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 3df3_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.083 176.300 -0.362 0.000 0.893 12 R CA 0.000 55.887 56.100 -0.355 0.000 0.921 12 R CB 0.000 30.162 30.300 -0.229 0.000 0.687 13 K N 0.767 120.874 120.400 -0.488 0.000 2.562 13 K HA 0.179 4.499 4.320 -0.000 0.000 0.218 13 K C -0.626 175.870 176.600 -0.174 0.000 1.374 13 K CA -0.286 55.831 56.287 -0.282 0.000 0.996 13 K CB 0.948 33.281 32.500 -0.277 0.000 1.127 13 K HN 0.031 nan 8.250 nan 0.000 0.603 14 Q N 0.457 120.151 119.800 -0.177 0.000 2.401 14 Q HA -0.134 4.206 4.340 -0.000 0.000 0.355 14 Q C 0.472 176.471 176.000 -0.000 0.000 1.355 14 Q CA 0.449 56.224 55.803 -0.046 0.000 0.971 14 Q CB -2.064 26.656 28.738 -0.030 0.000 1.102 14 Q HN 0.149 nan 8.270 nan 0.000 0.309 15 V N -0.697 119.252 119.914 0.058 0.000 3.506 15 V HA -0.073 4.047 4.120 -0.000 0.000 0.263 15 V C 1.553 177.687 176.094 0.066 0.000 1.203 15 V CA 0.974 63.319 62.300 0.073 0.000 1.133 15 V CB 0.094 31.994 31.823 0.129 0.000 0.802 15 V HN 0.801 nan 8.190 nan 0.000 0.459 16 S N 0.404 116.150 115.700 0.077 0.000 2.580 16 S HA -0.229 4.241 4.470 -0.000 0.000 0.251 16 S C 0.226 174.868 174.600 0.070 0.000 1.281 16 S CA 1.900 60.143 58.200 0.072 0.000 1.558 16 S CB -0.875 62.353 63.200 0.047 0.000 1.996 16 S HN 1.038 nan 8.310 nan 0.000 0.656 17 D N -1.780 118.653 120.400 0.055 0.000 2.751 17 D HA 0.565 5.205 4.640 -0.000 0.000 0.236 17 D C -0.166 176.133 176.300 -0.002 0.000 1.196 17 D CA 0.110 54.121 54.000 0.018 0.000 0.741 17 D CB 0.779 41.586 40.800 0.013 0.000 1.474 17 D HN 0.455 nan 8.370 nan 0.000 0.452 18 G N -1.030 107.739 108.800 -0.052 0.000 2.793 18 G HA2 0.765 4.725 3.960 -0.000 0.000 0.248 18 G HA3 0.765 4.725 3.960 -0.000 0.000 0.248 18 G C -1.114 173.728 174.900 -0.097 0.000 1.198 18 G CA -0.082 44.986 45.100 -0.053 0.000 0.865 18 G HN 1.301 nan 8.290 nan 0.000 0.534 19 V N -2.847 117.005 119.914 -0.103 0.000 2.914 19 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 19 V C -0.219 175.766 176.094 -0.183 0.000 1.084 19 V CA -0.652 61.554 62.300 -0.157 0.000 0.963 19 V CB 1.414 33.133 31.823 -0.174 0.000 1.025 19 V HN 1.867 nan 8.190 nan 0.000 0.432 20 A N 2.300 124.982 122.820 -0.230 0.000 2.291 20 A HA 0.742 5.062 4.320 -0.000 0.000 0.311 20 A C -0.486 176.976 177.584 -0.203 0.000 1.224 20 A CA -0.535 51.400 52.037 -0.169 0.000 0.821 20 A CB 0.310 19.223 19.000 -0.144 0.000 1.172 20 A HN 0.975 nan 8.150 nan 0.000 0.494 21 H N 1.855 120.919 119.070 -0.010 0.000 2.473 21 H HA 0.532 5.088 4.556 -0.000 0.000 0.327 21 H C -1.078 174.269 175.328 0.032 0.000 1.105 21 H CA 0.012 56.067 56.048 0.010 0.000 1.280 21 H CB 1.582 31.351 29.762 0.012 0.000 1.450 21 H HN 0.532 nan 8.280 nan 0.000 0.492 22 I N 2.283 122.948 120.570 0.159 0.000 2.468 22 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 22 I C -0.016 176.177 176.117 0.125 0.000 1.038 22 I CA -0.389 60.980 61.300 0.115 0.000 1.083 22 I CB 1.284 39.314 38.000 0.049 0.000 1.223 22 I HN 0.507 nan 8.210 nan 0.000 0.443 23 H N 5.635 124.722 119.070 0.029 0.000 2.652 23 H HA 0.641 5.197 4.556 -0.000 0.000 0.233 23 H C 0.153 175.469 175.328 -0.020 0.000 1.762 23 H CA -0.511 55.537 56.048 -0.001 0.000 1.285 23 H CB 0.493 30.250 29.762 -0.009 0.000 1.668 23 H HN 0.718 nan 8.280 nan 0.000 0.550 24 A N 3.360 126.087 122.820 -0.156 0.000 2.785 24 A HA 0.260 4.580 4.320 -0.000 0.000 0.294 24 A C 0.629 178.042 177.584 -0.284 0.000 1.597 24 A CA 0.158 52.096 52.037 -0.166 0.000 1.283 24 A CB -0.904 18.011 19.000 -0.140 0.000 1.088 24 A HN 0.699 nan 8.150 nan 0.000 0.568 25 S N 1.168 116.737 115.700 -0.219 0.000 2.669 25 S HA 0.522 4.992 4.470 -0.000 0.000 0.270 25 S C 0.531 175.059 174.600 -0.119 0.000 1.225 25 S CA -0.349 57.729 58.200 -0.203 0.000 0.991 25 S CB 0.229 63.403 63.200 -0.044 0.000 0.987 25 S HN 0.378 nan 8.310 nan 0.000 0.552 26 F N 1.131 121.054 119.950 -0.045 0.000 2.451 26 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 26 F C 1.911 177.697 175.800 -0.024 0.000 1.101 26 F CA 