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 3ofp_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 0.000 176.353 176.300 0.089 0.000 0.893 12 R CA 0.000 56.174 56.100 0.123 0.000 0.921 12 R CB 0.000 30.348 30.300 0.080 0.000 0.687 13 K N 1.209 121.660 120.400 0.085 0.000 2.305 13 K HA 0.162 4.482 4.320 -0.000 0.000 0.199 13 K C -0.354 176.234 176.600 -0.020 0.000 1.047 13 K CA 0.188 56.467 56.287 -0.014 0.000 0.976 13 K CB 0.249 32.681 32.500 -0.114 0.000 0.765 13 K HN 0.094 nan 8.250 nan 0.000 0.474 14 Q N 0.549 120.374 119.800 0.042 0.000 3.028 14 Q HA -0.188 4.152 4.340 -0.000 0.000 0.065 14 Q C 0.536 176.518 176.000 -0.031 0.000 1.599 14 Q CA -0.006 55.822 55.803 0.043 0.000 0.356 14 Q CB -0.534 28.227 28.738 0.039 0.000 0.600 14 Q HN 0.098 nan 8.270 nan 0.000 0.321 15 V N 1.177 121.063 119.914 -0.048 0.000 2.283 15 V HA -0.154 3.966 4.120 -0.000 0.000 0.239 15 V C 1.489 177.553 176.094 -0.050 0.000 1.035 15 V CA 1.550 63.805 62.300 -0.074 0.000 1.018 15 V CB -0.189 31.578 31.823 -0.094 0.000 0.658 15 V HN 0.995 nan 8.190 nan 0.000 0.459 16 S N -1.641 114.029 115.700 -0.050 0.000 1.470 16 S HA -0.191 4.279 4.470 -0.000 0.000 0.246 16 S C 0.283 174.842 174.600 -0.068 0.000 0.739 16 S CA 1.220 59.385 58.200 -0.058 0.000 1.221 16 S CB -0.815 62.361 63.200 -0.041 0.000 1.423 16 S HN 0.646 nan 8.310 nan 0.000 0.506 17 D N 1.384 121.750 120.400 -0.056 0.000 2.432 17 D HA 0.616 5.256 4.640 -0.000 0.000 0.265 17 D C 0.214 176.490 176.300 -0.040 0.000 1.160 17 D CA 0.789 54.760 54.000 -0.048 0.000 0.911 17 D CB 0.720 41.501 40.800 -0.033 0.000 1.052 17 D HN 0.477 nan 8.370 nan 0.000 0.508 18 G N -0.115 108.659 108.800 -0.044 0.000 3.107 18 G HA2 0.704 4.664 3.960 -0.000 0.000 0.232 18 G HA3 0.704 4.664 3.960 -0.000 0.000 0.232 18 G C -0.924 173.985 174.900 0.016 0.000 1.339 18 G CA -0.468 44.625 45.100 -0.012 0.000 1.033 18 G HN 0.232 nan 8.290 nan 0.000 0.567 19 V N -0.642 119.310 119.914 0.063 0.000 3.007 19 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 19 V C -0.401 175.777 176.094 0.139 0.000 1.120 19 V CA -0.657 61.694 62.300 0.084 0.000 0.980 19 V CB 1.967 33.855 31.823 0.109 0.000 1.033 19 V HN 1.202 nan 8.190 nan 0.000 0.429 20 A N 2.281 125.163 122.820 0.102 0.000 2.323 20 A HA 0.652 4.972 4.320 -0.000 0.000 0.305 20 A C -0.540 177.083 177.584 0.065 0.000 1.275 20 A CA -0.470 51.650 52.037 0.138 0.000 0.804 20 A CB 0.200 19.290 19.000 0.150 0.000 1.152 20 A HN 0.883 nan 8.150 nan 0.000 0.487 21 H N 2.051 121.173 119.070 0.087 0.000 2.527 21 H HA 0.397 4.953 4.556 -0.000 0.000 0.321 21 H C -1.116 174.259 175.328 0.078 0.000 1.087 21 H CA 0.100 56.193 56.048 0.074 0.000 1.337 21 H CB 1.634 31.439 29.762 0.073 0.000 1.440 21 H HN 0.431 nan 8.280 nan 0.000 0.490 22 I N 3.026 123.678 120.570 0.137 0.000 2.439 22 I HA 0.008 4.178 4.170 -0.000 0.000 0.283 22 I C -0.075 176.108 176.117 0.111 0.000 1.023 22 I CA -0.445 60.917 61.300 0.103 0.000 1.100 22 I CB 0.784 38.804 38.000 0.034 0.000 1.238 22 I HN 0.558 nan 8.210 nan 0.000 0.445 23 H N 6.352 125.441 119.070 0.033 0.000 2.702 23 H HA 0.707 5.263 4.556 -0.000 0.000 0.252 23 H C -0.217 175.094 175.328 -0.029 0.000 1.493 23 H CA -0.491 55.559 56.048 0.004 0.000 1.273 23 H CB 0.530 30.294 29.762 0.005 0.000 1.537 23 H HN 0.624 nan 8.280 nan 0.000 0.547 24 A N 4.129 126.831 122.820 -0.198 0.000 2.376 24 A HA 0.367 4.687 4.320 -0.000 0.000 0.298 24 A C 0.501 177.893 177.584 -0.319 0.000 1.271 24 A CA -0.013 51.909 52.037 -0.191 0.000 0.926 24 A CB -0.372 18.527 19.000 -0.168 0.000 1.141 24 A HN 0.759 nan 8.150 nan 0.000 0.539 25 S N 1.824 117.398 115.700 -0.209 0.000 2.690 25 S HA 0.612 5.082 4.470 -0.000 0.000 0.285 25 S C 0.506 174.973 174.600 -0.223 0.000 1.135 25 S CA -0.286 57.786 58.200 -0.214 0.000 1.020 25 S CB 0.322 63.522 63.200 0.001 0.000 1.159 25 S HN 0.459 nan 8.310 nan 0.000 0.534 26 F N 1.102 121.048 119.950 -0.006 0.000 2.569 26 F HA 0.215 4.742 4.527 -0.000 0.000 0.295 26 F C 1.692 177.498 175.800 0.010 0.000 1.115 26 F CA 0.554 58.553 58.000 -0.002 0.000 