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 3cxf_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPHSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.967 174.990 -0.038 0.000 1.270 10 C CA 0.000 59.004 59.018 -0.024 0.000 1.963 10 C CB 0.000 27.726 27.740 -0.023 0.000 2.134 11 P HA 0.099 nan 4.420 nan 0.000 0.233 11 P C -0.029 177.153 177.300 -0.197 0.000 1.167 11 P CA 0.806 63.864 63.100 -0.070 0.000 0.770 11 P CB 0.423 32.115 31.700 -0.014 0.000 0.837 12 L N 0.013 121.040 121.223 -0.327 0.000 2.441 12 L HA 0.559 4.899 4.340 0.000 0.000 0.270 12 L C -0.981 175.795 176.870 -0.157 0.000 0.973 12 L CA -0.959 53.698 54.840 -0.306 0.000 0.842 12 L CB 1.841 43.534 42.059 -0.610 0.000 1.239 12 L HN -0.205 nan 8.230 nan 0.000 0.406 13 M N 4.990 124.535 119.600 -0.093 0.000 2.591 13 M HA 0.796 5.277 4.480 0.000 0.000 0.306 13 M C -1.784 174.442 176.300 -0.124 0.000 1.190 13 M CA -0.701 54.536 55.300 -0.105 0.000 0.889 13 M CB 2.190 34.762 32.600 -0.047 0.000 1.728 13 M HN 0.373 nan 8.290 nan 0.000 0.458 14 V N 3.502 123.308 119.914 -0.179 0.000 2.638 14 V HA 0.561 4.681 4.120 0.000 0.000 0.306 14 V C -0.974 175.007 176.094 -0.188 0.000 1.052 14 V CA -0.774 61.432 62.300 -0.157 0.000 0.885 14 V CB 1.989 33.726 31.823 -0.143 0.000 0.999 14 V HN 0.822 nan 8.190 nan 0.000 0.424 15 K N 3.523 123.837 120.400 -0.143 0.000 2.471 15 K HA 0.798 5.118 4.320 0.000 0.000 0.252 15 K C -1.856 174.672 176.600 -0.121 0.000 0.938 15 K CA -0.447 55.758 56.287 -0.136 0.000 0.796 15 K CB 2.259 34.698 32.500 -0.101 0.000 1.161 15 K HN 0.495 nan 8.250 nan 0.000 0.425 16 V N 5.379 125.206 119.914 -0.146 0.000 2.604 16 V HA 0.531 4.651 4.120 0.000 0.000 0.305 16 V C -0.475 175.525 176.094 -0.157 0.000 1.043 16 V CA -0.914 61.287 62.300 -0.164 0.000 0.888 16 V CB 1.582 33.256 31.823 -0.248 0.000 0.995 16 V HN 0.691 nan 8.190 nan 0.000 0.429 17 L N 2.878 124.032 121.223 -0.114 0.000 2.354 17 L HA 0.616 4.956 4.340 0.000 0.000 0.269 17 L C -0.810 176.036 176.870 -0.041 0.000 1.005 17 L CA -0.586 54.212 54.840 -0.070 0.000 0.819 17 L CB 2.321 44.369 42.059 -0.017 0.000 1.311 17 L HN 0.588 nan 8.230 nan 0.000 0.423 18 D N 1.426 121.829 120.400 0.005 0.000 2.373 18 D HA 0.335 4.975 4.640 0.000 0.000 0.227 18 D C 0.453 176.862 176.300 0.182 0.000 1.091 18 D CA -0.284 53.795 54.000 0.131 0.000 0.840 18 D CB 2.220 43.126 40.800 0.177 0.000 1.060 18 D HN 0.616 nan 8.370 nan 0.000 0.502 19 A N 3.450 126.411 122.820 0.235 0.000 2.167 19 A HA 0.015 4.335 4.320 0.000 0.000 0.214 19 A C 1.941 179.636 177.584 0.184 0.000 1.151 19 A CA 0.488 52.632 52.037 0.180 0.000 0.735 19 A CB 0.098 19.197 19.000 0.166 0.000 0.802 19 A HN 0.489 nan 8.150 nan 0.000 0.467 20 V N -0.258 119.817 119.914 0.268 0.000 2.300 20 V HA -0.139 3.981 4.120 0.000 0.000 0.241 20 V C 2.485 178.681 176.094 0.171 0.000 1.034 20 V CA 1.950 64.381 62.300 0.219 0.000 1.021 20 V CB -0.592 31.408 31.823 0.295 0.000 0.662 20 V HN 0.517 nan 8.190 nan 0.000 0.458 21 R N 0.080 120.695 120.500 0.192 0.000 2.200 21 R HA 0.222 4.562 4.340 0.000 0.000 0.208 21 R C 1.324 177.683 176.300 0.099 0.000 1.033 21 R CA 0.690 56.869 56.100 0.132 0.000 1.000 21 R CB -0.016 30.365 30.300 0.134 0.000 0.906 21 R HN 0.589 nan 8.270 nan 0.000 0.462 22 G N 1.691 110.553 108.800 0.103 0.000 2.326 22 G HA2 -0.256 3.704 3.960 0.000 0.000 0.286 22 G HA3 -0.256 3.704 3.960 0.000 0.000 0.286 22 G C -0.241 174.693 174.900 0.056 0.000 1.096 22 G CA 0.342 45.485 45.100 0.072 0.000 1.003 22 G HN 0.452 nan 8.290 nan 0.000 0.503 23 S N -1.331 114.403 115.700 0.058 0.000 2.643 23 S HA 0.883 5.353 4.470 0.000 0.000 0.270 23 S C -3.120 171.489 174.600 0.016 0.000 1.166 23 S CA -0.860 57.362 58.200 0.037 0.000 0.815 23 S CB 2.928 66.156 63.200 0.045 0.000 1.139 23 S HN 0.396 nan 8.310 nan 0.000 0.472 24 P HA 0.388 nan 4.420 nan 0.000 0.274 24 P C -0.829 176.423 177.300 -0.080 0.000 1.231 24 P CA -0.140 62.930 