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 3djs_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGHT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 174.947 174.990 -0.072 0.000 1.270 10 C CA 0.000 58.996 59.018 -0.036 0.000 1.963 10 C CB 0.000 27.710 27.740 -0.050 0.000 2.134 11 P HA 0.122 nan 4.420 nan 0.000 0.241 11 P C -0.117 177.038 177.300 -0.241 0.000 1.191 11 P CA 0.511 63.550 63.100 -0.102 0.000 0.771 11 P CB 0.222 31.926 31.700 0.007 0.000 0.929 12 L N -0.010 120.986 121.223 -0.378 0.000 2.457 12 L HA 0.515 4.855 4.340 0.000 0.000 0.266 12 L C -0.935 175.813 176.870 -0.203 0.000 0.979 12 L CA -0.704 53.928 54.840 -0.347 0.000 0.857 12 L CB 1.501 43.169 42.059 -0.653 0.000 1.213 12 L HN -0.229 nan 8.230 nan 0.000 0.418 13 M N 4.549 124.071 119.600 -0.129 0.000 2.528 13 M HA 0.651 5.131 4.480 0.000 0.000 0.321 13 M C -1.543 174.691 176.300 -0.110 0.000 1.153 13 M CA -0.686 54.542 55.300 -0.120 0.000 0.951 13 M CB 2.237 34.784 32.600 -0.087 0.000 1.705 13 M HN 0.346 nan 8.290 nan 0.000 0.451 14 V N 3.783 123.624 119.914 -0.122 0.000 2.588 14 V HA 0.520 4.640 4.120 0.000 0.000 0.304 14 V C -0.624 175.407 176.094 -0.104 0.000 1.042 14 V CA -0.861 61.373 62.300 -0.109 0.000 0.877 14 V CB 2.070 33.822 31.823 -0.118 0.000 0.996 14 V HN 0.815 nan 8.190 nan 0.000 0.425 15 K N 3.717 124.063 120.400 -0.090 0.000 2.397 15 K HA 0.813 5.133 4.320 0.000 0.000 0.253 15 K C -1.897 174.649 176.600 -0.091 0.000 0.932 15 K CA -0.483 55.754 56.287 -0.085 0.000 0.795 15 K CB 2.249 34.710 32.500 -0.065 0.000 1.159 15 K HN 0.476 nan 8.250 nan 0.000 0.424 16 V N 5.619 125.465 119.914 -0.113 0.000 2.531 16 V HA 0.468 4.589 4.120 0.000 0.000 0.301 16 V C -0.532 175.476 176.094 -0.143 0.000 1.034 16 V CA -0.879 61.333 62.300 -0.146 0.000 0.865 16 V CB 1.456 33.147 31.823 -0.220 0.000 0.995 16 V HN 0.709 nan 8.190 nan 0.000 0.424 17 L N 3.108 124.268 121.223 -0.105 0.000 2.333 17 L HA 0.658 4.998 4.340 0.000 0.000 0.269 17 L C -0.699 176.142 176.870 -0.048 0.000 1.010 17 L CA -0.590 54.211 54.840 -0.064 0.000 0.818 17 L CB 2.212 44.264 42.059 -0.012 0.000 1.306 17 L HN 0.564 nan 8.230 nan 0.000 0.430 18 D N 1.219 121.620 120.400 0.001 0.000 2.427 18 D HA 0.347 4.987 4.640 0.000 0.000 0.226 18 D C 0.472 176.887 176.300 0.190 0.000 1.076 18 D CA -0.364 53.700 54.000 0.107 0.000 0.849 18 D CB 2.159 43.035 40.800 0.126 0.000 1.052 18 D HN 0.600 nan 8.370 nan 0.000 0.515 19 A N 3.288 126.261 122.820 0.256 0.000 2.168 19 A HA -0.007 4.313 4.320 0.000 0.000 0.215 19 A C 1.896 179.602 177.584 0.203 0.000 1.152 19 A CA 0.646 52.804 52.037 0.201 0.000 0.716 19 A CB 0.098 19.208 19.000 0.184 0.000 0.794 19 A HN 0.484 nan 8.150 nan 0.000 0.465 20 V N -0.776 119.316 119.914 0.296 0.000 2.500 20 V HA -0.075 4.045 4.120 0.000 0.000 0.243 20 V C 2.422 178.631 176.094 0.191 0.000 1.039 20 V CA 1.818 64.265 62.300 0.245 0.000 1.053 20 V CB -0.524 31.505 31.823 0.344 0.000 0.695 20 V HN 0.501 nan 8.190 nan 0.000 0.463 21 R N -0.152 120.471 120.500 0.207 0.000 2.254 21 R HA 0.281 4.622 4.340 0.000 0.000 0.195 21 R C 1.319 177.681 176.300 0.103 0.000 0.957 21 R CA 0.657 56.841 56.100 0.140 0.000 1.024 21 R CB 0.349 30.733 30.300 0.139 0.000 0.952 21 R HN 0.547 nan 8.270 nan 0.000 0.484 22 G N 1.534 110.397 108.800 0.105 0.000 2.289 22 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 22 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 22 G C -0.269 174.667 174.900 0.059 0.000 1.089 22 G CA 0.413 45.557 45.100 0.074 0.000 0.939 22 G HN 0.436 nan 8.290 nan 0.000 0.499 23 S N -1.495 114.242 115.700 0.062 0.000 2.615 23 S HA 0.882 5.352 4.470 0.000 0.000 0.269 23 S C -3.077 171.536 174.600 0.022 0.000 1.161 23 S CA -1.047 57.178 58.200 0.042 0.000 0.817 23 S CB 2.907 66.138 63.200 0.053 0.000 1.131 23 S HN 0.255 nan 8.310 nan 0.000 0.467 24 P HA 0.328 nan 4.420 nan 0.000 0.269 24 P C -0.782 176.491 177.300 -0.045 0.000 1.215 24 P CA -0.046 63.036 63.100 -0.030 