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 3e1a_1_C 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 0.000 176.273 176.300 -0.046 0.000 0.893 12 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 12 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 13 K N 0.587 120.994 120.400 0.011 0.000 2.603 13 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 13 K C -0.331 176.314 176.600 0.074 0.000 1.500 13 K CA 0.303 56.636 56.287 0.076 0.000 1.059 13 K CB 0.820 33.429 32.500 0.180 0.000 1.416 13 K HN 0.021 nan 8.250 nan 0.000 0.562 14 Q N 0.704 120.547 119.800 0.073 0.000 2.439 14 Q HA -0.163 4.177 4.340 -0.000 0.000 0.325 14 Q C 0.359 176.399 176.000 0.067 0.000 1.372 14 Q CA 0.809 56.650 55.803 0.064 0.000 0.909 14 Q CB -1.982 26.781 28.738 0.042 0.000 1.167 14 Q HN 0.294 nan 8.270 nan 0.000 0.418 15 V N -1.840 118.125 119.914 0.085 0.000 3.052 15 V HA -0.092 4.027 4.120 -0.000 0.000 0.254 15 V C 1.547 177.680 176.094 0.065 0.000 1.100 15 V CA 1.854 64.198 62.300 0.073 0.000 1.112 15 V CB 0.281 32.152 31.823 0.080 0.000 0.738 15 V HN 0.823 nan 8.190 nan 0.000 0.469 16 S N -0.274 115.472 115.700 0.077 0.000 1.998 16 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 16 S C 0.273 174.919 174.600 0.076 0.000 1.062 16 S CA 1.983 60.228 58.200 0.074 0.000 1.630 16 S CB -1.374 61.858 63.200 0.053 0.000 2.147 16 S HN 0.781 nan 8.310 nan 0.000 0.569 17 D N 1.279 121.716 120.400 0.061 0.000 2.344 17 D HA 0.600 5.240 4.640 -0.000 0.000 0.239 17 D C 0.237 176.559 176.300 0.036 0.000 1.064 17 D CA 0.582 54.611 54.000 0.048 0.000 0.829 17 D CB 1.313 42.133 40.800 0.034 0.000 1.129 17 D HN 0.463 nan 8.370 nan 0.000 0.506 18 G N -0.040 108.776 108.800 0.026 0.000 2.568 18 G HA2 0.601 4.561 3.960 -0.000 0.000 0.313 18 G HA3 0.601 4.561 3.960 -0.000 0.000 0.313 18 G C -1.037 173.855 174.900 -0.013 0.000 1.227 18 G CA -0.604 44.491 45.100 -0.007 0.000 0.979 18 G HN 0.287 nan 8.290 nan 0.000 0.486 19 V N 0.456 120.358 119.914 -0.019 0.000 2.498 19 V HA 0.568 4.688 4.120 -0.000 0.000 0.283 19 V C 0.050 176.110 176.094 -0.057 0.000 1.015 19 V CA -0.784 61.494 62.300 -0.037 0.000 0.867 19 V CB 1.244 33.080 31.823 0.021 0.000 1.025 19 V HN 1.133 nan 8.190 nan 0.000 0.441 20 A N 3.234 125.967 122.820 -0.146 0.000 2.478 20 A HA 0.566 4.886 4.320 -0.000 0.000 0.327 20 A C -0.176 177.260 177.584 -0.247 0.000 1.431 20 A CA -0.326 51.638 52.037 -0.121 0.000 1.014 20 A CB -0.515 18.432 19.000 -0.088 0.000 1.143 20 A HN 0.935 nan 8.150 nan 0.000 0.532 21 H N 3.407 122.441 119.070 -0.061 0.000 3.224 21 H HA 0.135 4.691 4.556 -0.000 0.000 0.265 21 H C 0.711 175.908 175.328 -0.219 0.000 1.461 21 H CA -0.410 55.544 56.048 -0.156 0.000 1.509 21 H CB 0.010 29.712 29.762 -0.100 0.000 1.686 21 H HN 0.621 nan 8.280 nan 0.000 0.514 22 I N 0.287 120.755 120.570 -0.171 0.000 2.352 22 I HA 0.066 4.236 4.170 -0.000 0.000 0.303 22 I C -0.404 175.594 176.117 -0.198 0.000 1.194 22 I CA -0.760 60.467 61.300 -0.122 0.000 1.518 22 I CB -1.387 36.554 38.000 -0.097 0.000 1.489 22 I HN 0.410 nan 8.210 nan 0.000 0.702 23 H N 5.358 124.437 119.070 0.014 0.000 3.681 23 H HA 0.308 4.864 4.556 -0.000 0.000 0.242 23 H C 1.530 176.837 175.328 -0.035 0.000 1.428 23 H CA 0.577 56.626 56.048 0.002 0.000 1.560 23 H CB 0.217 29.988 29.762 0.015 0.000 1.762 23 H HN 0.751 nan 8.280 nan 0.000 0.592 24 A N 2.780 125.576 122.820 -0.041 0.000 1.873 24 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 24 A C 1.505 179.027 177.584 -0.104 0.000 1.193 24 A CA 1.686 53.664 52.037 -0.098 0.000 0.629 24 A CB -0.052 18.846 19.000 -0.169 0.000 0.826 24 A HN 0.615 nan 8.150 nan 0.000 0.447 25 S N -4.337 111.291 115.700 -0.120 0.000 2.705 25 S HA 0.562 5.032 4.470 -0.000 0.000 0.280 25 S C 0.388 174.865 174.600 -0.206 0.000 1.174 25 S CA -0.188 57.927 58.200 -0.140 0.000 0.823 25 S CB -0.216 62.994 63.200 0.016 0.000 1.162 25 S HN 0.192 nan 8.310 nan 0.000 0.487 26 F N 1.299 121.255 119.950 0.010 0.000 2.250 26 F HA 0.018 4.545 4.527 -0.000 0.000 0.301 26 F C 2.336 178.141 175.800 0.007 