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 3oaq_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 0.000 176.114 176.300 -0.310 0.000 0.893 12 R CA 0.000 55.951 56.100 -0.248 0.000 0.921 12 R CB 0.000 30.125 30.300 -0.291 0.000 0.687 13 K N 0.092 120.359 120.400 -0.222 0.000 8.933 13 K HA -0.370 3.950 4.320 -0.000 0.000 0.433 13 K C -0.162 176.405 176.600 -0.054 0.000 0.526 13 K CA 2.609 58.820 56.287 -0.127 0.000 1.517 13 K CB -1.339 31.090 32.500 -0.117 0.000 0.800 13 K HN 1.032 nan 8.250 nan 0.000 1.082 14 Q N -1.994 117.796 119.800 -0.017 0.000 3.231 14 Q HA -0.089 4.250 4.340 -0.000 0.000 0.028 14 Q C -0.307 175.757 176.000 0.107 0.000 1.708 14 Q CA 1.257 57.101 55.803 0.068 0.000 0.242 14 Q CB -0.679 28.073 28.738 0.024 0.000 0.586 14 Q HN 0.604 nan 8.270 nan 0.000 0.322 15 V N 1.677 121.665 119.914 0.124 0.000 3.195 15 V HA 0.238 4.358 4.120 -0.000 0.000 0.256 15 V C 0.985 177.131 176.094 0.086 0.000 1.735 15 V CA 1.897 64.260 62.300 0.104 0.000 1.017 15 V CB 0.118 32.017 31.823 0.126 0.000 0.897 15 V HN 2.004 nan 8.190 nan 0.000 0.387 16 S N 1.353 117.112 115.700 0.099 0.000 1.552 16 S HA -0.264 4.206 4.470 -0.000 0.000 0.237 16 S C -0.073 174.585 174.600 0.097 0.000 0.756 16 S CA 1.870 60.123 58.200 0.089 0.000 1.349 16 S CB -2.138 61.098 63.200 0.061 0.000 1.675 16 S HN 1.331 nan 8.310 nan 0.000 0.517 17 D N 2.611 123.054 120.400 0.071 0.000 2.248 17 D HA 0.806 5.446 4.640 -0.000 0.000 0.246 17 D C 0.352 176.669 176.300 0.028 0.000 1.027 17 D CA 0.105 54.136 54.000 0.052 0.000 0.853 17 D CB 1.267 42.087 40.800 0.035 0.000 1.243 17 D HN 0.856 nan 8.370 nan 0.000 0.462 18 G N -0.486 108.309 108.800 -0.009 0.000 2.947 18 G HA2 0.603 4.563 3.960 -0.000 0.000 0.293 18 G HA3 0.603 4.563 3.960 -0.000 0.000 0.293 18 G C -1.587 173.256 174.900 -0.096 0.000 1.243 18 G CA -0.791 44.284 45.100 -0.042 0.000 0.802 18 G HN 0.470 nan 8.290 nan 0.000 0.560 19 V N 0.124 119.963 119.914 -0.125 0.000 2.709 19 V HA 0.700 4.820 4.120 -0.000 0.000 0.308 19 V C -0.168 175.773 176.094 -0.255 0.000 1.062 19 V CA -0.536 61.639 62.300 -0.208 0.000 0.901 19 V CB 1.678 33.364 31.823 -0.228 0.000 1.003 19 V HN 1.296 nan 8.190 nan 0.000 0.425 20 A N 3.626 126.263 122.820 -0.306 0.000 2.412 20 A HA 0.564 4.884 4.320 -0.000 0.000 0.334 20 A C -0.230 177.204 177.584 -0.250 0.000 1.419 20 A CA -0.432 51.459 52.037 -0.243 0.000 0.930 20 A CB -0.228 18.634 19.000 -0.230 0.000 1.149 20 A HN 0.857 nan 8.150 nan 0.000 0.515 21 H N 2.907 121.950 119.070 -0.045 0.000 2.668 21 H HA 0.361 4.917 4.556 -0.000 0.000 0.303 21 H C -0.081 175.243 175.328 -0.007 0.000 1.074 21 H CA 0.288 56.323 56.048 -0.023 0.000 1.406 21 H CB 1.137 30.893 29.762 -0.011 0.000 1.442 21 H HN 0.751 nan 8.280 nan 0.000 0.482 22 I N 0.488 121.114 120.570 0.093 0.000 2.433 22 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 22 I C -0.445 175.717 176.117 0.075 0.000 1.001 22 I CA -0.904 60.435 61.300 0.065 0.000 1.119 22 I CB 1.866 39.869 38.000 0.005 0.000 1.289 22 I HN 0.430 nan 8.210 nan 0.000 0.438 23 H N 5.616 124.684 119.070 -0.003 0.000 2.628 23 H HA 0.662 5.218 4.556 -0.000 0.000 0.250 23 H C -0.397 174.910 175.328 -0.035 0.000 1.442 23 H CA -0.430 55.604 56.048 -0.022 0.000 1.282 23 H CB 0.841 30.582 29.762 -0.035 0.000 1.487 23 H HN 0.863 nan 8.280 nan 0.000 0.544 24 A N 3.997 126.736 122.820 -0.135 0.000 2.527 24 A HA 0.356 4.676 4.320 -0.000 0.000 0.313 24 A C 0.560 178.023 177.584 -0.201 0.000 1.410 24 A CA -0.081 51.882 52.037 -0.124 0.000 1.060 24 A CB -0.408 18.507 