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 1thc_1_A DATA FIRST_RESID 9 DATA SEQUENCE KCPLMVKVLD AVRGSPAINV AVHVFRKAAD DTWEPFASGK TSESGELHGL DATA SEQUENCE TTEEQFVEGI YKVEIDTKSY WKALGISPFH EHAEVVFTAN DSGPRRYTIA DATA SEQUENCE ALLSPYSYST TAVVTNPK 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.608 176.600 0.013 0.000 0.988 9 K CA 0.000 56.290 56.287 0.004 0.000 0.838 9 K CB 0.000 32.507 32.500 0.012 0.000 1.064 10 C N 0.975 120.283 119.300 0.013 0.000 2.689 10 C HA 0.414 4.872 4.460 -0.003 0.000 0.409 10 C C -0.748 174.242 174.990 -0.001 0.000 1.293 10 C CA -0.349 58.670 59.018 0.003 0.000 2.136 10 C CB 0.263 28.004 27.740 0.001 0.000 2.719 10 C HN 0.785 nan 8.230 nan 0.000 0.644 11 P HA 0.023 nan 4.420 nan 0.000 0.225 11 P C -0.097 177.117 177.300 -0.143 0.000 1.148 11 P CA 1.101 64.204 63.100 0.006 0.000 0.779 11 P CB 0.039 31.795 31.700 0.093 0.000 0.780 12 L N -0.436 120.638 121.223 -0.249 0.000 2.516 12 L HA 0.549 4.887 4.340 -0.003 0.000 0.267 12 L C -1.015 175.783 176.870 -0.120 0.000 0.957 12 L CA -0.861 53.834 54.840 -0.241 0.000 0.860 12 L CB 1.977 43.700 42.059 -0.560 0.000 1.265 12 L HN -0.198 nan 8.230 nan 0.000 0.403 13 M N 5.301 124.859 119.600 -0.071 0.000 2.550 13 M HA 0.811 5.289 4.480 -0.003 0.000 0.292 13 M C -1.976 174.260 176.300 -0.107 0.000 1.221 13 M CA -0.620 54.626 55.300 -0.090 0.000 0.873 13 M CB 2.378 34.949 32.600 -0.049 0.000 1.727 13 M HN 0.347 nan 8.290 nan 0.000 0.459 14 V N 2.861 122.687 119.914 -0.147 0.000 2.680 14 V HA 0.586 4.704 4.120 -0.003 0.000 0.309 14 V C -0.877 175.125 176.094 -0.153 0.000 1.052 14 V CA -0.721 61.504 62.300 -0.125 0.000 0.908 14 V CB 2.026 33.781 31.823 -0.113 0.000 1.001 14 V HN 0.879 nan 8.190 nan 0.000 0.431 15 K N 3.431 123.757 120.400 -0.123 0.000 2.579 15 K HA 0.707 5.025 4.320 -0.003 0.000 0.250 15 K C -1.789 174.749 176.600 -0.103 0.000 0.952 15 K CA -0.396 55.822 56.287 -0.115 0.000 0.857 15 K CB 1.848 34.296 32.500 -0.086 0.000 1.123 15 K HN 0.503 nan 8.250 nan 0.000 0.433 16 V N 5.720 125.558 119.914 -0.126 0.000 2.459 16 V HA 0.518 4.636 4.120 -0.003 0.000 0.295 16 V C -0.247 175.763 176.094 -0.141 0.000 1.029 16 V CA -0.863 61.346 62.300 -0.152 0.000 0.874 16 V CB 1.390 33.080 31.823 -0.222 0.000 0.985 16 V HN 0.712 nan 8.190 nan 0.000 0.438 17 L N 2.712 123.870 121.223 -0.109 0.000 2.333 17 L HA 0.643 4.981 4.340 -0.003 0.000 0.263 17 L C -0.886 175.952 176.870 -0.053 0.000 1.014 17 L CA -0.622 54.178 54.840 -0.066 0.000 0.820 17 L CB 2.528 44.577 42.059 -0.016 0.000 1.352 17 L HN 0.574 nan 8.230 nan 0.000 0.421 18 D N 0.762 121.162 120.400 0.000 0.000 2.349 18 D HA 0.371 5.010 4.640 -0.003 0.000 0.232 18 D C 0.264 176.669 176.300 0.175 0.000 1.071 18 D CA -0.219 53.848 54.000 0.111 0.000 0.832 18 D CB 2.297 43.167 40.800 0.116 0.000 1.086 18 D HN 0.619 nan 8.370 nan 0.000 0.504 19 A N 3.412 126.374 122.820 0.237 0.000 2.169 19 A HA 0.028 4.346 4.320 -0.003 0.000 0.212 19 A C 1.982 179.683 177.584 0.195 0.000 1.153 19 A CA 0.312 52.459 52.037 0.184 0.000 0.756 19 A CB 0.141 19.245 19.000 0.173 0.000 0.813 19 A HN 0.483 nan 8.150 nan 0.000 0.471 20 V N -0.315 119.776 119.914 0.295 0.000 2.323 20 V HA -0.156 3.962 4.120 -0.003 0.000 0.244 20 V C 2.553 178.758 176.094 0.183 0.000 1.041 20 V CA 2.205 64.657 62.300 0.254 0.000 1.025 20 V CB -0.486 31.555 31.823 0.364 0.000 0.656 20 V HN 0.552 nan 8.190 nan 0.000 0.451 21 R N -0.870 119.740 120.500 0.182 0.000 2.254 21 R HA 0.301 4.639 4.340 -0.003 0.000 0.193 21 R C 1.359 177.720 176.300 0.101 0.000 0.929 21 R CA 0.697 56.878 56.100 0.136 0.000 1.038 21 R CB 0.529 30.915 30.300 0.143 0.000 1.009 21 R HN 0.546 nan 8.270 nan 0.000 0.512 22 G N 1.435 110.295 108.800 0.100 0.000 2.212 22 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.255 22 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.255 22 G C -0.248 174.684 174.900 0.053 0.000 1.062 22 G CA 0.321 45.462 45.100 0.069 0.000 0.815 22 G HN 0.436 nan 8.290 nan 0.000 0.497 23 S N -1.562 114.171 115.700 0.055 0.000 2.615 23 S HA 0.870 5.338 4.470 -0.003 0.000 0.269 