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 1etb_1_2 DATA FIRST_RESID 9 DATA SEQUENCE KCPLMVKVLD AVRGSPAINV AVHVFRKAAD DTWEPFASGK TSESGELHGL DATA SEQUENCE TTEEEFVEGI YKVEIDTKSY WKALGISPFH EHAEVVFTAN DSGPRRYTIA DATA SEQUENCE TLLSPYSYST TAVVTNP 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 0.000 176.602 176.600 0.003 0.000 0.988 9 K CA 0.000 56.289 56.287 0.003 0.000 0.838 9 K CB 0.000 32.509 32.500 0.015 0.000 1.064 10 C N 6.312 125.614 119.300 0.004 0.000 2.356 10 C HA 0.740 5.201 4.460 0.000 0.000 0.324 10 C C -1.605 173.376 174.990 -0.016 0.000 1.167 10 C CA -1.600 57.418 59.018 -0.000 0.000 1.420 10 C CB 1.039 28.801 27.740 0.037 0.000 2.036 10 C HN 0.811 nan 8.230 nan 0.000 0.435 11 P HA 0.122 nan 4.420 nan 0.000 0.227 11 P C -0.197 177.019 177.300 -0.140 0.000 1.161 11 P CA 0.542 63.607 63.100 -0.058 0.000 0.788 11 P CB 0.251 31.922 31.700 -0.048 0.000 0.822 12 L N -0.555 120.520 121.223 -0.246 0.000 2.438 12 L HA 0.597 4.937 4.340 0.000 0.000 0.270 12 L C -1.113 175.667 176.870 -0.150 0.000 0.972 12 L CA -0.815 53.879 54.840 -0.244 0.000 0.831 12 L CB 2.043 43.806 42.059 -0.492 0.000 1.273 12 L HN -0.227 nan 8.230 nan 0.000 0.405 13 M N 4.884 124.413 119.600 -0.118 0.000 2.457 13 M HA 0.695 5.175 4.480 0.000 0.000 0.300 13 M C -1.853 174.346 176.300 -0.168 0.000 1.141 13 M CA -0.729 54.472 55.300 -0.165 0.000 0.901 13 M CB 2.200 34.733 32.600 -0.112 0.000 1.687 13 M HN 0.409 nan 8.290 nan 0.000 0.449 14 V N 3.957 123.738 119.914 -0.221 0.000 2.540 14 V HA 0.547 4.668 4.120 0.000 0.000 0.302 14 V C -0.782 175.201 176.094 -0.186 0.000 1.035 14 V CA -0.744 61.454 62.300 -0.171 0.000 0.873 14 V CB 2.096 33.833 31.823 -0.144 0.000 0.992 14 V HN 0.786 nan 8.190 nan 0.000 0.428 15 K N 3.211 123.529 120.400 -0.137 0.000 2.378 15 K HA 0.842 5.162 4.320 0.000 0.000 0.252 15 K C -1.841 174.694 176.600 -0.109 0.000 0.931 15 K CA -0.502 55.713 56.287 -0.120 0.000 0.794 15 K CB 2.274 34.721 32.500 -0.088 0.000 1.181 15 K HN 0.485 nan 8.250 nan 0.000 0.425 16 V N 5.232 125.072 119.914 -0.124 0.000 2.638 16 V HA 0.492 4.612 4.120 0.000 0.000 0.306 16 V C -0.677 175.333 176.094 -0.140 0.000 1.052 16 V CA -0.913 61.299 62.300 -0.147 0.000 0.885 16 V CB 1.596 33.289 31.823 -0.216 0.000 0.999 16 V HN 0.675 nan 8.190 nan 0.000 0.424 17 L N 2.839 124.000 121.223 -0.103 0.000 2.341 17 L HA 0.673 5.013 4.340 0.000 0.000 0.267 17 L C -0.877 175.966 176.870 -0.045 0.000 1.009 17 L CA -0.611 54.192 54.840 -0.062 0.000 0.819 17 L CB 2.352 44.404 42.059 -0.011 0.000 1.323 17 L HN 0.571 nan 8.230 nan 0.000 0.425 18 D N 1.089 121.490 120.400 0.002 0.000 2.392 18 D HA 0.371 5.011 4.640 0.000 0.000 0.228 18 D C 0.364 176.775 176.300 0.186 0.000 1.074 18 D CA -0.336 53.732 54.000 0.114 0.000 0.838 18 D CB 2.212 43.084 40.800 0.121 0.000 1.067 18 D HN 0.607 nan 8.370 nan 0.000 0.511 19 A N 3.318 126.290 122.820 0.253 0.000 2.208 19 A HA 0.054 4.374 4.320 0.000 0.000 0.209 19 A C 1.832 179.539 177.584 0.205 0.000 1.161 19 A CA 0.342 52.498 52.037 0.197 0.000 0.782 19 A CB 0.160 19.266 19.000 0.178 0.000 0.816 19 A HN 0.481 nan 8.150 nan 0.000 0.477 20 V N -0.489 119.604 119.914 0.299 0.000 2.500 20 V HA -0.064 4.056 4.120 0.000 0.000 0.243 20 V C 2.327 178.534 176.094 0.188 0.000 1.039 20 V CA 1.613 64.063 62.300 0.251 0.000 1.053 20 V CB -0.494 31.535 31.823 0.344 0.000 0.695 20 V HN 0.516 nan 8.190 nan 0.000 0.463 21 R N -0.155 120.463 120.500 0.195 0.000 2.308 21 R HA 0.275 4.616 4.340 0.000 0.000 0.202 21 R C 1.377 177.738 176.300 0.100 0.000 0.898 21 R CA 0.626 56.807 56.100 0.135 0.000 1.046 21 R CB 0.457 30.839 30.300 0.136 0.000 1.026 21 R HN 0.527 nan 8.270 nan 0.000 0.512 22 G N 2.283 111.145 108.800 0.102 0.000 2.314 22 G HA2 -0.287 3.673 3.960 0.000 0.000 0.292 22 G HA3 -0.287 3.673 3.960 0.000 0.000 0.292 22 G C -0.123 174.812 174.900 0.057 0.000 1.059 22 G CA 0.648 45.791 45.100 0.072 0.000 0.982 22 G HN 0.444 nan 8.290 nan 0.000 0.505 23 S N -1.667 114.070 115.700 0.061 0.000 2.651 23 S HA 