0.657 58.638 58.000 -0.032 0.000 1.436 26 F CB -0.368 38.617 39.000 -0.025 0.000 1.074 26 F HN 0.561 nan 8.300 nan 0.000 0.553 27 N N -1.384 117.411 118.700 0.159 0.000 2.317 27 N HA 0.055 4.795 4.740 -0.000 0.000 0.199 27 N C -0.092 175.448 175.510 0.050 0.000 1.145 27 N CA 0.205 53.310 53.050 0.091 0.000 0.882 27 N CB 0.588 39.123 38.487 0.080 0.000 1.113 27 N HN 0.251 nan 8.380 nan 0.000 0.486 28 N N -0.606 118.122 118.700 0.047 0.000 2.710 28 N HA 0.253 4.993 4.740 -0.000 0.000 0.257 28 N C -1.763 173.769 175.510 0.036 0.000 1.327 28 N CA -0.109 52.963 53.050 0.036 0.000 0.861 28 N CB 1.806 40.331 38.487 0.063 0.000 1.532 28 N HN -0.264 nan 8.380 nan 0.000 0.499 29 T N 1.728 116.305 114.554 0.038 0.000 2.886 29 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 29 T C -0.704 174.053 174.700 0.096 0.000 1.012 29 T CA -0.518 61.611 62.100 0.048 0.000 0.982 29 T CB 1.021 69.895 68.868 0.009 0.000 1.018 29 T HN 0.472 nan 8.240 nan 0.000 0.451 30 I N -0.156 120.492 120.570 0.130 0.000 2.686 30 I HA 0.885 5.055 4.170 -0.000 0.000 0.295 30 I C -1.043 175.169 176.117 0.159 0.000 1.114 30 I CA -1.498 59.901 61.300 0.164 0.000 1.038 30 I CB 2.226 40.332 38.000 0.177 0.000 1.238 30 I HN 0.418 nan 8.210 nan 0.000 0.420 31 V N 1.351 121.367 119.914 0.169 0.000 2.444 31 V HA 0.653 4.773 4.120 -0.000 0.000 0.294 31 V C -0.211 175.993 176.094 0.184 0.000 1.022 31 V CA -0.241 62.148 62.300 0.147 0.000 0.850 31 V CB 1.029 32.914 31.823 0.103 0.000 0.992 31 V HN 0.848 nan 8.190 nan 0.000 0.426 32 T N 6.875 121.536 114.554 0.178 0.000 2.864 32 T HA 0.569 4.919 4.350 -0.000 0.000 0.310 32 T C -0.281 174.505 174.700 0.143 0.000 1.040 32 T CA -0.235 61.977 62.100 0.187 0.000 0.977 32 T CB 0.697 69.649 68.868 0.140 0.000 0.976 32 T HN 0.547 nan 8.240 nan 0.000 0.459 33 I N 3.562 124.178 120.570 0.077 0.000 2.395 33 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 33 I C 0.791 176.914 176.117 0.009 0.000 1.023 33 I CA -0.279 61.022 61.300 0.002 0.000 1.350 33 I CB 0.857 38.812 38.000 -0.075 0.000 1.409 33 I HN 0.552 nan 8.210 nan 0.000 0.507 34 T N 3.714 118.281 114.554 0.022 0.000 2.894 34 T HA 0.409 4.759 4.350 -0.000 0.000 0.309 34 T C -0.929 173.785 174.700 0.024 0.000 1.208 34 T CA -0.788 61.332 62.100 0.034 0.000 1.016 34 T CB 1.527 70.444 68.868 0.081 0.000 1.192 34 T HN 0.632 nan 8.240 nan 0.000 0.491 35 D N 1.901 122.325 120.400 0.039 0.000 2.378 35 D HA 0.167 4.807 4.640 -0.000 0.000 0.238 35 D C 1.262 177.580 176.300 0.031 0.000 1.180 35 D CA -0.333 53.691 54.000 0.040 0.000 0.895 35 D CB 0.578 41.416 40.800 0.062 0.000 1.192 35 D HN 0.599 nan 8.370 nan 0.000 0.438 36 R N -0.348 120.163 120.500 0.018 0.000 2.185 36 R HA -0.190 4.150 4.340 -0.000 0.000 0.247 36 R C 2.007 178.324 176.300 0.027 0.000 1.159 36 R CA 1.375 57.483 56.100 0.014 0.000 0.988 36 R CB -0.094 30.210 30.300 0.007 0.000 0.871 36 R HN 0.509 nan 8.270 nan 0.000 0.458 37 Q N -1.197 118.621 119.800 0.030 0.000 2.084 37 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 37 Q C 1.465 177.485 176.000 0.034 0.000 0.978 37 Q CA 1.694 57.514 55.803 0.029 0.000 0.844 37 Q CB 0.047 28.802 28.738 0.029 0.000 0.898 37 Q HN 0.595 nan 8.270 nan 0.000 0.426 38 G N 0.565 109.392 108.800 0.046 0.000 2.151 38 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.140 38 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.140 38 G C -0.313 174.603 174.900 0.028 0.000 1.020 38 G CA -0.405 44.726 45.100 0.052 0.000 0.688 38 G HN 0.204 nan 8.290 nan 0.000 0.500 39 N N 1.524 120.244 118.700 0.034 0.000 2.437 39 N HA 0.495 5.235 4.740 -0.000 0.000 0.243 39 N C 0.711 176.241 175.510 0.033 0.000 1.041 39 N CA 0.532 53.600 53.050 0.029 0.000 0.940 39 N CB 1.504 40.017 38.487 0.043 0.000 1.133 39 N HN 0.682 nan 8.380 nan 0.000 0.506 40 A N 3.362 126.191 122.820 0.015 0.000 2.572 40 A HA -0.057 4.263 4.320 -0.000 0.000 0.256 40 A C 1.296 178.891 177.584 0.019 0.000 1.041 40 A CA 0.322 52.372 52.037 0.022 0.000 0.790 40 A CB -0.171 18.832 19.000 0.005 0.000 0.947 40 A HN 0.774 nan 8.150 