0.000 0.780 24 P CB 0.159 31.843 31.700 -0.027 0.000 0.898 25 A N 3.791 126.523 122.820 -0.148 0.000 2.316 25 A HA 0.456 4.776 4.320 0.000 0.000 0.311 25 A C 0.199 177.675 177.584 -0.181 0.000 1.339 25 A CA -0.521 51.333 52.037 -0.304 0.000 0.960 25 A CB -0.775 17.772 19.000 -0.754 0.000 1.152 25 A HN 0.437 nan 8.150 nan 0.000 0.547 26 I N 1.909 122.485 120.570 0.010 0.000 2.488 26 I HA 0.276 4.446 4.170 0.000 0.000 0.299 26 I C 0.830 176.982 176.117 0.057 0.000 0.984 26 I CA -0.357 60.955 61.300 0.020 0.000 1.250 26 I CB 1.214 39.236 38.000 0.038 0.000 1.389 26 I HN 0.800 nan 8.210 nan 0.000 0.488 27 N N 2.642 121.351 118.700 0.015 0.000 2.747 27 N HA -0.147 4.593 4.740 0.000 0.000 0.249 27 N C -1.074 174.455 175.510 0.031 0.000 1.107 27 N CA 0.353 53.418 53.050 0.024 0.000 0.707 27 N CB -0.703 37.807 38.487 0.037 0.000 1.054 27 N HN 0.303 nan 8.380 nan 0.000 0.555 28 V N 0.416 120.315 119.914 -0.025 0.000 2.432 28 V HA 0.696 4.816 4.120 0.000 0.000 0.275 28 V C 1.041 177.106 176.094 -0.049 0.000 1.043 28 V CA -0.505 61.764 62.300 -0.052 0.000 0.925 28 V CB 1.283 32.982 31.823 -0.206 0.000 0.985 28 V HN 0.408 nan 8.190 nan 0.000 0.466 29 A N 5.267 128.083 122.820 -0.007 0.000 2.488 29 A HA 0.579 4.900 4.320 0.000 0.000 0.249 29 A C -0.314 177.271 177.584 0.002 0.000 1.083 29 A CA -0.074 51.965 52.037 0.004 0.000 0.768 29 A CB 0.225 19.278 19.000 0.088 0.000 1.017 29 A HN 0.755 nan 8.150 nan 0.000 0.496 30 V N 4.791 124.657 119.914 -0.081 0.000 2.577 30 V HA 0.375 4.495 4.120 0.000 0.000 0.303 30 V C -0.542 175.421 176.094 -0.217 0.000 1.042 30 V CA -0.583 61.669 62.300 -0.081 0.000 0.872 30 V CB 1.644 33.388 31.823 -0.133 0.000 0.998 30 V HN 0.965 nan 8.190 nan 0.000 0.423 31 H N 2.892 121.872 119.070 -0.151 0.000 2.489 31 H HA 0.646 5.202 4.556 0.001 0.000 0.343 31 H C -1.142 173.961 175.328 -0.374 0.000 1.086 31 H CA -0.573 55.291 56.048 -0.307 0.000 1.198 31 H CB 2.604 32.170 29.762 -0.327 0.000 1.490 31 H HN 0.416 nan 8.280 nan 0.000 0.504 32 V N 4.641 124.345 119.914 -0.350 0.000 2.513 32 V HA 0.354 4.474 4.120 0.000 0.000 0.299 32 V C -0.591 175.321 176.094 -0.302 0.000 1.035 32 V CA -0.631 61.585 62.300 -0.140 0.000 0.889 32 V CB 1.034 32.931 31.823 0.124 0.000 0.988 32 V HN 0.486 nan 8.190 nan 0.000 0.440 33 F N 2.251 122.311 119.950 0.184 0.000 2.563 33 F HA 0.657 5.184 4.527 0.001 0.000 0.316 33 F C 0.297 176.200 175.800 0.173 0.000 1.076 33 F CA -0.894 57.248 58.000 0.236 0.000 0.921 33 F CB 1.864 40.986 39.000 0.203 0.000 1.209 33 F HN 0.215 nan 8.300 nan 0.000 0.462 34 R N 1.514 122.175 120.500 0.268 0.000 2.346 34 R HA 0.300 4.640 4.340 0.000 0.000 0.311 34 R C -0.395 175.878 176.300 -0.045 0.000 0.983 34 R CA -0.942 55.029 56.100 -0.215 0.000 0.880 34 R CB 1.618 31.762 30.300 -0.260 0.000 1.100 34 R HN 0.621 nan 8.270 nan 0.000 0.453 35 K N 2.271 122.495 120.400 -0.294 0.000 2.368 35 K HA 0.217 4.537 4.320 0.000 0.000 0.282 35 K C -0.770 175.591 176.600 -0.398 0.000 1.035 35 K CA -0.149 55.763 56.287 -0.625 0.000 0.973 35 K CB 0.942 32.924 32.500 -0.862 0.000 0.957 35 K HN 0.618 nan 8.250 nan 0.000 0.474 36 A N 3.514 126.124 122.820 -0.351 0.000 2.293 36 A HA 0.488 4.808 4.320 0.000 0.000 0.302 36 A C 1.150 178.600 177.584 -0.225 0.000 1.119 36 A CA 0.084 51.989 52.037 -0.220 0.000 0.823 36 A CB 0.955 19.870 19.000 -0.143 0.000 1.097 36 A HN 0.985 nan 8.150 nan 0.000 0.491 37 A N 1.370 124.094 122.820 -0.160 0.000 1.969 37 A HA -0.240 4.080 4.320 0.000 0.000 0.223 37 A C 1.206 178.706 177.584 -0.141 0.000 1.218 37 A CA 2.210 54.166 52.037 -0.136 0.000 0.667 37 A CB -0.748 18.196 19.000 -0.094 0.000 0.826 37 A HN 0.875 nan 8.150 nan 0.000 0.472 38 D N -0.671 119.645 120.400 -0.139 0.000 2.519 38 D HA 0.175 4.816 4.640 0.000 0.000 0.238 38 D C -0.727 175.464 176.300 -0.182 0.000 1.192 38 D CA 0.433 54.354 54.000 -0.132 0.000 0.835 38 D CB -0.669 40.072 40.800 -0.098 0.000 0.975 38 D HN 0.404 nan 8.370 nan 0.000 0.490 39 D N -0.056 