0.000 1.077 26 F CA 1.378 59.382 58.000 0.006 0.000 1.348 26 F CB 0.033 39.038 39.000 0.008 0.000 1.040 26 F HN 0.507 nan 8.300 nan 0.000 0.509 27 N N -1.864 116.923 118.700 0.145 0.000 2.266 27 N HA 0.065 4.805 4.740 -0.000 0.000 0.217 27 N C -0.111 175.427 175.510 0.046 0.000 1.211 27 N CA 0.231 53.337 53.050 0.093 0.000 0.881 27 N CB 0.354 38.897 38.487 0.093 0.000 1.153 27 N HN 0.125 nan 8.380 nan 0.000 0.489 28 N N -1.359 117.357 118.700 0.026 0.000 3.506 28 N HA 0.416 5.156 4.740 -0.000 0.000 0.331 28 N C -1.807 173.690 175.510 -0.021 0.000 1.631 28 N CA -0.062 52.989 53.050 0.003 0.000 0.786 28 N CB 1.123 39.621 38.487 0.020 0.000 2.023 28 N HN -0.253 nan 8.380 nan 0.000 0.621 29 T N 0.884 115.424 114.554 -0.023 0.000 3.170 29 T HA 0.528 4.878 4.350 -0.000 0.000 0.315 29 T C -1.257 173.463 174.700 0.032 0.000 0.967 29 T CA -0.222 61.872 62.100 -0.010 0.000 1.024 29 T CB 0.305 69.139 68.868 -0.056 0.000 1.018 29 T HN 0.316 nan 8.240 nan 0.000 0.449 30 I N 2.909 123.536 120.570 0.095 0.000 2.420 30 I HA 0.359 4.529 4.170 -0.000 0.000 0.282 30 I C -0.057 176.190 176.117 0.218 0.000 1.019 30 I CA -0.811 60.570 61.300 0.135 0.000 1.130 30 I CB 1.590 39.623 38.000 0.054 0.000 1.262 30 I HN 0.310 nan 8.210 nan 0.000 0.454 31 V N 5.371 125.377 119.914 0.154 0.000 2.372 31 V HA 0.278 4.398 4.120 -0.000 0.000 0.261 31 V C 0.314 176.511 176.094 0.172 0.000 1.055 31 V CA -0.027 62.350 62.300 0.128 0.000 0.930 31 V CB 0.540 32.393 31.823 0.050 0.000 1.031 31 V HN 0.742 nan 8.190 nan 0.000 0.479 32 T N 6.801 121.487 114.554 0.220 0.000 2.821 32 T HA 0.471 4.821 4.350 -0.000 0.000 0.307 32 T C -0.117 174.684 174.700 0.169 0.000 1.034 32 T CA -0.314 61.923 62.100 0.228 0.000 0.953 32 T CB 0.401 69.437 68.868 0.280 0.000 0.968 32 T HN 0.278 nan 8.240 nan 0.000 0.462 33 I N 4.959 125.579 120.570 0.083 0.000 2.301 33 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 33 I C 1.364 177.487 176.117 0.009 0.000 1.046 33 I CA -0.579 60.727 61.300 0.009 0.000 1.282 33 I CB -0.057 37.872 38.000 -0.118 0.000 1.409 33 I HN 0.593 nan 8.210 nan 0.000 0.484 34 T N 2.290 116.881 114.554 0.062 0.000 2.881 34 T HA 0.408 4.758 4.350 -0.000 0.000 0.278 34 T C 0.072 174.774 174.700 0.004 0.000 0.982 34 T CA -0.907 61.207 62.100 0.024 0.000 0.989 34 T CB 1.677 70.579 68.868 0.055 0.000 1.058 34 T HN 0.564 nan 8.240 nan 0.000 0.529 35 D N -0.045 120.354 120.400 -0.001 0.000 2.411 35 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 35 D C 1.245 177.558 176.300 0.022 0.000 1.201 35 D CA -0.903 53.102 54.000 0.008 0.000 0.996 35 D CB 0.614 41.424 40.800 0.017 0.000 1.101 35 D HN 0.622 nan 8.370 nan 0.000 0.504 36 R N -0.781 119.734 120.500 0.024 0.000 2.355 36 R HA -0.168 4.172 4.340 -0.000 0.000 0.219 36 R C 1.587 177.901 176.300 0.024 0.000 1.107 36 R CA 1.475 57.590 56.100 0.025 0.000 1.021 36 R CB -0.668 29.647 30.300 0.024 0.000 0.852 36 R HN 0.399 nan 8.270 nan 0.000 0.475 37 Q N -0.374 119.441 119.800 0.024 0.000 2.304 37 Q HA 0.225 4.565 4.340 -0.000 0.000 0.204 37 Q C 1.104 177.116 176.000 0.019 0.000 0.936 37 Q CA 1.788 57.603 55.803 0.020 0.000 0.878 37 Q CB 0.506 29.255 28.738 0.019 0.000 0.983 37 Q HN 0.452 nan 8.270 nan 0.000 0.516 38 G N 0.176 108.987 108.800 0.019 0.000 2.559 38 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.202 38 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.202 38 G C -0.319 174.577 174.900 -0.006 0.000 0.992 38 G CA -0.118 44.990 45.100 0.013 0.000 0.764 38 G HN 0.421 nan 8.290 nan 0.000 0.525 39 N N 0.941 119.639 118.700 -0.004 0.000 2.434 39 N HA 0.628 5.368 4.740 -0.000 0.000 0.266 39 N C 0.562 176.060 175.510 -0.021 0.000 1.223 39 N CA 0.132 53.174 53.050 -0.014 0.000 0.972 39 N CB 1.448 39.935 38.487 -0.001 0.000 1.207 39 N HN 0.516 nan 8.380 nan 0.000 0.525 40 A N 0.073 122.875 122.820 -0.031 0.000 2.466 40 A HA 0.241 4.561 4.320 -0.000 0.000 0.238 40 A C 0.685 178.228 177.584 -0.068 0.000 1.074 40 A CA -0.217 51.796 52.037 -0.040 0.000 0.774 40 A CB 0.024 18.998 19.000 -0.042 0.000 1.015 40 A HN 