0.891 5.361 4.470 0.000 0.000 0.279 23 S C -3.137 171.476 174.600 0.023 0.000 1.148 23 S CA -1.672 56.553 58.200 0.043 0.000 0.837 23 S CB 3.012 66.244 63.200 0.053 0.000 1.138 23 S HN 0.082 nan 8.310 nan 0.000 0.478 24 P HA 0.377 nan 4.420 nan 0.000 0.271 24 P C -1.055 176.219 177.300 -0.044 0.000 1.218 24 P CA -0.157 62.926 63.100 -0.027 0.000 0.780 24 P CB 0.317 32.005 31.700 -0.020 0.000 0.901 25 A N 4.293 127.029 122.820 -0.139 0.000 2.316 25 A HA 0.426 4.746 4.320 0.000 0.000 0.311 25 A C 0.095 177.567 177.584 -0.186 0.000 1.339 25 A CA -0.498 51.363 52.037 -0.295 0.000 0.960 25 A CB -0.794 17.766 19.000 -0.733 0.000 1.152 25 A HN 0.453 nan 8.150 nan 0.000 0.547 26 I N 1.808 122.371 120.570 -0.013 0.000 2.428 26 I HA 0.228 4.399 4.170 0.000 0.000 0.296 26 I C 0.791 176.931 176.117 0.039 0.000 0.985 26 I CA -0.465 60.839 61.300 0.007 0.000 1.260 26 I CB 0.997 39.016 38.000 0.030 0.000 1.389 26 I HN 0.778 nan 8.210 nan 0.000 0.484 27 N N 2.877 121.575 118.700 -0.003 0.000 2.758 27 N HA -0.148 4.593 4.740 0.000 0.000 0.248 27 N C -1.079 174.436 175.510 0.010 0.000 1.076 27 N CA 0.312 53.364 53.050 0.002 0.000 0.696 27 N CB -0.714 37.784 38.487 0.019 0.000 0.979 27 N HN 0.330 nan 8.380 nan 0.000 0.550 28 V N 0.401 120.288 119.914 -0.046 0.000 2.432 28 V HA 0.699 4.819 4.120 0.000 0.000 0.275 28 V C 1.006 177.058 176.094 -0.071 0.000 1.043 28 V CA -0.442 61.815 62.300 -0.072 0.000 0.925 28 V CB 1.314 33.009 31.823 -0.214 0.000 0.985 28 V HN 0.423 nan 8.190 nan 0.000 0.466 29 A N 5.261 128.062 122.820 -0.032 0.000 2.401 29 A HA 0.654 4.974 4.320 0.000 0.000 0.259 29 A C -0.391 177.156 177.584 -0.061 0.000 1.103 29 A CA -0.232 51.778 52.037 -0.046 0.000 0.789 29 A CB 0.469 19.495 19.000 0.042 0.000 1.035 29 A HN 0.727 nan 8.150 nan 0.000 0.491 30 V N 4.539 124.351 119.914 -0.169 0.000 2.531 30 V HA 0.375 4.495 4.120 0.000 0.000 0.301 30 V C -0.544 175.337 176.094 -0.355 0.000 1.034 30 V CA -0.591 61.613 62.300 -0.160 0.000 0.865 30 V CB 1.510 33.247 31.823 -0.144 0.000 0.995 30 V HN 0.943 nan 8.190 nan 0.000 0.424 31 H N 2.894 121.885 119.070 -0.132 0.000 2.489 31 H HA 0.641 5.197 4.556 0.000 0.000 0.343 31 H C -1.048 174.062 175.328 -0.364 0.000 1.086 31 H CA -0.460 55.416 56.048 -0.286 0.000 1.198 31 H CB 2.553 32.138 29.762 -0.295 0.000 1.490 31 H HN 0.420 nan 8.280 nan 0.000 0.504 32 V N 4.678 124.387 119.914 -0.341 0.000 2.513 32 V HA 0.384 4.504 4.120 0.000 0.000 0.299 32 V C -0.544 175.369 176.094 -0.303 0.000 1.035 32 V CA -0.603 61.617 62.300 -0.134 0.000 0.889 32 V CB 1.183 33.100 31.823 0.157 0.000 0.988 32 V HN 0.490 nan 8.190 nan 0.000 0.440 33 F N 2.349 122.399 119.950 0.167 0.000 2.588 33 F HA 0.712 5.239 4.527 0.000 0.000 0.314 33 F C 0.057 175.965 175.800 0.179 0.000 1.069 33 F CA -0.820 57.299 58.000 0.198 0.000 0.931 33 F CB 2.026 41.084 39.000 0.096 0.000 1.260 33 F HN 0.304 nan 8.300 nan 0.000 0.465 34 R N 1.862 122.576 120.500 0.356 0.000 2.534 34 R HA 0.385 4.725 4.340 0.000 0.000 0.301 34 R C -0.946 175.364 176.300 0.016 0.000 0.961 34 R CA -0.866 55.167 56.100 -0.110 0.000 0.871 34 R CB 1.573 31.633 30.300 -0.399 0.000 1.170 34 R HN 0.719 nan 8.270 nan 0.000 0.446 35 K N 2.504 122.754 120.400 -0.251 0.000 2.379 35 K HA 0.219 4.539 4.320 0.000 0.000 0.284 35 K C -0.627 175.746 176.600 -0.378 0.000 1.044 35 K CA 0.001 55.919 56.287 -0.615 0.000 0.974 35 K CB 1.010 33.017 32.500 -0.823 0.000 0.962 35 K HN 0.653 nan 8.250 nan 0.000 0.474 36 A N 3.025 125.651 122.820 -0.324 0.000 2.256 36 A HA 0.509 4.829 4.320 0.000 0.000 0.318 36 A C 1.026 178.486 177.584 -0.208 0.000 1.103 36 A CA 0.131 52.048 52.037 -0.200 0.000 0.860 36 A CB 0.872 19.800 19.000 -0.120 0.000 1.182 36 A HN 0.887 nan 8.150 nan 0.000 0.501 37 A N 0.211 122.944 122.820 -0.146 0.000 2.032 37 A HA -0.159 4.161 4.320 0.000 0.000 0.221 37 A C 1.196 178.704 177.584 -0.126 0.000 1.165 37 A CA 2.011 53.973 52.037 -0.125 0.000 0.645 37 A CB -0.616 18.332 19.000 -0.087 0.000 0.807 37 A HN 0.815 nan 8.150 nan 0.000 