19.000 -0.142 0.000 1.137 24 A HN 0.749 nan 8.150 nan 0.000 0.542 25 S N 1.670 117.326 115.700 -0.072 0.000 2.566 25 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 25 S C 0.595 175.124 174.600 -0.118 0.000 1.150 25 S CA -0.144 58.029 58.200 -0.044 0.000 1.032 25 S CB 0.043 63.334 63.200 0.151 0.000 1.157 25 S HN 0.408 nan 8.310 nan 0.000 0.507 26 F N 0.920 120.877 119.950 0.011 0.000 2.473 26 F HA 0.266 4.793 4.527 -0.000 0.000 0.294 26 F C 1.859 177.665 175.800 0.010 0.000 1.103 26 F CA 0.459 58.462 58.000 0.005 0.000 1.442 26 F CB -0.275 38.727 39.000 0.003 0.000 1.097 26 F HN 0.467 nan 8.300 nan 0.000 0.547 27 N N -1.214 117.602 118.700 0.192 0.000 2.282 27 N HA 0.046 4.786 4.740 -0.000 0.000 0.185 27 N C -0.084 175.474 175.510 0.080 0.000 1.099 27 N CA 0.129 53.252 53.050 0.121 0.000 0.878 27 N CB 0.308 38.857 38.487 0.103 0.000 0.993 27 N HN 0.015 nan 8.380 nan 0.000 0.481 28 N N -1.295 117.449 118.700 0.073 0.000 3.227 28 N HA 0.274 5.014 4.740 -0.000 0.000 0.241 28 N C -2.032 173.510 175.510 0.054 0.000 1.480 28 N CA -0.247 52.839 53.050 0.059 0.000 0.886 28 N CB 1.243 39.770 38.487 0.067 0.000 1.406 28 N HN -0.187 nan 8.380 nan 0.000 0.514 29 T N 1.015 115.601 114.554 0.054 0.000 3.066 29 T HA 0.469 4.819 4.350 -0.000 0.000 0.318 29 T C -0.337 174.407 174.700 0.074 0.000 0.979 29 T CA -0.448 61.683 62.100 0.052 0.000 1.025 29 T CB 0.196 69.072 68.868 0.012 0.000 1.002 29 T HN 0.506 nan 8.240 nan 0.000 0.453 30 I N 1.441 122.064 120.570 0.089 0.000 2.437 30 I HA 0.875 5.045 4.170 -0.000 0.000 0.298 30 I C -1.046 175.128 176.117 0.095 0.000 0.984 30 I CA -0.703 60.644 61.300 0.077 0.000 1.214 30 I CB 1.326 39.316 38.000 -0.016 0.000 1.365 30 I HN 0.334 nan 8.210 nan 0.000 0.469 31 V N 4.989 124.979 119.914 0.126 0.000 2.531 31 V HA 0.530 4.650 4.120 -0.000 0.000 0.301 31 V C -0.055 176.142 176.094 0.173 0.000 1.034 31 V CA -0.334 62.038 62.300 0.119 0.000 0.865 31 V CB 1.479 33.353 31.823 0.085 0.000 0.995 31 V HN 0.908 nan 8.190 nan 0.000 0.424 32 T N 5.828 120.474 114.554 0.153 0.000 2.841 32 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 32 T C -0.567 174.210 174.700 0.128 0.000 1.000 32 T CA -0.357 61.850 62.100 0.180 0.000 0.977 32 T CB 1.336 70.281 68.868 0.128 0.000 0.979 32 T HN 0.309 nan 8.240 nan 0.000 0.446 33 I N 3.132 123.747 120.570 0.075 0.000 2.312 33 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 33 I C 0.602 176.714 176.117 -0.007 0.000 1.008 33 I CA -0.251 61.041 61.300 -0.012 0.000 1.226 33 I CB 0.975 38.927 38.000 -0.080 0.000 1.371 33 I HN 0.574 nan 8.210 nan 0.000 0.468 34 T N 4.533 119.103 114.554 0.027 0.000 2.916 34 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 34 T C -0.528 174.182 174.700 0.015 0.000 1.055 34 T CA -0.665 61.462 62.100 0.046 0.000 1.009 34 T CB 1.427 70.385 68.868 0.150 0.000 1.118 34 T HN 0.638 nan 8.240 nan 0.000 0.497 35 D N 1.486 121.901 120.400 0.025 0.000 2.371 35 D HA 0.265 4.905 4.640 -0.000 0.000 0.242 35 D C 1.370 177.689 176.300 0.032 0.000 1.218 35 D CA -0.545 53.472 54.000 0.028 0.000 0.945 35 D CB 0.752 41.581 40.800 0.048 0.000 1.137 35 D HN 0.493 nan 8.370 nan 0.000 0.464 36 R N -0.586 119.928 120.500 0.023 0.000 2.113 36 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 36 R C 2.103 178.423 176.300 0.034 0.000 1.142 36 R CA 1.624 57.736 56.100 0.019 0.000 0.953 36 R CB -0.348 29.962 30.300 0.016 0.000 0.860 36 R HN 0.534 nan 8.270 nan 0.000 0.438 37 Q N -0.303 119.518 119.800 0.036 0.000 2.364 37 Q HA 0.019 4.359 4.340 -0.000 0.000 