nan 0.000 0.518 41 L N 2.794 124.003 121.223 -0.022 0.000 2.189 41 L HA 0.328 4.668 4.340 -0.000 0.000 0.199 41 L C 1.362 178.102 176.870 -0.217 0.000 1.074 41 L CA 0.862 55.597 54.840 -0.176 0.000 0.783 41 L CB -0.132 41.783 42.059 -0.240 0.000 0.955 41 L HN 0.783 nan 8.230 nan 0.000 0.460 42 G N -1.025 107.722 108.800 -0.087 0.000 2.759 42 G HA2 0.444 4.404 3.960 -0.000 0.000 0.297 42 G HA3 0.444 4.404 3.960 -0.000 0.000 0.297 42 G C -2.105 172.856 174.900 0.102 0.000 1.434 42 G CA -0.464 44.610 45.100 -0.043 0.000 0.980 42 G HN 0.092 nan 8.290 nan 0.000 0.531 43 W N 0.568 121.839 121.300 -0.049 0.000 2.962 43 W HA 0.868 5.528 4.660 -0.000 0.000 0.341 43 W C -0.916 175.597 176.519 -0.010 0.000 1.155 43 W CA -1.531 55.800 57.345 -0.024 0.000 1.165 43 W CB 1.656 31.100 29.460 -0.026 0.000 1.435 43 W HN 1.333 nan 8.180 nan 0.000 0.546 44 A N 1.585 124.467 122.820 0.103 0.000 2.540 44 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 44 A C -1.388 176.299 177.584 0.172 0.000 1.056 44 A CA -0.371 51.611 52.037 -0.092 0.000 0.700 44 A CB 1.633 20.567 19.000 -0.109 0.000 1.280 44 A HN 0.717 nan 8.150 nan 0.000 0.398 45 T N 0.615 115.275 114.554 0.178 0.000 2.912 45 T HA 0.614 4.964 4.350 -0.000 0.000 0.288 45 T C 1.329 176.125 174.700 0.159 0.000 1.030 45 T CA 0.457 62.692 62.100 0.225 0.000 1.020 45 T CB 1.408 70.470 68.868 0.322 0.000 1.056 45 T HN 1.696 nan 8.240 nan 0.000 0.480 46 A N 3.619 126.532 122.820 0.155 0.000 1.841 46 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 46 A C 2.401 180.179 177.584 0.323 0.000 1.199 46 A CA 2.349 54.507 52.037 0.202 0.000 0.621 46 A CB -1.685 17.339 19.000 0.040 0.000 0.835 46 A HN 1.122 nan 8.150 nan 0.000 0.445 47 G N -0.603 108.320 108.800 0.204 0.000 2.513 47 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 47 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.219 47 G C 1.316 176.322 174.900 0.177 0.000 1.160 47 G CA 1.213 46.436 45.100 0.205 0.000 0.767 47 G HN 1.036 nan 8.290 nan 0.000 0.571 48 G N -0.393 108.492 108.800 0.142 0.000 3.262 48 G HA2 0.312 4.272 3.960 -0.000 0.000 0.222 48 G HA3 0.312 4.272 3.960 -0.000 0.000 0.222 48 G C 0.556 175.455 174.900 -0.002 0.000 1.269 48 G CA 0.513 45.659 45.100 0.077 0.000 1.032 48 G HN 0.330 nan 8.290 nan 0.000 0.502 49 S N -0.438 115.254 115.700 -0.014 0.000 2.740 49 S HA 0.516 4.986 4.470 -0.000 0.000 0.244 49 S C 1.239 175.517 174.600 -0.537 0.000 1.101 49 S CA 0.034 58.106 58.200 -0.213 0.000 1.123 49 S CB 0.640 63.745 63.200 -0.157 0.000 1.012 49 S HN 1.046 nan 8.310 nan 0.000 0.491 50 G N 2.732 111.352 108.800 -0.299 0.000 3.692 50 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 50 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 50 G C -0.098 174.726 174.900 -0.126 0.000 1.733 50 G CA -0.195 44.720 45.100 -0.308 0.000 1.144 50 G HN 0.673 nan 8.290 nan 0.000 0.602 51 F N 3.227 123.161 119.950 -0.027 0.000 2.637 51 F HA 0.615 5.142 4.527 0.000 0.000 0.372 51 F C 0.845 176.639 175.800 -0.009 0.000 1.107 51 F CA -0.615 57.375 58.000 -0.016 0.000 1.325 51 F CB -0.151 38.832 39.000 -0.030 0.000 1.016 51 F HN 0.544 nan 8.300 nan 0.000 0.593 52 R N 1.099 121.747 120.500 0.247 0.000 2.930 52 R HA 0.632 4.972 4.340 -0.000 0.000 0.257 52 R C 0.909 177.256 176.300 0.078 0.000 1.107 52 R CA -0.363 55.822 56.100 0.141 0.000 0.999 52 R CB 0.910 31.269 30.300 0.098 0.000 1.209 52 R HN 0.977 nan 8.270 nan 0.000 0.486 53 G N 0.803 109.633 108.800 0.050 0.000 2.661 53 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.327 53 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.327 53 G C 1.059 175.961 174.900 0.003 0.000 1.320 53 G CA 1.874 46.990 45.100 0.027 0.000 0.997 53 G HN 0.758 nan 8.290 nan 0.000 0.543 54 S N -0.095 115.609 115.700 0.007 0.000 2.389 54 S HA -0.261 4.209 4.470 -0.000 0.000 0.231 54 S C 2.202 176.784 174.600 -0.030 0.000 1.052 54 S CA 2.380 60.577 58.200 -0.004 0.000 1.053 54 S CB -0.342 62.863 63.200 0.009 0.000 0.886 54 S HN 0.704 nan 8.310 nan 0.000 0.456 55 R N 2.030 122.513 120.500 -0.027 0.000 