23 S C -3.022 171.586 174.600 0.013 0.000 1.161 23 S CA -0.885 57.335 58.200 0.034 0.000 0.817 23 S CB 2.917 66.139 63.200 0.038 0.000 1.131 23 S HN 0.360 nan 8.310 nan 0.000 0.467 24 P HA 0.311 nan 4.420 nan 0.000 0.269 24 P C -0.854 176.412 177.300 -0.056 0.000 1.215 24 P CA -0.049 63.027 63.100 -0.040 0.000 0.780 24 P CB 0.337 32.017 31.700 -0.033 0.000 0.898 25 A N 4.095 126.825 122.820 -0.150 0.000 2.280 25 A HA 0.467 4.785 4.320 -0.003 0.000 0.320 25 A C 0.380 177.867 177.584 -0.161 0.000 1.366 25 A CA -0.782 51.087 52.037 -0.280 0.000 0.938 25 A CB -0.431 18.115 19.000 -0.757 0.000 1.157 25 A HN 0.453 nan 8.150 nan 0.000 0.536 26 I N 1.856 122.419 120.570 -0.011 0.000 2.428 26 I HA 0.132 4.301 4.170 -0.003 0.000 0.289 26 I C 0.561 176.697 176.117 0.033 0.000 1.019 26 I CA -0.310 60.992 61.300 0.003 0.000 1.351 26 I CB 0.863 38.879 38.000 0.027 0.000 1.412 26 I HN 0.880 nan 8.210 nan 0.000 0.513 27 N N 2.756 121.451 118.700 -0.010 0.000 2.740 27 N HA -0.149 4.589 4.740 -0.003 0.000 0.248 27 N C -0.913 174.603 175.510 0.010 0.000 1.062 27 N CA 0.238 53.286 53.050 -0.003 0.000 0.704 27 N CB -0.609 37.884 38.487 0.010 0.000 0.968 27 N HN 0.269 nan 8.380 nan 0.000 0.547 28 V N 0.610 120.500 119.914 -0.040 0.000 2.461 28 V HA 0.593 4.712 4.120 -0.003 0.000 0.275 28 V C 0.931 176.990 176.094 -0.058 0.000 1.047 28 V CA -0.289 61.972 62.300 -0.065 0.000 0.955 28 V CB 1.214 32.909 31.823 -0.214 0.000 0.988 28 V HN 0.384 nan 8.190 nan 0.000 0.471 29 A N 5.706 128.515 122.820 -0.018 0.000 2.440 29 A HA 0.614 4.933 4.320 -0.003 0.000 0.251 29 A C -0.363 177.201 177.584 -0.034 0.000 1.089 29 A CA -0.136 51.888 52.037 -0.021 0.000 0.779 29 A CB 0.425 19.463 19.000 0.062 0.000 1.022 29 A HN 0.685 nan 8.150 nan 0.000 0.492 30 V N 3.276 123.113 119.914 -0.127 0.000 2.709 30 V HA 0.433 4.551 4.120 -0.003 0.000 0.308 30 V C -1.010 174.905 176.094 -0.297 0.000 1.062 30 V CA -0.518 61.713 62.300 -0.116 0.000 0.901 30 V CB 1.981 33.727 31.823 -0.128 0.000 1.003 30 V HN 1.004 nan 8.190 nan 0.000 0.425 31 H N 1.589 120.583 119.070 -0.126 0.000 2.823 31 H HA 0.644 5.198 4.556 -0.003 0.000 0.332 31 H C -0.777 174.353 175.328 -0.330 0.000 0.980 31 H CA -0.428 55.464 56.048 -0.260 0.000 1.286 31 H CB 1.960 31.557 29.762 -0.276 0.000 1.541 31 H HN 0.460 nan 8.280 nan 0.000 0.521 32 V N 4.581 124.324 119.914 -0.286 0.000 2.427 32 V HA 0.434 4.552 4.120 -0.003 0.000 0.286 32 V C -0.406 175.525 176.094 -0.272 0.000 1.034 32 V CA -0.539 61.682 62.300 -0.131 0.000 0.893 32 V CB 0.415 32.288 31.823 0.083 0.000 0.982 32 V HN 0.507 nan 8.190 nan 0.000 0.452 33 F N 2.534 122.568 119.950 0.140 0.000 2.631 33 F HA 0.794 5.319 4.527 -0.004 0.000 0.328 33 F C 0.141 176.058 175.800 0.195 0.000 1.067 33 F CA -0.985 57.136 58.000 0.202 0.000 0.969 33 F CB 2.060 41.105 39.000 0.075 0.000 1.332 33 F HN 0.321 nan 8.300 nan 0.000 0.490 34 R N 1.190 121.945 120.500 0.425 0.000 2.621 34 R HA 0.386 4.724 4.340 -0.003 0.000 0.284 34 R C -1.302 175.002 176.300 0.007 0.000 0.998 34 R CA -0.926 55.124 56.100 -0.084 0.000 0.895 34 R CB 1.848 32.023 30.300 -0.209 0.000 1.195 34 R HN 0.677 nan 8.270 nan 0.000 0.450 35 K N 2.392 122.597 120.400 -0.326 0.000 2.368 35 K HA 0.339 4.657 4.320 -0.003 0.000 0.282 35 K C -0.646 175.756 176.600 -0.329 0.000 1.035 35 K CA -0.050 55.877 56.287 -0.600 0.000 0.973 35 K CB 1.078 33.093 32.500 -0.808 0.000 0.957 35 K HN 0.643 nan 8.250 nan 0.000 0.474 36 A N 3.326 125.987 122.820 -0.266 0.000 2.322 36 A HA 0.421 4.739 4.320 -0.003 0.000 0.269 36 A C 1.227 178.712 177.584 -0.165 0.000 1.094 36 A CA 0.277 52.224 52.037 -0.150 0.000 0.807 36 A CB 0.612 19.561 19.000 -0.083 0.000 1.047 36 A HN 0.982 nan 8.150 nan 0.000 0.487 37 A N 0.790 123.542 122.820 -0.113 0.000 2.023 37 A HA -0.286 4.032 4.320 -0.003 0.000 0.223 37 A C 1.539 179.057 177.584 -0.110 0.000 1.180 37 A CA 2.765 54.742 52.037 -0.100 0.000 0.659 37 A CB -0.879 18.082 19.000 -0.065 0.000 0.817 37 A HN 0.904 nan 8.150 nan 0.000 0.466 38 D N -2.018 118.315 120.400 -0.110 0.000 2.264 38 D HA 0.003 4.642 4.640 -0.003 