0.209 37 Q C 0.674 176.700 176.000 0.044 0.000 0.977 37 Q CA 1.091 56.915 55.803 0.036 0.000 0.885 37 Q CB -0.015 28.742 28.738 0.032 0.000 0.941 37 Q HN 0.529 nan 8.270 nan 0.000 0.464 38 G N 1.916 110.751 108.800 0.058 0.000 3.115 38 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.291 38 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.291 38 G C -0.026 174.896 174.900 0.038 0.000 1.012 38 G CA 0.110 45.250 45.100 0.068 0.000 0.929 38 G HN 0.270 nan 8.290 nan 0.000 0.413 39 N N 0.345 119.069 118.700 0.041 0.000 1.952 39 N HA 0.439 5.179 4.740 -0.000 0.000 0.231 39 N C 0.629 176.162 175.510 0.037 0.000 1.378 39 N CA 1.077 54.148 53.050 0.035 0.000 0.828 39 N CB 0.916 39.431 38.487 0.047 0.000 1.097 39 N HN 2.250 nan 8.380 nan 0.000 0.476 40 A N 0.903 123.746 122.820 0.038 0.000 2.420 40 A HA -0.110 4.210 4.320 -0.000 0.000 0.680 40 A C 0.319 177.911 177.584 0.013 0.000 0.159 40 A CA 0.106 52.168 52.037 0.043 0.000 0.078 40 A CB -1.564 17.470 19.000 0.057 0.000 3.939 40 A HN 0.174 nan 8.150 nan 0.000 0.543 41 L N 1.354 122.530 121.223 -0.078 0.000 2.500 41 L HA 0.552 4.892 4.340 -0.000 0.000 0.219 41 L C 1.297 177.988 176.870 -0.297 0.000 1.057 41 L CA 0.640 55.286 54.840 -0.323 0.000 0.854 41 L CB 0.593 42.295 42.059 -0.595 0.000 1.078 41 L HN 1.474 nan 8.230 nan 0.000 0.480 42 G N -0.603 108.126 108.800 -0.118 0.000 2.616 42 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 42 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 42 G C -2.400 172.541 174.900 0.069 0.000 1.489 42 G CA -0.502 44.549 45.100 -0.083 0.000 0.836 42 G HN 0.084 nan 8.290 nan 0.000 0.527 43 W N -0.192 121.090 121.300 -0.031 0.000 3.118 43 W HA 0.835 5.495 4.660 0.000 0.000 0.328 43 W C -1.009 175.506 176.519 -0.007 0.000 1.239 43 W CA -1.170 56.165 57.345 -0.018 0.000 1.176 43 W CB 1.523 30.974 29.460 -0.016 0.000 1.433 43 W HN 1.590 nan 8.180 nan 0.000 0.562 44 A N 1.793 124.907 122.820 0.490 0.000 2.577 44 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 44 A C -0.813 176.992 177.584 0.368 0.000 1.060 44 A CA -0.267 51.995 52.037 0.375 0.000 0.697 44 A CB 1.350 20.398 19.000 0.079 0.000 1.281 44 A HN 0.970 nan 8.150 nan 0.000 0.402 45 T N -1.004 113.761 114.554 0.352 0.000 2.908 45 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 45 T C 1.146 175.962 174.700 0.192 0.000 1.034 45 T CA 0.242 62.477 62.100 0.225 0.000 1.010 45 T CB 1.681 70.660 68.868 0.185 0.000 1.068 45 T HN 1.914 nan 8.240 nan 0.000 0.481 46 A N 2.023 124.940 122.820 0.160 0.000 1.883 46 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 46 A C 2.369 180.137 177.584 0.307 0.000 1.186 46 A CA 2.022 54.180 52.037 0.203 0.000 0.624 46 A CB -1.628 17.425 19.000 0.089 0.000 0.822 46 A HN 1.214 nan 8.150 nan 0.000 0.444 47 G N -1.082 107.845 108.800 0.212 0.000 2.443 47 G HA2 0.107 4.067 3.960 -0.000 0.000 0.219 47 G HA3 0.107 4.067 3.960 -0.000 0.000 0.219 47 G C 1.383 176.393 174.900 0.183 0.000 1.131 47 G CA 1.190 46.417 45.100 0.212 0.000 0.775 47 G HN 0.714 nan 8.290 nan 0.000 0.547 48 G N 0.359 109.262 108.800 0.173 0.000 2.408 48 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.215 48 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.215 48 G C 1.440 176.380 174.900 0.066 0.000 1.156 48 G CA 0.850 46.035 45.100 0.142 0.000 0.793 48 G HN 0.357 nan 8.290 nan 0.000 0.535 49 S N 1.102 116.840 115.700 0.062 0.000 2.930 49 S HA 0.470 4.940 4.470 -0.000 0.000 0.257 49 S C 1.217 175.595 174.600 -0.372 0.000 1.208 49 S CA 0.333 58.483 58.200 -0.083 0.000 