2.090 55 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 55 R C 2.463 178.554 176.300 -0.349 0.000 1.110 55 R CA 1.704 57.754 56.100 -0.084 0.000 0.973 55 R CB -0.424 29.909 30.300 0.054 0.000 0.869 55 R HN 0.857 nan 8.270 nan 0.000 0.440 56 K N -0.852 119.363 120.400 -0.308 0.000 2.365 56 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 56 K C 1.429 177.837 176.600 -0.320 0.000 1.045 56 K CA 1.366 57.358 56.287 -0.491 0.000 0.962 56 K CB -0.012 32.423 32.500 -0.108 0.000 0.759 56 K HN -0.178 nan 8.250 nan 0.000 0.469 57 S N 1.273 116.866 115.700 -0.179 0.000 2.614 57 S HA 0.049 4.519 4.470 -0.000 0.000 0.230 57 S C 0.018 174.570 174.600 -0.081 0.000 0.952 57 S CA -0.279 57.867 58.200 -0.090 0.000 0.949 57 S CB -0.313 62.876 63.200 -0.019 0.000 0.786 57 S HN 0.572 nan 8.310 nan 0.000 0.478 58 T N -0.645 113.821 114.554 -0.146 0.000 2.927 58 T HA 0.456 4.806 4.350 -0.000 0.000 0.281 58 T C -1.546 173.118 174.700 -0.060 0.000 0.998 58 T CA -1.618 60.438 62.100 -0.074 0.000 1.019 58 T CB 1.280 70.119 68.868 -0.048 0.000 1.061 58 T HN -0.074 nan 8.240 nan 0.000 0.518 59 P HA -0.124 nan 4.420 nan 0.000 0.215 59 P C 1.534 178.889 177.300 0.091 0.000 1.157 59 P CA 1.104 64.228 63.100 0.041 0.000 0.863 59 P CB -0.148 31.588 31.700 0.059 0.000 0.787 60 F N 1.472 121.401 119.950 -0.035 0.000 2.063 60 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 60 F C 2.346 178.146 175.800 -0.000 0.000 1.109 60 F CA 1.769 59.768 58.000 -0.001 0.000 1.212 60 F CB -0.676 38.334 39.000 0.016 0.000 0.973 60 F HN -0.049 nan 8.300 nan 0.000 0.480 61 A N 0.917 123.469 122.820 -0.446 0.000 1.909 61 A HA -0.355 3.965 4.320 -0.000 0.000 0.221 61 A C 2.378 179.819 177.584 -0.239 0.000 1.223 61 A CA 2.716 54.326 52.037 -0.712 0.000 0.658 61 A CB -1.789 16.633 19.000 -0.965 0.000 0.831 61 A HN 0.671 nan 8.150 nan 0.000 0.462 62 A N -1.063 121.680 122.820 -0.127 0.000 1.883 62 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 62 A C 2.239 179.837 177.584 0.024 0.000 1.186 62 A CA 2.165 54.190 52.037 -0.021 0.000 0.624 62 A CB -0.712 18.286 19.000 -0.003 0.000 0.822 62 A HN 0.761 nan 8.150 nan 0.000 0.444 63 Q N -0.316 119.517 119.800 0.054 0.000 1.975 63 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 63 Q C 2.050 178.107 176.000 0.096 0.000 0.990 63 Q CA 2.675 58.547 55.803 0.114 0.000 0.845 63 Q CB -0.502 28.373 28.738 0.228 0.000 0.913 63 Q HN 0.556 nan 8.270 nan 0.000 0.420 64 V N 0.512 120.456 119.914 0.050 0.000 2.453 64 V HA -0.264 3.856 4.120 -0.000 0.000 0.252 64 V C 1.967 178.073 176.094 0.019 0.000 1.068 64 V CA 2.432 64.746 62.300 0.023 0.000 1.070 64 V CB -0.786 30.916 31.823 -0.203 0.000 0.664 64 V HN 0.541 nan 8.190 nan 0.000 0.461 65 A N -0.201 122.648 122.820 0.048 0.000 1.878 65 A HA 0.239 4.559 4.320 -0.000 0.000 0.213 65 A C 2.503 180.111 177.584 0.039 0.000 1.192 65 A CA 1.671 53.739 52.037 0.052 0.000 0.619 65 A CB -1.119 17.944 19.000 0.104 0.000 0.837 65 A HN 0.921 nan 8.150 nan 0.000 0.446 66 A N 1.162 124.015 122.820 0.056 0.000 1.892 66 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 66 A C 1.980 179.605 177.584 0.069 0.000 1.188 66 A CA 2.122 54.199 52.037 0.066 0.000 0.631 66 A CB -0.912 18.132 19.000 0.074 0.000 0.822 66 A HN 0.792 nan 8.150 nan 0.000 0.447 67 E N -0.257 119.984 120.200 0.068 0.000 2.171 67 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 67 E C 2.063 178.684 176.600 0.035 0.000 0.997 67 E CA 1.483 57.920 56.400 0.062 0.000 0.810 67 E CB -0.381 29.353 29.700 0.057 0.000 0.738 67 E HN 0.646 nan 8.360 nan 0.000 0.467 68 R N 0.158 120.665 120.500 0.010 0.000 2.189 68 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 68 R C 2.241 178.518 176.300 -0.038 0.000 1.092 68 R CA 1.170 57.253 56.100 -0.028 0.000 0.989 68 R CB -0.478 29.787 30.300 -0.059 0.000 0.876 68 R HN 0.384 nan 8.270 nan 0.000 0.457 69 C N -0.031 119.265 119.300 -0.006 0.000 2.453 69 C HA 0.082 4.542 4.460 -0.000 0.000 0.277 69 C C 2.820 177.836 174.990 0.043 0.000 1.262 69 C CA 1.008 60.022 59.018 -0.007 0.000 1.718 