1.450 26 F CB 0.002 39.001 39.000 -0.001 0.000 1.107 26 F HN 0.752 nan 8.300 nan 0.000 0.563 27 N N -2.192 116.616 118.700 0.180 0.000 2.194 27 N HA 0.149 4.889 4.740 -0.000 0.000 0.231 27 N C -0.376 175.188 175.510 0.089 0.000 1.247 27 N CA -0.239 52.884 53.050 0.122 0.000 0.884 27 N CB 0.421 38.974 38.487 0.110 0.000 1.146 27 N HN -0.018 nan 8.380 nan 0.000 0.516 28 N N -0.410 118.335 118.700 0.075 0.000 3.185 28 N HA 0.333 5.073 4.740 -0.000 0.000 0.238 28 N C -2.107 173.435 175.510 0.053 0.000 1.451 28 N CA -0.140 52.950 53.050 0.067 0.000 0.888 28 N CB 1.962 40.496 38.487 0.079 0.000 1.413 28 N HN -0.008 nan 8.380 nan 0.000 0.511 29 T N 1.195 115.783 114.554 0.057 0.000 2.886 29 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 29 T C -0.599 174.155 174.700 0.089 0.000 1.012 29 T CA -0.356 61.777 62.100 0.055 0.000 0.982 29 T CB 0.758 69.634 68.868 0.013 0.000 1.018 29 T HN 0.335 nan 8.240 nan 0.000 0.451 30 I N 2.401 123.043 120.570 0.121 0.000 2.465 30 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 30 I C -0.843 175.357 176.117 0.139 0.000 1.014 30 I CA -1.053 60.320 61.300 0.121 0.000 1.093 30 I CB 2.135 40.177 38.000 0.069 0.000 1.267 30 I HN 0.286 nan 8.210 nan 0.000 0.431 31 V N 4.889 124.900 119.914 0.162 0.000 2.340 31 V HA 0.271 4.391 4.120 -0.000 0.000 0.277 31 V C -0.139 176.093 176.094 0.230 0.000 1.017 31 V CA -0.376 62.024 62.300 0.167 0.000 0.820 31 V CB 1.331 33.224 31.823 0.117 0.000 1.028 31 V HN 0.711 nan 8.190 nan 0.000 0.436 32 T N 6.356 121.048 114.554 0.230 0.000 2.753 32 T HA 0.555 4.905 4.350 -0.000 0.000 0.297 32 T C 0.103 174.948 174.700 0.243 0.000 0.981 32 T CA -0.066 62.188 62.100 0.256 0.000 0.956 32 T CB 0.416 69.384 68.868 0.166 0.000 0.936 32 T HN 0.405 nan 8.240 nan 0.000 0.463 33 I N 3.378 124.088 120.570 0.233 0.000 2.301 33 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 33 I C 0.971 177.210 176.117 0.203 0.000 1.046 33 I CA -0.459 60.977 61.300 0.226 0.000 1.282 33 I CB 0.844 38.986 38.000 0.237 0.000 1.409 33 I HN 0.455 nan 8.210 nan 0.000 0.484 34 T N 3.849 118.523 114.554 0.201 0.000 2.922 34 T HA 0.307 4.657 4.350 -0.000 0.000 0.281 34 T C -0.540 174.224 174.700 0.106 0.000 1.005 34 T CA -0.630 61.556 62.100 0.145 0.000 0.982 34 T CB 1.317 70.265 68.868 0.133 0.000 1.158 34 T HN 0.734 nan 8.240 nan 0.000 0.566 35 D N -0.279 120.154 120.400 0.054 0.000 2.340 35 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 35 D C 1.214 177.536 176.300 0.036 0.000 1.080 35 D CA -0.837 53.173 54.000 0.017 0.000 0.971 35 D CB 0.542 41.319 40.800 -0.037 0.000 1.137 35 D HN 0.714 nan 8.370 nan 0.000 0.475 36 R N -0.098 120.412 120.500 0.018 0.000 2.417 36 R HA -0.153 4.187 4.340 -0.000 0.000 0.220 36 R C 0.658 176.974 176.300 0.027 0.000 1.128 36 R CA 0.979 57.094 56.100 0.025 0.000 1.048 36 R CB -0.526 29.777 30.300 0.006 0.000 0.835 36 R HN 0.394 nan 8.270 nan 0.000 0.483 37 Q N 0.204 120.014 119.800 0.018 0.000 2.402 37 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 37 Q C 1.127 177.138 176.000 0.019 0.000 0.919 37 Q CA 0.902 56.711 55.803 0.010 0.000 0.923 37 Q CB 0.850 29.583 28.738 -0.008 0.000 1.048 37 Q HN 0.668 nan 8.270 nan 0.000 0.515 38 G N 1.896 110.716 108.800 0.034 0.000 2.130 38 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 38 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 38 G C -0.286 174.606 174.900 -0.013 0.000 0.999 38 G CA -0.048 45.061 45.100 0.016 0.000 0.686 38 G HN 0.327 nan 8.290 nan 0.000 0.515 39 N N 0.569 119.270 118.700 0.002 0.000 2.408 39 N HA 0.598 5.338 4.740 -0.000 0.000 0.280 39 N C 0.614 176.137 175.510 0.022 0.000 1.002 39 N CA 0.032 53.081 53.050 -0.001 0.000 0.907 39 N CB 1.003 39.481 38.487 -0.014 0.000 1.161 39 N HN 0.523 nan 8.380 nan 0.000 0.488 40 A N 3.622 126.463 122.820 0.034 0.000 2.540 40 A HA 0.137 4.457 4.320 -0.000 0.000 0.239 40 A C 0.806 178.470 177.584 0.132 0.000 1.061 40 A CA 0.320 52.410 52.037 0.087 0.000 0.758 40 A CB 0.217 19.278 19.000 0.101 0.000 0.991 40 A HN 0.797 nan 8.150 nan 0.000 0.502 41 L N 2.007 