1.233 49 S CB -0.571 62.618 63.200 -0.018 0.000 0.900 49 S HN 1.075 nan 8.310 nan 0.000 0.472 50 G N 2.482 111.137 108.800 -0.241 0.000 2.754 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.241 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.241 50 G C -0.047 174.781 174.900 -0.120 0.000 1.281 50 G CA -0.481 44.423 45.100 -0.326 0.000 0.971 50 G HN 0.725 nan 8.290 nan 0.000 0.569 51 F N 1.294 121.286 119.950 0.070 0.000 2.317 51 F HA 0.257 4.784 4.527 -0.000 0.000 0.385 51 F C 0.899 176.738 175.800 0.065 0.000 0.895 51 F CA 0.420 58.465 58.000 0.075 0.000 1.133 51 F CB -0.107 38.959 39.000 0.110 0.000 0.865 51 F HN 0.596 nan 8.300 nan 0.000 0.569 52 R N 2.094 122.763 120.500 0.282 0.000 2.808 52 R HA 0.722 5.062 4.340 -0.000 0.000 0.272 52 R C 0.494 176.864 176.300 0.118 0.000 0.995 52 R CA -0.385 55.820 56.100 0.174 0.000 0.917 52 R CB 1.351 31.726 30.300 0.125 0.000 1.217 52 R HN 1.169 nan 8.270 nan 0.000 0.471 53 G N 0.397 109.248 108.800 0.085 0.000 2.488 53 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.237 53 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.237 53 G C 0.601 175.529 174.900 0.046 0.000 1.209 53 G CA 0.302 45.438 45.100 0.060 0.000 0.929 53 G HN 0.655 nan 8.290 nan 0.000 0.578 54 S N 0.344 116.066 115.700 0.036 0.000 2.500 54 S HA -0.023 4.447 4.470 -0.000 0.000 0.239 54 S C 2.055 176.658 174.600 0.005 0.000 0.989 54 S CA 1.638 59.852 58.200 0.023 0.000 0.951 54 S CB -0.115 63.097 63.200 0.020 0.000 0.759 54 S HN 0.669 nan 8.310 nan 0.000 0.523 55 R N 2.389 122.898 120.500 0.016 0.000 2.057 55 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 55 R C 2.298 178.506 176.300 -0.154 0.000 1.136 55 R CA 1.757 57.846 56.100 -0.018 0.000 0.952 55 R CB -0.509 29.851 30.300 0.101 0.000 0.848 55 R HN 0.774 nan 8.270 nan 0.000 0.430 56 K N 0.217 120.574 120.400 -0.072 0.000 2.555 56 K HA 0.068 4.388 4.320 -0.000 0.000 0.193 56 K C 0.996 177.543 176.600 -0.088 0.000 1.032 56 K CA 1.100 57.316 56.287 -0.117 0.000 1.004 56 K CB 0.202 32.755 32.500 0.089 0.000 0.804 56 K HN -0.147 nan 8.250 nan 0.000 0.496 57 S N 1.018 116.686 115.700 -0.054 0.000 2.605 57 S HA -0.004 4.466 4.470 -0.000 0.000 0.217 57 S C 0.258 174.840 174.600 -0.030 0.000 0.958 57 S CA 0.052 58.244 58.200 -0.014 0.000 0.919 57 S CB 0.230 63.445 63.200 0.026 0.000 0.780 57 S HN 0.609 nan 8.310 nan 0.000 0.507 58 T N 0.055 114.564 114.554 -0.074 0.000 2.928 58 T HA 0.356 4.706 4.350 -0.000 0.000 0.284 58 T C -1.968 172.711 174.700 -0.035 0.000 1.008 58 T CA -2.013 60.063 62.100 -0.040 0.000 1.057 58 T CB 1.622 70.478 68.868 -0.020 0.000 1.018 58 T HN -0.159 nan 8.240 nan 0.000 0.493 59 P HA -0.100 nan 4.420 nan 0.000 0.218 59 P C 1.398 178.711 177.300 0.021 0.000 1.149 59 P CA 0.721 63.821 63.100 -0.000 0.000 0.817 59 P CB -0.123 31.585 31.700 0.014 0.000 0.785 60 F N 2.075 121.976 119.950 -0.082 0.000 2.065 60 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 60 F C 2.346 178.092 175.800 -0.089 0.000 1.112 60 F CA 2.054 60.014 58.000 -0.067 0.000 1.212 60 F CB -1.100 37.856 39.000 -0.073 0.000 0.975 60 F HN -0.056 nan 8.300 nan 0.000 0.476 61 A N 0.366 123.011 122.820 -0.291 0.000 1.978 61 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 61 A C 2.393 179.856 177.584 -0.201 0.000 1.170 61 A CA 1.944 53.652 52.037 -0.549 0.000 0.636 61 A CB -1.597 16.905 19.000 -0.831 0.000 0.810 61 A HN 0.599 nan 8.150 nan 0.000 0.448 62 A N -0.718 122.017 122.820 -0.141 0.000 1.898 62 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 62 A C 