69 C CB -0.881 26.880 27.740 0.036 0.000 2.031 69 C HN 0.665 nan 8.230 nan 0.000 0.480 70 A N -0.099 122.799 122.820 0.129 0.000 2.024 70 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 70 A C 1.755 179.396 177.584 0.094 0.000 1.164 70 A CA 2.150 54.330 52.037 0.238 0.000 0.643 70 A CB -0.841 18.312 19.000 0.256 0.000 0.806 70 A HN 0.678 nan 8.150 nan 0.000 0.451 71 D N -1.113 119.302 120.400 0.025 0.000 2.400 71 D HA 0.163 4.803 4.640 -0.000 0.000 0.242 71 D C 1.089 177.385 176.300 -0.007 0.000 1.077 71 D CA 0.996 54.992 54.000 -0.008 0.000 0.943 71 D CB -0.066 40.715 40.800 -0.032 0.000 0.882 71 D HN 0.410 nan 8.370 nan 0.000 0.529 72 A N -1.171 121.652 122.820 0.006 0.000 1.786 72 A HA 0.083 4.403 4.320 -0.000 0.000 0.208 72 A C 1.757 179.337 177.584 -0.006 0.000 1.787 72 A CA 0.428 52.453 52.037 -0.019 0.000 1.125 72 A CB -0.221 18.724 19.000 -0.092 0.000 1.082 72 A HN 0.192 nan 8.150 nan 0.000 0.534 73 V N -0.669 119.234 119.914 -0.017 0.000 3.383 73 V HA 0.051 4.170 4.120 -0.000 0.000 0.272 73 V C 1.602 177.830 176.094 0.223 0.000 1.181 73 V CA 2.130 64.415 62.300 -0.024 0.000 1.171 73 V CB -0.904 30.892 31.823 -0.045 0.000 0.800 73 V HN 0.467 nan 8.190 nan 0.000 0.515 74 K N 0.906 121.461 120.400 0.258 0.000 2.067 74 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 74 K C 1.827 178.548 176.600 0.201 0.000 1.048 74 K CA 1.044 57.487 56.287 0.260 0.000 0.954 74 K CB 0.008 32.542 32.500 0.057 0.000 0.737 74 K HN 0.614 nan 8.250 nan 0.000 0.444 75 E N 0.179 120.489 120.200 0.183 0.000 2.461 75 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 75 E C 0.040 176.793 176.600 0.256 0.000 1.129 75 E CA 0.579 57.082 56.400 0.171 0.000 0.902 75 E CB -0.252 29.530 29.700 0.137 0.000 0.963 75 E HN 0.330 nan 8.360 nan 0.000 0.503 76 Y N 0.383 120.724 120.300 0.067 0.000 2.658 76 Y HA 0.346 4.896 4.550 -0.000 0.000 0.276 76 Y C 1.675 177.611 175.900 0.061 0.000 1.167 76 Y CA -0.179 57.956 58.100 0.059 0.000 1.230 76 Y CB 0.589 39.087 38.460 0.063 0.000 1.144 76 Y HN 0.253 nan 8.280 nan 0.000 0.529 77 G N 0.105 108.995 108.800 0.150 0.000 2.257 77 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 77 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 77 G C 0.359 175.345 174.900 0.143 0.000 0.984 77 G CA 0.249 45.411 45.100 0.104 0.000 0.626 77 G HN 0.169 nan 8.290 nan 0.000 0.540 78 I N 0.941 121.636 120.570 0.208 0.000 2.906 78 I HA 0.013 4.183 4.170 -0.000 0.000 0.302 78 I C 1.417 177.704 176.117 0.283 0.000 1.220 78 I CA 1.076 62.509 61.300 0.220 0.000 1.441 78 I CB 0.604 38.745 38.000 0.235 0.000 1.336 78 I HN 0.199 nan 8.210 nan 0.000 0.565 79 K N 4.855 125.380 120.400 0.207 0.000 2.312 79 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 79 K C 0.236 176.984 176.600 0.247 0.000 1.121 79 K CA 0.435 56.847 56.287 0.208 0.000 0.923 79 K CB 0.106 32.674 32.500 0.113 0.000 1.162 79 K HN 0.755 nan 8.250 nan 0.000 0.478 80 N N 0.873 119.646 118.700 0.121 0.000 2.312 80 N HA 0.597 5.337 4.740 -0.000 0.000 0.296 80 N C -0.621 174.856 175.510 -0.054 0.000 1.193 80 N CA -0.940 52.146 53.050 0.060 0.000 0.773 80 N CB 1.737 40.252 38.487 0.046 0.000 1.435 80 N HN 0.062 nan 8.380 nan 0.000 0.484 81 L N -3.798 117.362 121.223 -0.105 0.000 2.568 81 L HA 0.761 5.101 4.340 -0.000 0.000 0.257 81 L C -1.031 175.768 176.870 -0.118 0.000 1.024 81 L CA -1.145 53.600 54.840 -0.158 0.000 0.854 81 L CB 1.600 43.470 42.059 -0.315 0.000 1.460 81 L HN 0.352 nan 8.230 nan 0.000 0.409 82 E N 0.357 120.485 120.200 -0.119 0.000 2.561 82 E HA 0.730 5.080 4.350 -0.000 0.000 0.254 82 E C -1.056 175.468 176.600 -0.127 0.000 1.213 82 E CA -0.460 55.878 56.400 -0.103 0.000 0.995 82 E CB 1.690 31.332 29.700 -0.097 0.000 1.233 82 E HN 0.520 nan 8.360 nan 0.000 0.556 83 V N 0.662 120.509 119.914 -0.111 0.000 2.577 83 V HA 0.472 4.592 4.120 -0.000 0.000 0.303 83 V C -0.886 175.133 176.094 -0.125 0.000 1.042 83 V CA -0.849 61.385 62.300 -0.110 0.000 0.872 83 V CB 1.477 33.262 31.823 -0.062 0.000 0.998 83 V HN 0.462 nan 8.190 nan 0.000 0.423 84 M N 