0.453 38 D N -1.831 118.493 120.400 -0.127 0.000 2.325 38 D HA 0.008 4.648 4.640 0.000 0.000 0.225 38 D C 0.145 176.351 176.300 -0.157 0.000 1.096 38 D CA 0.641 54.571 54.000 -0.117 0.000 0.844 38 D CB -0.248 40.501 40.800 -0.087 0.000 0.925 38 D HN 0.420 nan 8.370 nan 0.000 0.513 39 D N 0.689 120.956 120.400 -0.221 0.000 3.068 39 D HA -0.150 4.490 4.640 0.000 0.000 0.218 39 D C -0.427 175.635 176.300 -0.397 0.000 1.145 39 D CA 1.239 55.055 54.000 -0.306 0.000 0.896 39 D CB -1.278 39.390 40.800 -0.219 0.000 1.105 39 D HN 0.489 nan 8.370 nan 0.000 0.423 40 T N -2.676 111.662 114.554 -0.360 0.000 2.952 40 T HA 0.633 4.983 4.350 0.000 0.000 0.286 40 T C -0.093 174.366 174.700 -0.402 0.000 1.024 40 T CA -0.688 61.216 62.100 -0.327 0.000 1.029 40 T CB 1.240 70.028 68.868 -0.134 0.000 1.094 40 T HN 0.196 nan 8.240 nan 0.000 0.515 41 W N 1.166 122.406 121.300 -0.099 0.000 2.335 41 W HA 0.482 5.142 4.660 -0.000 0.000 0.307 41 W C 0.470 177.018 176.519 0.050 0.000 1.117 41 W CA -0.673 56.620 57.345 -0.086 0.000 1.228 41 W CB 0.798 30.078 29.460 -0.300 0.000 1.240 41 W HN 0.786 nan 8.180 nan 0.000 0.468 42 E N 5.602 126.039 120.200 0.395 0.000 2.134 42 E HA 0.312 4.663 4.350 0.000 0.000 0.278 42 E C -2.170 174.726 176.600 0.494 0.000 0.959 42 E CA -2.538 54.071 56.400 0.348 0.000 0.783 42 E CB 1.169 30.986 29.700 0.196 0.000 1.095 42 E HN -0.010 nan 8.360 nan 0.000 0.399 43 P HA -0.081 nan 4.420 nan 0.000 0.263 43 P C -0.961 176.470 177.300 0.218 0.000 1.175 43 P CA 0.546 63.777 63.100 0.218 0.000 0.761 43 P CB 0.297 32.091 31.700 0.156 0.000 0.794 44 F N 3.070 122.990 119.950 -0.050 0.000 2.495 44 F HA 0.573 5.100 4.527 0.000 0.000 0.272 44 F C 0.046 175.837 175.800 -0.015 0.000 0.919 44 F CA 0.628 58.650 58.000 0.037 0.000 1.178 44 F CB 0.323 39.416 39.000 0.154 0.000 1.030 44 F HN 0.399 nan 8.300 nan 0.000 0.777 45 A N -0.242 122.543 122.820 -0.058 0.000 2.599 45 A HA 0.718 5.038 4.320 0.000 0.000 0.290 45 A C -1.131 176.343 177.584 -0.183 0.000 1.101 45 A CA 0.098 52.029 52.037 -0.176 0.000 0.674 45 A CB 0.803 19.683 19.000 -0.200 0.000 1.277 45 A HN 0.616 nan 8.150 nan 0.000 0.419 46 S N -1.089 114.484 115.700 -0.212 0.000 2.611 46 S HA 0.966 5.436 4.470 0.000 0.000 0.268 46 S C -0.256 174.192 174.600 -0.253 0.000 1.156 46 S CA -0.016 57.991 58.200 -0.321 0.000 0.817 46 S CB 1.033 63.929 63.200 -0.507 0.000 1.122 46 S HN 2.715 nan 8.310 nan 0.000 0.466 47 G N 0.192 108.820 108.800 -0.286 0.000 2.320 47 G HA2 0.523 4.483 3.960 0.000 0.000 0.296 47 G HA3 0.523 4.483 3.960 0.000 0.000 0.296 47 G C -2.432 172.362 174.900 -0.178 0.000 1.306 47 G CA -0.940 44.049 45.100 -0.186 0.000 0.836 47 G HN 0.692 nan 8.290 nan 0.000 0.517 48 K N 0.611 120.938 120.400 -0.121 0.000 2.316 48 K HA 0.590 4.910 4.320 0.000 0.000 0.251 48 K C 0.127 176.675 176.600 -0.088 0.000 0.934 48 K CA -0.653 55.576 56.287 -0.097 0.000 0.802 48 K CB 2.114 34.575 32.500 -0.065 0.000 1.171 48 K HN 0.836 nan 8.250 nan 0.000 0.426 49 T N -0.894 113.603 114.554 -0.095 0.000 2.900 49 T HA 0.061 4.411 4.350 0.000 0.000 0.307 49 T C 0.877 175.541 174.700 -0.059 0.000 1.065 49 T CA -0.606 61.438 62.100 -0.094 0.000 1.105 49 T CB 0.777 69.572 68.868 -0.122 0.000 0.979 49 T HN 0.593 nan 8.240 nan 0.000 0.544 50 S N 1.304 116.977 115.700 -0.045 0.000 2.632 50 S HA 0.252 4.722 4.470 0.000 0.000 0.267 50 S C 1.097 175.687 174.600 -0.016 0.000 1.193 50 S CA -0.784 57.404 58.200 -0.018 0.000 1.003 50 S CB 0.367 63.572 63.200 0.007 0.000 1.073 50 S HN 0.706 nan 8.310 nan 0.000 0.553 51 E N 0.770 120.967 120.200 -0.005 0.000 2.333 51 E HA -0.059 4.291 4.350 0.000 0.000 0.198 51 E C 1.811 178.410 176.600 -0.003 0.000 1.007 51 E CA 1.281 57.680 56.400 -0.002 0.000 0.845 51 E CB -0.513 29.187 29.700 0.001 0.000 0.766 51 E HN 0.738 nan 8.360 nan 0.000 0.507 52 S N -1.426 114.274 115.700 -0.001 0.000 2.572 52 S HA 0.304 4.774 4.470 0.000 0.000 0.228 52 S C 1.385 175.972 174.600 -0.021 0.000 0.963 52 S CA 0.377 58.576 58.200 -0.001 0.000 0.939 52 S CB 0.355 