63.100 -0.050 0.000 0.790 24 P CB 0.529 32.202 31.700 -0.045 0.000 0.951 25 A N 4.274 126.972 122.820 -0.204 0.000 2.343 25 A HA 0.435 4.755 4.320 0.000 0.000 0.305 25 A C 0.411 177.823 177.584 -0.287 0.000 1.308 25 A CA -0.610 51.175 52.037 -0.420 0.000 0.949 25 A CB -0.772 17.675 19.000 -0.922 0.000 1.148 25 A HN 0.452 nan 8.150 nan 0.000 0.545 26 I N 1.942 122.455 120.570 -0.094 0.000 2.488 26 I HA 0.231 4.401 4.170 0.000 0.000 0.299 26 I C 0.909 177.016 176.117 -0.017 0.000 0.984 26 I CA -0.394 60.877 61.300 -0.049 0.000 1.250 26 I CB 1.021 39.021 38.000 -0.000 0.000 1.389 26 I HN 0.825 nan 8.210 nan 0.000 0.488 27 N N 2.989 121.662 118.700 -0.043 0.000 2.754 27 N HA -0.154 4.586 4.740 0.000 0.000 0.248 27 N C -1.153 174.338 175.510 -0.031 0.000 1.093 27 N CA 0.325 53.359 53.050 -0.028 0.000 0.699 27 N CB -0.784 37.706 38.487 0.005 0.000 1.016 27 N HN 0.334 nan 8.380 nan 0.000 0.552 28 V N 0.653 120.509 119.914 -0.097 0.000 2.383 28 V HA 0.689 4.809 4.120 0.000 0.000 0.275 28 V C 1.073 177.102 176.094 -0.107 0.000 1.036 28 V CA -0.460 61.768 62.300 -0.120 0.000 0.889 28 V CB 1.014 32.673 31.823 -0.274 0.000 0.985 28 V HN 0.456 nan 8.190 nan 0.000 0.459 29 A N 5.468 128.252 122.820 -0.060 0.000 2.477 29 A HA 0.554 4.874 4.320 0.000 0.000 0.246 29 A C -0.261 177.265 177.584 -0.097 0.000 1.078 29 A CA -0.024 51.969 52.037 -0.074 0.000 0.770 29 A CB 0.277 19.293 19.000 0.026 0.000 1.011 29 A HN 0.742 nan 8.150 nan 0.000 0.494 30 V N 4.057 123.839 119.914 -0.221 0.000 2.577 30 V HA 0.363 4.484 4.120 0.000 0.000 0.303 30 V C -0.963 174.899 176.094 -0.387 0.000 1.042 30 V CA -0.508 61.671 62.300 -0.202 0.000 0.872 30 V CB 1.582 33.296 31.823 -0.181 0.000 0.998 30 V HN 0.990 nan 8.190 nan 0.000 0.423 31 H N 2.119 121.078 119.070 -0.185 0.000 2.489 31 H HA 0.721 5.278 4.556 0.000 0.000 0.343 31 H C -0.554 174.482 175.328 -0.487 0.000 1.086 31 H CA -0.512 55.319 56.048 -0.362 0.000 1.198 31 H CB 2.043 31.573 29.762 -0.386 0.000 1.490 31 H HN 0.456 nan 8.280 nan 0.000 0.504 32 V N 4.443 124.101 119.914 -0.426 0.000 2.483 32 V HA 0.426 4.546 4.120 0.000 0.000 0.295 32 V C -0.680 175.164 176.094 -0.416 0.000 1.035 32 V CA -0.613 61.548 62.300 -0.230 0.000 0.896 32 V CB 0.769 32.654 31.823 0.103 0.000 0.986 32 V HN 0.539 nan 8.190 nan 0.000 0.447 33 F N 2.466 122.506 119.950 0.150 0.000 2.588 33 F HA 0.730 5.257 4.527 0.000 0.000 0.314 33 F C 0.048 175.926 175.800 0.130 0.000 1.069 33 F CA -0.838 57.265 58.000 0.172 0.000 0.931 33 F CB 2.071 41.116 39.000 0.074 0.000 1.260 33 F HN 0.318 nan 8.300 nan 0.000 0.465 34 R N 1.489 122.166 120.500 0.295 0.000 2.599 34 R HA 0.425 4.765 4.340 0.000 0.000 0.295 34 R C -1.019 175.293 176.300 0.020 0.000 0.963 34 R CA -0.912 55.084 56.100 -0.174 0.000 0.883 34 R CB 1.567 31.561 30.300 -0.510 0.000 1.171 34 R HN 0.687 nan 8.270 nan 0.000 0.450 35 K N 2.760 123.034 120.400 -0.210 0.000 2.349 35 K HA 0.257 4.577 4.320 0.000 0.000 0.289 35 K C -0.620 175.771 176.600 -0.349 0.000 1.064 35 K CA -0.107 55.876 56.287 -0.507 0.000 0.947 35 K CB 0.950 33.006 32.500 -0.739 0.000 1.007 35 K HN 0.666 nan 8.250 nan 0.000 0.478 36 A N 3.404 126.054 122.820 -0.282 0.000 2.272 36 A HA 0.404 4.724 4.320 0.000 0.000 0.275 36 A C 1.218 178.684 177.584 -0.197 0.000 1.096 36 A CA 0.346 52.271 52.037 -0.186 0.000 0.822 36 A CB 0.522 19.451 19.000 -0.118 0.000 1.088 36 A HN 0.935 nan 8.150 nan 0.000 0.495 37 A N 0.341 123.078 122.820 -0.140 0.000 1.986 37 A HA -0.167 4.153 4.320 0.000 0.000 0.220 37 A C 1.228 178.734 177.584 -0.129 0.000 1.171 37 A CA 1.983 53.945 52.037 -0.124 0.000 0.640 37 A CB -0.595 18.354 19.000 -0.086 0.000 0.811 37 A HN 0.844 nan 8.150 nan 0.000 0.451 38 D N -1.969 118.352 120.400 -0.131 0.000 2.370 38 D HA 0.156 4.796 4.640 0.000 0.000 0.230 38 D C -0.469 175.728 176.300 -0.172 0.000 1.143 38 D CA 0.506 54.431 54.000 -0.125 0.000 0.834 38 D CB -0.294 40.449 40.800 -0.094 