123.342 121.223 0.187 0.000 2.691 41 L HA 0.399 4.739 4.340 -0.000 0.000 0.185 41 L C 1.120 178.133 176.870 0.239 0.000 1.081 41 L CA 0.588 55.602 54.840 0.290 0.000 0.865 41 L CB 0.113 42.367 42.059 0.325 0.000 1.370 41 L HN 0.787 nan 8.230 nan 0.000 0.488 42 G N -0.154 108.759 108.800 0.189 0.000 2.753 42 G HA2 0.482 4.442 3.960 -0.000 0.000 0.295 42 G HA3 0.482 4.442 3.960 -0.000 0.000 0.295 42 G C -2.072 172.922 174.900 0.157 0.000 1.437 42 G CA -0.344 44.803 45.100 0.079 0.000 1.094 42 G HN 0.160 nan 8.290 nan 0.000 0.540 43 W N 0.804 122.130 121.300 0.044 0.000 2.950 43 W HA 0.830 5.490 4.660 -0.000 0.000 0.340 43 W C -0.958 175.575 176.519 0.024 0.000 1.139 43 W CA -1.479 55.887 57.345 0.036 0.000 1.188 43 W CB 1.916 31.390 29.460 0.023 0.000 1.426 43 W HN 1.273 nan 8.180 nan 0.000 0.531 44 A N 2.268 125.361 122.820 0.456 0.000 2.532 44 A HA 0.607 4.927 4.320 -0.000 0.000 0.296 44 A C -0.664 177.111 177.584 0.318 0.000 1.058 44 A CA -0.393 51.829 52.037 0.309 0.000 0.729 44 A CB 1.121 20.136 19.000 0.025 0.000 1.285 44 A HN 0.816 nan 8.150 nan 0.000 0.396 45 T N -0.747 114.009 114.554 0.337 0.000 2.942 45 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 45 T C 1.255 176.056 174.700 0.168 0.000 1.044 45 T CA 0.092 62.316 62.100 0.207 0.000 1.023 45 T CB 1.714 70.686 68.868 0.174 0.000 1.123 45 T HN 1.783 nan 8.240 nan 0.000 0.512 46 A N 1.156 124.053 122.820 0.128 0.000 1.940 46 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 46 A C 2.394 180.117 177.584 0.231 0.000 1.176 46 A CA 1.860 53.992 52.037 0.157 0.000 0.631 46 A CB -1.672 17.368 19.000 0.067 0.000 0.814 46 A HN 1.194 nan 8.150 nan 0.000 0.446 47 G N -1.001 107.902 108.800 0.172 0.000 2.501 47 G HA2 0.061 4.021 3.960 -0.000 0.000 0.220 47 G HA3 0.061 4.021 3.960 -0.000 0.000 0.220 47 G C 1.256 176.241 174.900 0.141 0.000 1.114 47 G CA 1.209 46.401 45.100 0.153 0.000 0.757 47 G HN 0.739 nan 8.290 nan 0.000 0.559 48 G N -0.366 108.533 108.800 0.164 0.000 2.796 48 G HA2 0.138 4.098 3.960 -0.000 0.000 0.210 48 G HA3 0.138 4.098 3.960 -0.000 0.000 0.210 48 G C 1.373 176.329 174.900 0.093 0.000 1.146 48 G CA 0.624 45.810 45.100 0.145 0.000 0.779 48 G HN 0.323 nan 8.290 nan 0.000 0.535 49 S N 0.827 116.608 115.700 0.134 0.000 2.763 49 S HA 0.384 4.854 4.470 -0.000 0.000 0.237 49 S C 1.355 175.921 174.600 -0.056 0.000 0.966 49 S CA 0.238 58.504 58.200 0.109 0.000 1.017 49 S CB -0.281 63.071 63.200 0.254 0.000 0.780 49 S HN 1.017 nan 8.310 nan 0.000 0.476 50 G N 1.716 110.469 108.800 -0.077 0.000 2.367 50 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.295 50 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.295 50 G C -0.473 174.140 174.900 -0.479 0.000 1.019 50 G CA -0.253 44.712 45.100 -0.225 0.000 1.224 50 G HN 0.427 nan 8.290 nan 0.000 0.510 51 F N 0.872 120.847 119.950 0.041 0.000 2.612 51 F HA 0.581 5.108 4.527 -0.000 0.000 0.332 51 F C 0.318 176.146 175.800 0.046 0.000 1.167 51 F CA -1.032 56.997 58.000 0.049 0.000 0.970 51 F CB 1.620 40.653 39.000 0.054 0.000 1.234 51 F HN 0.097 nan 8.300 nan 0.000 0.453 52 R N 1.494 122.109 120.500 0.192 0.000 2.664 52 R HA 0.792 5.132 4.340 -0.000 0.000 0.286 52 R C 0.744 177.118 176.300 0.123 0.000 0.967 52 R CA -0.384 55.792 56.100 0.127 0.000 0.933 52 R CB 1.002 31.347 30.300 0.074 0.000 1.146 52 R HN 0.780 nan 8.270 nan 0.000 0.468 53 G N 1.172 110.030 108.800 0.096 0.000 2.591 53 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.298 53 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.298 53 G C 1.001 175.952 174.900 0.085 0.000 1.195 53 G CA 0.966 46.114 45.100 0.079 0.000 0.989 53 G HN 0.616 nan 8.290 nan 0.000 0.551 54 S N 0.565 116.310 115.700 0.075 0.000 2.372 54 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 54 S C 2.191 176.836 174.600 0.076 0.000 1.044 54 S CA 2.345 60.586 58.200 0.067 0.000 1.050 54 S CB -0.379 62.855 63.200 0.056 0.000 0.901 54 S HN 0.798 nan 8.310 nan 0.000 0.447 55 R N 1.753 122.319 120.500 0.111 0.000 2.096 55 R HA 0.144 4.484 4.340 -0.000 0.000 0.235 55 R C 2.296 178.632 