120.195 120.400 -0.248 0.000 2.737 39 D HA -0.159 4.481 4.640 0.000 0.000 0.233 39 D C -0.582 175.447 176.300 -0.452 0.000 1.155 39 D CA 1.086 54.874 54.000 -0.354 0.000 0.667 39 D CB -1.935 38.717 40.800 -0.248 0.000 1.060 39 D HN 0.303 nan 8.370 nan 0.000 0.427 40 T N -0.892 113.406 114.554 -0.426 0.000 2.885 40 T HA 0.475 4.825 4.350 0.000 0.000 0.285 40 T C 0.092 174.537 174.700 -0.424 0.000 1.019 40 T CA -0.723 61.156 62.100 -0.369 0.000 1.010 40 T CB 0.910 69.683 68.868 -0.158 0.000 1.022 40 T HN 0.097 nan 8.240 nan 0.000 0.466 41 W N 3.691 124.924 121.300 -0.111 0.000 2.433 41 W HA 0.279 4.939 4.660 0.000 0.000 0.331 41 W C 0.812 177.364 176.519 0.056 0.000 1.110 41 W CA -0.786 56.495 57.345 -0.108 0.000 1.450 41 W CB 0.303 29.531 29.460 -0.387 0.000 1.348 41 W HN 0.595 nan 8.180 nan 0.000 0.415 42 E N 4.968 125.361 120.200 0.321 0.000 2.167 42 E HA 0.275 4.625 4.350 0.000 0.000 0.284 42 E C -2.280 174.607 176.600 0.478 0.000 1.016 42 E CA -2.340 54.251 56.400 0.319 0.000 0.817 42 E CB 0.831 30.634 29.700 0.172 0.000 1.080 42 E HN 0.049 nan 8.360 nan 0.000 0.397 43 P HA -0.175 nan 4.420 nan 0.000 0.266 43 P C -0.849 176.586 177.300 0.224 0.000 1.162 43 P CA 0.605 63.844 63.100 0.232 0.000 0.758 43 P CB 0.126 31.926 31.700 0.167 0.000 0.774 44 F N 2.227 122.140 119.950 -0.062 0.000 2.675 44 F HA 0.537 5.064 4.527 0.000 0.000 0.315 44 F C -0.305 175.469 175.800 -0.044 0.000 0.888 44 F CA 0.712 58.724 58.000 0.021 0.000 1.100 44 F CB 0.552 39.633 39.000 0.135 0.000 0.908 44 F HN 0.443 nan 8.300 nan 0.000 0.657 45 A N 0.144 122.847 122.820 -0.195 0.000 2.599 45 A HA 0.673 4.994 4.320 0.000 0.000 0.294 45 A C -1.099 176.309 177.584 -0.294 0.000 1.055 45 A CA 0.121 51.962 52.037 -0.328 0.000 0.683 45 A CB 0.634 19.400 19.000 -0.389 0.000 1.278 45 A HN 0.686 nan 8.150 nan 0.000 0.412 46 S N -0.348 115.179 115.700 -0.289 0.000 2.587 46 S HA 0.979 5.450 4.470 0.000 0.000 0.269 46 S C -0.234 174.247 174.600 -0.199 0.000 1.154 46 S CA 0.042 58.017 58.200 -0.375 0.000 0.824 46 S CB 1.113 63.943 63.200 -0.617 0.000 1.118 46 S HN 2.742 nan 8.310 nan 0.000 0.462 47 G N 0.535 109.190 108.800 -0.242 0.000 2.321 47 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 47 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 47 G C -2.373 172.468 174.900 -0.097 0.000 1.287 47 G CA -0.914 44.153 45.100 -0.056 0.000 0.846 47 G HN 0.632 nan 8.290 nan 0.000 0.508 48 K N 1.076 121.462 120.400 -0.023 0.000 2.207 48 K HA 0.587 4.907 4.320 0.000 0.000 0.255 48 K C 0.302 176.886 176.600 -0.027 0.000 0.941 48 K CA -0.499 55.771 56.287 -0.029 0.000 0.825 48 K CB 1.721 34.217 32.500 -0.007 0.000 1.119 48 K HN 0.893 nan 8.250 nan 0.000 0.430 49 T N -1.028 113.493 114.554 -0.055 0.000 2.926 49 T HA 0.098 4.448 4.350 0.000 0.000 0.307 49 T C 0.904 175.586 174.700 -0.030 0.000 1.059 49 T CA -0.568 61.496 62.100 -0.061 0.000 1.122 49 T CB 0.509 69.319 68.868 -0.098 0.000 0.972 49 T HN 0.544 nan 8.240 nan 0.000 0.545 50 S N 1.445 117.131 115.700 -0.023 0.000 2.640 50 S HA 0.212 4.682 4.470 0.000 0.000 0.262 50 S C 1.074 175.665 174.600 -0.014 0.000 1.232 50 S CA -0.572 57.622 58.200 -0.010 0.000 0.988 50 S CB 0.303 63.501 63.200 -0.004 0.000 1.034 50 S HN 0.732 nan 8.310 nan 0.000 0.569 51 E N 0.551 120.747 120.200 -0.007 0.000 2.265 51 E HA -0.065 4.285 4.350 0.000 0.000 0.196 51 E C 1.957 178.551 176.600 -0.010 0.000 0.996 51 E CA 1.384 57.781 56.400 -0.004 0.000 0.832 51 E CB -0.356 29.343 29.700 -0.001 0.000 0.756 51 E HN 0.734 nan 8.360 nan 0.000 0.491 52 S N -1.986 113.705 115.700 -0.015 0.000 2.575 52 S HA 0.234 4.705 4.470 0.000 0.000 0.215 52 S C 1.561 176.140 174.600 -0.035 0.000 0.966 52 S CA 0.299 58.487 58.200 -0.020 0.000 0.911 52 S CB 0.408 63.597 63.200 -0.018 0.000 0.780 52 S HN 0.287 nan 8.310 nan 0.000 0.514 53 G N 0.700 109.473 108.800 -0.046 0.000 2.143 53 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 53 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 