0.000 0.944 38 D HN 0.313 nan 8.370 nan 0.000 0.504 39 D N 0.201 120.457 120.400 -0.240 0.000 3.077 39 D HA -0.156 4.484 4.640 0.000 0.000 0.217 39 D C -0.103 175.926 176.300 -0.452 0.000 1.162 39 D CA 1.636 55.425 54.000 -0.350 0.000 0.943 39 D CB -1.580 39.062 40.800 -0.263 0.000 1.122 39 D HN 0.562 nan 8.370 nan 0.000 0.413 40 T N -3.318 111.028 114.554 -0.348 0.000 2.922 40 T HA 0.533 4.883 4.350 0.000 0.000 0.285 40 T C 0.138 174.631 174.700 -0.345 0.000 1.005 40 T CA -0.764 61.155 62.100 -0.302 0.000 1.061 40 T CB 1.042 69.829 68.868 -0.135 0.000 1.007 40 T HN 0.183 nan 8.240 nan 0.000 0.502 41 W N 0.909 122.127 121.300 -0.135 0.000 2.351 41 W HA 0.509 5.168 4.660 -0.000 0.000 0.311 41 W C 0.565 177.040 176.519 -0.073 0.000 1.168 41 W CA -0.625 56.631 57.345 -0.149 0.000 1.200 41 W CB 0.771 30.026 29.460 -0.342 0.000 1.221 41 W HN 0.656 nan 8.180 nan 0.000 0.519 42 E N 3.659 124.065 120.200 0.344 0.000 2.222 42 E HA 0.290 4.640 4.350 0.000 0.000 0.267 42 E C -2.331 174.592 176.600 0.539 0.000 0.884 42 E CA -2.311 54.291 56.400 0.336 0.000 0.764 42 E CB 1.837 31.648 29.700 0.186 0.000 1.169 42 E HN -0.051 nan 8.360 nan 0.000 0.413 43 P HA -0.135 nan 4.420 nan 0.000 0.263 43 P C -0.835 176.644 177.300 0.299 0.000 1.168 43 P CA 0.731 64.053 63.100 0.369 0.000 0.759 43 P CB 0.286 32.135 31.700 0.248 0.000 0.782 44 F N 3.146 123.104 119.950 0.014 0.000 2.496 44 F HA 0.577 5.104 4.527 0.000 0.000 0.274 44 F C 0.058 175.860 175.800 0.003 0.000 0.924 44 F CA 0.684 58.719 58.000 0.059 0.000 1.147 44 F CB 0.354 39.444 39.000 0.149 0.000 0.969 44 F HN 0.384 nan 8.300 nan 0.000 0.749 45 A N -0.258 122.543 122.820 -0.032 0.000 2.601 45 A HA 0.702 5.022 4.320 0.000 0.000 0.291 45 A C -1.109 176.367 177.584 -0.181 0.000 1.075 45 A CA 0.123 52.072 52.037 -0.146 0.000 0.671 45 A CB 0.746 19.672 19.000 -0.124 0.000 1.277 45 A HN 0.602 nan 8.150 nan 0.000 0.417 46 S N -0.896 114.676 115.700 -0.213 0.000 2.611 46 S HA 0.968 5.438 4.470 0.000 0.000 0.268 46 S C -0.249 174.191 174.600 -0.267 0.000 1.156 46 S CA 0.051 58.053 58.200 -0.330 0.000 0.817 46 S CB 0.981 63.892 63.200 -0.482 0.000 1.122 46 S HN 2.761 nan 8.310 nan 0.000 0.466 47 G N 0.273 108.888 108.800 -0.308 0.000 2.320 47 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 47 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 47 G C -2.459 172.322 174.900 -0.197 0.000 1.306 47 G CA -0.964 44.011 45.100 -0.208 0.000 0.836 47 G HN 0.709 nan 8.290 nan 0.000 0.517 48 K N 0.679 120.995 120.400 -0.140 0.000 2.316 48 K HA 0.580 4.900 4.320 0.000 0.000 0.251 48 K C 0.119 176.650 176.600 -0.115 0.000 0.934 48 K CA -0.656 55.560 56.287 -0.120 0.000 0.802 48 K CB 2.093 34.544 32.500 -0.083 0.000 1.171 48 K HN 0.856 nan 8.250 nan 0.000 0.426 49 T N -0.678 113.799 114.554 -0.128 0.000 2.946 49 T HA 0.011 4.361 4.350 0.000 0.000 0.311 49 T C 0.895 175.539 174.700 -0.094 0.000 1.063 49 T CA -0.515 61.505 62.100 -0.134 0.000 1.139 49 T CB 0.524 69.294 68.868 -0.163 0.000 0.994 49 T HN 0.610 nan 8.240 nan 0.000 0.547 50 S N 1.667 117.319 115.700 -0.080 0.000 2.625 50 S HA 0.206 4.676 4.470 0.000 0.000 0.262 50 S C 1.093 175.670 174.600 -0.037 0.000 1.223 50 S CA -0.664 57.511 58.200 -0.041 0.000 0.993 50 S CB 0.241 63.436 63.200 -0.009 0.000 1.051 50 S HN 0.818 nan 8.310 nan 0.000 0.562 51 E N 0.304 120.493 120.200 -0.018 0.000 2.338 51 E HA -0.071 4.279 4.350 0.000 0.000 0.197 51 E C 1.604 178.195 176.600 -0.015 0.000 1.007 51 E CA 0.967 57.359 56.400 -0.014 0.000 0.849 51 E CB -0.124 29.573 29.700 -0.005 0.000 0.774 51 E HN 0.744 nan 8.360 nan 0.000 0.506 52 S N -1.430 114.262 115.700 -0.014 0.000 2.575 52 S HA 0.187 4.657 4.470 0.000 0.000 0.215 52 S C 1.467 176.044 174.600 -0.039 0.000 0.966 52 S CA 0.227 58.420 58.200 -0.011 0.000 0.911 52 S CB 0.650 63.859 63.200 0.015 0.000 0.780 52 S HN 0.306 nan 8.310 nan 0.000 0.514 53 G N 0.486 109.247 108.800 -0.066 0.000 