63.566 63.200 0.018 0.000 0.804 52 S HN 0.207 nan 8.310 nan 0.000 0.480 53 G N 0.626 109.400 108.800 -0.042 0.000 2.160 53 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 53 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 53 G C -0.299 174.540 174.900 -0.102 0.000 1.008 53 G CA 0.365 45.416 45.100 -0.081 0.000 0.724 53 G HN 0.635 nan 8.290 nan 0.000 0.514 54 E N -1.001 119.143 120.200 -0.093 0.000 2.263 54 E HA 0.773 5.123 4.350 0.000 0.000 0.264 54 E C -0.524 175.950 176.600 -0.210 0.000 0.923 54 E CA -0.956 55.341 56.400 -0.172 0.000 0.802 54 E CB 2.309 31.924 29.700 -0.141 0.000 1.228 54 E HN 0.107 nan 8.360 nan 0.000 0.417 55 L N 2.555 123.561 121.223 -0.361 0.000 2.441 55 L HA 0.427 4.767 4.340 0.000 0.000 0.270 55 L C -1.446 175.167 176.870 -0.429 0.000 0.973 55 L CA -0.406 54.268 54.840 -0.277 0.000 0.842 55 L CB 1.075 43.018 42.059 -0.194 0.000 1.239 55 L HN 0.725 nan 8.230 nan 0.000 0.406 56 H N 1.689 120.716 119.070 -0.071 0.000 2.812 56 H HA 0.566 5.123 4.556 0.000 0.000 0.355 56 H C 0.718 176.001 175.328 -0.075 0.000 1.207 56 H CA 0.168 56.174 56.048 -0.070 0.000 1.217 56 H CB 1.748 31.475 29.762 -0.058 0.000 1.874 56 H HN 0.712 nan 8.280 nan 0.000 0.581 57 G N 0.405 109.249 108.800 0.074 0.000 2.249 57 G HA2 -0.286 3.674 3.960 0.000 0.000 0.273 57 G HA3 -0.286 3.674 3.960 0.000 0.000 0.273 57 G C 0.694 175.565 174.900 -0.048 0.000 1.036 57 G CA 0.721 45.822 45.100 0.001 0.000 0.824 57 G HN 0.504 nan 8.290 nan 0.000 0.504 58 L N -1.408 119.773 121.223 -0.070 0.000 2.109 58 L HA 0.179 4.519 4.340 0.000 0.000 0.207 58 L C 1.731 178.530 176.870 -0.119 0.000 1.086 58 L CA 1.866 56.648 54.840 -0.097 0.000 0.760 58 L CB 0.004 42.011 42.059 -0.087 0.000 0.910 58 L HN 0.488 nan 8.230 nan 0.000 0.437 59 T N -2.133 112.365 114.554 -0.092 0.000 2.731 59 T HA 0.415 4.765 4.350 0.000 0.000 0.300 59 T C -0.863 173.824 174.700 -0.021 0.000 1.283 59 T CA -0.265 61.799 62.100 -0.060 0.000 1.005 59 T CB 1.724 70.642 68.868 0.084 0.000 1.420 59 T HN 0.163 nan 8.240 nan 0.000 0.503 60 T N -0.856 113.725 114.554 0.046 0.000 2.930 60 T HA 0.556 4.906 4.350 0.000 0.000 0.290 60 T C 0.914 175.701 174.700 0.144 0.000 1.052 60 T CA -0.663 61.476 62.100 0.064 0.000 1.017 60 T CB 1.641 70.538 68.868 0.049 0.000 1.137 60 T HN 0.632 nan 8.240 nan 0.000 0.511 61 E N 0.070 120.346 120.200 0.127 0.000 2.085 61 E HA -0.202 4.148 4.350 0.000 0.000 0.194 61 E C 1.960 178.672 176.600 0.187 0.000 0.994 61 E CA 1.193 57.696 56.400 0.171 0.000 0.801 61 E CB 0.023 29.794 29.700 0.118 0.000 0.743 61 E HN 0.776 nan 8.360 nan 0.000 0.453 62 E N 1.290 121.574 120.200 0.140 0.000 2.051 62 E HA -0.243 4.107 4.350 0.000 0.000 0.192 62 E C 1.550 178.248 176.600 0.164 0.000 0.991 62 E CA 1.422 57.897 56.400 0.125 0.000 0.799 62 E CB 0.062 29.814 29.700 0.087 0.000 0.748 62 E HN 0.357 nan 8.360 nan 0.000 0.449 63 E N -0.701 119.624 120.200 0.209 0.000 2.285 63 E HA -0.072 4.278 4.350 0.000 0.000 0.194 63 E C 0.429 177.302 176.600 0.455 0.000 0.997 63 E CA -0.092 56.481 56.400 0.288 0.000 0.845 63 E CB -0.113 29.741 29.700 0.257 0.000 0.782 63 E HN 0.079 nan 8.360 nan 0.000 0.491 64 F N 3.029 123.128 119.950 0.249 0.000 2.652 64 F HA 0.088 4.615 4.527 0.000 0.000 0.352 64 F C 0.232 176.123 175.800 0.153 0.000 1.259 64 F CA -1.149 56.975 58.000 0.207 0.000 1.249 64 F CB -0.171 38.901 39.000 0.120 0.000 1.628 64 F HN -0.287 nan 8.300 nan 0.000 0.654 65 V N 0.731 120.634 119.914 -0.018 0.000 3.170 65 V HA 0.411 4.531 4.120 0.000 0.000 0.309 65 V C 0.418 176.409 176.094 -0.172 0.000 1.071 65 V CA -1.140 61.124 62.300 -0.059 0.000 1.063 65 V CB 0.867 32.694 31.823 0.008 0.000 1.123 65 V HN 0.435 nan 8.190 nan 0.000 0.464 66 E N 1.026 121.163 120.200 -0.105 0.000 2.467 66 E HA 0.453 4.804 4.350 0.000 0.000 0.264 66 E C 0.391 176.914 176.600 -0.127 0.000 1.020 66 E CA 1.111 57.454 56.400 -0.095 0.000 0.945 66 E CB 0.501 30.175 29.700 -0.043 0.000 0.942 66 E HN 1.261 nan 8.360 nan 0.000 0.449 67 G N 1.435 110.151 108.800 -0.139 