176.300 0.059 0.000 1.127 55 R CA 1.379 57.548 56.100 0.116 0.000 0.968 55 R CB -0.653 29.820 30.300 0.289 0.000 0.861 55 R HN 0.562 nan 8.270 nan 0.000 0.440 56 K N 0.736 121.209 120.400 0.122 0.000 2.107 56 K HA -0.165 4.155 4.320 -0.000 0.000 0.211 56 K C 0.572 177.191 176.600 0.033 0.000 1.049 56 K CA 2.007 58.357 56.287 0.104 0.000 0.927 56 K CB -0.093 32.477 32.500 0.116 0.000 0.714 56 K HN 0.338 nan 8.250 nan 0.000 0.452 57 S N 0.051 115.774 115.700 0.037 0.000 2.552 57 S HA 0.056 4.526 4.470 -0.000 0.000 0.246 57 S C 0.071 174.678 174.600 0.012 0.000 1.019 57 S CA -0.378 57.842 58.200 0.032 0.000 1.045 57 S CB 0.202 63.444 63.200 0.070 0.000 0.784 57 S HN 0.331 nan 8.310 nan 0.000 0.453 58 T N -0.834 113.705 114.554 -0.024 0.000 2.902 58 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 58 T C -1.816 172.858 174.700 -0.043 0.000 1.009 58 T CA -2.114 59.974 62.100 -0.021 0.000 1.051 58 T CB 1.774 70.634 68.868 -0.014 0.000 0.999 58 T HN -0.127 nan 8.240 nan 0.000 0.474 59 P HA -0.190 nan 4.420 nan 0.000 0.215 59 P C 1.355 178.641 177.300 -0.024 0.000 1.163 59 P CA 1.162 64.254 63.100 -0.013 0.000 0.894 59 P CB -0.146 31.564 31.700 0.016 0.000 0.791 60 F N 1.211 121.079 119.950 -0.137 0.000 2.120 60 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 60 F C 2.356 177.974 175.800 -0.302 0.000 1.095 60 F CA 1.794 59.693 58.000 -0.169 0.000 1.249 60 F CB -0.926 37.985 39.000 -0.148 0.000 0.995 60 F HN -0.084 nan 8.300 nan 0.000 0.480 61 A N -0.052 122.545 122.820 -0.370 0.000 1.972 61 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 61 A C 2.343 179.700 177.584 -0.379 0.000 1.169 61 A CA 1.591 53.202 52.037 -0.710 0.000 0.635 61 A CB -1.370 17.290 19.000 -0.567 0.000 0.810 61 A HN 0.501 nan 8.150 nan 0.000 0.446 62 A N 0.373 123.058 122.820 -0.225 0.000 1.835 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.213 62 A C 2.210 179.698 177.584 -0.159 0.000 1.210 62 A CA 1.613 53.569 52.037 -0.134 0.000 0.605 62 A CB -0.905 18.046 19.000 -0.082 0.000 0.860 62 A HN 0.703 nan 8.150 nan 0.000 0.447 63 Q N 0.643 120.331 119.800 -0.187 0.000 2.173 63 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 63 Q C 1.768 177.625 176.000 -0.239 0.000 0.989 63 Q CA 2.977 58.667 55.803 -0.188 0.000 0.872 63 Q CB -1.224 27.414 28.738 -0.166 0.000 0.909 63 Q HN 0.704 nan 8.270 nan 0.000 0.420 64 V N -0.937 118.755 119.914 -0.370 0.000 2.261 64 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 64 V C 2.468 178.486 176.094 -0.128 0.000 1.047 64 V CA 1.876 63.994 62.300 -0.302 0.000 1.015 64 V CB -1.510 30.107 31.823 -0.343 0.000 0.642 64 V HN 0.463 nan 8.190 nan 0.000 0.446 65 A N 0.608 123.382 122.820 -0.077 0.000 1.972 65 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 65 A C 2.471 180.039 177.584 -0.027 0.000 1.169 65 A CA 2.431 54.464 52.037 -0.006 0.000 0.635 65 A CB -1.048 17.978 19.000 0.044 0.000 0.810 65 A HN 1.030 nan 8.150 nan 0.000 0.446 66 A N -0.089 122.693 122.820 -0.064 0.000 1.828 66 A HA -0.202 4.117 4.320 -0.000 0.000 0.215 66 A C 1.999 179.516 177.584 -0.112 0.000 1.203 66 A CA 1.930 53.923 52.037 -0.074 0.000 0.614 66 A CB -0.786 18.158 19.000 -0.094 0.000 0.844 66 A HN 0.585 nan 8.150 nan 0.000 0.445 67 E N -0.571 119.545 120.200 -0.139 0.000 2.118 67 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 67 E C 2.117 178.650 176.600 -0.111 0.000 0.992 67 E CA 1.265 57.573 56.400 -0.153 0.000 0.804 67 E CB -0.122 29.496 29.700 -0.138 0.000 0.741 67 E HN 0.499 nan 8.360 nan 0.000 0.458 68 R N -0.526 119.923 120.500 -0.085 0.000 2.339 68 R HA -0.025 4.315 4.340 -0.000 0.000 0.199 68 R C 0.281 176.541 176.300 -0.067 0.000 1.018 68 R CA 0.564 56.625 56.100 -0.065 0.000 1.036 68 R CB -0.412 29.861 30.300 -0.045 0.000 0.899 68 R HN 0.205 nan 8.270 nan 0.000 0.473 69 C N -0.238 119.026 119.300 -0.059 0.000 2.508 69 C HA 0.675 5.135 4.460 -0.000 0.000 0.330 69 C C 0.742 175.723 174.990 -0.013 0.000 1.435 69 C CA 0.255 59.252 59.018 -0.036 0.000 1.712 69 C CB -0.222 27.528 27.740 0.017 0.000 2.741 69 C HN 0.541 nan 