53 G C -0.346 174.505 174.900 -0.081 0.000 0.981 53 G CA 0.121 45.176 45.100 -0.075 0.000 0.665 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 E N -0.680 119.481 120.200 -0.064 0.000 2.214 54 E HA 0.639 4.989 4.350 0.000 0.000 0.274 54 E C -0.300 176.249 176.600 -0.084 0.000 0.977 54 E CA -1.019 55.338 56.400 -0.072 0.000 0.827 54 E CB 2.129 31.797 29.700 -0.053 0.000 1.130 54 E HN 0.231 nan 8.360 nan 0.000 0.394 55 L N 3.446 124.592 121.223 -0.130 0.000 2.282 55 L HA 0.217 4.557 4.340 0.000 0.000 0.288 55 L C 0.955 177.670 176.870 -0.259 0.000 1.033 55 L CA 0.079 54.797 54.840 -0.203 0.000 0.807 55 L CB 0.406 42.300 42.059 -0.276 0.000 1.209 55 L HN 0.697 nan 8.230 nan 0.000 0.423 56 H N 3.830 122.851 119.070 -0.081 0.000 2.278 56 H HA -0.111 4.445 4.556 0.000 0.000 0.287 56 H C 0.930 176.205 175.328 -0.089 0.000 1.107 56 H CA 0.799 56.808 56.048 -0.064 0.000 1.192 56 H CB -1.292 28.454 29.762 -0.028 0.000 1.346 56 H HN 1.027 nan 8.280 nan 0.000 0.478 57 G N 1.300 109.752 108.800 -0.579 0.000 2.402 57 G HA2 -0.301 3.660 3.960 0.000 0.000 0.206 57 G HA3 -0.301 3.660 3.960 0.000 0.000 0.206 57 G C 0.203 175.112 174.900 0.016 0.000 0.637 57 G CA 0.456 45.367 45.100 -0.315 0.000 0.974 57 G HN 1.186 nan 8.290 nan 0.000 0.308 58 H N 0.862 120.052 119.070 0.200 0.000 2.487 58 H HA 0.278 4.835 4.556 0.000 0.000 0.290 58 H C 0.983 176.300 175.328 -0.018 0.000 1.081 58 H CA 0.273 56.366 56.048 0.075 0.000 1.116 58 H CB -0.147 29.633 29.762 0.029 0.000 1.560 58 H HN 0.620 nan 8.280 nan 0.000 0.548 59 T N -0.560 113.967 114.554 -0.045 0.000 2.868 59 T HA 0.206 4.556 4.350 0.000 0.000 0.292 59 T C 0.446 175.177 174.700 0.051 0.000 1.028 59 T CA -0.430 61.649 62.100 -0.035 0.000 1.059 59 T CB 2.277 71.060 68.868 -0.142 0.000 0.991 59 T HN 0.270 nan 8.240 nan 0.000 0.531 60 T N -0.316 114.297 114.554 0.100 0.000 2.945 60 T HA 0.285 4.635 4.350 0.000 0.000 0.286 60 T C 1.199 176.011 174.700 0.187 0.000 1.025 60 T CA -0.630 61.539 62.100 0.115 0.000 1.039 60 T CB 1.375 70.300 68.868 0.095 0.000 1.068 60 T HN 0.861 nan 8.240 nan 0.000 0.497 61 E N 0.676 120.980 120.200 0.173 0.000 2.114 61 E HA -0.226 4.124 4.350 0.000 0.000 0.199 61 E C 1.647 178.388 176.600 0.234 0.000 1.008 61 E CA 1.868 58.405 56.400 0.229 0.000 0.810 61 E CB 0.046 29.843 29.700 0.161 0.000 0.739 61 E HN 0.741 nan 8.360 nan 0.000 0.456 62 E N 0.569 120.873 120.200 0.173 0.000 2.051 62 E HA -0.228 4.122 4.350 0.000 0.000 0.192 62 E C 1.674 178.386 176.600 0.187 0.000 0.991 62 E CA 1.957 58.446 56.400 0.148 0.000 0.799 62 E CB -0.003 29.762 29.700 0.108 0.000 0.748 62 E HN 0.447 nan 8.360 nan 0.000 0.449 63 E N -0.826 119.518 120.200 0.239 0.000 2.358 63 E HA -0.123 4.227 4.350 0.000 0.000 0.195 63 E C 0.418 177.307 176.600 0.482 0.000 1.010 63 E CA 0.166 56.753 56.400 0.311 0.000 0.856 63 E CB -0.282 29.589 29.700 0.285 0.000 0.795 63 E HN 0.213 nan 8.360 nan 0.000 0.504 64 F N 3.780 123.898 119.950 0.280 0.000 2.669 64 F HA 0.184 4.711 4.527 0.000 0.000 0.353 64 F C 0.198 176.084 175.800 0.143 0.000 1.192 64 F CA -1.728 56.403 58.000 0.219 0.000 1.317 64 F CB -0.224 38.866 39.000 0.150 0.000 1.652 64 F HN -0.146 nan 8.300 nan 0.000 0.608 65 V N 0.857 120.784 119.914 0.022 0.000 3.185 65 V HA 0.273 4.393 4.120 0.000 0.000 0.305 65 V C 0.379 176.371 176.094 -0.171 0.000 1.090 65 V CA -0.981 61.279 62.300 -0.067 0.000 1.107 65 V CB 0.650 32.478 31.823 0.009 0.000 1.061 65 V HN 0.587 nan 8.190 nan 0.000 0.480 66 E N 1.640 121.762 120.200 -0.129 0.000 2.437 66 E HA 0.500 4.850 4.350 0.000 0.000 0.263 66 E C 0.112 176.660 176.600 -0.087 0.000 1.030 66 E CA 0.781 57.121 56.400 -0.101 0.000 0.934 66 E CB 0.238 29.902 29.700 -0.060 0.000 0.943 66 E HN 1.657 nan 8.360 nan 0.000 0.444 67 G N 2.021 110.776 108.800 -0.076 0.000 2.337 67 G HA2 0.231 4.191 3.960 0.000 0.000 0.298 67 G HA3 0.231 4.191 3.960 0.000 0.000 0.298 67 G C -1.279 173.497 174.900 -0.207 0.000 1.335 67 G CA -0.715 