2.127 179.666 177.584 -0.074 0.000 1.181 62 A CA 1.762 53.760 52.037 -0.065 0.000 0.620 62 A CB -0.611 18.359 19.000 -0.050 0.000 0.819 62 A HN 0.689 nan 8.150 nan 0.000 0.442 63 Q N 0.015 119.739 119.800 -0.128 0.000 1.943 63 Q HA -0.234 4.106 4.340 -0.000 0.000 0.213 63 Q C 2.018 177.942 176.000 -0.126 0.000 1.017 63 Q CA 3.420 59.145 55.803 -0.129 0.000 0.874 63 Q CB -0.635 27.995 28.738 -0.179 0.000 0.960 63 Q HN 0.649 nan 8.270 nan 0.000 0.417 64 V N 0.327 120.106 119.914 -0.224 0.000 2.380 64 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 64 V C 2.085 178.166 176.094 -0.022 0.000 1.063 64 V CA 2.553 64.778 62.300 -0.124 0.000 1.055 64 V CB -1.202 30.543 31.823 -0.130 0.000 0.657 64 V HN 0.584 nan 8.190 nan 0.000 0.455 65 A N 0.523 123.355 122.820 0.021 0.000 1.865 65 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 65 A C 2.610 180.215 177.584 0.035 0.000 1.191 65 A CA 2.799 54.869 52.037 0.055 0.000 0.623 65 A CB -1.472 17.581 19.000 0.089 0.000 0.826 65 A HN 1.175 nan 8.150 nan 0.000 0.444 66 A N -0.306 122.525 122.820 0.019 0.000 1.948 66 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 66 A C 1.905 179.507 177.584 0.030 0.000 1.177 66 A CA 1.902 53.951 52.037 0.020 0.000 0.636 66 A CB -0.594 18.409 19.000 0.006 0.000 0.815 66 A HN 0.703 nan 8.150 nan 0.000 0.449 67 E N -0.701 119.508 120.200 0.014 0.000 2.047 67 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 67 E C 2.258 178.868 176.600 0.016 0.000 0.987 67 E CA 0.894 57.305 56.400 0.018 0.000 0.799 67 E CB -0.205 29.492 29.700 -0.005 0.000 0.752 67 E HN 0.489 nan 8.360 nan 0.000 0.449 68 R N 0.215 120.715 120.500 0.001 0.000 2.189 68 R HA -0.069 4.271 4.340 -0.000 0.000 0.223 68 R C 2.363 178.654 176.300 -0.015 0.000 1.092 68 R CA 0.684 56.775 56.100 -0.016 0.000 0.989 68 R CB -0.399 29.883 30.300 -0.029 0.000 0.876 68 R HN 0.278 nan 8.270 nan 0.000 0.457 69 C N 0.032 119.340 119.300 0.012 0.000 2.485 69 C HA 0.184 4.644 4.460 -0.000 0.000 0.278 69 C C 2.803 177.820 174.990 0.044 0.000 1.356 69 C CA 0.539 59.568 59.018 0.018 0.000 1.747 69 C CB -0.635 27.131 27.740 0.044 0.000 2.001 69 C HN 0.524 nan 8.230 nan 0.000 0.501 70 A N -0.056 122.818 122.820 0.089 0.000 1.877 70 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 70 A C 1.272 178.924 177.584 0.114 0.000 1.186 70 A CA 1.633 53.784 52.037 0.191 0.000 0.620 70 A CB -0.772 18.363 19.000 0.225 0.000 0.822 70 A HN 0.749 nan 8.150 nan 0.000 0.443 71 D N -1.732 118.697 120.400 0.049 0.000 2.357 71 D HA 0.308 4.948 4.640 -0.000 0.000 0.242 71 D C 0.870 177.169 176.300 -0.002 0.000 1.153 71 D CA 0.922 54.932 54.000 0.016 0.000 0.918 71 D CB 0.781 41.578 40.800 -0.005 0.000 1.181 71 D HN 0.880 nan 8.370 nan 0.000 0.435 72 A N 1.310 124.127 122.820 -0.004 0.000 2.979 72 A HA -0.228 4.092 4.320 -0.000 0.000 0.260 72 A C 1.059 178.639 177.584 -0.007 0.000 1.282 72 A CA 1.757 53.782 52.037 -0.020 0.000 0.971 72 A CB -2.182 16.769 19.000 -0.082 0.000 1.124 72 A HN 1.135 nan 8.150 nan 0.000 0.826 73 V N -5.124 114.805 119.914 0.026 0.000 3.283 73 V HA 0.412 4.532 4.120 -0.000 0.000 0.265 73 V C 1.197 177.347 176.094 0.093 0.000 1.672 73 V CA 1.348 63.646 62.300 -0.003 0.000 1.020 73 V CB -0.280 31.511 31.823 -0.053 0.000 0.854 73 V HN 0.390 nan 8.190 nan 0.000 0.408 74 K N 0.674 121.148 120.400 0.124 0.000 2.525 74 K HA 0.070 4.390 4.320 -0.000 0.000 0.192 74 K C 1.760 178.442 176.600 0.136 0.000 1.029 74 K CA 0.633 56.996 56.287 0.127 0.000 1.029 74 K CB 0.099 32.621 32.500 0.037 0.000 0.814 74 K HN 