -0.005 0.000 0.774 68 S HN 0.689 nan 8.310 nan 0.000 0.510 69 D N -0.107 120.211 120.400 -0.138 0.000 2.934 69 D HA 0.379 5.019 4.640 -0.000 0.000 0.230 69 D C -0.043 176.062 176.300 -0.324 0.000 1.204 69 D CA -0.521 53.381 54.000 -0.163 0.000 0.873 69 D CB 2.123 42.861 40.800 -0.102 0.000 1.645 69 D HN -0.055 nan 8.370 nan 0.000 0.502 70 K N 1.488 121.693 120.400 -0.325 0.000 2.283 70 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 70 K C 1.621 178.031 176.600 -0.316 0.000 1.048 70 K CA 1.033 57.015 56.287 -0.509 0.000 0.948 70 K CB 0.139 32.560 32.500 -0.132 0.000 0.742 70 K HN 0.409 nan 8.250 nan 0.000 0.458 71 A N 0.797 123.528 122.820 -0.149 0.000 2.172 71 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 71 A C 0.994 178.554 177.584 -0.040 0.000 1.154 71 A CA 1.455 53.463 52.037 -0.048 0.000 0.701 71 A CB -0.086 18.898 19.000 -0.027 0.000 0.789 71 A HN 0.212 nan 8.150 nan 0.000 0.465 72 D N -1.479 118.847 120.400 -0.124 0.000 2.339 72 D HA 0.095 4.735 4.640 -0.000 0.000 0.217 72 D C 0.950 177.255 176.300 0.008 0.000 1.050 72 D CA 0.031 53.997 54.000 -0.056 0.000 0.856 72 D CB -0.192 40.563 40.800 -0.075 0.000 0.922 72 D HN 0.351 nan 8.370 nan 0.000 0.518 73 F N 2.170 122.129 119.950 0.015 0.000 2.115 73 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 73 F C 2.482 178.294 175.800 0.020 0.000 1.092 73 F CA 1.077 59.078 58.000 0.002 0.000 1.245 73 F CB -0.861 38.132 39.000 -0.011 0.000 0.995 73 F HN -0.012 nan 8.300 nan 0.000 0.481 74 A N -0.512 122.442 122.820 0.224 0.000 1.897 74 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 74 A C 2.412 180.090 177.584 0.158 0.000 1.181 74 A CA 1.428 53.556 52.037 0.152 0.000 0.620 74 A CB -1.238 17.826 19.000 0.106 0.000 0.821 74 A HN 0.289 nan 8.150 nan 0.000 0.443 75 A N 0.152 123.067 122.820 0.159 0.000 1.902 75 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 75 A C 2.202 179.955 177.584 0.281 0.000 1.181 75 A CA 2.401 54.569 52.037 0.219 0.000 0.623 75 A CB -0.553 18.562 19.000 0.192 0.000 0.818 75 A HN 0.856 nan 8.150 nan 0.000 0.443 76 M N -0.256 119.458 119.600 0.190 0.000 2.319 76 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 76 M C 1.034 177.454 176.300 0.200 0.000 1.068 76 M CA 1.879 57.273 55.300 0.156 0.000 1.118 76 M CB -0.872 31.782 32.600 0.091 0.000 1.395 76 M HN 0.196 nan 8.290 nan 0.000 0.435 77 N N 1.341 120.156 118.700 0.191 0.000 2.188 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 77 N C 1.651 177.331 175.510 0.283 0.000 1.018 77 N CA 1.340 54.510 53.050 0.200 0.000 0.858 77 N CB -0.421 38.136 38.487 0.116 0.000 0.989 77 N HN 0.609 nan 8.380 nan 0.000 0.426 78 K N 0.912 121.478 120.400 0.277 0.000 2.026 78 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 78 K C 1.857 178.719 176.600 0.437 0.000 1.048 78 K CA 1.211 57.682 56.287 0.306 0.000 0.929 78 K CB -0.040 32.608 32.500 0.247 0.000 0.713 78 K HN 0.076 nan 8.250 nan 0.000 0.439 79 A N 1.658 124.758 122.820 0.467 0.000 1.877 79 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 79 A C 2.012 179.737 177.584 0.234 0.000 1.186 79 A CA 1.297 53.463 52.037 0.215 0.000 0.620 79 A CB -1.203 17.677 19.000 -0.199 0.000 0.822 79 A HN 0.737 nan 8.150 nan 0.000 0.443 80 W N 1.358 