4.900 124.402 119.600 -0.164 0.000 2.016 84 M HA 0.481 4.961 4.480 -0.000 0.000 0.315 84 M C -0.818 175.468 176.300 -0.023 0.000 0.930 84 M CA -0.447 54.774 55.300 -0.133 0.000 0.899 84 M CB 1.194 33.590 32.600 -0.340 0.000 1.401 84 M HN 0.472 nan 8.290 nan 0.000 0.386 85 V N 3.774 123.680 119.914 -0.013 0.000 2.472 85 V HA 0.697 4.817 4.120 -0.000 0.000 0.290 85 V C -0.013 176.078 176.094 -0.005 0.000 1.037 85 V CA -0.738 61.559 62.300 -0.005 0.000 0.908 85 V CB 1.766 33.575 31.823 -0.023 0.000 0.985 85 V HN 0.790 nan 8.190 nan 0.000 0.454 86 K N 2.703 123.090 120.400 -0.022 0.000 2.525 86 K HA 0.812 5.132 4.320 -0.000 0.000 0.254 86 K C -0.290 176.220 176.600 -0.151 0.000 0.934 86 K CA -0.182 56.075 56.287 -0.051 0.000 0.802 86 K CB 2.221 34.724 32.500 0.006 0.000 1.295 86 K HN 1.512 nan 8.250 nan 0.000 0.433 87 G N 2.469 111.170 108.800 -0.164 0.000 2.712 87 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 87 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 87 G C -2.665 172.065 174.900 -0.284 0.000 1.321 87 G CA -0.447 44.500 45.100 -0.256 0.000 0.813 87 G HN 0.563 nan 8.290 nan 0.000 0.599 88 P HA 0.530 nan 4.420 nan 0.000 0.338 88 P C 1.117 178.121 177.300 -0.494 0.000 1.417 88 P CA 1.414 64.241 63.100 -0.455 0.000 0.868 88 P CB -0.145 31.181 31.700 -0.624 0.000 2.131 89 G N -0.229 108.229 108.800 -0.570 0.000 2.856 89 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.674 89 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.674 89 G C -2.566 172.273 174.900 -0.101 0.000 1.519 89 G CA -0.290 44.655 45.100 -0.258 0.000 0.940 89 G HN 0.596 nan 8.290 nan 0.000 0.564 90 P HA 0.373 nan 4.420 nan 0.000 0.275 90 P C 1.372 178.656 177.300 -0.028 0.000 1.270 90 P CA 1.520 64.613 63.100 -0.011 0.000 0.791 90 P CB 0.215 31.920 31.700 0.009 0.000 1.089 91 G N 0.126 108.921 108.800 -0.008 0.000 2.480 91 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.246 91 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.246 91 G C 1.497 176.392 174.900 -0.009 0.000 1.073 91 G CA 0.808 45.906 45.100 -0.003 0.000 0.643 91 G HN 0.699 nan 8.290 nan 0.000 0.525 92 R N 0.986 121.466 120.500 -0.033 0.000 2.133 92 R HA -0.149 4.191 4.340 -0.000 0.000 0.247 92 R C 2.263 178.550 176.300 -0.021 0.000 1.151 92 R CA 2.472 58.546 56.100 -0.043 0.000 0.971 92 R CB -0.300 29.955 30.300 -0.075 0.000 0.866 92 R HN 0.666 nan 8.270 nan 0.000 0.447 93 E N -1.040 119.155 120.200 -0.009 0.000 2.206 93 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 93 E C 1.787 178.397 176.600 0.017 0.000 0.935 93 E CA 0.566 56.967 56.400 0.002 0.000 0.875 93 E CB 0.068 29.770 29.700 0.003 0.000 0.841 93 E HN 0.272 nan 8.360 nan 0.000 0.477 94 S N 0.106 115.821 115.700 0.025 0.000 2.359 94 S HA -0.259 4.211 4.470 -0.000 0.000 0.222 94 S C 2.169 176.798 174.600 0.049 0.000 1.038 94 S CA 2.421 60.648 58.200 0.045 0.000 1.051 94 S CB -0.913 62.322 63.200 0.059 0.000 0.944 94 S HN 0.422 nan 8.310 nan 0.000 0.433 95 T N 1.559 116.137 114.554 0.041 0.000 2.653 95 T HA -0.205 4.144 4.350 -0.000 0.000 0.267 95 T C 1.637 176.366 174.700 0.048 0.000 1.037 95 T CA 2.112 64.239 62.100 0.046 0.000 1.159 95 T CB -0.809 68.080 68.868 0.035 0.000 0.859 95 T HN 0.537 nan 8.240 nan 0.000 0.449 96 I N 0.180 120.771 120.570 0.035 0.000 2.058 96 I HA -0.211 3.959 4.170 -0.000 0.000 0.235 96 I C 2.907 179.053 176.117 0.049 0.000 1.053 96 I CA 1.893 63.212 61.300 0.033 0.000 1.313 96 I CB -0.594 37.417 38.000 0.019 0.000 1.039 96 I HN 0.177 nan 8.210 nan 0.000 0.396 97 R N 0.747 121.274 120.500 0.046 0.000 2.165 97 R HA -0.278 4.061 4.340 -0.000 0.000 0.254 97 R C 2.431 178.769 176.300 0.064 0.000 1.153 97 R CA 1.945 58.075 56.100 0.050 0.000 0.971 97 R CB -0.709 29.619 30.300 0.046 0.000 0.878 97 R HN 0.523 nan 8.270 nan 0.000 0.449 98 A N 0.829 123.694 122.820 0.075 0.000 1.849 98 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 98 A C 2.067 179.713 177.584 0.104 0.000 1.202 98 A CA 1.622 53.711 52.037 0.087 0.000 0.629 98 A CB -0.652 18.405 19.000 0.094 0.000 0.834 98 A