0.000 2.356 67 G HA2 0.133 4.093 3.960 0.000 0.000 0.288 67 G HA3 0.133 4.093 3.960 0.000 0.000 0.288 67 G C -1.317 173.402 174.900 -0.302 0.000 1.302 67 G CA -1.080 43.862 45.100 -0.264 0.000 0.887 67 G HN 0.392 nan 8.290 nan 0.000 0.521 68 I N 0.613 120.934 120.570 -0.414 0.000 2.359 68 I HA 0.526 4.696 4.170 0.000 0.000 0.294 68 I C -0.810 175.036 176.117 -0.451 0.000 0.987 68 I CA -0.644 60.478 61.300 -0.297 0.000 1.225 68 I CB 1.361 39.268 38.000 -0.154 0.000 1.366 68 I HN 0.415 nan 8.210 nan 0.000 0.466 69 Y N 4.405 124.476 120.300 -0.382 0.000 2.524 69 Y HA 0.520 5.070 4.550 0.000 0.000 0.344 69 Y C -0.132 175.531 175.900 -0.394 0.000 1.012 69 Y CA -0.931 56.930 58.100 -0.399 0.000 1.068 69 Y CB 2.013 40.038 38.460 -0.724 0.000 1.249 69 Y HN 0.394 nan 8.280 nan 0.000 0.468 70 K N 1.639 121.964 120.400 -0.126 0.000 2.426 70 K HA 0.722 5.042 4.320 0.000 0.000 0.254 70 K C -2.097 174.514 176.600 0.019 0.000 0.936 70 K CA -0.599 55.530 56.287 -0.263 0.000 0.801 70 K CB 1.426 33.361 32.500 -0.942 0.000 1.139 70 K HN 0.525 nan 8.250 nan 0.000 0.424 71 V N 3.737 123.708 119.914 0.095 0.000 2.370 71 V HA 0.301 4.421 4.120 0.000 0.000 0.283 71 V C -0.449 175.670 176.094 0.042 0.000 1.023 71 V CA -0.652 61.712 62.300 0.108 0.000 0.857 71 V CB 1.234 33.147 31.823 0.150 0.000 0.985 71 V HN 0.825 nan 8.190 nan 0.000 0.443 72 E N 4.842 125.073 120.200 0.051 0.000 2.145 72 E HA 0.599 4.949 4.350 0.000 0.000 0.270 72 E C -1.314 175.290 176.600 0.005 0.000 0.906 72 E CA -0.629 55.767 56.400 -0.006 0.000 0.761 72 E CB 1.380 31.081 29.700 0.002 0.000 1.116 72 E HN 0.667 nan 8.360 nan 0.000 0.408 73 I N 3.754 124.305 120.570 -0.032 0.000 2.355 73 I HA 0.141 4.312 4.170 0.000 0.000 0.288 73 I C -0.291 175.830 176.117 0.007 0.000 0.999 73 I CA -0.765 60.511 61.300 -0.040 0.000 1.163 73 I CB 1.442 39.374 38.000 -0.112 0.000 1.316 73 I HN 0.484 nan 8.210 nan 0.000 0.454 74 D N 4.757 125.179 120.400 0.038 0.000 2.545 74 D HA 0.001 4.641 4.640 0.000 0.000 0.227 74 D C 1.474 177.815 176.300 0.068 0.000 1.150 74 D CA 0.005 54.054 54.000 0.083 0.000 1.046 74 D CB 0.597 41.456 40.800 0.098 0.000 1.098 74 D HN 0.684 nan 8.370 nan 0.000 0.502 75 T N 0.122 114.726 114.554 0.083 0.000 2.904 75 T HA -0.135 4.215 4.350 0.000 0.000 0.267 75 T C 1.796 176.644 174.700 0.247 0.000 1.059 75 T CA 0.719 62.888 62.100 0.116 0.000 1.137 75 T CB -0.045 68.914 68.868 0.151 0.000 0.879 75 T HN 0.277 nan 8.240 nan 0.000 0.467 76 K N 0.987 121.521 120.400 0.223 0.000 2.057 76 K HA -0.054 4.267 4.320 0.000 0.000 0.207 76 K C 2.566 179.277 176.600 0.184 0.000 1.049 76 K CA 1.401 57.822 56.287 0.223 0.000 0.931 76 K CB -0.314 32.264 32.500 0.130 0.000 0.714 76 K HN 0.312 nan 8.250 nan 0.000 0.440 77 S N -0.084 115.694 115.700 0.130 0.000 2.368 77 S HA -0.165 4.305 4.470 0.000 0.000 0.225 77 S C 1.550 176.188 174.600 0.063 0.000 1.030 77 S CA 1.197 59.450 58.200 0.089 0.000 0.999 77 S CB -0.433 62.813 63.200 0.076 0.000 0.844 77 S HN 0.430 nan 8.310 nan 0.000 0.459 78 Y N 0.757 121.006 120.300 -0.086 0.000 2.128 78 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 78 Y C 1.846 177.603 175.900 -0.239 0.000 1.154 78 Y CA 1.478 59.437 58.100 -0.236 0.000 1.149 78 Y CB -0.542 37.664 38.460 -0.422 0.000 0.976 78 Y HN 0.299 nan 8.280 nan 0.000 0.505 79 W N 0.551 121.865 121.300 0.022 0.000 2.381 79 W HA -0.088 4.572 4.660 0.000 0.000 0.301 79 W C 2.455 178.933 176.519 -0.069 0.000 1.205 79 W CA 1.188 58.509 57.345 -0.040 0.000 1.285 79 W CB -0.239 29.271 29.460 0.084 0.000 1.133 79 W HN -0.115 nan 8.180 nan 0.000 0.521 80 K N 0.256 120.758 120.400 0.171 0.000 2.103 80 K HA -0.172 4.148 4.320 0.000 0.000 0.207 80 K C 2.198 178.812 176.600 0.023 0.000 1.048 80 K CA 1.623 57.965 56.287 0.091 0.000 0.930 80 K CB -0.507 32.036 32.500 0.073 0.000 0.716 80 K HN 0.111 nan 8.250 nan 0.000 0.444 81 A N 0.551 123.345 122.820 -0.044 0.000 2.067 81 A HA -0.072 4.248 4.320 0.000 0.000 0.219 81 A C 1.791 179.315 177.584 -0.099 0.000 1.158 81 A CA 1.108 53.094 