0.000 0.208 38 D C 0.472 176.683 176.300 -0.148 0.000 0.966 38 D CA 1.241 55.176 54.000 -0.108 0.000 0.864 38 D CB -0.111 40.637 40.800 -0.087 0.000 0.933 38 D HN 0.520 nan 8.370 nan 0.000 0.499 39 D N -1.892 118.376 120.400 -0.220 0.000 3.059 39 D HA -0.143 4.495 4.640 -0.003 0.000 0.208 39 D C -0.718 175.368 176.300 -0.357 0.000 1.079 39 D CA 1.325 55.151 54.000 -0.290 0.000 0.986 39 D CB -1.191 39.494 40.800 -0.192 0.000 1.090 39 D HN 0.358 nan 8.370 nan 0.000 0.428 40 T N -2.776 111.591 114.554 -0.311 0.000 2.855 40 T HA 0.588 4.936 4.350 -0.003 0.000 0.281 40 T C -0.127 174.414 174.700 -0.265 0.000 1.007 40 T CA -0.717 61.241 62.100 -0.236 0.000 1.009 40 T CB 0.955 69.766 68.868 -0.095 0.000 0.983 40 T HN 0.213 nan 8.240 nan 0.000 0.455 41 W N 1.922 123.177 121.300 -0.074 0.000 2.437 41 W HA 0.437 5.097 4.660 0.000 0.000 0.312 41 W C 0.612 177.171 176.519 0.067 0.000 1.242 41 W CA -0.586 56.720 57.345 -0.065 0.000 1.340 41 W CB 0.425 29.729 29.460 -0.261 0.000 1.327 41 W HN 0.700 nan 8.180 nan 0.000 0.476 42 E N 4.968 125.411 120.200 0.405 0.000 2.134 42 E HA 0.229 4.577 4.350 -0.003 0.000 0.278 42 E C -2.107 174.780 176.600 0.478 0.000 0.959 42 E CA -2.310 54.306 56.400 0.362 0.000 0.783 42 E CB 1.024 30.850 29.700 0.210 0.000 1.095 42 E HN -0.020 nan 8.360 nan 0.000 0.399 43 P HA -0.109 nan 4.420 nan 0.000 0.253 43 P C -0.691 176.703 177.300 0.156 0.000 1.170 43 P CA 0.613 63.823 63.100 0.184 0.000 0.806 43 P CB 0.099 31.875 31.700 0.128 0.000 0.775 44 F N 3.908 123.852 119.950 -0.011 0.000 2.383 44 F HA 0.445 4.969 4.527 -0.005 0.000 0.287 44 F C 0.764 176.556 175.800 -0.013 0.000 1.069 44 F CA 0.880 58.911 58.000 0.052 0.000 1.402 44 F CB 0.476 39.578 39.000 0.170 0.000 1.116 44 F HN 0.352 nan 8.300 nan 0.000 0.549 45 A N -0.976 121.859 122.820 0.024 0.000 2.522 45 A HA 0.642 4.961 4.320 -0.003 0.000 0.291 45 A C -1.197 176.285 177.584 -0.169 0.000 1.039 45 A CA -0.192 51.794 52.037 -0.086 0.000 0.643 45 A CB 0.428 19.423 19.000 -0.009 0.000 1.310 45 A HN 0.072 nan 8.150 nan 0.000 0.436 46 S N -1.088 114.488 115.700 -0.207 0.000 2.543 46 S HA 0.889 5.358 4.470 -0.003 0.000 0.274 46 S C -0.220 174.236 174.600 -0.240 0.000 1.149 46 S CA -0.195 57.801 58.200 -0.341 0.000 0.866 46 S CB 1.631 64.531 63.200 -0.500 0.000 1.111 46 S HN 2.327 nan 8.310 nan 0.000 0.457 47 G N 0.832 109.472 108.800 -0.267 0.000 2.600 47 G HA2 0.700 4.659 3.960 -0.003 0.000 0.293 47 G HA3 0.700 4.659 3.960 -0.003 0.000 0.293 47 G C -2.217 172.581 174.900 -0.169 0.000 1.408 47 G CA -0.776 44.219 45.100 -0.175 0.000 0.782 47 G HN 0.562 nan 8.290 nan 0.000 0.482 48 K N -0.088 120.242 120.400 -0.117 0.000 2.385 48 K HA 0.630 4.948 4.320 -0.003 0.000 0.248 48 K C -0.158 176.389 176.600 -0.089 0.000 0.955 48 K CA -0.687 55.544 56.287 -0.094 0.000 0.816 48 K CB 2.212 34.674 32.500 -0.063 0.000 1.250 48 K HN 0.747 nan 8.250 nan 0.000 0.434 49 T N -1.370 113.129 114.554 -0.092 0.000 2.904 49 T HA 0.192 4.540 4.350 -0.003 0.000 0.290 49 T C 0.642 175.303 174.700 -0.066 0.000 1.018 49 T CA -0.718 61.323 62.100 -0.098 0.000 1.075 49 T CB 1.400 70.192 68.868 -0.126 0.000 0.986 49 T HN 0.519 nan 8.240 nan 0.000 0.523 50 S N 0.666 116.327 115.700 -0.064 0.000 2.686 50 S HA 0.239 4.707 4.470 -0.003 0.000 0.270 50 S C 1.233 175.814 174.600 -0.031 0.000 1.194 50 S CA -0.621 57.559 58.200 -0.035 0.000 0.990 50 S CB 0.643 63.833 63.200 -0.016 0.000 1.029 50 S HN 0.711 nan 8.310 nan 0.000 0.560 51 E N 0.774 120.966 120.200 -0.015 0.000 2.219 51 E HA -0.106 4.242 4.350 -0.003 0.000 0.198 51 E C 2.001 178.595 176.600 -0.010 0.000 0.998 51 E CA 1.629 58.025 56.400 -0.008 0.000 0.818 51 E CB -0.546 29.153 29.700 -0.001 0.000 0.741 51 E HN 0.710 nan 8.360 nan 0.000 0.477 52 S N -1.708 113.984 115.700 -0.013 0.000 2.556 52 S HA 0.233 4.702 4.470 -0.003 0.000 0.216 52 S C 1.447 176.023 174.600 -0.041 0.000 0.970 52 S CA 0.820 59.011 58.200 -0.015 0.000 0.912 52 S CB 0.617 63.820 63.200 0.005 0.000 0.790 52 S HN 0.262 nan 8.310 nan 0.000 0.504 53 G N 0.372 109.135 108.800 -0.061 0.000 2.175 53 