8.230 nan 0.000 0.562 70 A N 0.069 122.873 122.820 -0.026 0.000 2.264 70 A HA 0.164 4.484 4.320 -0.000 0.000 0.150 70 A C 1.214 178.807 177.584 0.016 0.000 1.931 70 A CA 0.346 52.407 52.037 0.039 0.000 1.453 70 A CB -0.564 18.387 19.000 -0.082 0.000 1.599 70 A HN 0.391 nan 8.150 nan 0.000 0.338 71 D N 0.758 121.139 120.400 -0.032 0.000 2.350 71 D HA 0.295 4.935 4.640 -0.000 0.000 0.216 71 D C 0.963 177.236 176.300 -0.044 0.000 0.968 71 D CA 1.562 55.542 54.000 -0.033 0.000 0.894 71 D CB 0.314 41.088 40.800 -0.043 0.000 0.909 71 D HN 0.613 nan 8.370 nan 0.000 0.520 72 A N -0.448 122.336 122.820 -0.061 0.000 2.958 72 A HA 0.381 4.701 4.320 -0.000 0.000 0.214 72 A C 0.577 178.089 177.584 -0.119 0.000 0.902 72 A CA -0.076 51.906 52.037 -0.091 0.000 1.136 72 A CB -0.038 18.898 19.000 -0.107 0.000 1.250 72 A HN 0.088 nan 8.150 nan 0.000 0.497 73 V N -3.517 116.345 119.914 -0.087 0.000 3.283 73 V HA 0.396 4.516 4.120 -0.000 0.000 0.265 73 V C 0.827 176.878 176.094 -0.071 0.000 1.672 73 V CA 1.052 63.294 62.300 -0.096 0.000 1.020 73 V CB -0.352 31.456 31.823 -0.024 0.000 0.854 73 V HN 0.229 nan 8.190 nan 0.000 0.408 74 K N 1.014 121.414 120.400 0.001 0.000 2.520 74 K HA 0.201 4.521 4.320 -0.000 0.000 0.205 74 K C 0.750 177.328 176.600 -0.037 0.000 1.035 74 K CA 0.075 56.384 56.287 0.036 0.000 1.188 74 K CB 0.193 32.784 32.500 0.152 0.000 0.894 74 K HN 0.469 nan 8.250 nan 0.000 0.497 75 E N 0.114 120.223 120.200 -0.150 0.000 2.485 75 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 75 E C -0.141 176.389 176.600 -0.117 0.000 1.098 75 E CA 0.380 56.688 56.400 -0.153 0.000 0.878 75 E CB 0.007 29.581 29.700 -0.209 0.000 0.939 75 E HN 0.357 nan 8.360 nan 0.000 0.503 76 Y N 0.243 120.532 120.300 -0.019 0.000 2.555 76 Y HA 0.311 4.861 4.550 -0.000 0.000 0.259 76 Y C 1.326 177.199 175.900 -0.046 0.000 1.179 76 Y CA -0.861 57.222 58.100 -0.028 0.000 1.230 76 Y CB 0.061 38.505 38.460 -0.027 0.000 1.146 76 Y HN 0.050 nan 8.280 nan 0.000 0.526 77 G N 2.544 111.391 108.800 0.079 0.000 2.334 77 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.279 77 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.279 77 G C 0.156 175.036 174.900 -0.033 0.000 0.918 77 G CA 0.378 45.486 45.100 0.013 0.000 1.314 77 G HN 0.361 nan 8.290 nan 0.000 0.463 78 I N -0.790 119.716 120.570 -0.106 0.000 2.268 78 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 78 I C 1.111 177.047 176.117 -0.302 0.000 1.125 78 I CA -1.004 60.178 61.300 -0.197 0.000 1.236 78 I CB 0.615 38.467 38.000 -0.248 0.000 1.469 78 I HN -0.007 nan 8.210 nan 0.000 0.512 79 K N 3.836 124.133 120.400 -0.170 0.000 2.001 79 K HA -0.106 4.214 4.320 -0.000 0.000 0.214 79 K C 0.158 176.664 176.600 -0.157 0.000 1.050 79 K CA 1.497 57.702 56.287 -0.136 0.000 0.934 79 K CB 0.003 32.462 32.500 -0.069 0.000 0.718 79 K HN 0.612 nan 8.250 nan 0.000 0.443 80 N N 0.715 119.338 118.700 -0.128 0.000 2.314 80 N HA 0.277 5.017 4.740 -0.000 0.000 0.294 80 N C -0.857 174.603 175.510 -0.083 0.000 1.029 80 N CA -0.535 52.465 53.050 -0.083 0.000 0.845 80 N CB 1.605 40.068 38.487 -0.040 0.000 1.321 80 N HN -0.035 nan 8.380 nan 0.000 0.481 81 L N -0.942 120.256 121.223 -0.042 0.000 2.422 81 L HA 0.710 5.050 4.340 -0.000 0.000 0.264 81 L C -0.095 176.792 176.870 0.029 0.000 0.984 81 L CA -0.871 53.969 54.840 -0.001 0.000 0.819 81 L CB 1.725 43.801 42.059 0.028 0.000 1.330 81 L HN 0.456 nan 8.230 nan 0.000 0.410 82 E N 2.243 122.452 120.200 0.014 0.000 2.283 82 E HA 0.611 4.961 4.350 -0.000 0.000 0.271 82 E C -0.868 175.724 176.600 -0.014 0.000 1.031 82 E CA -0.788 55.613 56.400 0.002 0.000 0.868 82 E CB 2.604 32.297 29.700 -0.012 0.000 1.094 82 E HN 0.461 nan 8.360 nan 0.000 0.401 83 V N 2.020 121.919 119.914 -0.024 0.000 2.513 83 V HA 0.402 4.522 4.120 -0.000 0.000 0.299 83 V C 0.022 176.062 176.094 -0.091 0.000 1.035 83 V CA -0.718 61.555 62.300 -0.045 0.000 0.889 83 V CB 1.072 32.888 31.823 -0.011 0.000 0.988 83 V HN 0.667 nan 8.190 nan 0.000 0.440 84 M N 4.558 124.064 119.600 -0.157 0.000 2.022 84 M HA 0.484 4.964 4.480 -0.000 