2.148 53 G HA2 -0.245 3.716 3.960 0.000 0.000 0.254 53 G HA3 -0.245 3.716 3.960 0.000 0.000 0.254 53 G C -0.250 174.569 174.900 -0.136 0.000 0.981 53 G CA 0.304 45.338 45.100 -0.110 0.000 0.670 53 G HN 0.611 nan 8.290 nan 0.000 0.528 54 E N -1.089 119.032 120.200 -0.133 0.000 2.235 54 E HA 0.724 5.074 4.350 0.000 0.000 0.265 54 E C -0.836 175.579 176.600 -0.308 0.000 0.940 54 E CA -1.066 55.189 56.400 -0.242 0.000 0.819 54 E CB 2.067 31.620 29.700 -0.244 0.000 1.206 54 E HN 0.219 nan 8.360 nan 0.000 0.409 55 L N 2.894 123.851 121.223 -0.443 0.000 2.415 55 L HA 0.303 4.643 4.340 0.000 0.000 0.268 55 L C -1.297 175.309 176.870 -0.439 0.000 0.984 55 L CA -0.252 54.383 54.840 -0.341 0.000 0.853 55 L CB 0.610 42.532 42.059 -0.228 0.000 1.215 55 L HN 0.565 nan 8.230 nan 0.000 0.419 56 H N 2.961 121.986 119.070 -0.075 0.000 2.649 56 H HA 0.537 5.093 4.556 0.000 0.000 0.337 56 H C 0.745 176.026 175.328 -0.078 0.000 1.282 56 H CA -0.151 55.853 56.048 -0.073 0.000 1.333 56 H CB 1.388 31.113 29.762 -0.061 0.000 1.787 56 H HN 0.743 nan 8.280 nan 0.000 0.632 57 G N 0.585 109.428 108.800 0.071 0.000 2.258 57 G HA2 -0.281 3.679 3.960 0.000 0.000 0.274 57 G HA3 -0.281 3.679 3.960 0.000 0.000 0.274 57 G C 1.057 175.926 174.900 -0.050 0.000 1.021 57 G CA 0.743 45.841 45.100 -0.003 0.000 0.798 57 G HN 0.525 nan 8.290 nan 0.000 0.507 58 L N -1.342 119.838 121.223 -0.072 0.000 2.083 58 L HA 0.154 4.494 4.340 0.000 0.000 0.209 58 L C 1.813 178.616 176.870 -0.111 0.000 1.083 58 L CA 2.013 56.795 54.840 -0.098 0.000 0.752 58 L CB -0.042 41.959 42.059 -0.097 0.000 0.899 58 L HN 0.537 nan 8.230 nan 0.000 0.433 59 T N -2.653 111.841 114.554 -0.099 0.000 2.648 59 T HA 0.410 4.760 4.350 0.000 0.000 0.304 59 T C -0.941 173.735 174.700 -0.040 0.000 1.312 59 T CA -0.069 61.982 62.100 -0.082 0.000 1.023 59 T CB 1.494 70.370 68.868 0.012 0.000 1.612 59 T HN 0.138 nan 8.240 nan 0.000 0.487 60 T N -1.035 113.534 114.554 0.024 0.000 2.907 60 T HA 0.571 4.921 4.350 0.000 0.000 0.290 60 T C 0.822 175.602 174.700 0.134 0.000 1.066 60 T CA -0.623 61.507 62.100 0.050 0.000 1.012 60 T CB 1.670 70.561 68.868 0.038 0.000 1.184 60 T HN 0.633 nan 8.240 nan 0.000 0.522 61 E N 0.305 120.580 120.200 0.124 0.000 2.085 61 E HA -0.168 4.182 4.350 0.000 0.000 0.194 61 E C 1.943 178.654 176.600 0.186 0.000 0.994 61 E CA 1.500 58.006 56.400 0.176 0.000 0.801 61 E CB -0.006 29.768 29.700 0.124 0.000 0.743 61 E HN 0.719 nan 8.360 nan 0.000 0.453 62 E N 0.513 120.794 120.200 0.135 0.000 2.077 62 E HA -0.212 4.138 4.350 0.000 0.000 0.193 62 E C 1.984 178.682 176.600 0.164 0.000 0.989 62 E CA 1.044 57.517 56.400 0.122 0.000 0.800 62 E CB -0.020 29.730 29.700 0.083 0.000 0.746 62 E HN 0.357 nan 8.360 nan 0.000 0.452 63 E N 0.001 120.322 120.200 0.202 0.000 2.107 63 E HA -0.100 4.250 4.350 0.000 0.000 0.191 63 E C 0.495 177.401 176.600 0.509 0.000 0.982 63 E CA 0.118 56.691 56.400 0.288 0.000 0.809 63 E CB -0.029 29.785 29.700 0.191 0.000 0.756 63 E HN 0.052 nan 8.360 nan 0.000 0.459 64 F N 3.125 123.239 119.950 0.275 0.000 2.679 64 F HA 0.061 4.588 4.527 -0.000 0.000 0.351 64 F C 0.211 176.084 175.800 0.122 0.000 1.279 64 F CA -0.996 57.128 58.000 0.207 0.000 1.227 64 F CB -0.286 38.765 39.000 0.085 0.000 1.623 64 F HN -0.298 nan 8.300 nan 0.000 0.666 65 V N 1.227 121.145 119.914 0.006 0.000 3.036 65 V HA 0.422 4.542 4.120 0.000 0.000 0.308 65 V C 0.443 176.422 176.094 -0.191 0.000 1.070 65 V CA -1.174 61.086 62.300 -0.066 0.000 1.056 65 V CB 0.863 32.693 31.823 0.013 0.000 1.084 65 V HN 0.465 nan 8.190 nan 0.000 0.471 66 E N 0.938 121.057 120.200 -0.134 0.000 2.438 66 E HA 0.467 4.817 4.350 0.000 0.000 0.261 66 E C 0.408 176.949 176.600 -0.097 0.000 1.103 66 E CA 0.980 57.307 56.400 -0.122 0.000 0.959 66 E CB 0.453 30.116 29.700 -0.063 0.000 0.958 66 E HN 1.329 nan 8.360 nan 0.000 0.447 67 G N 0.576 109.324 108.800 -0.087 0.000 2.369 67 G HA2 0.054 4.014 3.960 0.000 