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.244 53 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.244 53 G C -0.265 174.558 174.900 -0.128 0.000 0.982 53 G CA 0.112 45.155 45.100 -0.094 0.000 0.641 53 G HN 0.612 nan 8.290 nan 0.000 0.527 54 E N -0.755 119.360 120.200 -0.141 0.000 2.227 54 E HA 0.753 5.101 4.350 -0.003 0.000 0.268 54 E C -0.812 175.612 176.600 -0.293 0.000 0.990 54 E CA -0.948 55.302 56.400 -0.250 0.000 0.856 54 E CB 2.224 31.722 29.700 -0.337 0.000 1.159 54 E HN 0.282 nan 8.360 nan 0.000 0.401 55 L N 2.277 123.261 121.223 -0.398 0.000 2.555 55 L HA 0.341 4.679 4.340 -0.003 0.000 0.264 55 L C -1.783 174.888 176.870 -0.332 0.000 0.972 55 L CA -0.092 54.560 54.840 -0.312 0.000 0.876 55 L CB 0.827 42.774 42.059 -0.187 0.000 1.216 55 L HN 0.620 nan 8.230 nan 0.000 0.415 56 H N 2.410 121.441 119.070 -0.065 0.000 2.812 56 H HA 0.827 5.381 4.556 -0.003 0.000 0.355 56 H C 0.861 176.149 175.328 -0.067 0.000 1.207 56 H CA -0.556 55.453 56.048 -0.065 0.000 1.217 56 H CB 1.595 31.325 29.762 -0.053 0.000 1.874 56 H HN 0.675 nan 8.280 nan 0.000 0.581 57 G N -0.264 108.600 108.800 0.106 0.000 2.148 57 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.254 57 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.254 57 G C 0.844 175.730 174.900 -0.022 0.000 0.981 57 G CA 0.572 45.684 45.100 0.020 0.000 0.670 57 G HN 0.487 nan 8.290 nan 0.000 0.528 58 L N -0.146 121.055 121.223 -0.036 0.000 1.961 58 L HA 0.039 4.378 4.340 -0.003 0.000 0.210 58 L C 2.030 178.866 176.870 -0.056 0.000 1.072 58 L CA 2.346 57.153 54.840 -0.056 0.000 0.749 58 L CB -0.712 41.307 42.059 -0.068 0.000 0.889 58 L HN 0.552 nan 8.230 nan 0.000 0.432 59 T N -4.365 110.155 114.554 -0.056 0.000 2.565 59 T HA 0.356 4.704 4.350 -0.003 0.000 0.266 59 T C -0.536 174.157 174.700 -0.012 0.000 0.905 59 T CA -0.514 61.572 62.100 -0.024 0.000 1.122 59 T CB 2.071 71.003 68.868 0.107 0.000 1.437 59 T HN -0.101 nan 8.240 nan 0.000 0.506 60 T N -0.203 114.386 114.554 0.058 0.000 2.903 60 T HA 0.379 4.728 4.350 -0.003 0.000 0.299 60 T C 0.697 175.491 174.700 0.157 0.000 1.093 60 T CA -0.462 61.684 62.100 0.076 0.000 1.002 60 T CB 2.033 70.930 68.868 0.048 0.000 1.127 60 T HN 0.763 nan 8.240 nan 0.000 0.488 61 E N 1.181 121.461 120.200 0.134 0.000 2.219 61 E HA -0.191 4.157 4.350 -0.003 0.000 0.198 61 E C 1.162 177.880 176.600 0.196 0.000 0.998 61 E CA 2.062 58.571 56.400 0.181 0.000 0.818 61 E CB 0.252 30.025 29.700 0.123 0.000 0.741 61 E HN 0.593 nan 8.360 nan 0.000 0.477 62 E N -0.278 120.017 120.200 0.158 0.000 2.102 62 E HA -0.057 4.292 4.350 -0.003 0.000 0.190 62 E C 1.788 178.486 176.600 0.164 0.000 0.971 62 E CA 0.759 57.240 56.400 0.135 0.000 0.821 62 E CB -0.269 29.484 29.700 0.089 0.000 0.777 62 E HN 0.225 nan 8.360 nan 0.000 0.460 63 Q N -0.375 119.540 119.800 0.192 0.000 2.245 63 Q HA -0.016 4.322 4.340 -0.003 0.000 0.201 63 Q C 0.005 176.275 176.000 0.451 0.000 0.955 63 Q CA 0.359 56.290 55.803 0.213 0.000 0.870 63 Q CB 0.137 28.925 28.738 0.083 0.000 0.945 63 Q HN 0.242 nan 8.270 nan 0.000 0.461 64 F N 3.053 123.173 119.950 0.284 0.000 2.669 64 F HA 0.153 4.679 4.527 -0.002 0.000 0.353 64 F C 0.152 176.056 175.800 0.173 0.000 1.192 64 F CA -1.192 56.968 58.000 0.267 0.000 1.317 64 F CB -0.581 38.489 39.000 0.117 0.000 1.652 64 F HN -0.183 nan 8.300 nan 0.000 0.608 65 V N -0.167 119.855 119.914 0.181 0.000 3.546 65 V HA 0.230 4.348 4.120 -0.003 0.000 0.296 65 V C 0.568 176.624 176.094 -0.063 0.000 1.082 65 V CA -1.076 61.255 62.300 0.052 0.000 1.086 65 V CB 0.226 32.116 31.823 0.112 0.000 1.174 65 V HN 0.422 nan 8.190 nan 0.000 0.464 66 E N 0.542 120.709 120.200 -0.055 0.000 2.409 66 E HA 0.535 4.883 4.350 -0.003 0.000 0.257 66 E C 0.315 176.888 176.600 -0.046 0.000 1.150 66 E CA 0.461 56.821 56.400 -0.067 0.000 0.942 66 E CB 0.461 30.136 29.700 -0.043 0.000 0.979 66 E HN 1.263 nan 8.360 nan 0.000 0.447 67 G N 0.193 108.950 108.800 -0.071 0.000 2.359 67 G HA2 0.200 4.159 3.960 -0.003 0.000 0.293 67 G HA3 0.200 4.159 3.960 -0.003 0.000 0.293 67 G C -1.595 173.172 174.900 -0.221 0.000 1.300 