0.000 0.298 84 M C -0.907 175.331 176.300 -0.104 0.000 0.909 84 M CA -0.399 54.801 55.300 -0.166 0.000 0.914 84 M CB 1.848 34.261 32.600 -0.311 0.000 1.486 84 M HN 0.429 nan 8.290 nan 0.000 0.415 85 V N 3.206 123.083 119.914 -0.061 0.000 2.904 85 V HA 0.636 4.756 4.120 -0.000 0.000 0.305 85 V C -0.162 175.904 176.094 -0.046 0.000 1.067 85 V CA -0.463 61.809 62.300 -0.047 0.000 1.044 85 V CB 1.591 33.385 31.823 -0.048 0.000 1.050 85 V HN 0.884 nan 8.190 nan 0.000 0.475 86 K N 1.360 121.719 120.400 -0.069 0.000 2.580 86 K HA 0.670 4.990 4.320 -0.000 0.000 0.258 86 K C -0.493 175.991 176.600 -0.192 0.000 0.936 86 K CA -0.155 56.074 56.287 -0.095 0.000 0.852 86 K CB 1.535 34.005 32.500 -0.050 0.000 1.329 86 K HN 1.607 nan 8.250 nan 0.000 0.430 87 G N 1.828 110.508 108.800 -0.200 0.000 2.592 87 G HA2 0.008 3.968 3.960 -0.000 0.000 0.684 87 G HA3 0.008 3.968 3.960 -0.000 0.000 0.684 87 G C -3.197 171.526 174.900 -0.296 0.000 1.291 87 G CA -0.329 44.592 45.100 -0.297 0.000 0.891 87 G HN 0.588 nan 8.290 nan 0.000 0.544 88 P HA 0.674 nan 4.420 nan 0.000 0.305 88 P C 1.166 178.214 177.300 -0.420 0.000 1.303 88 P CA 1.517 64.371 63.100 -0.410 0.000 0.807 88 P CB 0.150 31.572 31.700 -0.463 0.000 2.029 89 G N 0.231 108.808 108.800 -0.372 0.000 2.633 89 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.263 89 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.263 89 G C -1.676 173.185 174.900 -0.065 0.000 1.310 89 G CA 0.284 45.304 45.100 -0.134 0.000 0.914 89 G HN 0.450 nan 8.290 nan 0.000 0.569 90 P HA -0.121 nan 4.420 nan 0.000 0.200 90 P C 2.163 179.440 177.300 -0.039 0.000 1.007 90 P CA 2.456 65.544 63.100 -0.019 0.000 0.916 90 P CB -0.954 30.737 31.700 -0.014 0.000 0.696 91 G N 0.159 108.931 108.800 -0.047 0.000 2.867 91 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.244 91 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.244 91 G C 1.449 176.321 174.900 -0.047 0.000 1.151 91 G CA 2.591 47.662 45.100 -0.048 0.000 0.750 91 G HN 0.384 nan 8.290 nan 0.000 0.652 92 R N 0.145 120.608 120.500 -0.061 0.000 3.478 92 R HA -0.325 4.015 4.340 -0.000 0.000 0.585 92 R C 2.507 178.783 176.300 -0.040 0.000 0.241 92 R CA 2.907 58.972 56.100 -0.058 0.000 1.749 92 R CB -1.439 28.827 30.300 -0.057 0.000 0.809 92 R HN 0.743 nan 8.270 nan 0.000 0.617 93 E N -0.270 119.911 120.200 -0.032 0.000 2.216 93 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 93 E C 1.772 178.358 176.600 -0.023 0.000 0.988 93 E CA 1.152 57.537 56.400 -0.024 0.000 0.834 93 E CB -0.246 29.443 29.700 -0.018 0.000 0.772 93 E HN 0.437 nan 8.360 nan 0.000 0.479 94 S N 1.215 116.901 115.700 -0.024 0.000 2.369 94 S HA -0.325 4.145 4.470 -0.000 0.000 0.225 94 S C 2.318 176.895 174.600 -0.038 0.000 1.043 94 S CA 2.793 60.978 58.200 -0.024 0.000 1.074 94 S CB -1.090 62.096 63.200 -0.024 0.000 0.962 94 S HN 0.583 nan 8.310 nan 0.000 0.433 95 T N 1.126 115.654 114.554 -0.044 0.000 2.759 95 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 95 T C 1.825 176.493 174.700 -0.053 0.000 1.042 95 T CA 1.746 63.813 62.100 -0.054 0.000 1.140 95 T CB -0.738 68.106 68.868 -0.040 0.000 0.864 95 T HN 0.558 nan 8.240 nan 0.000 0.455 96 I N 0.133 120.681 120.570 -0.037 0.000 2.252 96 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 96 I C 3.108 179.205 176.117 -0.035 0.000 1.102 96 I CA 1.158 62.440 61.300 -0.030 0.000 1.385 96 I CB -0.608 37.383 38.000 -0.017 0.000 1.064 96 I HN 0.222 nan 8.210 nan 0.000 0.414 97 R N 1.251 121.732 120.500 -0.031 0.000 2.132 97 R HA -0.237 4.103 4.340 -0.000 0.000 0.233 97 R C 2.504 178.776 176.300 -0.047 0.000 1.125 97 R CA 2.144 58.227 56.100 -0.028 0.000 0.914 97 R CB -0.748 29.541 30.300 -0.018 0.000 0.845 97 R HN 0.406 nan 8.270 nan 0.000 0.431 98 A N 0.947 123.730 122.820 -0.062 0.000 1.986 98 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 98 A C 2.113 179.612 177.584 -0.142 0.000 1.171 98 A CA 1.317 53.299 52.037 -0.091 0.000 0.640 98 A CB -0.513 18.423 19.000 -0.106 0.000 0.811 98 A HN 0.280 nan 8.150 nan 0.000 0.451 99 L N 0.090 121.224 