122.708 121.300 0.084 0.000 2.335 80 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 80 W C 0.907 177.595 176.519 0.282 0.000 1.213 80 W CA 2.266 59.704 57.345 0.156 0.000 1.274 80 W CB -0.394 29.131 29.460 0.109 0.000 1.148 80 W HN 0.413 nan 8.180 nan 0.000 0.498 81 D N 0.306 120.976 120.400 0.450 0.000 2.219 81 D HA -0.091 4.548 4.640 -0.000 0.000 0.205 81 D C 2.236 178.650 176.300 0.190 0.000 0.970 81 D CA 1.645 55.831 54.000 0.309 0.000 0.851 81 D CB -0.612 40.350 40.800 0.270 0.000 0.943 81 D HN 0.184 nan 8.370 nan 0.000 0.488 82 A N -0.754 122.197 122.820 0.217 0.000 2.067 82 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 82 A C 1.938 179.615 177.584 0.155 0.000 1.156 82 A CA 0.641 52.784 52.037 0.178 0.000 0.683 82 A CB -0.586 18.550 19.000 0.227 0.000 0.808 82 A HN 0.431 nan 8.150 nan 0.000 0.455 83 W N -0.870 120.368 121.300 -0.103 0.000 2.798 83 W HA 0.341 5.001 4.660 -0.000 0.000 0.260 83 W C 0.491 176.847 176.519 -0.271 0.000 1.165 83 W CA 0.497 57.733 57.345 -0.182 0.000 1.501 83 W CB -0.126 29.202 29.460 -0.220 0.000 1.023 83 W HN -0.029 nan 8.180 nan 0.000 0.615 84 V N 3.407 123.117 119.914 -0.339 0.000 2.928 84 V HA 0.026 4.146 4.120 -0.000 0.000 0.307 84 V C 0.040 175.803 176.094 -0.551 0.000 1.105 84 V CA 0.143 61.977 62.300 -0.777 0.000 1.223 84 V CB 0.849 32.369 31.823 -0.506 0.000 0.930 84 V HN -0.095 nan 8.190 nan 0.000 0.499 85 V N 7.866 127.449 119.914 -0.552 0.000 2.368 85 V HA 0.473 4.593 4.120 -0.000 0.000 0.266 85 V C 0.783 176.811 176.094 -0.109 0.000 1.045 85 V CA -0.217 61.901 62.300 -0.303 0.000 0.899 85 V CB 0.640 32.279 31.823 -0.306 0.000 1.006 85 V HN 1.166 nan 8.190 nan 0.000 0.470 86 A N 4.366 127.149 122.820 -0.061 0.000 2.567 86 A HA 0.455 4.775 4.320 -0.000 0.000 0.240 86 A C 1.649 179.242 177.584 0.014 0.000 1.053 86 A CA 0.774 52.805 52.037 -0.011 0.000 0.755 86 A CB -0.481 18.515 19.000 -0.007 0.000 0.978 86 A HN 2.127 nan 8.150 nan 0.000 0.507 87 G N 1.453 110.225 108.800 -0.047 0.000 2.212 87 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.266 87 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.266 87 G C 0.435 175.080 174.900 -0.426 0.000 0.978 87 G CA 0.777 45.762 45.100 -0.192 0.000 0.632 87 G HN 1.130 nan 8.290 nan 0.000 0.537 88 H N -0.174 118.857 119.070 -0.064 0.000 2.665 88 H HA 0.568 5.123 4.556 -0.000 0.000 0.248 88 H C 1.124 176.409 175.328 -0.073 0.000 1.175 88 H CA 0.279 56.282 56.048 -0.074 0.000 0.952 88 H CB 0.482 30.179 29.762 -0.108 0.000 1.883 88 H HN 0.652 nan 8.280 nan 0.000 0.623 89 A N 2.847 125.686 122.820 0.031 0.000 2.340 89 A HA 0.439 4.758 4.320 -0.000 0.000 0.268 89 A C -1.700 175.963 177.584 0.133 0.000 1.100 89 A CA -0.981 51.108 52.037 0.086 0.000 0.803 89 A CB 0.479 19.575 19.000 0.161 0.000 1.043 89 A HN 0.097 nan 8.150 nan 0.000 0.488 90 P HA 0.339 nan 4.420 nan 0.000 0.279 90 P C -0.407 176.998 177.300 0.175 0.000 1.276 90 P CA -0.482 62.728 63.100 0.184 0.000 0.801 90 P CB 0.431 32.271 31.700 0.233 0.000 1.127 91 V N 0.884 120.861 119.914 0.104 0.000 2.673 91 V HA 0.068 4.188 4.120 -0.000 0.000 0.303 91 V C 1.080 177.208 176.094 0.056 0.000 1.046 91 V CA 0.548 62.884 62.300 0.061 0.000 1.126 91 V CB -0.585 31.256 31.823 0.030 0.000 