0.000 0.295 67 G HA3 0.054 4.014 3.960 0.000 0.000 0.295 67 G C -1.248 173.539 174.900 -0.188 0.000 1.298 67 G CA -1.101 43.891 45.100 -0.179 0.000 0.940 67 G HN 0.390 nan 8.290 nan 0.000 0.536 68 I N 0.885 121.277 120.570 -0.297 0.000 2.331 68 I HA 0.463 4.633 4.170 0.000 0.000 0.292 68 I C -0.658 175.269 176.117 -0.316 0.000 0.998 68 I CA -0.500 60.675 61.300 -0.208 0.000 1.267 68 I CB 0.929 38.861 38.000 -0.112 0.000 1.386 68 I HN 0.387 nan 8.210 nan 0.000 0.476 69 Y N 5.038 125.109 120.300 -0.382 0.000 2.485 69 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 69 Y C -0.038 175.692 175.900 -0.284 0.000 0.998 69 Y CA -0.945 56.945 58.100 -0.351 0.000 1.059 69 Y CB 1.843 39.908 38.460 -0.657 0.000 1.234 69 Y HN 0.393 nan 8.280 nan 0.000 0.461 70 K N 1.763 122.128 120.400 -0.058 0.000 2.345 70 K HA 0.745 5.066 4.320 0.000 0.000 0.255 70 K C -2.032 174.572 176.600 0.006 0.000 0.934 70 K CA -0.611 55.550 56.287 -0.209 0.000 0.801 70 K CB 1.335 33.288 32.500 -0.913 0.000 1.137 70 K HN 0.527 nan 8.250 nan 0.000 0.424 71 V N 3.868 123.825 119.914 0.072 0.000 2.357 71 V HA 0.283 4.403 4.120 0.000 0.000 0.284 71 V C -0.589 175.512 176.094 0.013 0.000 1.018 71 V CA -0.707 61.634 62.300 0.069 0.000 0.841 71 V CB 1.251 33.152 31.823 0.129 0.000 0.991 71 V HN 0.832 nan 8.190 nan 0.000 0.437 72 E N 4.968 125.165 120.200 -0.006 0.000 2.145 72 E HA 0.565 4.915 4.350 0.000 0.000 0.270 72 E C -1.177 175.407 176.600 -0.027 0.000 0.906 72 E CA -0.585 55.789 56.400 -0.044 0.000 0.761 72 E CB 1.304 30.974 29.700 -0.050 0.000 1.116 72 E HN 0.662 nan 8.360 nan 0.000 0.408 73 I N 3.873 124.417 120.570 -0.043 0.000 2.330 73 I HA 0.111 4.281 4.170 0.000 0.000 0.289 73 I C -0.057 176.063 176.117 0.006 0.000 1.001 73 I CA -0.676 60.595 61.300 -0.050 0.000 1.193 73 I CB 1.266 39.199 38.000 -0.112 0.000 1.345 73 I HN 0.499 nan 8.210 nan 0.000 0.461 74 D N 5.278 125.697 120.400 0.032 0.000 2.597 74 D HA -0.022 4.618 4.640 0.000 0.000 0.228 74 D C 1.525 177.863 176.300 0.064 0.000 1.120 74 D CA 0.039 54.087 54.000 0.080 0.000 1.083 74 D CB 0.513 41.368 40.800 0.093 0.000 1.116 74 D HN 0.679 nan 8.370 nan 0.000 0.487 75 T N -0.316 114.285 114.554 0.078 0.000 2.904 75 T HA -0.161 4.189 4.350 0.000 0.000 0.267 75 T C 1.819 176.660 174.700 0.234 0.000 1.059 75 T CA 0.785 62.945 62.100 0.099 0.000 1.137 75 T CB 0.015 68.984 68.868 0.168 0.000 0.879 75 T HN 0.273 nan 8.240 nan 0.000 0.467 76 K N 1.178 121.724 120.400 0.244 0.000 2.020 76 K HA -0.139 4.181 4.320 0.000 0.000 0.212 76 K C 2.551 179.269 176.600 0.196 0.000 1.050 76 K CA 1.787 58.222 56.287 0.246 0.000 0.929 76 K CB -0.400 32.192 32.500 0.154 0.000 0.714 76 K HN 0.378 nan 8.250 nan 0.000 0.443 77 S N 0.060 115.841 115.700 0.135 0.000 2.368 77 S HA -0.178 4.292 4.470 0.000 0.000 0.225 77 S C 1.620 176.263 174.600 0.072 0.000 1.030 77 S CA 1.290 59.547 58.200 0.094 0.000 0.999 77 S CB -0.567 62.680 63.200 0.078 0.000 0.844 77 S HN 0.423 nan 8.310 nan 0.000 0.459 78 Y N 1.099 121.342 120.300 -0.095 0.000 2.081 78 Y HA -0.247 4.303 4.550 -0.000 0.000 0.280 78 Y C 1.874 177.639 175.900 -0.225 0.000 1.163 78 Y CA 1.332 59.283 58.100 -0.249 0.000 1.135 78 Y CB -0.713 37.458 38.460 -0.480 0.000 0.970 78 Y HN 0.306 nan 8.280 nan 0.000 0.498 79 W N 0.559 121.825 121.300 -0.057 0.000 2.381 79 W HA -0.100 4.560 4.660 0.000 0.000 0.301 79 W C 2.509 178.961 176.519 -0.112 0.000 1.205 79 W CA 1.140 58.402 57.345 -0.138 0.000 1.285 79 W CB -0.296 29.174 29.460 0.016 0.000 1.133 79 W HN -0.142 nan 8.180 nan 0.000 0.521 80 K N 0.310 120.814 120.400 0.172 0.000 2.074 80 K HA -0.209 4.111 4.320 0.000 0.000 0.209 80 K C 2.212 178.829 176.600 0.028 0.000 1.048 80 K CA 1.615 57.957 56.287 0.092 0.000 0.926 80 K CB -0.620 31.925 32.500 0.075 0.000 0.713 80 K HN 0.140 nan 8.250 nan 0.000 0.444 81 A N 1.057 123.862 122.820 -0.024 0.000 1.978 81 A HA -0.115 4.205 4.320 0.000 0.000 0.220 81 A C 1.818 