0.851 nan 8.150 nan 0.000 0.498 41 L N 0.484 121.615 121.223 -0.152 0.000 2.865 41 L HA 0.578 4.918 4.340 -0.000 0.000 0.167 41 L C 0.719 177.156 176.870 -0.723 0.000 1.135 41 L CA 0.716 55.294 54.840 -0.436 0.000 0.895 41 L CB 0.473 42.350 42.059 -0.303 0.000 1.643 41 L HN 0.924 nan 8.230 nan 0.000 0.518 42 G N -0.954 107.631 108.800 -0.358 0.000 2.677 42 G HA2 0.508 4.468 3.960 -0.000 0.000 0.291 42 G HA3 0.508 4.468 3.960 -0.000 0.000 0.291 42 G C -2.474 172.442 174.900 0.027 0.000 1.435 42 G CA -0.100 44.869 45.100 -0.218 0.000 0.826 42 G HN 0.295 nan 8.290 nan 0.000 0.491 43 W N -0.704 120.526 121.300 -0.116 0.000 3.066 43 W HA 0.835 5.495 4.660 -0.000 0.000 0.330 43 W C -0.840 175.658 176.519 -0.036 0.000 1.253 43 W CA -0.977 56.328 57.345 -0.067 0.000 1.187 43 W CB 0.923 30.350 29.460 -0.054 0.000 1.434 43 W HN 1.595 nan 8.180 nan 0.000 0.572 44 A N 0.601 123.432 122.820 0.019 0.000 2.506 44 A HA 0.803 5.123 4.320 -0.000 0.000 0.305 44 A C -1.490 176.199 177.584 0.175 0.000 1.166 44 A CA -0.252 51.770 52.037 -0.025 0.000 0.638 44 A CB 1.340 20.247 19.000 -0.155 0.000 1.336 44 A HN 0.907 nan 8.150 nan 0.000 0.493 45 T N -2.009 112.622 114.554 0.127 0.000 2.864 45 T HA 0.629 4.978 4.350 -0.000 0.000 0.299 45 T C 0.829 175.543 174.700 0.024 0.000 1.166 45 T CA 0.652 62.814 62.100 0.103 0.000 1.007 45 T CB 1.510 70.471 68.868 0.154 0.000 1.219 45 T HN 1.777 nan 8.240 nan 0.000 0.506 46 A N 1.757 124.545 122.820 -0.053 0.000 1.843 46 A HA 0.354 4.674 4.320 -0.000 0.000 0.213 46 A C 2.303 179.837 177.584 -0.083 0.000 1.239 46 A CA 1.707 53.613 52.037 -0.218 0.000 0.606 46 A CB -1.550 17.249 19.000 -0.335 0.000 0.903 46 A HN 1.051 nan 8.150 nan 0.000 0.455 47 G N -0.416 108.380 108.800 -0.007 0.000 2.513 47 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.219 47 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.219 47 G C 1.438 176.439 174.900 0.167 0.000 1.160 47 G CA 1.389 46.552 45.100 0.104 0.000 0.767 47 G HN 0.857 nan 8.290 nan 0.000 0.571 48 G N -0.440 108.445 108.800 0.143 0.000 2.744 48 G HA2 0.071 4.031 3.960 -0.000 0.000 0.211 48 G HA3 0.071 4.031 3.960 -0.000 0.000 0.211 48 G C 1.719 176.722 174.900 0.171 0.000 1.143 48 G CA 1.131 46.323 45.100 0.153 0.000 0.788 48 G HN 0.508 nan 8.290 nan 0.000 0.534 49 S N -0.419 115.411 115.700 0.217 0.000 2.558 49 S HA 0.362 4.832 4.470 -0.000 0.000 0.217 49 S C 1.518 176.270 174.600 0.254 0.000 0.975 49 S CA 1.112 59.447 58.200 0.226 0.000 0.912 49 S CB -0.065 63.285 63.200 0.249 0.000 0.776 49 S HN 1.066 nan 8.310 nan 0.000 0.526 50 G N 0.042 109.011 108.800 0.282 0.000 2.363 50 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.213 50 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.213 50 G C 0.039 174.915 174.900 -0.041 0.000 1.028 50 G CA -0.209 44.921 45.100 0.049 0.000 0.822 50 G HN 0.443 nan 8.290 nan 0.000 0.536 51 F N 0.139 120.109 119.950 0.033 0.000 2.915 51 F HA 0.416 4.943 4.527 -0.000 0.000 0.347 51 F C 1.296 177.116 175.800 0.034 0.000 1.104 51 F CA -0.625 57.395 58.000 0.035 0.000 1.126 51 F CB 0.736 39.761 39.000 0.043 0.000 1.145 51 F HN 0.112 nan 8.300 nan 0.000 0.541 52 R N 1.923 122.541 120.500 0.196 0.000 2.710 52 R HA 0.394 4.733 4.340 -0.000 0.000 0.301 52 R C 0.180 176.539 176.300 0.098 0.000 1.331 52 R CA 0.838 57.015 56.100 0.128 0.000 0.996 52 R CB -0.762 29.594 30.300 0.095 0.000 1.075 52 R HN 0.460 nan 8.270 nan 0.000 0.500 53 G N 0.149 109.010 108.800 0.102 0.000 2.364 53 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.286 53 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.286 53 G C -0.662 174.286 174.900 0.080 0.000 1.241 53 G CA -0.691 44.456 45.100 0.079 0.000 0.887 53 G HN 0.187 nan 8.290 nan 0.000 0.484 54 S N 0.617 116.358 115.700 0.070 0.000 2.954 54 S HA 0.064 4.534 4.470 -0.000 0.000 0.234 54 S C 1.582 176.229 174.600 0.079 0.000 0.978 54 S CA 0.962 59.202 58.200 0.066 0.000 1.045 54 S CB -0.426 62.807 63.200 0.055 0.000 0.807 54 S HN 0.581 nan 8.310 nan 0.000 0.508 55 R N 0.069 120.629 120.500 0.100 0.000 2.526 55 