67 G CA -1.113 43.860 45.100 -0.212 0.000 0.888 67 G HN 0.350 nan 8.290 nan 0.000 0.541 68 I N 0.878 121.246 120.570 -0.336 0.000 2.321 68 I HA 0.537 4.705 4.170 -0.003 0.000 0.291 68 I C -0.844 175.060 176.117 -0.355 0.000 0.998 68 I CA -0.545 60.609 61.300 -0.243 0.000 1.227 68 I CB 1.152 39.062 38.000 -0.151 0.000 1.368 68 I HN 0.430 nan 8.210 nan 0.000 0.466 69 Y N 5.102 125.163 120.300 -0.399 0.000 2.468 69 Y HA 0.537 5.085 4.550 -0.002 0.000 0.342 69 Y C -0.076 175.628 175.900 -0.326 0.000 1.021 69 Y CA -0.919 56.955 58.100 -0.376 0.000 1.079 69 Y CB 1.872 39.927 38.460 -0.674 0.000 1.226 69 Y HN 0.350 nan 8.280 nan 0.000 0.460 70 K N 2.084 122.467 120.400 -0.028 0.000 2.502 70 K HA 0.666 4.985 4.320 -0.003 0.000 0.254 70 K C -2.102 174.514 176.600 0.027 0.000 0.947 70 K CA -0.516 55.665 56.287 -0.177 0.000 0.834 70 K CB 1.195 33.185 32.500 -0.850 0.000 1.112 70 K HN 0.527 nan 8.250 nan 0.000 0.427 71 V N 3.735 123.704 119.914 0.093 0.000 2.407 71 V HA 0.273 4.392 4.120 -0.003 0.000 0.278 71 V C -0.311 175.808 176.094 0.042 0.000 1.037 71 V CA -0.549 61.809 62.300 0.096 0.000 0.900 71 V CB 1.279 33.184 31.823 0.137 0.000 0.983 71 V HN 0.831 nan 8.190 nan 0.000 0.459 72 E N 4.593 124.818 120.200 0.042 0.000 2.158 72 E HA 0.612 4.961 4.350 -0.003 0.000 0.271 72 E C -1.275 175.325 176.600 0.001 0.000 0.911 72 E CA -0.535 55.844 56.400 -0.035 0.000 0.767 72 E CB 1.420 31.097 29.700 -0.039 0.000 1.120 72 E HN 0.623 nan 8.360 nan 0.000 0.405 73 I N 3.265 123.820 120.570 -0.026 0.000 2.406 73 I HA 0.173 4.341 4.170 -0.003 0.000 0.290 73 I C -0.463 175.658 176.117 0.007 0.000 0.999 73 I CA -0.841 60.437 61.300 -0.037 0.000 1.124 73 I CB 1.717 39.648 38.000 -0.114 0.000 1.289 73 I HN 0.509 nan 8.210 nan 0.000 0.441 74 D N 4.424 124.842 120.400 0.029 0.000 2.619 74 D HA 0.027 4.666 4.640 -0.003 0.000 0.224 74 D C 1.503 177.842 176.300 0.064 0.000 1.133 74 D CA -0.095 53.949 54.000 0.073 0.000 1.017 74 D CB 0.532 41.387 40.800 0.091 0.000 1.077 74 D HN 0.698 nan 8.370 nan 0.000 0.503 75 T N 0.110 114.702 114.554 0.063 0.000 2.652 75 T HA -0.267 4.082 4.350 -0.003 0.000 0.267 75 T C 1.866 176.724 174.700 0.263 0.000 1.039 75 T CA 1.287 63.459 62.100 0.120 0.000 1.153 75 T CB -0.215 68.735 68.868 0.137 0.000 0.863 75 T HN 0.306 nan 8.240 nan 0.000 0.428 76 K N 0.692 121.235 120.400 0.237 0.000 1.998 76 K HA -0.226 4.092 4.320 -0.003 0.000 0.228 76 K C 2.681 179.399 176.600 0.196 0.000 1.053 76 K CA 2.097 58.516 56.287 0.219 0.000 0.988 76 K CB -0.830 31.743 32.500 0.121 0.000 0.735 76 K HN 0.343 nan 8.250 nan 0.000 0.448 77 S N -0.573 115.206 115.700 0.131 0.000 2.399 77 S HA -0.255 4.213 4.470 -0.003 0.000 0.235 77 S C 1.667 176.306 174.600 0.065 0.000 1.063 77 S CA 1.871 60.125 58.200 0.091 0.000 1.070 77 S CB -0.555 62.691 63.200 0.076 0.000 0.904 77 S HN 0.483 nan 8.310 nan 0.000 0.456 78 Y N 0.006 120.258 120.300 -0.080 0.000 2.181 78 Y HA -0.179 4.370 4.550 -0.003 0.000 0.288 78 Y C 1.765 177.532 175.900 -0.221 0.000 1.146 78 Y CA 1.638 59.605 58.100 -0.223 0.000 1.164 78 Y CB -0.438 37.783 38.460 -0.398 0.000 0.982 78 Y HN 0.366 nan 8.280 nan 0.000 0.515 79 W N 0.468 121.755 121.300 -0.021 0.000 2.453 79 W HA 0.009 4.667 4.660 -0.003 0.000 0.289 79 W C 2.393 178.868 176.519 -0.073 0.000 1.215 79 W CA 0.727 58.047 57.345 -0.042 0.000 1.297 79 W CB -0.091 29.427 29.460 0.097 0.000 1.113 79 W HN -0.197 nan 8.180 nan 0.000 0.551 80 K N 0.295 120.790 120.400 0.158 0.000 2.031 80 K HA -0.064 4.254 4.320 -0.003 0.000 0.205 80 K C 2.260 178.867 176.600 0.012 0.000 1.049 80 K CA 1.256 57.594 56.287 0.086 0.000 0.939 80 K CB -0.574 31.972 32.500 0.077 0.000 0.717 80 K HN 0.069 nan 8.250 nan 0.000 0.438 81 A N 1.599 124.392 122.820 -0.045 0.000 1.986 81 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 81 A C 1.857 179.368 177.584 -0.122 0.000 1.171 81 A CA 1.577 53.556 52.037 -0.096 0.000 0.640 81 A CB -0.404 18.510 19.000 -0.142 0.000 0.811 81 A HN 0.353 nan 8.150 nan 0.000 0.451 82 L N -4.326 116.810 121.223 -0.145 0.000 2.818 82 L HA 0.647 4.986 4.340 -0.003 