179.354 177.584 -0.079 0.000 1.170 81 A CA 1.235 53.238 52.037 -0.058 0.000 0.636 81 A CB -0.376 18.573 19.000 -0.084 0.000 0.810 81 A HN 0.209 nan 8.150 nan 0.000 0.448 82 L N -0.976 120.179 121.223 -0.113 0.000 2.629 82 L HA 0.227 4.567 4.340 0.000 0.000 0.230 82 L C 1.400 178.279 176.870 0.015 0.000 1.151 82 L CA 0.319 55.114 54.840 -0.074 0.000 0.924 82 L CB -0.329 41.647 42.059 -0.138 0.000 1.137 82 L HN 0.543 nan 8.230 nan 0.000 0.457 83 G N 1.582 110.399 108.800 0.028 0.000 2.273 83 G HA2 -0.290 3.671 3.960 0.000 0.000 0.280 83 G HA3 -0.290 3.671 3.960 0.000 0.000 0.280 83 G C -0.098 174.839 174.900 0.061 0.000 1.047 83 G CA 0.166 45.291 45.100 0.040 0.000 0.869 83 G HN 0.357 nan 8.290 nan 0.000 0.502 84 I N 0.053 120.685 120.570 0.103 0.000 2.509 84 I HA 0.410 4.580 4.170 0.000 0.000 0.293 84 I C 0.527 176.684 176.117 0.066 0.000 1.020 84 I CA -0.822 60.530 61.300 0.086 0.000 1.088 84 I CB 2.159 40.242 38.000 0.138 0.000 1.267 84 I HN 0.107 nan 8.210 nan 0.000 0.430 85 S N 7.557 123.261 115.700 0.007 0.000 2.430 85 S HA 0.337 4.807 4.470 0.000 0.000 0.282 85 S C -2.147 172.408 174.600 -0.075 0.000 1.186 85 S CA -1.072 57.130 58.200 0.004 0.000 1.060 85 S CB 0.125 63.342 63.200 0.028 0.000 0.966 85 S HN 0.332 nan 8.310 nan 0.000 0.501 86 P HA 0.255 nan 4.420 nan 0.000 0.290 86 P C 0.147 177.368 177.300 -0.131 0.000 1.275 86 P CA -0.654 62.376 63.100 -0.116 0.000 0.841 86 P CB 1.014 32.801 31.700 0.146 0.000 1.042 87 F N 2.041 121.748 119.950 -0.405 0.000 2.164 87 F HA 0.095 4.622 4.527 -0.000 0.000 0.287 87 F C 0.909 176.517 175.800 -0.321 0.000 1.086 87 F CA 0.809 58.514 58.000 -0.492 0.000 1.249 87 F CB -0.681 37.810 39.000 -0.848 0.000 1.059 87 F HN 0.308 nan 8.300 nan 0.000 0.490 88 H N 0.993 120.066 119.070 0.006 0.000 2.707 88 H HA 0.117 4.673 4.556 0.000 0.000 0.359 88 H C 1.251 176.515 175.328 -0.105 0.000 1.113 88 H CA 0.222 56.240 56.048 -0.050 0.000 1.422 88 H CB 0.471 30.347 29.762 0.189 0.000 1.443 88 H HN 0.136 nan 8.280 nan 0.000 0.591 89 E N 1.530 121.660 120.200 -0.117 0.000 2.208 89 E HA -0.058 4.293 4.350 0.000 0.000 0.193 89 E C 0.339 176.927 176.600 -0.019 0.000 0.988 89 E CA 1.032 57.357 56.400 -0.125 0.000 0.828 89 E CB 0.123 29.687 29.700 -0.227 0.000 0.763 89 E HN 0.815 nan 8.360 nan 0.000 0.478 90 H N -3.574 115.551 119.070 0.092 0.000 2.894 90 H HA 0.522 5.078 4.556 0.000 0.000 0.282 90 H C -1.567 173.710 175.328 -0.084 0.000 1.448 90 H CA -0.726 55.336 56.048 0.022 0.000 1.158 90 H CB 0.609 30.376 29.762 0.007 0.000 1.818 90 H HN -0.081 nan 8.280 nan 0.000 0.493 91 A N 1.454 124.270 122.820 -0.007 0.000 2.273 91 A HA 0.427 4.748 4.320 0.000 0.000 0.315 91 A C -0.327 177.208 177.584 -0.081 0.000 1.256 91 A CA -0.625 51.171 52.037 -0.403 0.000 0.851 91 A CB 0.747 19.249 19.000 -0.831 0.000 1.172 91 A HN 0.567 nan 8.150 nan 0.000 0.508 92 E N 0.812 121.049 120.200 0.061 0.000 2.248 92 E HA 0.592 4.942 4.350 0.000 0.000 0.272 92 E C -1.161 175.495 176.600 0.093 0.000 1.008 92 E CA -0.696 55.757 56.400 0.088 0.000 0.856 92 E CB 2.191 31.977 29.700 0.142 0.000 1.120 92 E HN 0.357 nan 8.360 nan 0.000 0.397 93 V N 2.727 122.695 119.914 0.091 0.000 2.532 93 V HA 0.214 4.334 4.120 0.000 0.000 0.294 93 V C -0.821 175.405 176.094 0.221 0.000 1.036 93 V CA -0.790 61.608 62.300 0.163 0.000 0.876 93 V CB 1.712 33.626 31.823 0.152 0.000 1.012 93 V HN 0.376 nan 8.190 nan 0.000 0.432 94 V N 6.525 126.582 119.914 0.238 0.000 2.448 94 V HA 0.780 4.900 4.120 0.000 0.000 0.295 94 V C -0.493 175.818 176.094 0.361 0.000 1.025 94 V CA -0.497 61.939 62.300 0.228 0.000 0.859 94 V CB 1.399 33.328 31.823 0.175 0.000 0.988 94 V HN 0.833 nan 8.190 nan 0.000 0.431 95 F N 1.182 121.227 119.950 0.160 0.000 2.711 95 F HA 0.763 5.290 4.527 0.000 0.000 0.313 95 F C -0.558 175.335 175.800 0.155 0.000 1.141 95 F CA -0.921 57.167 58.000 0.148 0.000 0.941 95 F CB 1.512 40.595 39.000 0.139 0.000 1.349 95 F HN 