R HA 0.182 4.521 4.340 -0.000 0.000 0.346 55 R C 1.175 177.560 176.300 0.141 0.000 0.926 55 R CA -0.147 56.032 56.100 0.132 0.000 1.147 55 R CB -0.258 30.137 30.300 0.158 0.000 1.629 55 R HN 0.295 nan 8.270 nan 0.000 0.516 56 K N 0.571 121.024 120.400 0.089 0.000 2.361 56 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 56 K C 0.181 176.727 176.600 -0.089 0.000 1.032 56 K CA 0.179 56.465 56.287 -0.002 0.000 1.048 56 K CB 0.596 33.125 32.500 0.048 0.000 0.842 56 K HN -0.016 nan 8.250 nan 0.000 0.526 57 S N 1.741 117.420 115.700 -0.035 0.000 2.488 57 S HA 0.211 4.681 4.470 -0.000 0.000 0.310 57 S C -0.802 173.776 174.600 -0.036 0.000 1.093 57 S CA -0.429 57.740 58.200 -0.052 0.000 1.129 57 S CB 0.383 63.564 63.200 -0.031 0.000 0.989 57 S HN 0.445 nan 8.310 nan 0.000 0.479 58 T N 2.146 116.667 114.554 -0.056 0.000 2.923 58 T HA 0.540 4.890 4.350 -0.000 0.000 0.311 58 T C -2.530 172.081 174.700 -0.148 0.000 1.183 58 T CA -1.384 60.696 62.100 -0.033 0.000 1.020 58 T CB 1.807 70.775 68.868 0.168 0.000 1.165 58 T HN 0.204 nan 8.240 nan 0.000 0.482 59 P HA 0.015 nan 4.420 nan 0.000 0.222 59 P C 1.100 178.164 177.300 -0.394 0.000 1.147 59 P CA 0.793 63.629 63.100 -0.441 0.000 0.790 59 P CB -0.215 31.151 31.700 -0.556 0.000 0.780 60 F N 0.865 120.803 119.950 -0.021 0.000 2.187 60 F HA 0.089 4.616 4.527 -0.000 0.000 0.295 60 F C 2.744 178.517 175.800 -0.044 0.000 1.091 60 F CA 0.785 58.783 58.000 -0.004 0.000 1.308 60 F CB -1.628 37.395 39.000 0.038 0.000 1.030 60 F HN -0.105 nan 8.300 nan 0.000 0.487 61 A N 0.610 123.470 122.820 0.067 0.000 1.898 61 A HA -0.008 4.311 4.320 -0.000 0.000 0.216 61 A C 2.394 179.877 177.584 -0.169 0.000 1.181 61 A CA 1.638 53.546 52.037 -0.216 0.000 0.620 61 A CB -1.250 17.500 19.000 -0.416 0.000 0.819 61 A HN 0.317 nan 8.150 nan 0.000 0.442 62 A N 0.255 123.001 122.820 -0.123 0.000 1.969 62 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 62 A C 2.209 179.755 177.584 -0.064 0.000 1.169 62 A CA 1.732 53.709 52.037 -0.100 0.000 0.635 62 A CB -0.619 18.313 19.000 -0.112 0.000 0.810 62 A HN 0.803 nan 8.150 nan 0.000 0.445 63 Q N -0.612 119.160 119.800 -0.045 0.000 2.123 63 Q HA -0.056 4.283 4.340 -0.000 0.000 0.199 63 Q C 1.615 177.622 176.000 0.011 0.000 0.966 63 Q CA 1.801 57.597 55.803 -0.011 0.000 0.845 63 Q CB -0.488 28.252 28.738 0.002 0.000 0.907 63 Q HN 0.278 nan 8.270 nan 0.000 0.439 64 V N 1.522 121.445 119.914 0.016 0.000 2.548 64 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 64 V C 2.557 178.654 176.094 0.004 0.000 1.055 64 V CA 1.477 63.796 62.300 0.032 0.000 1.065 64 V CB -0.837 31.029 31.823 0.072 0.000 0.681 64 V HN 0.554 nan 8.190 nan 0.000 0.462 65 A N 0.392 123.191 122.820 -0.036 0.000 1.865 65 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 65 A C 2.463 180.043 177.584 -0.006 0.000 1.191 65 A CA 2.346 54.367 52.037 -0.026 0.000 0.623 65 A CB -0.928 18.049 19.000 -0.039 0.000 0.826 65 A HN 0.557 nan 8.150 nan 0.000 0.444 66 A N -0.659 122.159 122.820 -0.003 0.000 1.865 66 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 66 A C 2.000 179.597 177.584 0.022 0.000 1.191 66 A CA 1.923 53.964 52.037 0.006 0.000 0.623 66 A CB -0.706 18.299 19.000 0.009 0.000 0.826 66 A HN 0.638 nan 8.150 nan 0.000 0.444 67 E N -1.133 119.087 120.200 0.034 0.000 2.171 67 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 67 E C 2.154 178.776 176.600 0.036 0.000 0.997 67 E CA 1.237 57.667 56.400 0.051 0.000 0.810 67 E CB 0.037 29.767 29.700 0.050 0.000 0.738 67 E HN 0.359 nan 8.360 nan 0.000 0.467 68 R N -0.498 120.007 120.500 0.009 0.000 2.161 68 R HA 0.020 4.359 4.340 -0.000 0.000 0.213 68 R C 2.246 178.498 176.300 -0.082 0.000 1.055 68 R CA 0.596 56.682 56.100 -0.023 0.000 0.996 68 R CB -1.152 29.139 30.300 -0.015 0.000 0.901 68 R HN 0.273 nan 8.270 nan 0.000 0.456 69 C N 0.195 119.446 119.300 -0.082 0.000 2.432 69 C HA -0.017 4.443 4.460 -0.000 0.000 0.277 69 C C 2.624 177.536 174.990 -0.130 0.000 1.249 69 C CA 1.158 60.100 59.018 -0.126 0.000 1.725 69 C CB -1.033 26.664 27.740 -0.072 