0.934 91 V HN 0.614 nan 8.190 nan 0.000 0.487 92 R N 3.418 123.909 120.500 -0.016 0.000 2.744 92 R HA 0.765 5.104 4.340 -0.000 0.000 0.279 92 R C -1.434 174.764 176.300 -0.171 0.000 0.977 92 R CA -0.458 55.564 56.100 -0.130 0.000 0.906 92 R CB 1.860 31.979 30.300 -0.302 0.000 1.197 92 R HN 0.819 nan 8.270 nan 0.000 0.463 93 C N 2.480 121.647 119.300 -0.221 0.000 2.832 93 C HA 0.604 5.064 4.460 -0.000 0.000 0.383 93 C C -1.495 173.339 174.990 -0.259 0.000 1.046 93 C CA -0.146 58.750 59.018 -0.203 0.000 1.242 93 C CB 1.088 28.737 27.740 -0.151 0.000 1.693 93 C HN 0.886 nan 8.230 nan 0.000 0.497 94 T N 5.465 119.888 114.554 -0.220 0.000 2.792 94 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 94 T C -0.145 174.534 174.700 -0.036 0.000 0.990 94 T CA -0.412 61.597 62.100 -0.151 0.000 0.960 94 T CB 1.362 70.178 68.868 -0.085 0.000 0.939 94 T HN 1.566 nan 8.240 nan 0.000 0.439 95 V N 0.881 120.777 119.914 -0.030 0.000 3.078 95 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 95 V C -1.165 175.017 176.094 0.147 0.000 1.138 95 V CA -1.084 61.274 62.300 0.096 0.000 1.007 95 V CB 2.301 34.149 31.823 0.042 0.000 1.045 95 V HN 0.733 nan 8.190 nan 0.000 0.432 96 Q N 1.659 121.549 119.800 0.150 0.000 2.271 96 Q HA 0.824 5.163 4.340 -0.000 0.000 0.258 96 Q C -0.609 175.454 176.000 0.104 0.000 0.936 96 Q CA 0.077 55.912 55.803 0.053 0.000 0.909 96 Q CB 1.590 30.295 28.738 -0.056 0.000 1.253 96 Q HN 1.479 nan 8.270 nan 0.000 0.440 97 A N 2.386 125.268 122.820 0.103 0.000 2.599 97 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 97 A C -0.633 176.959 177.584 0.014 0.000 1.101 97 A CA -0.187 51.894 52.037 0.073 0.000 0.674 97 A CB 1.078 20.147 19.000 0.115 0.000 1.277 97 A HN 0.709 nan 8.150 nan 0.000 0.419 98 G N -0.203 108.584 108.800 -0.022 0.000 2.390 98 G HA2 0.527 4.487 3.960 -0.000 0.000 0.270 98 G HA3 0.527 4.487 3.960 -0.000 0.000 0.270 98 G C -0.803 174.061 174.900 -0.060 0.000 1.211 98 G CA -0.032 45.046 45.100 -0.037 0.000 0.842 98 G HN 0.427 nan 8.290 nan 0.000 0.519 99 L N 1.911 123.112 121.223 -0.037 0.000 2.322 99 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 99 L C 1.558 178.401 176.870 -0.045 0.000 1.012 99 L CA -0.958 53.872 54.840 -0.017 0.000 0.815 99 L CB 1.754 43.864 42.059 0.086 0.000 1.295 99 L HN 0.731 nan 8.230 nan 0.000 0.438 100 M N 1.144 120.721 119.600 -0.039 0.000 2.117 100 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 100 M C 0.570 176.742 176.300 -0.212 0.000 1.065 100 M CA 1.590 56.829 55.300 -0.102 0.000 1.114 100 M CB 0.029 32.583 32.600 -0.077 0.000 1.361 100 M HN 0.571 nan 8.290 nan 0.000 0.408 101 N N 0.070 118.508 118.700 -0.437 0.000 2.426 101 N HA 0.218 4.958 4.740 -0.000 0.000 0.275 101 N C -2.221 173.020 175.510 -0.449 0.000 1.019 101 N CA -1.746 50.909 53.050 -0.659 0.000 0.941 101 N CB 1.528 39.144 38.487 -1.451 0.000 1.123 101 N HN 0.071 nan 8.380 nan 0.000 0.486 102 P HA 0.035 nan 4.420 nan 0.000 0.237 102 P C 0.455 177.688 177.300 -0.112 0.000 1.178 102 P CA 0.768 63.779 63.100 -0.148 0.000 0.766 102 P CB 0.567 32.202 31.700 -0.108 0.000 0.876 103 K N -1.446 118.861 120.400 -0.155 0.000 2.426 103 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 103 K C 0.215 176.854 176.600 