0.222 nan 8.300 nan 0.000 0.464 96 T N 2.107 116.780 114.554 0.199 0.000 2.749 96 T HA 0.703 5.053 4.350 0.000 0.000 0.287 96 T C -0.155 174.650 174.700 0.175 0.000 0.970 96 T CA -0.248 61.900 62.100 0.080 0.000 0.980 96 T CB 1.004 69.930 68.868 0.096 0.000 0.924 96 T HN 0.902 nan 8.240 nan 0.000 0.456 97 A N 4.191 126.997 122.820 -0.023 0.000 2.309 97 A HA 0.487 4.807 4.320 0.000 0.000 0.290 97 A C 0.255 177.843 177.584 0.006 0.000 1.206 97 A CA -0.635 51.337 52.037 -0.108 0.000 0.850 97 A CB 0.046 18.634 19.000 -0.687 0.000 1.118 97 A HN 0.892 nan 8.150 nan 0.000 0.523 98 N N 1.768 120.573 118.700 0.176 0.000 2.269 98 N HA 0.214 4.954 4.740 0.000 0.000 0.304 98 N C -1.265 174.333 175.510 0.145 0.000 1.072 98 N CA -0.692 52.434 53.050 0.126 0.000 0.802 98 N CB 1.281 39.847 38.487 0.132 0.000 1.348 98 N HN 0.494 nan 8.380 nan 0.000 0.484 99 D N 1.614 122.065 120.400 0.085 0.000 3.085 99 D HA 0.003 4.643 4.640 0.000 0.000 0.243 99 D C 0.214 176.557 176.300 0.072 0.000 1.232 99 D CA 0.204 54.256 54.000 0.085 0.000 0.913 99 D CB -0.111 40.722 40.800 0.056 0.000 1.108 99 D HN 0.445 nan 8.370 nan 0.000 0.468 100 S N -0.119 115.628 115.700 0.079 0.000 4.069 100 S HA 0.456 4.926 4.470 0.000 0.000 0.192 100 S C 0.952 175.578 174.600 0.044 0.000 1.441 100 S CA -0.120 58.113 58.200 0.054 0.000 0.994 100 S CB -0.139 63.092 63.200 0.051 0.000 1.456 100 S HN 0.434 nan 8.310 nan 0.000 0.458 101 G N 2.197 111.025 108.800 0.046 0.000 2.796 101 G HA2 -0.108 3.852 3.960 0.000 0.000 0.571 101 G HA3 -0.108 3.852 3.960 0.000 0.000 0.571 101 G C -3.048 171.880 174.900 0.047 0.000 1.370 101 G CA -1.090 44.033 45.100 0.038 0.000 0.856 101 G HN 0.507 nan 8.290 nan 0.000 0.538 102 P HA 0.292 nan 4.420 nan 0.000 0.263 102 P C 0.109 177.428 177.300 0.031 0.000 1.175 102 P CA 0.640 63.767 63.100 0.044 0.000 0.761 102 P CB 0.296 32.012 31.700 0.027 0.000 0.794 103 R N 2.535 123.070 120.500 0.059 0.000 2.522 103 R HA 0.351 4.691 4.340 0.000 0.000 0.273 103 R C -0.531 175.791 176.300 0.037 0.000 1.133 103 R CA -0.725 55.369 56.100 -0.011 0.000 0.969 103 R CB 2.146 32.438 30.300 -0.014 0.000 1.235 103 R HN 0.426 nan 8.270 nan 0.000 0.433 104 R N 2.263 122.711 120.500 -0.088 0.000 2.514 104 R HA 0.390 4.730 4.340 0.000 0.000 0.301 104 R C -1.143 175.066 176.300 -0.152 0.000 0.962 104 R CA -0.692 55.399 56.100 -0.014 0.000 0.882 104 R CB 1.475 31.759 30.300 -0.027 0.000 1.143 104 R HN 0.426 nan 8.270 nan 0.000 0.452 105 Y N 0.534 120.803 120.300 -0.051 0.000 2.328 105 Y HA 0.277 4.828 4.550 0.000 0.000 0.337 105 Y C 0.122 175.941 175.900 -0.136 0.000 0.966 105 Y CA -0.481 57.560 58.100 -0.097 0.000 1.136 105 Y CB 2.326 40.734 38.460 -0.087 0.000 1.170 105 Y HN 0.388 nan 8.280 nan 0.000 0.470 106 T N 5.402 119.936 114.554 -0.033 0.000 2.791 106 T HA 0.445 4.795 4.350 0.000 0.000 0.288 106 T C -0.435 174.216 174.700 -0.082 0.000 0.999 106 T CA -0.538 61.528 62.100 -0.056 0.000 0.952 106 T CB 0.382 69.218 68.868 -0.054 0.000 0.938 106 T HN 0.259 nan 8.240 nan 0.000 0.444 107 I N 3.512 124.029 120.570 -0.089 0.000 2.291 107 I HA 0.448 4.618 4.170 0.000 0.000 0.290 107 I C 0.614 176.689 176.117 -0.070 0.000 1.050 107 I CA -0.870 60.375 61.300 -0.092 0.000 1.245 107 I CB 0.137 38.087 38.000 -0.083 0.000 1.405 107 I HN 0.637 nan 8.210 nan 0.000 0.478 108 A N 5.984 128.772 122.820 -0.054 0.000 2.274 108 A HA 0.831 5.151 4.320 0.000 0.000 0.309 108 A C 0.008 177.580 177.584 -0.020 0.000 1.226 108 A CA -0.448 51.564 52.037 -0.042 0.000 0.853 108 A CB 0.812 19.794 19.000 -0.031 0.000 1.146 108 A HN 0.793 nan 8.150 nan 0.000 0.518 109 A N 2.295 125.097 122.820 -0.030 0.000 2.356 109 A HA 0.657 4.977 4.320 0.000 0.000 0.310 109 A C -1.109 176.477 177.584 0.004 0.000 1.075 109 A CA -0.435 51.600 52.037 -0.004 0.000 0.746 109 A CB 0.980 19.951 19.000 -0.049 0.000 1.221 109 A HN 1.383 nan 8.150 nan 0.000 0.443 110 L N 3.610 124.871 121.223 0.063 0.000 