HN 0.148 nan 8.150 nan 0.000 0.447 99 L N 0.578 121.880 121.223 0.132 0.000 1.994 99 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 99 L C 2.492 179.479 176.870 0.194 0.000 1.071 99 L CA 1.994 56.967 54.840 0.222 0.000 0.745 99 L CB -1.010 41.166 42.059 0.195 0.000 0.892 99 L HN 0.616 nan 8.230 nan 0.000 0.431 100 N N 0.257 119.030 118.700 0.123 0.000 2.184 100 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 100 N C 1.524 177.082 175.510 0.079 0.000 1.011 100 N CA 1.795 54.901 53.050 0.095 0.000 0.867 100 N CB 0.144 38.667 38.487 0.059 0.000 0.993 100 N HN 0.395 nan 8.380 nan 0.000 0.433 101 A N -0.313 122.548 122.820 0.068 0.000 2.169 101 A HA 0.457 4.777 4.320 -0.000 0.000 0.210 101 A C 1.818 179.417 177.584 0.025 0.000 1.168 101 A CA 0.563 52.625 52.037 0.043 0.000 0.813 101 A CB -0.162 18.860 19.000 0.038 0.000 0.861 101 A HN 0.347 nan 8.150 nan 0.000 0.481 102 A N -0.849 121.992 122.820 0.035 0.000 2.268 102 A HA 0.422 4.742 4.320 -0.000 0.000 0.221 102 A C 1.762 179.268 177.584 -0.130 0.000 1.287 102 A CA 1.091 53.107 52.037 -0.035 0.000 0.902 102 A CB -1.342 17.649 19.000 -0.015 0.000 0.877 102 A HN 1.716 nan 8.150 nan 0.000 0.487 103 G N -1.091 107.677 108.800 -0.053 0.000 2.363 103 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.238 103 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.238 103 G C 0.118 175.020 174.900 0.005 0.000 1.062 103 G CA 0.153 45.213 45.100 -0.066 0.000 0.629 103 G HN 0.418 nan 8.290 nan 0.000 0.514 104 F N 2.845 122.802 119.950 0.012 0.000 2.539 104 F HA 0.303 4.830 4.527 -0.000 0.000 0.393 104 F C 1.365 177.170 175.800 0.009 0.000 1.032 104 F CA -0.120 57.887 58.000 0.011 0.000 1.120 104 F CB 0.245 39.252 39.000 0.010 0.000 1.014 104 F HN 0.332 nan 8.300 nan 0.000 0.546 105 R N 3.858 124.497 120.500 0.231 0.000 2.458 105 R HA 0.227 4.567 4.340 -0.000 0.000 0.303 105 R C 0.096 176.447 176.300 0.086 0.000 1.013 105 R CA -0.385 55.788 56.100 0.121 0.000 1.026 105 R CB 0.086 30.439 30.300 0.088 0.000 0.948 105 R HN 0.616 nan 8.270 nan 0.000 0.417 106 I N 3.146 123.752 120.570 0.060 0.000 3.418 106 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 106 I C 0.765 176.889 176.117 0.011 0.000 1.143 106 I CA 0.836 62.152 61.300 0.026 0.000 0.983 106 I CB 1.430 39.445 38.000 0.025 0.000 1.558 106 I HN 1.024 nan 8.210 nan 0.000 0.766 107 T N -0.831 113.720 114.554 -0.004 0.000 3.604 107 T HA 0.264 4.614 4.350 -0.000 0.000 0.179 107 T C -0.620 174.073 174.700 -0.012 0.000 0.771 107 T CA -0.484 61.611 62.100 -0.007 0.000 0.942 107 T CB -0.181 68.679 68.868 -0.013 0.000 0.975 107 T HN 0.398 nan 8.240 nan 0.000 0.300 108 N N 1.162 119.848 118.700 -0.023 0.000 2.491 108 N HA 0.667 5.407 4.740 -0.000 0.000 0.274 108 N C -1.422 174.068 175.510 -0.033 0.000 1.023 108 N CA -0.443 52.593 53.050 -0.024 0.000 0.902 108 N CB 1.532 40.004 38.487 -0.024 0.000 1.267 108 N HN 0.512 nan 8.380 nan 0.000 0.503 109 I N 1.397 121.952 120.570 -0.026 0.000 2.342 109 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 109 I C -0.129 175.971 176.117 -0.027 0.000 1.010 109 I CA -0.259 61.024 61.300 -0.030 0.000 1.308 109 I CB 0.974 38.962 38.000 -0.020 0.000 1.400 109 I HN 0.316 nan 8.210 nan 0.000 0.488 110 T N 3.036 117.570 114.554 -0.034 0.000 2.886 110 T HA 0.208 4.558 4.350 -0.000 0.000 0.292 110 T C -0.848 173.839 174.700 -0.021 0.000 1.012 110 T CA -0.601 61.484 62.100 -0.025 0.000 0.982 110 T CB 1.942 70.794 68.868 -0.026 0.000 1.018 110 T HN 0.480 nan 8.240 nan 0.000 0.451 111 D N 2.253 122.646 120.400 -0.012 0.000 2.479 111 D HA 0.283 4.923 4.640 -0.000 0.000 0.218 111 D C 1.283 177.584 176.300 0.001 0.000 1.131 111 D CA -0.666 53.329 54.000 -0.009 0.000 0.916 111 D CB 0.450 41.242 40.800 -0.012 0.000 1.022 111 D HN 0.345 nan 8.370 nan 0.000 0.515 112 V N 1.191 121.112 119.914 0.012 0.000 3.592 112 V HA 0.086 4.206 4.120 -0.000 0.000 0.272 112 V C 0.850 176.956 176.094 0.020 0.000 1.228 112 V CA -0.181 62.135 62.300 0.028 0.000 1.173 112 V CB -1.446 30.414 31.823 0.062 0.000 0.873 112 V HN 0.395 