0.530 nan 8.250 nan 0.000 0.503 75 E N -0.030 120.284 120.200 0.189 0.000 2.110 75 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 75 E C 0.948 177.676 176.600 0.214 0.000 0.988 75 E CA 1.214 57.724 56.400 0.184 0.000 0.804 75 E CB -0.099 29.718 29.700 0.195 0.000 0.745 75 E HN 0.428 nan 8.360 nan 0.000 0.458 76 Y N 0.251 120.568 120.300 0.029 0.000 2.619 76 Y HA 0.180 4.730 4.550 -0.000 0.000 0.308 76 Y C 1.293 177.216 175.900 0.038 0.000 1.192 76 Y CA 0.317 58.437 58.100 0.033 0.000 1.319 76 Y CB -0.618 37.868 38.460 0.043 0.000 1.030 76 Y HN -0.007 nan 8.280 nan 0.000 0.517 77 G N 1.869 110.781 108.800 0.186 0.000 2.354 77 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.278 77 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.278 77 G C -0.030 174.944 174.900 0.124 0.000 0.953 77 G CA 0.368 45.532 45.100 0.107 0.000 1.346 77 G HN 0.478 nan 8.290 nan 0.000 0.467 78 I N -1.735 118.934 120.570 0.165 0.000 2.577 78 I HA 0.767 4.937 4.170 -0.000 0.000 0.305 78 I C 0.688 176.934 176.117 0.215 0.000 0.986 78 I CA -1.325 60.109 61.300 0.223 0.000 1.189 78 I CB 1.801 39.987 38.000 0.310 0.000 1.355 78 I HN 0.084 nan 8.210 nan 0.000 0.476 79 K N 1.790 122.325 120.400 0.226 0.000 2.509 79 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 79 K C -0.320 176.468 176.600 0.313 0.000 1.336 79 K CA 0.213 56.596 56.287 0.161 0.000 0.912 79 K CB 0.103 32.642 32.500 0.065 0.000 1.568 79 K HN 0.802 nan 8.250 nan 0.000 0.475 80 N N 2.312 121.136 118.700 0.207 0.000 2.417 80 N HA 0.355 5.095 4.740 -0.000 0.000 0.274 80 N C -0.808 174.744 175.510 0.071 0.000 0.987 80 N CA -0.719 52.422 53.050 0.152 0.000 0.912 80 N CB 1.140 39.676 38.487 0.082 0.000 1.177 80 N HN 0.228 nan 8.380 nan 0.000 0.490 81 L N -1.242 119.975 121.223 -0.009 0.000 2.388 81 L HA 0.726 5.066 4.340 -0.000 0.000 0.264 81 L C -0.538 176.257 176.870 -0.126 0.000 0.998 81 L CA -0.961 53.810 54.840 -0.116 0.000 0.817 81 L CB 2.209 44.102 42.059 -0.276 0.000 1.338 81 L HN 0.375 nan 8.230 nan 0.000 0.414 82 E N 2.365 122.492 120.200 -0.122 0.000 2.277 82 E HA 0.450 4.800 4.350 -0.000 0.000 0.274 82 E C -0.806 175.695 176.600 -0.166 0.000 1.022 82 E CA -0.777 55.553 56.400 -0.117 0.000 0.853 82 E CB 2.553 32.198 29.700 -0.091 0.000 1.086 82 E HN 0.463 nan 8.360 nan 0.000 0.397 83 V N 2.856 122.686 119.914 -0.140 0.000 2.427 83 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 83 V C 0.087 176.093 176.094 -0.146 0.000 1.034 83 V CA -0.530 61.678 62.300 -0.153 0.000 0.893 83 V CB 1.076 32.833 31.823 -0.109 0.000 0.982 83 V HN 0.629 nan 8.190 nan 0.000 0.452 84 M N 5.233 124.724 119.600 -0.182 0.000 2.022 84 M HA 0.432 4.912 4.480 -0.000 0.000 0.298 84 M C -1.109 175.161 176.300 -0.049 0.000 0.909 84 M CA -0.446 54.785 55.300 -0.115 0.000 0.914 84 M CB 1.821 34.338 32.600 -0.139 0.000 1.486 84 M HN 0.323 nan 8.290 nan 0.000 0.415 85 V N 3.492 123.378 119.914 -0.046 0.000 2.432 85 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 85 V C -0.023 176.038 176.094 -0.054 0.000 1.043 85 V CA -0.400 61.871 62.300 -0.049 0.000 0.925 85 V CB 1.563 33.349 31.823 -0.061 0.000 0.985 85 V HN 0.675 nan 8.190 nan 0.000 0.466 86 K N 3.072 123.422 120.400 -0.084 0.000 2.345 86 K HA 0.676 4.996 4.320 -0.000 0.000 0.255 86 K C 0.086 176.538 176.600 -0.247 0.000 0.934 86 K CA 0.271 56.473 56.287 -0.141 0.000 0.801 86 K CB 1.766 34.187 32.500 -0.133 0.000 1.137 86 K HN 1.077 nan 8.250 nan 0.000 0.424 87 G N 3.714 112.387 108.800 -0.213 0.000 2.758 87 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.686 