2.305 110 L HA 0.682 5.022 4.340 0.000 0.000 0.284 110 L C -1.140 175.824 176.870 0.158 0.000 1.013 110 L CA -0.225 54.664 54.840 0.082 0.000 0.819 110 L CB 0.923 43.029 42.059 0.079 0.000 1.227 110 L HN 0.622 nan 8.230 nan 0.000 0.417 111 L N 4.093 125.427 121.223 0.186 0.000 2.325 111 L HA 0.739 5.079 4.340 0.000 0.000 0.278 111 L C -0.028 177.157 176.870 0.525 0.000 1.023 111 L CA -0.449 54.608 54.840 0.362 0.000 0.811 111 L CB 1.765 44.030 42.059 0.344 0.000 1.249 111 L HN 0.595 nan 8.230 nan 0.000 0.431 112 S N 1.182 117.179 115.700 0.495 0.000 2.564 112 S HA 0.398 4.868 4.470 0.000 0.000 0.274 112 S C -2.106 172.495 174.600 0.001 0.000 1.124 112 S CA -0.823 57.526 58.200 0.249 0.000 0.869 112 S CB 2.490 65.777 63.200 0.145 0.000 1.105 112 S HN 0.352 nan 8.310 nan 0.000 0.472 113 P HA -0.100 nan 4.420 nan 0.000 0.216 113 P C 0.185 177.360 177.300 -0.209 0.000 1.150 113 P CA 1.508 64.210 63.100 -0.662 0.000 0.843 113 P CB 0.091 31.445 31.700 -0.577 0.000 0.787 114 H N -2.821 116.229 119.070 -0.034 0.000 2.581 114 H HA 0.493 5.049 4.556 -0.000 0.000 0.275 114 H C -0.246 175.159 175.328 0.128 0.000 1.126 114 H CA -0.063 55.999 56.048 0.023 0.000 1.097 114 H CB 0.501 30.169 29.762 -0.157 0.000 1.626 114 H HN -0.092 nan 8.280 nan 0.000 0.565 115 S N 0.420 116.279 115.700 0.264 0.000 2.542 115 S HA 0.465 4.935 4.470 0.000 0.000 0.276 115 S C -2.089 172.617 174.600 0.176 0.000 1.148 115 S CA -0.804 57.485 58.200 0.149 0.000 0.886 115 S CB 0.592 63.830 63.200 0.064 0.000 1.109 115 S HN 0.296 nan 8.310 nan 0.000 0.458 116 Y N 0.485 120.789 120.300 0.007 0.000 2.562 116 Y HA 0.854 5.404 4.550 -0.000 0.000 0.345 116 Y C -0.632 175.268 175.900 0.000 0.000 1.045 116 Y CA -0.961 57.143 58.100 0.007 0.000 1.028 116 Y CB 1.272 39.707 38.460 -0.041 0.000 1.297 116 Y HN 0.518 nan 8.280 nan 0.000 0.463 117 S N 1.336 117.172 115.700 0.226 0.000 2.500 117 S HA 0.726 5.196 4.470 0.000 0.000 0.301 117 S C -1.318 173.390 174.600 0.180 0.000 1.092 117 S CA -0.326 57.953 58.200 0.131 0.000 1.030 117 S CB 1.549 64.791 63.200 0.070 0.000 1.031 117 S HN 1.002 nan 8.310 nan 0.000 0.483 118 T N 3.005 117.648 114.554 0.149 0.000 2.921 118 T HA 0.676 5.026 4.350 0.000 0.000 0.297 118 T C -1.223 173.511 174.700 0.057 0.000 1.013 118 T CA -0.238 61.928 62.100 0.109 0.000 0.990 118 T CB 1.247 70.201 68.868 0.144 0.000 1.023 118 T HN 0.624 nan 8.240 nan 0.000 0.447 119 T N 3.169 117.736 114.554 0.022 0.000 2.893 119 T HA 0.764 5.114 4.350 0.000 0.000 0.291 119 T C -0.742 173.938 174.700 -0.033 0.000 1.028 119 T CA -0.697 61.403 62.100 -0.000 0.000 0.995 119 T CB 1.647 70.513 68.868 -0.003 0.000 1.051 119 T HN 0.812 nan 8.240 nan 0.000 0.470 120 A N 2.213 125.005 122.820 -0.047 0.000 2.267 120 A HA 0.667 4.987 4.320 0.000 0.000 0.315 120 A C -0.367 177.166 177.584 -0.085 0.000 1.297 120 A CA -0.605 51.378 52.037 -0.090 0.000 0.865 120 A CB 0.362 19.290 19.000 -0.120 0.000 1.165 120 A HN 0.683 nan 8.150 nan 0.000 0.513 121 V N 4.065 123.923 119.914 -0.093 0.000 2.334 121 V HA 0.255 4.375 4.120 0.000 0.000 0.267 121 V C -0.157 175.848 176.094 -0.148 0.000 1.040 121 V CA -0.365 61.878 62.300 -0.094 0.000 0.866 121 V CB 0.985 32.766 31.823 -0.070 0.000 1.019 121 V HN 0.567 nan 8.190 nan 0.000 0.468 122 V N 5.256 125.063 119.914 -0.179 0.000 2.311 122 V HA 0.512 4.632 4.120 0.000 0.000 0.275 122 V C 0.513 176.485 176.094 -0.203 0.000 1.022 122 V CA -0.238 61.886 62.300 -0.294 0.000 0.830 122 V CB 1.334 32.945 31.823 -0.353 0.000 1.012 122 V HN 0.991 nan 8.190 nan 0.000 0.452 123 T N 1.195 115.639 114.554 -0.183 0.000 2.942 123 T HA 0.538 4.888 4.350 0.000 0.000 0.289 123 T C -0.324 174.317 174.700 -0.099 0.000 1.044 123 T CA -0.796 61.236 62.100 -0.113 0.000 1.023 123 T CB 2.440 71.262 68.868 -0.077 0.000 1.123 123 T HN 0.443 nan 8.240 nan 0.000 0.512 124 N N 0.000 118.663 118.700 -0.061 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667