0.000 2.028 69 C HN 0.546 nan 8.230 nan 0.000 0.477 70 A N 0.604 123.391 122.820 -0.055 0.000 1.902 70 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 70 A C 1.833 179.492 177.584 0.125 0.000 1.181 70 A CA 2.150 54.213 52.037 0.043 0.000 0.623 70 A CB -0.774 18.404 19.000 0.297 0.000 0.818 70 A HN 0.690 nan 8.150 nan 0.000 0.443 71 D N 0.272 120.714 120.400 0.070 0.000 2.190 71 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 71 D C 2.008 178.331 176.300 0.039 0.000 0.992 71 D CA 1.642 55.676 54.000 0.057 0.000 0.854 71 D CB -0.290 40.519 40.800 0.014 0.000 0.936 71 D HN 0.507 nan 8.370 nan 0.000 0.462 72 A N 0.389 123.201 122.820 -0.012 0.000 1.887 72 A HA 0.019 4.339 4.320 -0.000 0.000 0.210 72 A C 2.488 180.146 177.584 0.125 0.000 1.221 72 A CA 0.368 52.411 52.037 0.010 0.000 0.635 72 A CB -0.615 18.319 19.000 -0.111 0.000 0.881 72 A HN 0.082 nan 8.150 nan 0.000 0.456 73 V N 0.838 120.749 119.914 -0.005 0.000 2.370 73 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 73 V C 2.564 178.739 176.094 0.134 0.000 1.068 73 V CA 2.623 64.876 62.300 -0.077 0.000 1.061 73 V CB -0.720 30.816 31.823 -0.479 0.000 0.656 73 V HN 0.647 nan 8.190 nan 0.000 0.455 74 K N 0.648 121.195 120.400 0.245 0.000 2.077 74 K HA -0.293 4.026 4.320 -0.000 0.000 0.213 74 K C 2.060 178.807 176.600 0.245 0.000 1.051 74 K CA 2.322 58.847 56.287 0.396 0.000 0.929 74 K CB -0.441 32.255 32.500 0.328 0.000 0.715 74 K HN 0.574 nan 8.250 nan 0.000 0.451 75 E N -1.392 118.905 120.200 0.162 0.000 2.331 75 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 75 E C 0.776 177.314 176.600 -0.102 0.000 1.008 75 E CA 1.029 57.418 56.400 -0.019 0.000 0.843 75 E CB -0.037 29.572 29.700 -0.152 0.000 0.761 75 E HN 0.494 nan 8.360 nan 0.000 0.507 76 Y N -0.710 119.613 120.300 0.039 0.000 2.466 76 Y HA 0.291 4.841 4.550 -0.000 0.000 0.272 76 Y C 1.022 176.951 175.900 0.049 0.000 1.169 76 Y CA 0.298 58.418 58.100 0.034 0.000 1.285 76 Y CB 0.683 39.154 38.460 0.018 0.000 1.078 76 Y HN 0.042 nan 8.280 nan 0.000 0.523 77 G N 1.953 110.868 108.800 0.192 0.000 2.531 77 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.283 77 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.283 77 G C -0.735 174.262 174.900 0.161 0.000 1.068 77 G CA -0.062 45.124 45.100 0.144 0.000 1.273 77 G HN 0.239 nan 8.290 nan 0.000 0.532 78 I N 0.547 121.248 120.570 0.219 0.000 2.627 78 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 78 I C 0.302 176.627 176.117 0.347 0.000 1.202 78 I CA -0.943 60.494 61.300 0.229 0.000 1.050 78 I CB 1.464 39.569 38.000 0.175 0.000 1.264 78 I HN 0.360 nan 8.210 nan 0.000 0.429 79 K N 5.622 126.158 120.400 0.225 0.000 2.424 79 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 79 K C 0.185 176.863 176.600 0.130 0.000 1.190 79 K CA 0.047 56.411 56.287 0.129 0.000 0.935 79 K CB 0.755 33.286 32.500 0.052 0.000 1.087 79 K HN 0.723 nan 8.250 nan 0.000 0.524 80 N N 1.109 119.897 118.700 0.146 0.000 2.525 80 N HA 0.505 5.245 4.740 -0.000 0.000 0.270 80 N C -1.191 174.377 175.510 0.097 0.000 1.321 80 N CA -0.754 52.361 53.050 0.109 0.000 0.797 80 N CB 2.249 40.770 38.487 0.057 0.000 1.529 80 N HN -0.080 nan 8.380 nan 0.000 0.491 81 L N -3.294 117.967 121.223 0.064 0.000 2.720 81 L HA 0.615 4.955 4.340 -0.000 0.000 0.261 81 L C -0.597 176.274 176.870 0.002 0.000 1.046 81 L CA -1.024 53.834 54.840 0.030 0.000 0.886 81 L CB 1.174 43.247 42.059 0.024 0.000 1.493 81 L HN 0.731 nan 8.230 nan 0.000 0.407 82 E N 0.181 120.367 120.200 -0.024 0.000 2.232 82 E HA 0.703 5.053 4.350 -0.000 0.000 0.265 82 E C -1.210 175.337 176.600 -0.088 0.000 1.001 82 E CA -1.046 55.324 56.400 -0.049 0.000 0.870 82 E CB 2.284 31.953 29.700 -0.051 0.000 1.175 82 E HN 0.409 nan 8.360 nan 0.000 0.407 83 V N 2.471 122.326 119.914 -0.099 0.000 2.383 83 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 83 V C -0.016 175.965 176.094 -0.188 0.000 1.036 83 V CA -0.337 61.881 62.300 -0.137 0.000 0.889 83 V CB 0.829 32.596 31.823 -0.094 0.000 0.985 83 V HN 0.671 nan 8.190 nan 0.000 0.459 84 M