52.037 -0.085 0.000 0.661 81 A CB -0.330 18.588 19.000 -0.136 0.000 0.801 81 A HN 0.196 nan 8.150 nan 0.000 0.452 82 L N -1.499 119.657 121.223 -0.110 0.000 2.592 82 L HA 0.235 4.576 4.340 0.000 0.000 0.227 82 L C 1.498 178.389 176.870 0.036 0.000 1.127 82 L CA 0.462 55.268 54.840 -0.056 0.000 0.884 82 L CB -0.127 41.873 42.059 -0.098 0.000 1.065 82 L HN 0.531 nan 8.230 nan 0.000 0.457 83 G N 1.453 110.282 108.800 0.049 0.000 2.160 83 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 83 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 83 G C -0.066 174.885 174.900 0.086 0.000 1.022 83 G CA -0.090 45.045 45.100 0.059 0.000 0.741 83 G HN 0.299 nan 8.290 nan 0.000 0.508 84 I N 0.535 121.189 120.570 0.140 0.000 2.433 84 I HA 0.486 4.656 4.170 0.000 0.000 0.292 84 I C 0.464 176.657 176.117 0.127 0.000 1.001 84 I CA -0.808 60.574 61.300 0.137 0.000 1.119 84 I CB 2.142 40.261 38.000 0.199 0.000 1.289 84 I HN 0.101 nan 8.210 nan 0.000 0.438 85 S N 7.551 123.297 115.700 0.076 0.000 2.430 85 S HA 0.468 4.939 4.470 0.000 0.000 0.289 85 S C -2.173 172.423 174.600 -0.007 0.000 1.143 85 S CA -1.170 57.066 58.200 0.061 0.000 1.067 85 S CB 0.360 63.604 63.200 0.074 0.000 0.964 85 S HN 0.385 nan 8.310 nan 0.000 0.485 86 P HA 0.317 nan 4.420 nan 0.000 0.285 86 P C 0.208 177.305 177.300 -0.338 0.000 1.285 86 P CA -0.700 62.267 63.100 -0.222 0.000 0.854 86 P CB 0.845 32.555 31.700 0.016 0.000 1.180 87 F N 0.420 119.927 119.950 -0.738 0.000 2.220 87 F HA 0.120 4.647 4.527 0.000 0.000 0.290 87 F C 0.873 176.390 175.800 -0.472 0.000 1.080 87 F CA 0.745 58.277 58.000 -0.780 0.000 1.318 87 F CB -0.580 37.740 39.000 -1.132 0.000 1.063 87 F HN 0.277 nan 8.300 nan 0.000 0.498 88 H N 0.803 119.797 119.070 -0.126 0.000 2.582 88 H HA 0.150 4.706 4.556 0.000 0.000 0.345 88 H C 1.188 176.423 175.328 -0.154 0.000 1.104 88 H CA -0.082 55.887 56.048 -0.131 0.000 1.390 88 H CB 0.807 30.664 29.762 0.159 0.000 1.461 88 H HN 0.077 nan 8.280 nan 0.000 0.551 89 E N 1.783 121.897 120.200 -0.145 0.000 2.072 89 E HA -0.078 4.272 4.350 0.000 0.000 0.190 89 E C 0.398 176.963 176.600 -0.058 0.000 0.982 89 E CA 1.201 57.508 56.400 -0.155 0.000 0.803 89 E CB 0.164 29.699 29.700 -0.275 0.000 0.755 89 E HN 0.779 nan 8.360 nan 0.000 0.453 90 H N -3.325 115.784 119.070 0.064 0.000 2.932 90 H HA 0.652 5.208 4.556 0.000 0.000 0.307 90 H C -1.360 173.913 175.328 -0.091 0.000 1.391 90 H CA -0.849 55.200 56.048 0.003 0.000 1.130 90 H CB 0.942 30.697 29.762 -0.013 0.000 1.836 90 H HN -0.046 nan 8.280 nan 0.000 0.522 91 A N 1.277 124.083 122.820 -0.022 0.000 2.318 91 A HA 0.482 4.802 4.320 0.000 0.000 0.324 91 A C -0.459 177.089 177.584 -0.059 0.000 1.170 91 A CA -0.707 51.096 52.037 -0.390 0.000 0.810 91 A CB 1.105 19.465 19.000 -1.066 0.000 1.198 91 A HN 0.564 nan 8.150 nan 0.000 0.484 92 E N 1.361 121.588 120.200 0.046 0.000 2.222 92 E HA 0.514 4.864 4.350 0.000 0.000 0.267 92 E C -1.401 175.250 176.600 0.085 0.000 0.884 92 E CA -0.625 55.810 56.400 0.058 0.000 0.764 92 E CB 2.289 32.035 29.700 0.077 0.000 1.169 92 E HN 0.306 nan 8.360 nan 0.000 0.413 93 V N 2.650 122.614 119.914 0.083 0.000 2.409 93 V HA 0.279 4.399 4.120 0.000 0.000 0.290 93 V C -0.329 175.906 176.094 0.235 0.000 1.017 93 V CA -0.826 61.577 62.300 0.171 0.000 0.841 93 V CB 1.733 33.654 31.823 0.163 0.000 1.003 93 V HN 0.390 nan 8.190 nan 0.000 0.426 94 V N 6.605 126.656 119.914 0.228 0.000 2.417 94 V HA 0.733 4.853 4.120 0.000 0.000 0.291 94 V C -0.454 175.829 176.094 0.316 0.000 1.024 94 V CA -0.505 61.906 62.300 0.185 0.000 0.861 94 V CB 1.102 33.003 31.823 0.130 0.000 0.985 94 V HN 0.814 nan 8.190 nan 0.000 0.436 95 F N 1.131 121.158 119.950 0.129 0.000 2.686 95 F HA 0.799 5.326 4.527 0.000 0.000 0.311 95 F C -0.431 175.442 175.800 0.122 0.000 1.128 95 F CA -0.892 57.175 58.000 0.113 0.000 0.946 95 F CB 1.444 40.498 39.000 0.090 0.000 1.336 95 F HN 0.233 nan 8.300 nan 0.000 0.457 96 T N 1.874 116.553 114.554 0.207 0.000 2.837 96 T HA 0.701 5.051 4.350 0.000 0.000 