44.256 45.100 -0.214 0.000 0.875 67 G HN 0.571 nan 8.290 nan 0.000 0.579 68 I N 0.922 121.307 120.570 -0.308 0.000 2.315 68 I HA 0.435 4.606 4.170 0.000 0.000 0.291 68 I C -0.731 175.185 176.117 -0.336 0.000 1.006 68 I CA -0.537 60.640 61.300 -0.206 0.000 1.265 68 I CB 0.930 38.873 38.000 -0.096 0.000 1.387 68 I HN 0.386 nan 8.210 nan 0.000 0.475 69 Y N 5.585 125.634 120.300 -0.419 0.000 2.446 69 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 69 Y C 0.091 175.709 175.900 -0.471 0.000 1.055 69 Y CA -0.714 57.107 58.100 -0.466 0.000 1.101 69 Y CB 1.673 39.628 38.460 -0.842 0.000 1.221 69 Y HN 0.385 nan 8.280 nan 0.000 0.460 70 K N 1.998 122.325 120.400 -0.121 0.000 2.324 70 K HA 0.717 5.037 4.320 0.000 0.000 0.253 70 K C -1.992 174.641 176.600 0.055 0.000 0.932 70 K CA -0.626 55.524 56.287 -0.229 0.000 0.799 70 K CB 1.515 33.507 32.500 -0.846 0.000 1.154 70 K HN 0.536 nan 8.250 nan 0.000 0.425 71 V N 4.111 124.088 119.914 0.105 0.000 2.378 71 V HA 0.253 4.373 4.120 0.000 0.000 0.288 71 V C -0.563 175.566 176.094 0.059 0.000 1.016 71 V CA -0.694 61.681 62.300 0.124 0.000 0.840 71 V CB 1.349 33.280 31.823 0.180 0.000 0.994 71 V HN 0.840 nan 8.190 nan 0.000 0.431 72 E N 6.107 126.346 120.200 0.065 0.000 2.145 72 E HA 0.566 4.916 4.350 0.000 0.000 0.270 72 E C -1.394 175.207 176.600 0.002 0.000 0.906 72 E CA -0.619 55.781 56.400 0.000 0.000 0.761 72 E CB 1.489 31.178 29.700 -0.018 0.000 1.116 72 E HN 0.660 nan 8.360 nan 0.000 0.408 73 I N 3.654 124.203 120.570 -0.036 0.000 2.354 73 I HA 0.122 4.292 4.170 0.000 0.000 0.292 73 I C -0.106 176.004 176.117 -0.011 0.000 0.989 73 I CA -0.791 60.479 61.300 -0.050 0.000 1.188 73 I CB 1.517 39.441 38.000 -0.126 0.000 1.342 73 I HN 0.536 nan 8.210 nan 0.000 0.457 74 D N 4.812 125.220 120.400 0.014 0.000 2.608 74 D HA 0.009 4.649 4.640 0.000 0.000 0.224 74 D C 1.494 177.825 176.300 0.052 0.000 1.123 74 D CA -0.038 53.996 54.000 0.057 0.000 1.030 74 D CB 0.481 41.324 40.800 0.072 0.000 1.093 74 D HN 0.672 nan 8.370 nan 0.000 0.497 75 T N -0.730 113.860 114.554 0.059 0.000 2.867 75 T HA -0.152 4.198 4.350 0.000 0.000 0.268 75 T C 1.784 176.612 174.700 0.214 0.000 1.057 75 T CA 0.725 62.872 62.100 0.078 0.000 1.136 75 T CB 0.046 68.995 68.868 0.135 0.000 0.874 75 T HN 0.230 nan 8.240 nan 0.000 0.466 76 K N 1.050 121.579 120.400 0.215 0.000 2.057 76 K HA -0.068 4.252 4.320 0.000 0.000 0.207 76 K C 2.542 179.249 176.600 0.177 0.000 1.049 76 K CA 1.442 57.865 56.287 0.226 0.000 0.931 76 K CB -0.294 32.289 32.500 0.138 0.000 0.714 76 K HN 0.370 nan 8.250 nan 0.000 0.440 77 S N 0.203 115.976 115.700 0.123 0.000 2.382 77 S HA -0.174 4.297 4.470 0.000 0.000 0.228 77 S C 1.593 176.231 174.600 0.063 0.000 1.027 77 S CA 1.214 59.465 58.200 0.085 0.000 0.991 77 S CB -0.494 62.748 63.200 0.070 0.000 0.823 77 S HN 0.416 nan 8.310 nan 0.000 0.469 78 Y N 1.039 121.280 120.300 -0.098 0.000 2.097 78 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 78 Y C 1.893 177.655 175.900 -0.230 0.000 1.152 78 Y CA 1.414 59.367 58.100 -0.245 0.000 1.136 78 Y CB -0.612 37.579 38.460 -0.448 0.000 0.975 78 Y HN 0.277 nan 8.280 nan 0.000 0.498 79 W N 0.655 121.985 121.300 0.049 0.000 2.388 79 W HA -0.117 4.543 4.660 0.000 0.000 0.294 79 W C 2.402 178.881 176.519 -0.067 0.000 1.212 79 W CA 1.289 58.614 57.345 -0.035 0.000 1.271 79 W CB -0.214 29.293 29.460 0.079 0.000 1.126 79 W HN -0.083 nan 8.180 nan 0.000 0.535 80 K N 0.213 120.713 120.400 0.167 0.000 2.097 80 K HA -0.123 4.197 4.320 0.000 0.000 0.206 80 K C 2.247 178.859 176.600 0.020 0.000 1.049 80 K CA 1.435 57.778 56.287 0.092 0.000 0.933 80 K CB -0.568 31.977 32.500 0.075 0.000 0.717 80 K HN 0.103 nan 8.250 nan 0.000 0.442 81 A N 0.909 123.701 122.820 -0.047 0.000 2.070 81 A HA -0.093 4.228 4.320 0.000 0.000 0.220 81 A C 1.829 179.348 177.584 -0.110 0.000 1.159 81 A CA 1.186 53.171 52.037 -0.086 0.000 0.656 81 A CB -0.377 18.551 19.000 -0.120 0.000 0.800 81 A HN 0.189 nan 8.150 nan 