121.223 -0.147 0.000 2.083 99 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 99 L C 2.035 178.780 176.870 -0.208 0.000 1.083 99 L CA 2.290 56.990 54.840 -0.235 0.000 0.752 99 L CB -0.601 41.377 42.059 -0.134 0.000 0.899 99 L HN 0.514 nan 8.230 nan 0.000 0.433 100 N N -0.587 118.063 118.700 -0.083 0.000 2.216 100 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 100 N C 1.832 177.322 175.510 -0.034 0.000 1.017 100 N CA 1.195 54.233 53.050 -0.021 0.000 0.861 100 N CB -0.107 38.381 38.487 0.002 0.000 0.986 100 N HN 0.374 nan 8.380 nan 0.000 0.428 101 A N 0.488 123.273 122.820 -0.059 0.000 1.948 101 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 101 A C 2.325 179.876 177.584 -0.056 0.000 1.177 101 A CA 1.955 53.964 52.037 -0.047 0.000 0.636 101 A CB -1.229 17.742 19.000 -0.049 0.000 0.815 101 A HN 0.423 nan 8.150 nan 0.000 0.449 102 A N -1.820 120.924 122.820 -0.126 0.000 1.908 102 A HA 0.280 4.600 4.320 -0.000 0.000 0.218 102 A C 1.987 179.577 177.584 0.010 0.000 1.181 102 A CA 2.077 54.038 52.037 -0.126 0.000 0.627 102 A CB -0.828 17.952 19.000 -0.367 0.000 0.818 102 A HN 1.970 nan 8.150 nan 0.000 0.445 103 G N -3.436 105.405 108.800 0.069 0.000 2.148 103 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.120 103 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.120 103 G C -0.197 174.893 174.900 0.316 0.000 1.034 103 G CA -0.265 44.928 45.100 0.156 0.000 0.710 103 G HN 0.192 nan 8.290 nan 0.000 0.495 104 F N 0.982 120.936 119.950 0.006 0.000 2.410 104 F HA 0.589 5.116 4.527 -0.000 0.000 0.334 104 F C 1.209 177.013 175.800 0.007 0.000 1.134 104 F CA -1.287 56.718 58.000 0.008 0.000 1.227 104 F CB 0.767 39.773 39.000 0.010 0.000 1.194 104 F HN -0.087 nan 8.300 nan 0.000 0.571 105 R N 4.042 124.620 120.500 0.131 0.000 2.296 105 R HA 0.189 4.529 4.340 -0.000 0.000 0.327 105 R C -0.246 176.097 176.300 0.072 0.000 1.137 105 R CA -0.282 55.860 56.100 0.071 0.000 1.020 105 R CB -0.272 30.039 30.300 0.018 0.000 1.110 105 R HN 0.723 nan 8.270 nan 0.000 0.499 106 I N 5.302 125.921 120.570 0.081 0.000 2.352 106 I HA -0.041 4.129 4.170 -0.000 0.000 0.303 106 I C 0.578 176.717 176.117 0.037 0.000 1.194 106 I CA 0.276 61.616 61.300 0.067 0.000 1.518 106 I CB 0.399 38.434 38.000 0.058 0.000 1.489 106 I HN 0.492 nan 8.210 nan 0.000 0.702 107 T N 5.022 119.593 114.554 0.028 0.000 2.639 107 T HA -0.079 4.271 4.350 -0.000 0.000 0.261 107 T C 0.786 175.491 174.700 0.008 0.000 1.053 107 T CA 1.152 63.260 62.100 0.014 0.000 1.158 107 T CB -0.103 68.769 68.868 0.006 0.000 0.863 107 T HN 0.546 nan 8.240 nan 0.000 0.413 108 N N 0.657 119.360 118.700 0.005 0.000 2.410 108 N HA 0.345 5.085 4.740 -0.000 0.000 0.287 108 N C -1.707 173.798 175.510 -0.008 0.000 1.044 108 N CA -0.428 52.620 53.050 -0.003 0.000 0.881 108 N CB 0.884 39.367 38.487 -0.007 0.000 1.405 108 N HN 0.175 nan 8.380 nan 0.000 0.490 109 I N 2.802 123.366 120.570 -0.009 0.000 2.354 109 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 109 I C 0.368 176.473 176.117 -0.020 0.000 1.007 109 I CA -0.565 60.726 61.300 -0.016 0.000 1.167 109 I CB 1.435 39.429 38.000 -0.010 0.000 1.320 109 I HN 0.476 nan 8.210 nan 0.000 0.458 110 T N 1.097 115.633 114.554 -0.030 0.000 2.930 110 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 110 T C -0.899 173.781 174.700 -0.032 0.000 1.052 110 T CA -0.811 61.273 62.100 -0.027 0.000 1.017 110 T CB 2.864 71.716 68.868 -0.027 0.000 1.137 110 T HN 0.460 nan 8.240 nan 0.000 0.511 111 D N 1.260 121.645 120.400 -0.025 0.000 2.492 111 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 111 D C -0.136 176.154 176.300 -0.017 0.000 1.101 111 D CA -0.690 53.294 54.000 -0.026 0.000 0.840 111 D CB 1.933 42.718 40.800 -0.026 0.000 1.209 111 D HN 0.611 nan 8.370 nan 0.000 0.524 112 V N 1.271 121.176 119.914 -0.016 0.000 2.572 112 V HA 0.345 4.465 4.120 -0.000 0.000 0.274 112 V C 0.255 176.349 176.094 0.000 0.000 1.075 112 V CA -0.690 61.610 62.300 0.001 0.000 1.237 112 V CB 0.021 31.853 31.823 0.014 0.000 1.517 112 V HN 0.392 nan 8.190 nan 0.000 0.616 113 