0.285 96 T C -0.230 174.590 174.700 0.200 0.000 0.984 96 T CA -0.252 61.906 62.100 0.097 0.000 1.049 96 T CB 1.272 70.188 68.868 0.081 0.000 0.947 96 T HN 0.903 nan 8.240 nan 0.000 0.472 97 A N 4.145 127.003 122.820 0.063 0.000 2.260 97 A HA 0.520 4.840 4.320 0.000 0.000 0.308 97 A C 0.128 177.762 177.584 0.084 0.000 1.254 97 A CA -0.703 51.346 52.037 0.019 0.000 0.874 97 A CB 0.142 18.915 19.000 -0.378 0.000 1.153 97 A HN 0.885 nan 8.150 nan 0.000 0.527 98 N N 1.891 120.713 118.700 0.203 0.000 2.342 98 N HA 0.154 4.894 4.740 0.000 0.000 0.293 98 N C -0.639 174.967 175.510 0.161 0.000 1.026 98 N CA -0.711 52.426 53.050 0.145 0.000 0.857 98 N CB 1.777 40.345 38.487 0.134 0.000 1.256 98 N HN 0.594 nan 8.380 nan 0.000 0.484 99 D N 0.528 120.989 120.400 0.101 0.000 2.219 99 D HA -0.135 4.505 4.640 0.000 0.000 0.205 99 D C 2.028 178.375 176.300 0.077 0.000 0.970 99 D CA 1.083 55.139 54.000 0.093 0.000 0.851 99 D CB 0.035 40.873 40.800 0.065 0.000 0.943 99 D HN 0.556 nan 8.370 nan 0.000 0.488 100 S N 0.247 115.988 115.700 0.067 0.000 2.365 100 S HA -0.106 4.364 4.470 0.000 0.000 0.221 100 S C 1.553 176.180 174.600 0.046 0.000 1.037 100 S CA 1.260 59.490 58.200 0.051 0.000 1.060 100 S CB -1.089 62.139 63.200 0.047 0.000 0.974 100 S HN 0.186 nan 8.310 nan 0.000 0.427 101 G N 2.375 111.208 108.800 0.055 0.000 2.583 101 G HA2 0.457 4.417 3.960 0.000 0.000 0.275 101 G HA3 0.457 4.417 3.960 0.000 0.000 0.275 101 G C -2.501 172.392 174.900 -0.012 0.000 1.342 101 G CA -1.143 43.972 45.100 0.024 0.000 1.030 101 G HN 0.399 nan 8.290 nan 0.000 0.520 102 P HA 0.037 nan 4.420 nan 0.000 0.269 102 P C 0.576 177.769 177.300 -0.179 0.000 1.205 102 P CA 0.287 63.310 63.100 -0.128 0.000 0.780 102 P CB 0.446 32.042 31.700 -0.173 0.000 0.858 103 R N 0.173 120.595 120.500 -0.130 0.000 2.254 103 R HA 0.148 4.488 4.340 0.000 0.000 0.193 103 R C 0.651 176.920 176.300 -0.052 0.000 0.929 103 R CA -0.015 56.064 56.100 -0.034 0.000 1.038 103 R CB 0.008 30.329 30.300 0.034 0.000 1.009 103 R HN 0.265 nan 8.270 nan 0.000 0.512 104 R N 0.884 121.279 120.500 -0.176 0.000 2.460 104 R HA 0.226 4.566 4.340 0.000 0.000 0.303 104 R C -1.717 174.417 176.300 -0.277 0.000 0.968 104 R CA -0.884 55.151 56.100 -0.109 0.000 0.889 104 R CB 0.409 30.674 30.300 -0.058 0.000 1.123 104 R HN -0.097 nan 8.270 nan 0.000 0.455 105 Y N 1.793 122.060 120.300 -0.055 0.000 2.328 105 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 105 Y C -0.202 175.614 175.900 -0.140 0.000 0.960 105 Y CA -0.573 57.466 58.100 -0.102 0.000 1.134 105 Y CB 2.656 41.048 38.460 -0.112 0.000 1.166 105 Y HN 0.531 nan 8.280 nan 0.000 0.464 106 T N 5.409 119.954 114.554 -0.015 0.000 2.772 106 T HA 0.469 4.819 4.350 0.000 0.000 0.288 106 T C -0.443 174.209 174.700 -0.080 0.000 0.994 106 T CA -0.533 61.535 62.100 -0.053 0.000 0.951 106 T CB 0.354 69.191 68.868 -0.051 0.000 0.933 106 T HN 0.259 nan 8.240 nan 0.000 0.447 107 I N 3.490 123.999 120.570 -0.102 0.000 2.312 107 I HA 0.564 4.734 4.170 0.000 0.000 0.290 107 I C 0.373 176.442 176.117 -0.079 0.000 1.008 107 I CA -0.932 60.301 61.300 -0.111 0.000 1.226 107 I CB 0.384 38.307 38.000 -0.127 0.000 1.371 107 I HN 0.642 nan 8.210 nan 0.000 0.468 108 A N 5.270 128.057 122.820 -0.055 0.000 2.331 108 A HA 0.857 5.177 4.320 0.000 0.000 0.320 108 A C -0.206 177.368 177.584 -0.017 0.000 1.138 108 A CA -0.401 51.610 52.037 -0.042 0.000 0.790 108 A CB 1.113 20.093 19.000 -0.034 0.000 1.206 108 A HN 0.641 nan 8.150 nan 0.000 0.470 109 T N 2.271 116.812 114.554 -0.021 0.000 2.881 109 T HA 0.513 4.863 4.350 0.000 0.000 0.290 109 T C -1.130 173.581 174.700 0.018 0.000 1.000 109 T CA -0.303 61.805 62.100 0.013 0.000 0.978 109 T CB 1.255 70.106 68.868 -0.028 0.000 0.997 109 T HN 0.578 nan 8.240 nan 0.000 0.443 110 L N 4.124 125.394 121.223 0.077 0.000 2.296 110 L HA 0.655 4.995 4.340 0.000 0.000 0.286 110 L C -1.337 175.638 176.870 0.175 0.000 1.023 110 L CA -0.590 54.306 54.840 0.095 0.000 0.812 110 L CB 0.694 42.808 42.059 0.091 0.000 1.223 110 