0.000 0.453 82 L N -1.355 119.786 121.223 -0.136 0.000 2.592 82 L HA 0.245 4.585 4.340 0.000 0.000 0.227 82 L C 1.494 178.381 176.870 0.027 0.000 1.127 82 L CA 0.448 55.240 54.840 -0.080 0.000 0.884 82 L CB -0.019 41.969 42.059 -0.117 0.000 1.065 82 L HN 0.517 nan 8.230 nan 0.000 0.457 83 G N 1.283 110.109 108.800 0.043 0.000 2.176 83 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 83 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 83 G C -0.053 174.899 174.900 0.087 0.000 1.024 83 G CA 0.056 45.191 45.100 0.058 0.000 0.755 83 G HN 0.309 nan 8.290 nan 0.000 0.507 84 I N 0.647 121.301 120.570 0.141 0.000 2.509 84 I HA 0.371 4.541 4.170 0.000 0.000 0.293 84 I C 0.435 176.618 176.117 0.110 0.000 1.020 84 I CA -0.776 60.597 61.300 0.122 0.000 1.088 84 I CB 2.098 40.184 38.000 0.144 0.000 1.267 84 I HN 0.046 nan 8.210 nan 0.000 0.430 85 S N 7.516 123.257 115.700 0.069 0.000 2.481 85 S HA 0.286 4.757 4.470 0.000 0.000 0.276 85 S C -2.211 172.383 174.600 -0.010 0.000 1.247 85 S CA -0.759 57.481 58.200 0.066 0.000 1.053 85 S CB 0.300 63.558 63.200 0.097 0.000 0.925 85 S HN 0.376 nan 8.310 nan 0.000 0.491 86 P HA 0.360 nan 4.420 nan 0.000 0.285 86 P C 0.280 177.374 177.300 -0.345 0.000 1.280 86 P CA -0.760 62.215 63.100 -0.208 0.000 0.862 86 P CB 0.883 32.635 31.700 0.086 0.000 1.153 87 F N 0.956 120.430 119.950 -0.794 0.000 2.188 87 F HA 0.114 4.641 4.527 0.000 0.000 0.289 87 F C 0.884 176.411 175.800 -0.456 0.000 1.082 87 F CA 0.929 58.426 58.000 -0.839 0.000 1.282 87 F CB -0.697 37.570 39.000 -1.222 0.000 1.060 87 F HN 0.293 nan 8.300 nan 0.000 0.493 88 H N 0.684 119.659 119.070 -0.159 0.000 2.551 88 H HA 0.148 4.704 4.556 0.000 0.000 0.358 88 H C 1.278 176.497 175.328 -0.181 0.000 1.151 88 H CA 0.033 55.970 56.048 -0.185 0.000 1.374 88 H CB 0.673 30.506 29.762 0.118 0.000 1.473 88 H HN 0.076 nan 8.280 nan 0.000 0.574 89 E N 1.478 121.579 120.200 -0.165 0.000 2.150 89 E HA -0.076 4.275 4.350 0.000 0.000 0.193 89 E C 0.336 176.909 176.600 -0.044 0.000 0.985 89 E CA 1.184 57.491 56.400 -0.155 0.000 0.814 89 E CB 0.136 29.684 29.700 -0.253 0.000 0.752 89 E HN 0.772 nan 8.360 nan 0.000 0.466 90 H N -3.494 115.613 119.070 0.063 0.000 2.904 90 H HA 0.571 5.127 4.556 0.000 0.000 0.290 90 H C -1.493 173.776 175.328 -0.098 0.000 1.437 90 H CA -0.750 55.294 56.048 -0.005 0.000 1.147 90 H CB 0.715 30.461 29.762 -0.028 0.000 1.824 90 H HN -0.064 nan 8.280 nan 0.000 0.505 91 A N 1.153 123.941 122.820 -0.054 0.000 2.287 91 A HA 0.440 4.760 4.320 0.000 0.000 0.317 91 A C -0.485 177.042 177.584 -0.094 0.000 1.220 91 A CA -0.592 51.187 52.037 -0.430 0.000 0.835 91 A CB 0.944 19.324 19.000 -1.033 0.000 1.180 91 A HN 0.582 nan 8.150 nan 0.000 0.500 92 E N 1.626 121.856 120.200 0.050 0.000 2.176 92 E HA 0.516 4.866 4.350 0.000 0.000 0.267 92 E C -1.339 175.314 176.600 0.088 0.000 0.893 92 E CA -0.524 55.918 56.400 0.070 0.000 0.761 92 E CB 2.037 31.798 29.700 0.102 0.000 1.133 92 E HN 0.431 nan 8.360 nan 0.000 0.409 93 V N 4.103 124.069 119.914 0.088 0.000 2.378 93 V HA 0.338 4.458 4.120 0.000 0.000 0.288 93 V C -0.315 175.911 176.094 0.219 0.000 1.016 93 V CA -0.827 61.577 62.300 0.173 0.000 0.840 93 V CB 1.528 33.461 31.823 0.183 0.000 0.994 93 V HN 0.383 nan 8.190 nan 0.000 0.431 94 V N 6.472 126.510 119.914 0.208 0.000 2.448 94 V HA 0.736 4.856 4.120 0.000 0.000 0.295 94 V C -0.498 175.765 176.094 0.283 0.000 1.025 94 V CA -0.490 61.898 62.300 0.147 0.000 0.859 94 V CB 1.200 33.072 31.823 0.081 0.000 0.988 94 V HN 0.840 nan 8.190 nan 0.000 0.431 95 F N 1.060 121.084 119.950 0.122 0.000 2.668 95 F HA 0.743 5.270 4.527 0.000 0.000 0.309 95 F C -0.511 175.363 175.800 0.122 0.000 1.117 95 F CA -0.944 57.120 58.000 0.107 0.000 0.951 95 F CB 1.815 40.864 39.000 0.081 0.000 1.323 95 F HN 0.326 nan 8.300 nan 0.000 0.451 96 T N 1.507 116.213 114.554 0.253 0.000 2.799 96 T HA 0.766 5.117 4.350 0.000 0.000 0.286 96 T C -0.437 174.404 174.700 0.235 0.000 0.973 96 T