0.000 0.243 82 L C 0.915 177.788 176.870 0.005 0.000 1.185 82 L CA 0.875 55.653 54.840 -0.103 0.000 0.988 82 L CB -0.093 41.818 42.059 -0.245 0.000 1.292 82 L HN 0.644 nan 8.230 nan 0.000 0.519 83 G N 0.277 109.095 108.800 0.029 0.000 2.157 83 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.239 83 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.239 83 G C -0.184 174.762 174.900 0.076 0.000 0.982 83 G CA 0.278 45.407 45.100 0.049 0.000 0.650 83 G HN 0.334 nan 8.290 nan 0.000 0.527 84 I N 1.266 121.908 120.570 0.120 0.000 2.474 84 I HA 0.583 4.751 4.170 -0.003 0.000 0.294 84 I C 0.577 176.775 176.117 0.136 0.000 1.005 84 I CA -0.626 60.751 61.300 0.128 0.000 1.113 84 I CB 2.163 40.263 38.000 0.167 0.000 1.289 84 I HN 0.213 nan 8.210 nan 0.000 0.436 85 S N 7.249 123.003 115.700 0.090 0.000 2.409 85 S HA 0.574 5.043 4.470 -0.003 0.000 0.308 85 S C -2.498 172.115 174.600 0.022 0.000 1.080 85 S CA -1.131 57.110 58.200 0.068 0.000 1.081 85 S CB 0.102 63.336 63.200 0.058 0.000 1.009 85 S HN 0.253 nan 8.310 nan 0.000 0.502 86 P HA 0.247 nan 4.420 nan 0.000 0.276 86 P C 0.470 177.580 177.300 -0.317 0.000 1.244 86 P CA -0.777 62.193 63.100 -0.216 0.000 0.801 86 P CB 0.363 32.051 31.700 -0.020 0.000 1.006 87 F N 1.109 120.520 119.950 -0.898 0.000 2.102 87 F HA -0.103 4.423 4.527 -0.003 0.000 0.298 87 F C 0.824 176.362 175.800 -0.437 0.000 1.105 87 F CA 1.416 58.895 58.000 -0.868 0.000 1.239 87 F CB -0.663 37.433 39.000 -1.507 0.000 0.991 87 F HN 0.338 nan 8.300 nan 0.000 0.474 88 H N 0.199 119.074 119.070 -0.324 0.000 2.511 88 H HA 0.164 4.719 4.556 -0.002 0.000 0.346 88 H C 1.192 176.408 175.328 -0.187 0.000 1.128 88 H CA -0.309 55.586 56.048 -0.255 0.000 1.342 88 H CB 0.821 30.659 29.762 0.126 0.000 1.470 88 H HN 0.069 nan 8.280 nan 0.000 0.546 89 E N 1.638 121.766 120.200 -0.121 0.000 2.028 89 E HA -0.063 4.285 4.350 -0.003 0.000 0.190 89 E C 0.565 177.152 176.600 -0.021 0.000 0.984 89 E CA 1.221 57.543 56.400 -0.129 0.000 0.800 89 E CB 0.146 29.729 29.700 -0.195 0.000 0.758 89 E HN 0.721 nan 8.360 nan 0.000 0.448 90 H N -2.037 117.046 119.070 0.021 0.000 3.015 90 H HA 0.749 5.303 4.556 -0.002 0.000 0.282 90 H C -1.097 174.165 175.328 -0.110 0.000 1.508 90 H CA -1.126 54.904 56.048 -0.030 0.000 1.209 90 H CB 1.213 30.950 29.762 -0.043 0.000 1.869 90 H HN -0.003 nan 8.280 nan 0.000 0.591 91 A N 0.834 123.654 122.820 -0.001 0.000 2.357 91 A HA 0.405 4.723 4.320 -0.003 0.000 0.295 91 A C -0.703 176.884 177.584 0.004 0.000 1.121 91 A CA -0.554 51.303 52.037 -0.299 0.000 0.742 91 A CB 1.313 19.840 19.000 -0.788 0.000 1.181 91 A HN 0.675 nan 8.150 nan 0.000 0.454 92 E N 1.896 122.169 120.200 0.122 0.000 2.183 92 E HA 0.621 4.969 4.350 -0.003 0.000 0.271 92 E C -1.476 175.185 176.600 0.102 0.000 0.919 92 E CA -0.508 55.944 56.400 0.087 0.000 0.781 92 E CB 1.756 31.528 29.700 0.120 0.000 1.140 92 E HN 0.385 nan 8.360 nan 0.000 0.402 93 V N 4.863 124.839 119.914 0.103 0.000 2.409 93 V HA 0.335 4.453 4.120 -0.003 0.000 0.291 93 V C -0.654 175.580 176.094 0.234 0.000 1.020 93 V CA -0.796 61.617 62.300 0.189 0.000 0.848 93 V CB 1.649 33.600 31.823 0.214 0.000 0.990 93 V HN 0.504 nan 8.190 nan 0.000 0.430 94 V N 6.894 126.951 119.914 0.238 0.000 2.384 94 V HA 0.685 4.804 4.120 -0.003 0.000 0.287 94 V C -0.469 175.819 176.094 0.324 0.000 1.020 94 V CA -0.422 62.005 62.300 0.211 0.000 0.850 94 V CB 1.036 32.954 31.823 0.158 0.000 0.987 94 V HN 0.810 nan 8.190 nan 0.000 0.436 95 F N 1.418 121.455 119.950 0.145 0.000 2.685 95 F HA 0.740 5.266 4.527 -0.001 0.000 0.315 95 F C -0.380 175.492 175.800 0.121 0.000 1.126 95 F CA -1.049 57.023 58.000 0.121 0.000 0.950 95 F CB 1.546 40.609 39.000 0.104 0.000 1.360 95 F HN 0.157 nan 8.300 nan 0.000 0.469 96 T N 2.074 116.747 114.554 0.199 0.000 2.743 96 T HA 0.719 5.067 4.350 -0.003 0.000 0.293 96 T C -0.209 174.615 174.700 0.205 0.000 0.945 96 T CA -0.065 62.093 62.100 0.096 0.000 1.030 96 T CB 0.532 69.462 68.868 0.103 0.000 0.912 96 T HN 0.905 nan 8.240 nan 0.000 0.483 97 A N 3.691 126.513 122.820 0.004 0.000 2.330 97 A HA 0.651 