N 5.516 124.929 119.600 -0.313 0.000 2.072 84 M HA 0.431 4.911 4.480 -0.000 0.000 0.331 84 M C -0.946 175.207 176.300 -0.245 0.000 1.004 84 M CA -0.578 54.519 55.300 -0.337 0.000 0.952 84 M CB 1.716 33.943 32.600 -0.622 0.000 1.511 84 M HN 0.376 nan 8.290 nan 0.000 0.422 85 V N 4.441 124.269 119.914 -0.142 0.000 2.348 85 V HA 0.313 4.433 4.120 -0.000 0.000 0.270 85 V C 0.375 176.429 176.094 -0.066 0.000 1.037 85 V CA -0.323 61.913 62.300 -0.107 0.000 0.872 85 V CB 0.578 32.352 31.823 -0.082 0.000 1.002 85 V HN 0.856 nan 8.190 nan 0.000 0.464 86 K N 2.841 123.207 120.400 -0.058 0.000 2.609 86 K HA 0.461 4.781 4.320 -0.000 0.000 0.195 86 K C 0.516 177.114 176.600 -0.004 0.000 1.144 86 K CA 0.161 56.438 56.287 -0.016 0.000 1.084 86 K CB 1.599 34.115 32.500 0.027 0.000 0.877 86 K HN 0.862 nan 8.250 nan 0.000 0.540 87 G N 2.955 111.745 108.800 -0.017 0.000 3.559 87 G HA2 0.034 3.994 3.960 -0.000 0.000 0.239 87 G HA3 0.034 3.994 3.960 -0.000 0.000 0.239 87 G C -2.912 171.995 174.900 0.011 0.000 3.928 87 G CA -0.661 44.462 45.100 0.038 0.000 0.458 87 G HN -0.138 nan 8.290 nan 0.000 0.270 88 P HA 0.752 nan 4.420 nan 0.000 0.339 88 P C 0.868 177.968 177.300 -0.334 0.000 1.376 88 P CA 0.826 63.853 63.100 -0.121 0.000 0.797 88 P CB 0.846 32.486 31.700 -0.100 0.000 1.872 89 G N -2.500 105.933 108.800 -0.613 0.000 2.347 89 G HA2 0.099 4.059 3.960 -0.000 0.000 0.341 89 G HA3 0.099 4.059 3.960 -0.000 0.000 0.341 89 G C -3.273 171.259 174.900 -0.615 0.000 1.287 89 G CA -0.913 43.420 45.100 -1.278 0.000 0.984 89 G HN 0.343 nan 8.290 nan 0.000 0.526 90 P HA 0.399 nan 4.420 nan 0.000 0.261 90 P C 0.385 177.555 177.300 -0.217 0.000 1.183 90 P CA 1.062 64.006 63.100 -0.259 0.000 0.761 90 P CB 0.792 32.386 31.700 -0.178 0.000 0.785 91 G N 2.559 111.254 108.800 -0.174 0.000 2.470 91 G HA2 0.309 4.268 3.960 -0.000 0.000 0.320 91 G HA3 0.309 4.268 3.960 -0.000 0.000 0.320 91 G C 0.635 175.455 174.900 -0.134 0.000 1.245 91 G CA -0.480 44.528 45.100 -0.154 0.000 0.935 91 G HN 0.213 nan 8.290 nan 0.000 0.476 92 R N 1.048 121.474 120.500 -0.122 0.000 2.096 92 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 92 R C 1.752 178.003 176.300 -0.081 0.000 1.127 92 R CA 1.672 57.710 56.100 -0.102 0.000 0.968 92 R CB 0.128 30.378 30.300 -0.084 0.000 0.861 92 R HN 0.555 nan 8.270 nan 0.000 0.440 93 E N -1.327 118.829 120.200 -0.073 0.000 2.389 93 E HA 0.051 4.401 4.350 -0.000 0.000 0.199 93 E C 1.645 178.210 176.600 -0.058 0.000 0.978 93 E CA 0.756 57.120 56.400 -0.059 0.000 0.912 93 E CB 0.311 29.982 29.700 -0.047 0.000 0.907 93 E HN 0.357 nan 8.360 nan 0.000 0.494 94 S N 0.291 115.949 115.700 -0.071 0.000 2.365 94 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 94 S C 2.155 176.724 174.600 -0.052 0.000 1.039 94 S CA 1.985 60.143 58.200 -0.069 0.000 1.033 94 S CB -1.243 61.900 63.200 -0.096 0.000 0.887 94 S HN 0.363 nan 8.310 nan 0.000 0.447 95 T N 0.323 114.845 114.554 -0.054 0.000 3.035 95 T HA 0.199 4.549 4.350 -0.000 0.000 0.268 95 T C 1.778 176.463 174.700 -0.025 0.000 1.109 95 T CA 0.942 63.020 62.100 -0.038 0.000 1.119 95 T CB -0.702 68.140 68.868 -0.042 0.000 0.900 95 T HN 0.502 nan 8.240 nan 0.000 0.503 96 I N 1.028 121.579 120.570 -0.031 0.000 2.206 96 I HA -0.054 4.116 4.170 -0.000 0.000 0.239 96 I C 3.066 179.181 176.117 -0.004 0.000 1.078 96 I CA 0.916 62.203 61.300 -0.021 0.000 1.367 96 I CB -0.331 37.650 38.000 -0.032 0.000 1.078 96 I HN 0.081 nan 8.210 nan 0.000 0.413 97 R N 1.131 121.624 120.500 -0.010 0.000 2.103 97 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 97 R C 2.368 178.674 176.300 0.011 0.000 1.142 97 R CA 1.747 57.845 56.100 -0.003 0.000 0.960 97 R CB -0.618 29.674 30.300 -0.013 0.000 0.858 97 R HN 0.418 nan 8.270 nan 0.000 0.439 98 A N 1.008 123.835 122.820 0.013 0.000 1.929 98 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 98 A C 2.194 179.815 177.584 0.062 0.000 1.176 98 A CA 0.800 52.854 52.037 0.028 0.000 0.628 98 A CB -0.326 18.683 19.000 0.014 0.000 0.816 98 A HN 0.155 nan 8.150 nan 0.000 0.444 99 L N -0.785 