CA -0.060 62.128 62.100 0.146 0.000 1.035 96 T CB 0.443 69.369 68.868 0.096 0.000 0.932 96 T HN 1.086 nan 8.240 nan 0.000 0.469 97 A N 4.402 127.287 122.820 0.109 0.000 2.320 97 A HA 0.671 4.991 4.320 0.000 0.000 0.334 97 A C 0.840 178.408 177.584 -0.027 0.000 1.147 97 A CA -0.678 51.326 52.037 -0.055 0.000 0.820 97 A CB 0.470 19.172 19.000 -0.496 0.000 1.218 97 A HN 0.982 nan 8.150 nan 0.000 0.482 98 N N 0.094 118.888 118.700 0.158 0.000 2.815 98 N HA -0.155 4.585 4.740 0.000 0.000 0.247 98 N C -0.358 175.195 175.510 0.072 0.000 1.030 98 N CA 1.530 54.647 53.050 0.112 0.000 0.881 98 N CB -1.235 37.201 38.487 -0.085 0.000 1.134 98 N HN 0.989 nan 8.380 nan 0.000 0.582 99 D N 0.408 120.858 120.400 0.082 0.000 2.401 99 D HA 0.254 4.894 4.640 0.000 0.000 0.254 99 D C 0.336 176.677 176.300 0.069 0.000 1.192 99 D CA 0.763 54.799 54.000 0.060 0.000 0.885 99 D CB 0.802 41.637 40.800 0.058 0.000 1.147 99 D HN 0.154 nan 8.370 nan 0.000 0.478 100 S N 0.535 116.263 115.700 0.046 0.000 2.990 100 S HA 0.048 4.518 4.470 0.000 0.000 0.273 100 S C 0.663 175.288 174.600 0.041 0.000 1.323 100 S CA 0.490 58.714 58.200 0.040 0.000 1.084 100 S CB -1.919 61.306 63.200 0.041 0.000 1.323 100 S HN 1.794 nan 8.310 nan 0.000 0.682 101 G N 0.510 109.339 108.800 0.048 0.000 2.675 101 G HA2 0.130 4.090 3.960 0.000 0.000 0.686 101 G HA3 0.130 4.090 3.960 0.000 0.000 0.686 101 G C -3.108 171.839 174.900 0.078 0.000 1.215 101 G CA -0.595 44.534 45.100 0.049 0.000 0.777 101 G HN 0.221 nan 8.290 nan 0.000 0.638 102 P HA 0.131 nan 4.420 nan 0.000 0.258 102 P C 0.238 177.611 177.300 0.121 0.000 1.172 102 P CA 0.465 63.658 63.100 0.154 0.000 0.762 102 P CB 0.328 32.114 31.700 0.143 0.000 0.764 103 R N 3.144 123.725 120.500 0.134 0.000 2.943 103 R HA 0.537 4.877 4.340 0.000 0.000 0.246 103 R C 0.158 176.437 176.300 -0.036 0.000 1.201 103 R CA -1.032 55.020 56.100 -0.080 0.000 1.056 103 R CB 0.988 31.057 30.300 -0.384 0.000 1.243 103 R HN 0.324 nan 8.270 nan 0.000 0.498 104 R N 1.130 121.545 120.500 -0.141 0.000 2.297 104 R HA 0.319 4.659 4.340 0.000 0.000 0.308 104 R C -0.730 175.411 176.300 -0.265 0.000 1.029 104 R CA -0.322 55.726 56.100 -0.087 0.000 0.929 104 R CB 0.322 30.585 30.300 -0.061 0.000 1.046 104 R HN 0.477 nan 8.270 nan 0.000 0.461 105 Y N 0.193 120.463 120.300 -0.050 0.000 2.335 105 Y HA 0.277 4.827 4.550 0.000 0.000 0.338 105 Y C 0.496 176.313 175.900 -0.139 0.000 0.977 105 Y CA -0.417 57.624 58.100 -0.097 0.000 1.114 105 Y CB 2.093 40.490 38.460 -0.105 0.000 1.182 105 Y HN 0.343 nan 8.280 nan 0.000 0.463 106 T N 5.271 119.816 114.554 -0.015 0.000 2.770 106 T HA 0.445 4.795 4.350 0.000 0.000 0.283 106 T C -0.369 174.285 174.700 -0.077 0.000 0.988 106 T CA -0.549 61.520 62.100 -0.051 0.000 0.957 106 T CB 0.358 69.192 68.868 -0.057 0.000 0.930 106 T HN 0.277 nan 8.240 nan 0.000 0.443 107 I N 3.602 124.111 120.570 -0.102 0.000 2.297 107 I HA 0.457 4.627 4.170 0.000 0.000 0.291 107 I C 0.587 176.657 176.117 -0.078 0.000 1.033 107 I CA -0.753 60.476 61.300 -0.120 0.000 1.253 107 I CB 0.176 38.093 38.000 -0.139 0.000 1.396 107 I HN 0.633 nan 8.210 nan 0.000 0.476 108 A N 5.901 128.685 122.820 -0.059 0.000 2.305 108 A HA 0.876 5.196 4.320 0.000 0.000 0.322 108 A C -0.164 177.406 177.584 -0.023 0.000 1.187 108 A CA -0.488 51.523 52.037 -0.043 0.000 0.825 108 A CB 1.167 20.148 19.000 -0.032 0.000 1.164 108 A HN 0.790 nan 8.150 nan 0.000 0.498 109 A N 1.863 124.665 122.820 -0.030 0.000 2.356 109 A HA 0.648 4.968 4.320 0.000 0.000 0.310 109 A C -1.140 176.448 177.584 0.006 0.000 1.075 109 A CA -0.421 51.612 52.037 -0.006 0.000 0.746 109 A CB 1.022 19.987 19.000 -0.058 0.000 1.221 109 A HN 1.567 nan 8.150 nan 0.000 0.443 110 L N 3.490 124.753 121.223 0.067 0.000 2.305 110 L HA 0.701 5.041 4.340 0.000 0.000 0.284 110 L C -1.266 175.701 176.870 0.163 0.000 1.013 110 L CA -0.245 54.645 54.840 0.084 0.000 0.819 110 L CB 0.980 43.088 42.059 0.082 0.000 1.227 110 L HN 0.612 nan 8.230 