4.970 4.320 -0.003 0.000 0.329 97 A C 0.708 178.196 177.584 -0.160 0.000 1.135 97 A CA -0.867 51.054 52.037 -0.193 0.000 0.817 97 A CB 0.440 19.030 19.000 -0.685 0.000 1.269 97 A HN 0.878 nan 8.150 nan 0.000 0.469 98 N N 0.691 119.338 118.700 -0.088 0.000 2.686 98 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 98 N C 0.355 175.877 175.510 0.020 0.000 1.082 98 N CA 1.190 54.236 53.050 -0.008 0.000 0.725 98 N CB -0.647 37.755 38.487 -0.142 0.000 1.009 98 N HN 0.908 nan 8.380 nan 0.000 0.545 99 D N -0.530 119.900 120.400 0.049 0.000 2.219 99 D HA -0.074 4.565 4.640 -0.003 0.000 0.205 99 D C 0.552 176.876 176.300 0.039 0.000 0.970 99 D CA 0.905 54.927 54.000 0.036 0.000 0.851 99 D CB -0.255 40.566 40.800 0.035 0.000 0.943 99 D HN 0.207 nan 8.370 nan 0.000 0.488 100 S N -0.135 115.597 115.700 0.053 0.000 2.562 100 S HA 0.557 5.025 4.470 -0.003 0.000 0.246 100 S C 0.656 175.280 174.600 0.041 0.000 1.056 100 S CA -0.202 58.023 58.200 0.041 0.000 1.042 100 S CB 0.617 63.842 63.200 0.041 0.000 0.822 100 S HN 0.771 nan 8.310 nan 0.000 0.465 101 G N 2.876 111.703 108.800 0.044 0.000 2.662 101 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.686 101 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.686 101 G C -3.305 171.637 174.900 0.071 0.000 1.271 101 G CA -1.407 43.720 45.100 0.046 0.000 0.816 101 G HN 0.084 nan 8.290 nan 0.000 0.608 102 P HA 0.032 nan 4.420 nan 0.000 0.257 102 P C 0.144 177.535 177.300 0.152 0.000 1.153 102 P CA 0.789 63.963 63.100 0.124 0.000 0.762 102 P CB 0.267 32.033 31.700 0.110 0.000 0.743 103 R N 3.094 123.760 120.500 0.278 0.000 3.018 103 R HA 0.552 4.891 4.340 -0.003 0.000 0.243 103 R C 0.259 176.637 176.300 0.131 0.000 1.315 103 R CA -1.056 55.080 56.100 0.060 0.000 1.039 103 R CB 1.395 31.515 30.300 -0.300 0.000 1.315 103 R HN 0.400 nan 8.270 nan 0.000 0.492 104 R N 1.232 121.654 120.500 -0.131 0.000 2.393 104 R HA 0.361 4.700 4.340 -0.003 0.000 0.315 104 R C -1.053 175.139 176.300 -0.180 0.000 0.952 104 R CA -0.538 55.564 56.100 0.004 0.000 0.842 104 R CB 0.952 31.250 30.300 -0.004 0.000 1.163 104 R HN 0.486 nan 8.270 nan 0.000 0.450 105 Y N 0.485 120.803 120.300 0.029 0.000 2.341 105 Y HA 0.319 4.867 4.550 -0.002 0.000 0.337 105 Y C 0.470 176.313 175.900 -0.095 0.000 1.014 105 Y CA -0.520 57.548 58.100 -0.052 0.000 1.111 105 Y CB 2.218 40.641 38.460 -0.060 0.000 1.194 105 Y HN 0.336 nan 8.280 nan 0.000 0.462 106 T N 5.127 119.687 114.554 0.011 0.000 2.934 106 T HA 0.472 4.820 4.350 -0.003 0.000 0.328 106 T C -0.384 174.284 174.700 -0.053 0.000 1.068 106 T CA -0.429 61.653 62.100 -0.030 0.000 1.018 106 T CB -0.052 68.794 68.868 -0.036 0.000 1.009 106 T HN 0.375 nan 8.240 nan 0.000 0.471 107 I N 3.243 123.776 120.570 -0.063 0.000 2.312 107 I HA 0.580 4.749 4.170 -0.003 0.000 0.291 107 I C 0.491 176.577 176.117 -0.051 0.000 1.031 107 I CA -0.296 60.964 61.300 -0.066 0.000 1.293 107 I CB 0.815 38.776 38.000 -0.064 0.000 1.403 107 I HN 0.638 nan 8.210 nan 0.000 0.484 108 A N 5.522 128.320 122.820 -0.036 0.000 2.355 108 A HA 0.946 5.265 4.320 -0.003 0.000 0.324 108 A C -0.683 176.893 177.584 -0.013 0.000 1.117 108 A CA -0.576 51.441 52.037 -0.034 0.000 0.785 108 A CB 1.457 20.445 19.000 -0.021 0.000 1.254 108 A HN 0.727 nan 8.150 nan 0.000 0.453 109 A N 1.198 124.006 122.820 -0.021 0.000 2.343 109 A HA 0.630 4.948 4.320 -0.003 0.000 0.308 109 A C -1.171 176.427 177.584 0.024 0.000 1.092 109 A CA -0.417 51.627 52.037 0.011 0.000 0.751 109 A CB 0.978 19.954 19.000 -0.040 0.000 1.203 109 A HN 1.564 nan 8.150 nan 0.000 0.452 110 L N 3.874 125.145 121.223 0.081 0.000 2.262 110 L HA 0.678 5.016 4.340 -0.003 0.000 0.288 110 L C -1.155 175.821 176.870 0.176 0.000 1.035 110 L CA -0.098 54.800 54.840 0.096 0.000 0.820 110 L CB 0.418 42.529 42.059 0.087 0.000 1.204 110 L HN 0.583 nan 8.230 nan 0.000 0.424 111 L N 3.985 125.333 121.223 0.208 0.000 2.325 111 L HA 0.730 5.069 4.340 -0.003 0.000 0.278 111 L C 0.225 177.429 176.870 0.557 0.000 1.023 111 L CA -0.320 54.762 54.840 0.403 0.000 0.811 111 L CB 1.710 44.019 42.059 0.418 0.000 1.249 