0.065 0.000 1.028 103 K CA 0.132 56.383 56.287 -0.058 0.000 1.047 103 K CB -0.247 32.215 32.500 -0.062 0.000 0.821 103 K HN 0.044 nan 8.250 nan 0.000 0.513 104 Y N 1.399 121.674 120.300 -0.042 0.000 2.393 104 Y HA 0.080 4.630 4.550 -0.000 0.000 0.338 104 Y C 1.015 176.892 175.900 -0.039 0.000 1.029 104 Y CA -0.885 57.189 58.100 -0.044 0.000 1.239 104 Y CB 0.953 39.380 38.460 -0.055 0.000 1.170 104 Y HN -0.150 nan 8.280 nan 0.000 0.515 105 K N 2.148 122.619 120.400 0.119 0.000 2.323 105 K HA 0.171 4.491 4.320 -0.000 0.000 0.197 105 K C 0.171 176.784 176.600 0.022 0.000 1.043 105 K CA 0.347 56.662 56.287 0.046 0.000 0.997 105 K CB 0.614 33.127 32.500 0.022 0.000 0.807 105 K HN 0.377 nan 8.250 nan 0.000 0.497 106 V N 0.327 120.245 119.914 0.007 0.000 3.087 106 V HA 0.449 4.569 4.120 -0.000 0.000 0.306 106 V C -2.009 174.036 176.094 -0.081 0.000 1.187 106 V CA -0.791 61.495 62.300 -0.023 0.000 0.999 106 V CB 2.755 34.551 31.823 -0.043 0.000 1.049 106 V HN 0.262 nan 8.190 nan 0.000 0.431 107 E N 3.561 123.745 120.200 -0.027 0.000 2.372 107 E HA 0.663 5.013 4.350 -0.000 0.000 0.279 107 E C -1.965 174.653 176.600 0.029 0.000 0.946 107 E CA -0.691 55.671 56.400 -0.064 0.000 0.769 107 E CB 2.336 32.010 29.700 -0.043 0.000 1.230 107 E HN 0.705 nan 8.360 nan 0.000 0.442 108 I N 3.718 124.276 120.570 -0.021 0.000 2.529 108 I HA 0.276 4.446 4.170 -0.000 0.000 0.284 108 I C -0.743 175.384 176.117 0.017 0.000 1.088 108 I CA -0.790 60.514 61.300 0.006 0.000 1.062 108 I CB 1.812 39.800 38.000 -0.020 0.000 1.218 108 I HN 0.380 nan 8.210 nan 0.000 0.442 109 K N 7.084 127.529 120.400 0.076 0.000 2.138 109 K HA 0.698 5.017 4.320 -0.000 0.000 0.263 109 K C -1.383 175.288 176.600 0.119 0.000 0.965 109 K CA -0.475 55.870 56.287 0.097 0.000 0.868 109 K CB 1.998 34.599 32.500 0.169 0.000 1.083 109 K HN 0.400 nan 8.250 nan 0.000 0.443 110 I N 4.057 124.721 120.570 0.156 0.000 2.499 110 I HA 0.247 4.416 4.170 -0.000 0.000 0.288 110 I C -0.928 175.251 176.117 0.103 0.000 1.048 110 I CA -0.891 60.505 61.300 0.160 0.000 1.062 110 I CB 1.868 40.011 38.000 0.238 0.000 1.238 110 I HN 0.485 nan 8.210 nan 0.000 0.426 111 V N 5.258 125.172 119.914 -0.001 0.000 2.459 111 V HA 0.911 5.031 4.120 -0.000 0.000 0.295 111 V C 0.218 176.225 176.094 -0.146 0.000 1.029 111 V CA -0.527 61.644 62.300 -0.215 0.000 0.874 111 V CB 1.492 33.133 31.823 -0.302 0.000 0.985 111 V HN 0.882 nan 8.190 nan 0.000 0.438 112 A N 3.392 126.099 122.820 -0.187 0.000 2.527 112 A HA 0.990 5.310 4.320 -0.000 0.000 0.293 112 A C -0.317 177.185 177.584 -0.136 0.000 1.117 112 A CA -0.394 51.582 52.037 -0.102 0.000 0.723 112 A CB 1.747 20.726 19.000 -0.034 0.000 1.313 112 A HN 1.346 nan 8.150 nan 0.000 0.411 113 A N -0.120 122.649 122.820 -0.084 0.000 2.310 113 A HA 0.717 5.037 4.320 -0.000 0.000 0.299 113 A C -0.120 177.433 177.584 -0.053 0.000 1.147 113 A CA -0.213 51.779 52.037 -0.075 0.000 0.818 113 A CB 0.767 19.736 19.000 -0.052 0.000 1.096 113 A HN 2.158 nan 8.150 nan 0.000 0.495 114 V N 0.000 119.887 119.914 -0.044 0.000 2.409 114 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 114 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 114 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556