nan 0.000 0.417 111 L N 4.552 125.887 121.223 0.186 0.000 2.307 111 L HA 0.666 5.006 4.340 0.000 0.000 0.284 111 L C 0.014 177.224 176.870 0.566 0.000 1.023 111 L CA -0.340 54.721 54.840 0.368 0.000 0.810 111 L CB 1.672 43.904 42.059 0.289 0.000 1.231 111 L HN 0.649 nan 8.230 nan 0.000 0.423 112 S N 2.022 118.024 115.700 0.504 0.000 2.634 112 S HA 0.458 4.929 4.470 0.000 0.000 0.296 112 S C -2.021 172.532 174.600 -0.078 0.000 1.104 112 S CA -0.995 57.364 58.200 0.265 0.000 0.920 112 S CB 2.396 65.677 63.200 0.135 0.000 1.111 112 S HN 0.356 nan 8.310 nan 0.000 0.493 113 P HA -0.040 nan 4.420 nan 0.000 0.216 113 P C 0.033 177.171 177.300 -0.269 0.000 1.150 113 P CA 1.357 63.942 63.100 -0.858 0.000 0.837 113 P CB 0.078 31.395 31.700 -0.639 0.000 0.786 114 Y N -2.024 118.213 120.300 -0.105 0.000 2.660 114 Y HA 0.456 5.006 4.550 0.000 0.000 0.254 114 Y C 0.542 176.484 175.900 0.070 0.000 1.176 114 Y CA -0.076 57.998 58.100 -0.043 0.000 1.195 114 Y CB 0.670 39.018 38.460 -0.186 0.000 1.190 114 Y HN -0.186 nan 8.280 nan 0.000 0.535 115 S N 0.154 116.025 115.700 0.284 0.000 2.535 115 S HA 0.610 5.080 4.470 0.000 0.000 0.272 115 S C -1.782 172.970 174.600 0.253 0.000 1.149 115 S CA -0.518 57.809 58.200 0.211 0.000 0.888 115 S CB 0.683 63.942 63.200 0.098 0.000 1.110 115 S HN 0.195 nan 8.310 nan 0.000 0.463 116 Y N 0.576 120.921 120.300 0.076 0.000 2.588 116 Y HA 0.850 5.400 4.550 0.000 0.000 0.343 116 Y C -0.637 175.275 175.900 0.021 0.000 1.065 116 Y CA -0.838 57.287 58.100 0.041 0.000 1.038 116 Y CB 1.103 39.558 38.460 -0.008 0.000 1.297 116 Y HN 0.661 nan 8.280 nan 0.000 0.467 117 S N 0.947 116.784 115.700 0.228 0.000 2.568 117 S HA 0.825 5.296 4.470 0.000 0.000 0.293 117 S C -1.062 173.653 174.600 0.193 0.000 1.089 117 S CA -0.508 57.775 58.200 0.138 0.000 0.945 117 S CB 1.981 65.219 63.200 0.064 0.000 1.077 117 S HN 1.112 nan 8.310 nan 0.000 0.485 118 T N 1.061 115.702 114.554 0.145 0.000 2.912 118 T HA 0.772 5.122 4.350 0.000 0.000 0.299 118 T C -0.994 173.737 174.700 0.052 0.000 1.052 118 T CA -0.149 62.014 62.100 0.104 0.000 0.996 118 T CB 1.549 70.495 68.868 0.130 0.000 1.070 118 T HN 1.308 nan 8.240 nan 0.000 0.465 119 T N 0.833 115.397 114.554 0.017 0.000 2.900 119 T HA 0.817 5.168 4.350 0.000 0.000 0.303 119 T C -0.850 173.829 174.700 -0.035 0.000 1.142 119 T CA -0.756 61.343 62.100 -0.002 0.000 1.007 119 T CB 1.590 70.458 68.868 -0.000 0.000 1.156 119 T HN 0.895 nan 8.240 nan 0.000 0.490 120 A N 2.053 124.847 122.820 -0.043 0.000 2.304 120 A HA 0.727 5.047 4.320 0.000 0.000 0.323 120 A C -0.404 177.149 177.584 -0.052 0.000 1.195 120 A CA -0.779 51.216 52.037 -0.071 0.000 0.826 120 A CB 1.085 20.034 19.000 -0.084 0.000 1.184 120 A HN 0.962 nan 8.150 nan 0.000 0.496 121 V N 3.886 123.764 119.914 -0.061 0.000 2.311 121 V HA 0.329 4.449 4.120 0.000 0.000 0.275 121 V C -0.372 175.659 176.094 -0.106 0.000 1.022 121 V CA -0.387 61.873 62.300 -0.067 0.000 0.830 121 V CB 1.012 32.802 31.823 -0.055 0.000 1.012 121 V HN 0.599 nan 8.190 nan 0.000 0.452 122 V N 4.742 124.575 119.914 -0.135 0.000 2.357 122 V HA 0.619 4.739 4.120 0.000 0.000 0.284 122 V C 0.299 176.273 176.094 -0.201 0.000 1.018 122 V CA -0.329 61.816 62.300 -0.258 0.000 0.841 122 V CB 1.752 33.421 31.823 -0.258 0.000 0.991 122 V HN 0.962 nan 8.190 nan 0.000 0.437 123 T N 0.810 115.235 114.554 -0.215 0.000 2.861 123 T HA 0.463 4.814 4.350 0.000 0.000 0.287 123 T C -0.594 174.031 174.700 -0.126 0.000 1.003 123 T CA -0.792 61.228 62.100 -0.133 0.000 0.977 123 T CB 1.860 70.672 68.868 -0.093 0.000 0.996 123 T HN 0.399 nan 8.240 nan 0.000 0.448 124 N N 4.013 122.662 118.700 -0.085 0.000 2.439 124 N HA 0.418 5.158 4.740 0.000 0.000 0.249 124 N C -1.809 173.679 175.510 -0.036 0.000 1.003 124 N CA -1.136 51.878 53.050 -0.060 0.000 0.942 124 N CB 0.776 39.237 38.487 -0.044 0.000 1.115 124 N HN 0.660 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 125 P CB 0.000 31.698 31.700 -0.002 0.000 0.726