nan 8.190 nan 0.000 0.476 113 T N 5.415 119.970 114.554 0.001 0.000 2.800 113 T HA 0.114 4.464 4.350 -0.000 0.000 0.283 113 T C -1.689 173.011 174.700 0.001 0.000 0.999 113 T CA 0.046 62.137 62.100 -0.014 0.000 1.176 113 T CB 0.213 69.061 68.868 -0.034 0.000 0.973 113 T HN 0.557 nan 8.240 nan 0.000 0.519 114 P HA 0.278 nan 4.420 nan 0.000 0.271 114 P C -0.883 176.427 177.300 0.017 0.000 1.216 114 P CA -0.487 62.618 63.100 0.009 0.000 0.776 114 P CB 0.399 32.102 31.700 0.006 0.000 0.881 115 I N 1.104 121.695 120.570 0.034 0.000 2.595 115 I HA 0.339 4.509 4.170 -0.000 0.000 0.276 115 I C -2.481 173.700 176.117 0.106 0.000 1.109 115 I CA -2.672 58.671 61.300 0.071 0.000 1.084 115 I CB 0.831 38.887 38.000 0.093 0.000 1.206 115 I HN 0.108 nan 8.210 nan 0.000 0.486 116 P HA 0.180 nan 4.420 nan 0.000 0.271 116 P C -0.430 176.983 177.300 0.188 0.000 1.220 116 P CA 0.037 63.163 63.100 0.044 0.000 0.768 116 P CB 0.564 32.276 31.700 0.019 0.000 0.848 117 H N 2.212 121.283 119.070 0.003 0.000 2.989 117 H HA 0.180 4.736 4.556 0.000 0.000 0.284 117 H C 0.255 175.585 175.328 0.003 0.000 1.440 117 H CA -0.549 55.501 56.048 0.003 0.000 1.209 117 H CB -1.587 28.177 29.762 0.002 0.000 1.453 117 H HN 0.543 nan 8.280 nan 0.000 0.550 118 N N -0.051 118.717 118.700 0.114 0.000 2.411 118 N HA -0.139 4.601 4.740 -0.000 0.000 0.286 118 N C 0.483 176.020 175.510 0.044 0.000 1.382 118 N CA 0.437 53.525 53.050 0.062 0.000 0.630 118 N CB -0.420 38.098 38.487 0.052 0.000 0.904 118 N HN 0.707 nan 8.380 nan 0.000 0.516 119 G N 0.417 109.233 108.800 0.027 0.000 2.553 119 G HA2 0.167 4.127 3.960 -0.000 0.000 0.190 119 G HA3 0.167 4.127 3.960 -0.000 0.000 0.190 119 G C 0.159 175.065 174.900 0.009 0.000 1.217 119 G CA 0.282 45.389 45.100 0.012 0.000 0.654 119 G HN 0.561 nan 8.290 nan 0.000 0.727 120 C N 1.631 120.936 119.300 0.007 0.000 2.459 120 C HA 0.706 5.166 4.460 -0.000 0.000 0.374 120 C C 0.567 175.563 174.990 0.011 0.000 1.241 120 C CA -0.671 58.351 59.018 0.007 0.000 2.352 120 C CB 0.896 28.639 27.740 0.005 0.000 2.490 120 C HN 0.424 nan 8.230 nan 0.000 0.583 121 R N 3.384 123.890 120.500 0.010 0.000 2.198 121 R HA 0.297 4.637 4.340 -0.000 0.000 0.339 121 R C -2.006 174.301 176.300 0.012 0.000 1.020 121 R CA -0.683 55.423 56.100 0.011 0.000 0.864 121 R CB 0.658 30.963 30.300 0.008 0.000 1.105 121 R HN 0.682 nan 8.270 nan 0.000 0.463 122 P HA 0.140 nan 4.420 nan 0.000 0.268 122 P C -2.506 174.802 177.300 0.013 0.000 1.208 122 P CA -0.867 62.243 63.100 0.017 0.000 0.777 122 P CB 0.003 31.716 31.700 0.021 0.000 0.875 123 P HA 0.099 nan 4.420 nan 0.000 0.275 123 P C 0.703 178.006 177.300 0.006 0.000 1.228 123 P CA -0.252 62.853 63.100 0.009 0.000 0.786 123 P CB 1.196 32.902 31.700 0.010 0.000 0.927 124 K N 1.944 122.346 120.400 0.003 0.000 1.975 124 K HA -0.113 4.207 4.320 -0.000 0.000 0.224 124 K C 0.859 177.458 176.600 -0.002 0.000 1.038 124 K CA 1.080 57.367 56.287 0.000 0.000 1.009 124 K CB -0.706 31.794 32.500 -0.000 0.000 0.750 124 K HN 0.528 nan 8.250 nan 0.000 0.445 125 K N -0.630 119.768 120.400 -0.003 0.000 2.035 125 K HA -0.225 4.095 4.320 -0.000 0.000 0.469 125 K C -0.670 175.922 176.600 -0.012 0.000 1.683 125 K CA 1.060 57.343 56.287 -0.007 0.000 0.931 125 K CB -0.336 32.161 32.500 -0.005 0.000 1.373 125 K HN 0.305 nan 8.250 nan 0.000 0.781 126 R N 0.314 120.803 120.500 -0.018 0.000 2.205 126 R HA -0.214 4.126 4.340 -0.000 0.000 0.308 126 R C -0.126 176.161 176.300 -0.021 0.000 1.114 126 R CA 1.062 57.146 56.100 -0.026 0.000 1.049 126 R CB -1.207 29.071 30.300 -0.037 0.000 2.891 126 R HN 0.611 nan 8.270 nan 0.000 0.511 127 R N 1.195 121.684 120.500 -0.019 0.000 2.797 127 R HA 0.218 4.558 4.340 -0.000 0.000 0.230 127 R C -0.825 175.466 176.300 -0.015 0.000 1.591 127 R CA -0.011 56.079 56.100 -0.015 0.000 1.501 127 R CB 0.438 30.732 30.300 -0.011 0.000 1.524 127 R HN 0.320 nan 8.270 nan 0.000 0.711 128 V N 0.000 119.904 119.914 -0.017 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 128 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556