111 L HN 0.540 nan 8.230 nan 0.000 0.431 112 S N 0.832 116.781 115.700 0.415 0.000 2.599 112 S HA 0.488 4.956 4.470 -0.003 0.000 0.287 112 S C -1.996 172.432 174.600 -0.288 0.000 1.105 112 S CA -0.971 57.269 58.200 0.066 0.000 0.899 112 S CB 2.282 65.529 63.200 0.077 0.000 1.100 112 S HN 0.423 nan 8.310 nan 0.000 0.482 113 P HA -0.087 nan 4.420 nan 0.000 0.216 113 P C 0.200 177.266 177.300 -0.389 0.000 1.150 113 P CA 1.502 64.104 63.100 -0.830 0.000 0.837 113 P CB 0.039 31.336 31.700 -0.673 0.000 0.786 114 Y N -1.417 118.786 120.300 -0.162 0.000 2.636 114 Y HA 0.468 5.017 4.550 -0.002 0.000 0.260 114 Y C 0.665 176.559 175.900 -0.009 0.000 1.177 114 Y CA -0.088 57.924 58.100 -0.147 0.000 1.209 114 Y CB 0.631 38.952 38.460 -0.231 0.000 1.166 114 Y HN -0.140 nan 8.280 nan 0.000 0.531 115 S N -0.035 115.819 115.700 0.256 0.000 2.542 115 S HA 0.574 5.043 4.470 -0.003 0.000 0.276 115 S C -1.961 172.850 174.600 0.352 0.000 1.148 115 S CA -0.573 57.789 58.200 0.270 0.000 0.886 115 S CB 0.709 63.987 63.200 0.129 0.000 1.109 115 S HN 0.179 nan 8.310 nan 0.000 0.458 116 Y N 0.595 120.986 120.300 0.151 0.000 2.544 116 Y HA 0.835 5.384 4.550 -0.003 0.000 0.342 116 Y C -0.723 175.204 175.900 0.046 0.000 1.062 116 Y CA -0.865 57.287 58.100 0.087 0.000 1.023 116 Y CB 1.079 39.562 38.460 0.039 0.000 1.308 116 Y HN 0.591 nan 8.280 nan 0.000 0.457 117 S N 1.819 117.696 115.700 0.294 0.000 2.570 117 S HA 0.822 5.291 4.470 -0.003 0.000 0.286 117 S C -1.205 173.524 174.600 0.216 0.000 1.099 117 S CA -0.229 58.070 58.200 0.165 0.000 0.913 117 S CB 2.043 65.294 63.200 0.084 0.000 1.085 117 S HN 1.233 nan 8.310 nan 0.000 0.480 118 T N 1.293 115.945 114.554 0.163 0.000 2.912 118 T HA 0.743 5.091 4.350 -0.003 0.000 0.299 118 T C -0.726 174.013 174.700 0.065 0.000 1.052 118 T CA -0.130 62.041 62.100 0.118 0.000 0.996 118 T CB 1.456 70.414 68.868 0.150 0.000 1.070 118 T HN 1.256 nan 8.240 nan 0.000 0.465 119 T N 0.978 115.552 114.554 0.034 0.000 2.906 119 T HA 0.873 5.222 4.350 -0.003 0.000 0.295 119 T C -0.660 174.033 174.700 -0.012 0.000 1.075 119 T CA -0.807 61.301 62.100 0.013 0.000 1.005 119 T CB 1.687 70.559 68.868 0.007 0.000 1.136 119 T HN 0.970 nan 8.240 nan 0.000 0.498 120 A N 1.227 124.031 122.820 -0.027 0.000 2.355 120 A HA 0.774 5.093 4.320 -0.003 0.000 0.317 120 A C -0.925 176.627 177.584 -0.054 0.000 1.094 120 A CA -0.812 51.190 52.037 -0.058 0.000 0.764 120 A CB 1.695 20.661 19.000 -0.058 0.000 1.230 120 A HN 0.951 nan 8.150 nan 0.000 0.448 121 V N 3.205 123.077 119.914 -0.069 0.000 2.409 121 V HA 0.434 4.552 4.120 -0.003 0.000 0.290 121 V C -0.451 175.568 176.094 -0.125 0.000 1.017 121 V CA -0.442 61.814 62.300 -0.074 0.000 0.841 121 V CB 1.293 33.084 31.823 -0.054 0.000 1.003 121 V HN 0.712 nan 8.190 nan 0.000 0.426 122 V N 3.541 123.357 119.914 -0.162 0.000 2.630 122 V HA 0.799 4.918 4.120 -0.003 0.000 0.305 122 V C 0.186 176.148 176.094 -0.220 0.000 1.046 122 V CA -0.261 61.854 62.300 -0.308 0.000 0.934 122 V CB 1.996 33.587 31.823 -0.387 0.000 1.003 122 V HN 0.848 nan 8.190 nan 0.000 0.451 123 T N 1.909 116.311 114.554 -0.253 0.000 2.868 123 T HA 0.349 4.697 4.350 -0.003 0.000 0.306 123 T C -0.866 173.758 174.700 -0.127 0.000 1.224 123 T CA -0.628 61.384 62.100 -0.146 0.000 1.012 123 T CB 1.827 70.636 68.868 -0.099 0.000 1.221 123 T HN 0.648 nan 8.240 nan 0.000 0.499 124 N N 2.265 120.922 118.700 -0.072 0.000 2.472 124 N HA 0.256 4.995 4.740 -0.003 0.000 0.277 124 N C -1.716 173.785 175.510 -0.016 0.000 1.081 124 N CA -1.426 51.601 53.050 -0.038 0.000 0.973 124 N CB 1.795 40.266 38.487 -0.027 0.000 1.105 124 N HN 0.322 nan 8.380 nan 0.000 0.470 125 P HA -0.093 nan 4.420 nan 0.000 0.216 125 P C 0.157 177.462 177.300 0.008 0.000 1.150 125 P CA 1.911 65.022 63.100 0.017 0.000 0.843 125 P CB 0.331 32.053 31.700 0.037 0.000 0.787 126 K N 0.000 120.403 120.400 0.006 0.000 2.780 126 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 126 K CA 0.000 56.289 56.287 0.003 0.000 0.838 126 K CB 0.000 32.505 32.500 0.007 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543