120.482 121.223 0.073 0.000 2.056 99 L HA -0.187 4.152 4.340 -0.000 0.000 0.207 99 L C 2.425 179.398 176.870 0.172 0.000 1.078 99 L CA 1.694 56.624 54.840 0.151 0.000 0.749 99 L CB -0.483 41.640 42.059 0.107 0.000 0.901 99 L HN 0.492 nan 8.230 nan 0.000 0.433 100 N N -0.482 118.271 118.700 0.088 0.000 2.188 100 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 100 N C 1.840 177.359 175.510 0.014 0.000 1.018 100 N CA 1.070 54.149 53.050 0.048 0.000 0.858 100 N CB 0.010 38.511 38.487 0.024 0.000 0.989 100 N HN 0.298 nan 8.380 nan 0.000 0.426 101 A N 0.843 123.675 122.820 0.021 0.000 1.859 101 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 101 A C 1.999 179.582 177.584 -0.000 0.000 1.198 101 A CA 1.835 53.878 52.037 0.010 0.000 0.629 101 A CB -1.300 17.712 19.000 0.020 0.000 0.830 101 A HN 0.365 nan 8.150 nan 0.000 0.446 102 A N -1.534 121.309 122.820 0.037 0.000 2.215 102 A HA 0.385 4.705 4.320 -0.000 0.000 0.208 102 A C 1.789 179.305 177.584 -0.113 0.000 1.296 102 A CA 1.245 53.310 52.037 0.047 0.000 0.918 102 A CB -1.554 17.550 19.000 0.172 0.000 0.806 102 A HN 2.128 nan 8.150 nan 0.000 0.490 103 G N -1.833 106.858 108.800 -0.183 0.000 2.205 103 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.261 103 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.261 103 G C 0.045 174.658 174.900 -0.478 0.000 0.980 103 G CA 0.185 45.075 45.100 -0.350 0.000 0.632 103 G HN 0.502 nan 8.290 nan 0.000 0.533 104 F N 2.066 122.016 119.950 0.001 0.000 2.464 104 F HA 0.589 5.116 4.527 -0.000 0.000 0.353 104 F C 1.176 176.973 175.800 -0.005 0.000 1.191 104 F CA -0.806 57.194 58.000 0.000 0.000 1.147 104 F CB 0.547 39.548 39.000 0.001 0.000 1.294 104 F HN -0.133 nan 8.300 nan 0.000 0.583 105 R N 3.115 123.665 120.500 0.083 0.000 2.473 105 R HA 0.095 4.435 4.340 -0.000 0.000 0.315 105 R C -0.159 176.172 176.300 0.052 0.000 0.972 105 R CA -0.245 55.882 56.100 0.044 0.000 1.047 105 R CB -0.393 29.918 30.300 0.019 0.000 0.932 105 R HN 0.665 nan 8.270 nan 0.000 0.411 106 I N 0.363 120.954 120.570 0.034 0.000 2.293 106 I HA 0.151 4.321 4.170 -0.000 0.000 0.299 106 I C 1.131 177.252 176.117 0.006 0.000 1.153 106 I CA 0.105 61.416 61.300 0.018 0.000 1.302 106 I CB 0.843 38.848 38.000 0.007 0.000 1.460 106 I HN 0.617 nan 8.210 nan 0.000 0.552 107 T N 1.349 115.906 114.554 0.006 0.000 3.081 107 T HA 0.171 4.520 4.350 -0.000 0.000 0.255 107 T C 0.581 175.277 174.700 -0.007 0.000 1.113 107 T CA 0.248 62.348 62.100 0.001 0.000 1.082 107 T CB -0.378 68.493 68.868 0.005 0.000 0.939 107 T HN 0.651 nan 8.240 nan 0.000 0.506 108 N N -0.674 118.017 118.700 -0.014 0.000 2.504 108 N HA 0.501 5.241 4.740 -0.000 0.000 0.268 108 N C -2.355 173.134 175.510 -0.034 0.000 1.184 108 N CA -0.805 52.232 53.050 -0.022 0.000 0.875 108 N CB 1.497 39.971 38.487 -0.022 0.000 1.630 108 N HN 0.051 nan 8.380 nan 0.000 0.486 109 I N 1.441 121.989 120.570 -0.037 0.000 2.354 109 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 109 I C -0.029 176.059 176.117 -0.049 0.000 1.007 109 I CA -0.264 61.006 61.300 -0.049 0.000 1.167 109 I CB 1.627 39.600 38.000 -0.044 0.000 1.320 109 I HN 0.432 nan 8.210 nan 0.000 0.458 110 T N 4.443 118.959 114.554 -0.063 0.000 3.162 110 T HA 0.099 4.449 4.350 -0.000 0.000 0.316 110 T C 0.498 175.160 174.700 -0.063 0.000 1.182 110 T CA -0.156 61.909 62.100 -0.059 0.000 1.015 110 T CB -0.283 68.546 68.868 -0.066 0.000 1.089 110 T HN 0.380 nan 8.240 nan 0.000 0.646 111 D N 2.885 123.256 120.400 -0.048 0.000 2.856 111 D HA 0.004 4.644 4.640 -0.000 0.000 0.242 111 D C 1.910 178.188 176.300 -0.037 0.000 1.226 111 D CA -0.200 53.774 54.000 -0.044 0.000 0.855 111 D CB -0.003 40.776 40.800 -0.036 0.000 1.065 111 D HN 0.474 nan 8.370 nan 0.000 0.462 112 V N -1.657 118.235 119.914 -0.037 0.000 3.284 112 V HA -0.100 4.020 4.120 -0.000 0.000 0.273 112 V C 1.213 177.283 176.094 -0.040 0.000 1.178 112 V CA 0.436 62.715 62.300 -0.033 0.000 1.177 112 V CB -1.703 30.105 31.823 -0.025 0.000 0.793 112 V HN 0.099 nan 8.190 nan 0.000 0.536 113 T N 3.585 118.115 114.554 -0.040 0.000 2.738 113 T HA 0.181 4.531 4.350 -0.000 0.000 0.277 113 T C -2.087 172.580 174.700 -0.056 0.000 0.981 113 T CA -0.540 61.538 62.100 -0.037 0.000 1.211 113 T CB 0.086 68.939 68.868 -0.026 0.000 0.932 113 T HN 0.559 nan 8.240 nan 0.000 0.522 114 P HA 0.149 nan 4.420 nan 0.000 0.271 114 P C 0.821 178.072 177.300 -0.081 0.000 1.233 114 P CA -0.420 62.619 63.100 -0.101 0.000 0.764 114 P CB 0.393 32.051 31.700 -0.070 0.000 0.825 115 I N 4.368 124.854 120.570 -0.140 0.000 2.091 115 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 115 I C -0.572 175.548 176.117 0.006 0.000 1.046 115 I CA 2.036 63.310 61.300 -0.043 0.000 1.306 115 I CB -2.134 35.876 38.000 0.016 0.000 1.018 115 I HN 0.467 nan 8.210 nan 0.000 0.404 116 P HA 0.176 nan 4.420 nan 0.000 0.282 116 P C -0.630 176.728 177.300 0.097 0.000 1.259 116 P CA -0.230 62.865 63.100 -0.008 0.000 0.826 116 P CB 0.536 32.237 31.700 0.002 0.000 1.064 117 H N -0.049 119.022 119.070 0.001 0.000 2.603 117 H HA 0.032 4.588 4.556 -0.000 0.000 0.370 117 H C 1.487 176.813 175.328 -0.004 0.000 1.225 117 H CA -0.368 55.680 56.048 -0.001 0.000 1.410 117 H CB 0.727 30.490 29.762 0.000 0.000 1.495 117 H HN 0.516 nan 8.280 nan 0.000 0.602 118 N N 1.240 119.978 118.700 0.064 0.000 2.049 118 N HA -0.205 4.535 4.740 -0.000 0.000 0.198 118 N C 2.085 177.607 175.510 0.020 0.000 1.030 118 N CA 2.028 55.088 53.050 0.016 0.000 0.870 118 N CB -0.510 37.960 38.487 -0.028 0.000 1.045 118 N HN 0.698 nan 8.380 nan 0.000 0.434 119 G N -0.668 108.146 108.800 0.023 0.000 2.484 119 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 119 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 119 G C 1.793 176.703 174.900 0.016 0.000 1.130 119 G CA 0.992 46.100 45.100 0.014 0.000 0.784 119 G HN 0.670 nan 8.290 nan 0.000 0.543 120 C N 0.768 120.083 119.300 0.025 0.000 2.522 120 C HA 0.301 4.761 4.460 -0.000 0.000 0.271 120 C C 1.514 176.510 174.990 0.011 0.000 1.425 120 C CA -0.409 58.619 59.018 0.017 0.000 1.751 120 C CB -1.222 26.531 27.740 0.021 0.000 1.775 120 C HN 0.678 nan 8.230 nan 0.000 0.557 121 R N 0.363 120.870 120.500 0.011 0.000 2.590 121 R HA -0.155 4.184 4.340 -0.000 0.000 0.245 121 R C -2.046 174.252 176.300 -0.003 0.000 0.853 121 R CA 0.637 56.739 56.100 0.003 0.000 0.659 121 R CB -2.283 28.016 30.300 -0.001 0.000 1.580 121 R HN 0.560 nan 8.270 nan 0.000 0.531 122 P HA 0.113 nan 4.420 nan 0.000 0.271 122 P C -1.949 175.337 177.300 -0.022 0.000 1.238 122 P CA -1.058 62.033 63.100 -0.014 0.000 0.794 122 P CB -0.175 31.514 31.700 -0.020 0.000 0.959 123 P HA -0.069 nan 4.420 nan 0.000 0.259 123 P C 0.849 178.130 177.300 -0.031 0.000 1.155 123 P CA 0.684 63.768 63.100 -0.026 0.000 0.759 123 P CB 0.146 31.830 31.700 -0.028 0.000 0.753 124 K N 2.758 123.143 120.400 -0.025 0.000 2.167 124 K HA -0.058 4.261 4.320 -0.000 0.000 0.203 124 K C 0.595 177.179 176.600 -0.027 0.000 1.052 124 K CA 0.517 56.789 56.287 -0.025 0.000 0.956 124 K CB -0.081 32.408 32.500 -0.018 0.000 0.735 124 K HN 0.434 nan 8.250 nan 0.000 0.451 125 K N 0.146 120.532 120.400 -0.023 0.000 1.682 125 K HA -0.230 4.090 4.320 -0.000 0.000 0.585 125 K C -0.411 176.179 176.600 -0.016 0.000 1.828 125 K CA 0.780 57.055 56.287 -0.021 0.000 0.967 125 K CB -0.577 31.906 32.500 -0.028 0.000 1.624 125 K HN 0.159 nan 8.250 nan 0.000 0.656 126 R N 1.496 121.988 120.500 -0.013 0.000 2.697 126 R HA -0.073 4.267 4.340 -0.000 0.000 0.265 126 R C 1.524 177.817 176.300 -0.013 0.000 1.009 126 R CA 0.579 56.672 56.100 -0.010 0.000 1.099 126 R CB 0.103 30.399 30.300 -0.007 0.000 0.965 126 R HN 0.371 nan 8.270 nan 0.000 0.428 127 R N 1.171 121.665 120.500 -0.011 0.000 2.154 127 R HA -0.174 4.166 4.340 -0.000 0.000 0.248 127 R C 0.909 177.201 176.300 -0.013 0.000 1.155 127 R CA 1.168 57.261 56.100 -0.012 0.000 0.979 127 R CB -0.624 29.671 30.300 -0.008 0.000 0.869 127 R HN 0.406 nan 8.270 nan 0.000 0.452 128 V N 0.000 119.907 119.914 -0.011 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 128 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556