L HN 0.590 nan 8.230 nan 0.000 0.421 111 L N 4.380 125.725 121.223 0.203 0.000 2.317 111 L HA 0.678 5.018 4.340 0.000 0.000 0.281 111 L C -0.092 177.117 176.870 0.564 0.000 1.024 111 L CA -0.325 54.750 54.840 0.391 0.000 0.810 111 L CB 1.724 43.968 42.059 0.308 0.000 1.240 111 L HN 0.628 nan 8.230 nan 0.000 0.427 112 S N 1.979 117.969 115.700 0.482 0.000 2.667 112 S HA 0.466 4.936 4.470 0.000 0.000 0.292 112 S C -2.098 172.431 174.600 -0.118 0.000 1.126 112 S CA -0.962 57.363 58.200 0.208 0.000 0.881 112 S CB 2.405 65.680 63.200 0.125 0.000 1.132 112 S HN 0.341 nan 8.310 nan 0.000 0.492 113 P HA -0.012 nan 4.420 nan 0.000 0.217 113 P C 0.066 177.234 177.300 -0.221 0.000 1.150 113 P CA 1.312 63.974 63.100 -0.731 0.000 0.832 113 P CB 0.072 31.488 31.700 -0.473 0.000 0.787 114 Y N -2.064 118.182 120.300 -0.089 0.000 2.584 114 Y HA 0.450 5.000 4.550 -0.000 0.000 0.254 114 Y C 0.698 176.664 175.900 0.111 0.000 1.177 114 Y CA -0.134 57.959 58.100 -0.012 0.000 1.216 114 Y CB 0.446 38.812 38.460 -0.158 0.000 1.172 114 Y HN -0.178 nan 8.280 nan 0.000 0.529 115 S N 0.076 115.958 115.700 0.303 0.000 2.550 115 S HA 0.655 5.125 4.470 0.000 0.000 0.270 115 S C -1.796 172.950 174.600 0.244 0.000 1.145 115 S CA -0.523 57.808 58.200 0.219 0.000 0.852 115 S CB 0.853 64.115 63.200 0.105 0.000 1.119 115 S HN 0.181 nan 8.310 nan 0.000 0.465 116 Y N 0.141 120.471 120.300 0.050 0.000 2.571 116 Y HA 0.837 5.387 4.550 0.000 0.000 0.341 116 Y C -0.683 175.225 175.900 0.013 0.000 1.076 116 Y CA -0.936 57.181 58.100 0.029 0.000 1.029 116 Y CB 1.251 39.705 38.460 -0.010 0.000 1.308 116 Y HN 0.537 nan 8.280 nan 0.000 0.461 117 S N 1.535 117.349 115.700 0.190 0.000 2.500 117 S HA 0.717 5.187 4.470 0.000 0.000 0.301 117 S C -1.242 173.454 174.600 0.160 0.000 1.092 117 S CA -0.263 57.995 58.200 0.097 0.000 1.030 117 S CB 1.579 64.813 63.200 0.056 0.000 1.031 117 S HN 1.027 nan 8.310 nan 0.000 0.483 118 T N 2.832 117.465 114.554 0.132 0.000 2.876 118 T HA 0.767 5.118 4.350 0.000 0.000 0.289 118 T C -1.202 173.531 174.700 0.055 0.000 1.014 118 T CA -0.206 61.960 62.100 0.109 0.000 0.986 118 T CB 1.490 70.452 68.868 0.157 0.000 1.021 118 T HN 0.702 nan 8.240 nan 0.000 0.458 119 T N 2.320 116.889 114.554 0.024 0.000 2.900 119 T HA 0.780 5.130 4.350 0.000 0.000 0.303 119 T C -1.101 173.584 174.700 -0.024 0.000 1.142 119 T CA -0.754 61.349 62.100 0.005 0.000 1.007 119 T CB 1.671 70.542 68.868 0.004 0.000 1.156 119 T HN 0.852 nan 8.240 nan 0.000 0.490 120 A N 1.555 124.356 122.820 -0.032 0.000 2.331 120 A HA 0.777 5.097 4.320 0.000 0.000 0.320 120 A C -0.723 176.835 177.584 -0.044 0.000 1.138 120 A CA -0.673 51.328 52.037 -0.059 0.000 0.790 120 A CB 0.898 19.851 19.000 -0.077 0.000 1.206 120 A HN 0.680 nan 8.150 nan 0.000 0.470 121 V N 3.164 123.046 119.914 -0.054 0.000 2.357 121 V HA 0.417 4.537 4.120 0.000 0.000 0.284 121 V C -0.360 175.675 176.094 -0.098 0.000 1.018 121 V CA -0.518 61.747 62.300 -0.059 0.000 0.841 121 V CB 1.232 33.026 31.823 -0.048 0.000 0.991 121 V HN 0.606 nan 8.190 nan 0.000 0.437 122 V N 4.846 124.686 119.914 -0.124 0.000 2.357 122 V HA 0.736 4.856 4.120 0.000 0.000 0.284 122 V C 0.333 176.318 176.094 -0.181 0.000 1.018 122 V CA -0.161 61.995 62.300 -0.241 0.000 0.841 122 V CB 1.594 33.263 31.823 -0.257 0.000 0.991 122 V HN 1.052 nan 8.190 nan 0.000 0.437 123 T N 0.611 115.051 114.554 -0.190 0.000 2.865 123 T HA 0.464 4.814 4.350 0.000 0.000 0.294 123 T C 0.199 174.835 174.700 -0.107 0.000 1.119 123 T CA -0.802 61.228 62.100 -0.117 0.000 1.007 123 T CB 2.261 71.082 68.868 -0.078 0.000 1.225 123 T HN 0.405 nan 8.240 nan 0.000 0.515 124 N N 0.118 118.778 118.700 -0.067 0.000 2.510 124 N HA 0.182 4.922 4.740 0.000 0.000 0.186 124 N C -1.410 174.081 175.510 -0.032 0.000 1.051 124 N CA -0.111 52.911 53.050 -0.045 0.000 0.877 124 N CB -0.666 37.801 38.487 -0.033 0.000 1.183 124 N HN 0.590 nan 8.380 nan 0.000 0.443 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 125 P CB 0.000 31.686 31.700 -0.024 0.000 0.726