T N 5.131 119.676 114.554 -0.016 0.000 2.870 113 T HA 0.306 4.656 4.350 -0.000 0.000 0.300 113 T C -2.044 172.656 174.700 0.000 0.000 0.989 113 T CA -0.181 61.903 62.100 -0.027 0.000 1.139 113 T CB 0.843 69.684 68.868 -0.046 0.000 0.920 113 T HN 0.558 nan 8.240 nan 0.000 0.537 114 P HA 0.245 nan 4.420 nan 0.000 0.267 114 P C -0.713 176.609 177.300 0.037 0.000 1.209 114 P CA -0.102 63.015 63.100 0.028 0.000 0.763 114 P CB 0.449 32.166 31.700 0.029 0.000 0.816 115 I N 5.529 126.135 120.570 0.061 0.000 2.493 115 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 115 I C -2.210 173.995 176.117 0.146 0.000 1.045 115 I CA -2.734 58.609 61.300 0.072 0.000 1.106 115 I CB 2.119 40.148 38.000 0.047 0.000 1.216 115 I HN 0.208 nan 8.210 nan 0.000 0.459 116 P HA 0.162 nan 4.420 nan 0.000 0.271 116 P C -0.700 176.802 177.300 0.337 0.000 1.244 116 P CA 0.063 63.277 63.100 0.190 0.000 0.793 116 P CB 0.629 32.388 31.700 0.099 0.000 0.984 117 H N -0.432 118.643 119.070 0.007 0.000 2.472 117 H HA 0.311 4.867 4.556 -0.000 0.000 0.287 117 H C -0.290 175.041 175.328 0.006 0.000 1.112 117 H CA -0.691 55.361 56.048 0.006 0.000 1.021 117 H CB -1.102 28.663 29.762 0.005 0.000 1.635 117 H HN 0.472 nan 8.280 nan 0.000 0.559 118 N N -0.227 118.542 118.700 0.115 0.000 3.251 118 N HA -0.100 4.640 4.740 -0.000 0.000 0.258 118 N C 0.534 176.075 175.510 0.053 0.000 1.076 118 N CA 0.175 53.264 53.050 0.065 0.000 0.671 118 N CB -0.759 37.758 38.487 0.050 0.000 1.089 118 N HN 0.586 nan 8.380 nan 0.000 0.583 119 G N -0.341 108.487 108.800 0.047 0.000 2.543 119 G HA2 0.249 4.209 3.960 -0.000 0.000 0.221 119 G HA3 0.249 4.209 3.960 -0.000 0.000 0.221 119 G C 0.309 175.223 174.900 0.024 0.000 1.902 119 G CA 0.486 45.605 45.100 0.031 0.000 0.838 119 G HN 0.461 nan 8.290 nan 0.000 0.650 120 C N 1.189 120.503 119.300 0.023 0.000 2.365 120 C HA 0.629 5.089 4.460 -0.000 0.000 0.351 120 C C 0.720 175.721 174.990 0.020 0.000 1.240 120 C CA -0.980 58.049 59.018 0.019 0.000 2.062 120 C CB 0.607 28.358 27.740 0.017 0.000 2.387 120 C HN 0.438 nan 8.230 nan 0.000 0.537 121 R N 1.910 122.419 120.500 0.016 0.000 2.638 121 R HA 0.192 4.532 4.340 -0.000 0.000 0.268 121 R C -2.024 174.286 176.300 0.016 0.000 1.006 121 R CA -0.249 55.860 56.100 0.015 0.000 1.088 121 R CB 0.022 30.329 30.300 0.011 0.000 0.950 121 R HN 0.558 nan 8.270 nan 0.000 0.419 122 P HA 0.216 nan 4.420 nan 0.000 0.278 122 P C -2.378 174.930 177.300 0.013 0.000 1.266 122 P CA -1.243 61.868 63.100 0.017 0.000 0.807 122 P CB -0.020 31.690 31.700 0.018 0.000 1.094 123 P HA 0.044 nan 4.420 nan 0.000 0.268 123 P C 0.491 177.794 177.300 0.004 0.000 1.205 123 P CA -0.098 63.007 63.100 0.009 0.000 0.771 123 P CB 1.171 32.877 31.700 0.011 0.000 0.858 124 K N 3.145 123.547 120.400 0.002 0.000 1.973 124 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 124 K C 0.841 177.438 176.600 -0.004 0.000 1.047 124 K CA 1.443 57.730 56.287 -0.001 0.000 0.937 124 K CB -0.130 32.370 32.500 -0.000 0.000 0.721 124 K HN 0.413 nan 8.250 nan 0.000 0.440 125 K N -0.833 119.565 120.400 -0.004 0.000 1.939 125 K HA -0.245 4.075 4.320 -0.000 0.000 0.165 125 K C -0.527 176.066 176.600 -0.012 0.000 1.508 125 K CA 1.612 57.895 56.287 -0.007 0.000 0.525 125 K CB -0.968 31.527 32.500 -0.008 0.000 0.615 125 K HN 0.259 nan 8.250 nan 0.000 0.888 126 R N 1.738 122.227 120.500 -0.019 0.000 2.467 126 R HA -0.150 4.190 4.340 -0.000 0.000 0.278 126 R C 0.556 176.844 176.300 -0.019 0.000 0.971 126 R CA 1.421 57.507 56.100 -0.024 0.000 1.080 126 R CB -0.364 29.913 30.300 -0.037 0.000 0.855 126 R HN 0.694 nan 8.270 nan 0.000 0.429 127 R N -0.033 120.456 120.500 -0.018 0.000 2.111 127 R HA 0.051 4.391 4.340 -0.000 0.000 0.174 127 R C -1.650 174.643 176.300 -0.013 0.000 1.068 127 R CA -0.163 55.928 56.100 -0.015 0.000 0.711 127 R CB -0.468 29.825 30.300 -0.011 0.000 1.418 127 R HN 0.340 nan 8.270 nan 0.000 0.297 128 V N 0.000 119.905 119.914 -0.015 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.292 62.300 -0.013 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