87 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.686 87 G C -2.848 171.919 174.900 -0.222 0.000 1.389 87 G CA -0.812 44.149 45.100 -0.232 0.000 0.845 87 G HN 0.453 nan 8.290 nan 0.000 0.572 88 P HA 0.637 nan 4.420 nan 0.000 0.344 88 P C 0.990 177.952 177.300 -0.562 0.000 1.321 88 P CA 1.291 64.177 63.100 -0.355 0.000 0.773 88 P CB 0.206 31.704 31.700 -0.337 0.000 1.723 89 G N -0.842 107.516 108.800 -0.737 0.000 2.829 89 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.628 89 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.628 89 G C -2.803 171.926 174.900 -0.286 0.000 1.412 89 G CA -0.435 44.275 45.100 -0.650 0.000 0.864 89 G HN 0.627 nan 8.290 nan 0.000 0.544 90 P HA 0.403 nan 4.420 nan 0.000 0.274 90 P C 1.195 178.441 177.300 -0.089 0.000 1.256 90 P CA 1.497 64.540 63.100 -0.096 0.000 0.795 90 P CB 0.488 32.155 31.700 -0.054 0.000 1.038 91 G N 0.877 109.640 108.800 -0.061 0.000 2.196 91 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.268 91 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.268 91 G C 1.190 176.053 174.900 -0.062 0.000 0.975 91 G CA 0.679 45.747 45.100 -0.053 0.000 0.648 91 G HN 0.702 nan 8.290 nan 0.000 0.538 92 R N 0.584 121.034 120.500 -0.084 0.000 2.280 92 R HA 0.153 4.493 4.340 -0.000 0.000 0.207 92 R C 1.905 178.166 176.300 -0.065 0.000 1.043 92 R CA 1.749 57.795 56.100 -0.090 0.000 1.006 92 R CB -0.067 30.159 30.300 -0.124 0.000 0.885 92 R HN 0.637 nan 8.270 nan 0.000 0.467 93 E N -1.692 118.477 120.200 -0.052 0.000 2.684 93 E HA 0.000 4.350 4.350 -0.000 0.000 0.204 93 E C 1.193 177.777 176.600 -0.025 0.000 0.900 93 E CA 0.200 56.578 56.400 -0.036 0.000 1.481 93 E CB -0.051 29.630 29.700 -0.032 0.000 1.468 93 E HN 0.133 nan 8.360 nan 0.000 0.778 94 S N -0.089 115.597 115.700 -0.023 0.000 2.465 94 S HA -0.153 4.317 4.470 -0.000 0.000 0.241 94 S C 1.841 176.430 174.600 -0.018 0.000 1.000 94 S CA 1.903 60.095 58.200 -0.013 0.000 0.964 94 S CB -0.396 62.799 63.200 -0.009 0.000 0.763 94 S HN 0.378 nan 8.310 nan 0.000 0.512 95 T N 1.192 115.731 114.554 -0.026 0.000 2.896 95 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 95 T C 1.669 176.357 174.700 -0.021 0.000 1.050 95 T CA 1.162 63.247 62.100 -0.025 0.000 1.140 95 T CB -0.381 68.469 68.868 -0.029 0.000 0.877 95 T HN 0.660 nan 8.240 nan 0.000 0.457 96 I N -0.103 120.453 120.570 -0.023 0.000 2.546 96 I HA 0.052 4.222 4.170 -0.000 0.000 0.255 96 I C 2.311 178.428 176.117 -0.000 0.000 1.163 96 I CA 0.841 62.129 61.300 -0.020 0.000 1.457 96 I CB -0.247 37.737 38.000 -0.027 0.000 1.092 96 I HN -0.057 nan 8.210 nan 0.000 0.434 97 R N 2.376 122.877 120.500 0.002 0.000 2.171 97 R HA -0.140 4.199 4.340 -0.000 0.000 0.226 97 R C 2.164 178.479 176.300 0.025 0.000 1.113 97 R CA 2.056 58.165 56.100 0.014 0.000 0.887 97 R CB -1.707 28.602 30.300 0.014 0.000 0.830 97 R HN 0.539 nan 8.270 nan 0.000 0.432 98 A N 0.555 123.388 122.820 0.022 0.000 2.250 98 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 98 A C 1.742 179.360 177.584 0.057 0.000 1.254 98 A CA 0.470 52.526 52.037 0.032 0.000 0.858 98 A CB -0.267 18.741 19.000 0.014 0.000 0.820 98 A HN 0.214 nan 8.150 nan 0.000 0.484 99 L N -0.914 120.345 121.223 0.060 0.000 2.586 99 L HA 0.156 4.496 4.340 -0.000 0.000 0.204 99 L C 2.009 178.977 176.870 0.163 0.000 1.053 99 L CA 1.313 56.211 54.840 0.096 0.000 0.856 99 L CB -0.457 41.604 42.059 0.003 0.000 1.192 99 L HN 0.533 nan 8.230 nan 0.000 0.484 100 N N 0.986 119.743 118.700 0.094 0.000 2.080 100 N HA -0.116 4.624 4.740 -0.000 0.000 0.189 100 N C 0.793 176.365 175.510 0.104 0.000 1.036 100 N CA 1.269 54.382 53.050 0.106 0.000 0.846 100 N CB 0.015 38.533 38.487 0.053 0.000 1.015 100 N HN 0.268 nan 8.380 nan 0.000 0.423 101 A N -0.262 122.600 122.820 0.070 0.000 3.056 101 A HA 0.606 4.926 4.320 -0.000 0.000 0.274 101 A C 0.591 178.204 177.584 0.049 0.000 1.661 101 A CA 0.248 52.314 52.037 0.049 0.000 1.363 101 A CB -0.466 18.555 19.000 0.034 0.000 1.139 101 A HN 0.592 nan 8.150 nan 0.000 0.598 102 A N -0.170 122.680 122.820 0.050 0.000 2.249 102 A HA 0.515 4.835 4.320 -0.000 0.000 0.157 102 A C 1.081 178.627 177.584 -0.063 0.000 1.879 102 A CA 0.833 52.887 52.037 0.029 0.000 1.424 102 A CB -0.203 18.855 19.000 0.096 0.000 1.616 102 A HN 2.016 nan 8.150 nan 0.000 0.377 103 G N -1.048 107.681 108.800 -0.118 0.000 3.136 103 G HA2 0.238 4.198 3.960 -0.000 0.000 0.221 103 G HA3 0.238 4.198 3.960 -0.000 0.000 0.221 103 G C -0.610 173.952 174.900 -0.562 0.000 0.961 103 G CA -0.159 44.745 45.100 -0.326 0.000 0.983 103 G HN 0.372 nan 8.290 nan 0.000 0.648 104 F N 0.156 120.104 119.950 -0.004 0.000 2.551 104 F HA 0.645 5.172 4.527 0.000 0.000 0.316 104 F C 0.587 176.383 175.800 -0.006 0.000 1.089 104 F CA -1.157 56.840 58.000 -0.006 0.000 0.915 104 F CB 2.043 41.038 39.000 -0.010 0.000 1.186 104 F HN -0.054 nan 8.300 nan 0.000 0.456 105 R N 4.158 124.787 120.500 0.215 0.000 3.570 105 R HA 0.267 4.606 4.340 -0.000 0.000 0.233 105 R C -0.231 176.130 176.300 0.100 0.000 1.492 105 R CA -0.364 55.805 56.100 0.116 0.000 1.504 105 R CB -0.194 30.152 30.300 0.076 0.000 1.314 105 R HN 0.711 nan 8.270 nan 0.000 0.687 106 I N 3.884 124.508 120.570 0.089 0.000 2.943 106 I HA -0.120 4.050 4.170 -0.000 0.000 0.296 106 I C 0.302 176.424 176.117 0.008 0.000 1.220 106 I CA 1.189 62.505 61.300 0.026 0.000 1.409 106 I CB 0.753 38.758 38.000 0.007 0.000 1.374 106 I HN 0.603 nan 8.210 nan 0.000 0.545 107 T N 7.822 122.372 114.554 -0.008 0.000 2.697 107 T HA 0.011 4.361 4.350 -0.000 0.000 0.244 107 T C 0.392 175.081 174.700 -0.017 0.000 1.090 107 T CA 0.638 62.733 62.100 -0.008 0.000 1.255 107 T CB -0.207 68.654 68.868 -0.012 0.000 0.931 107 T HN 0.721 nan 8.240 nan 0.000 0.406 108 N N 0.192 118.874 118.700 -0.031 0.000 2.258 108 N HA 0.577 5.317 4.740 -0.000 0.000 0.299 108 N C -1.209 174.274 175.510 -0.045 0.000 1.047 108 N CA -0.516 52.516 53.050 -0.031 0.000 0.814 108 N CB 2.070 40.541 38.487 -0.027 0.000 1.413 108 N HN 0.241 nan 8.380 nan 0.000 0.478 109 I N 0.798 121.344 120.570 -0.039 0.000 2.664 109 I HA 0.532 4.702 4.170 -0.000 0.000 0.308 109 I C 0.325 176.418 176.117 -0.040 0.000 0.984 109 I CA -0.537 60.736 61.300 -0.046 0.000 1.213 109 I CB 1.671 39.648 38.000 -0.038 0.000 1.379 109 I HN 0.629 nan 8.210 nan 0.000 0.501 110 T N -0.978 113.550 114.554 -0.044 0.000 2.802 110 T HA 0.302 4.652 4.350 -0.000 0.000 0.311 110 T C -1.452 173.229 174.700 -0.032 0.000 1.405 110 T CA -0.931 61.149 62.100 -0.033 0.000 1.016 110 T CB 2.279 71.129 68.868 -0.029 0.000 1.352 110 T HN 0.586 nan 8.240 nan 0.000 0.498 111 D N 0.988 121.374 120.400 -0.024 0.000 2.391 111 D HA 0.440 5.080 4.640 -0.000 0.000 0.245 111 D C 0.552 176.844 176.300 -0.013 0.000 1.069 111 D CA -0.651 53.334 54.000 -0.024 0.000 0.831 111 D CB 1.989 42.774 40.800 -0.026 0.000 1.204 111 D HN 0.695 nan 8.370 nan 0.000 0.503 112 V N 0.909 120.816 119.914 -0.012 0.000 3.078 112 V HA 0.227 4.347 4.120 -0.000 0.000 0.344 112 V C 0.785 176.874 176.094 -0.007 0.000 1.409 112 V CA -0.298 62.003 62.300 0.001 0.000 1.146 112 V CB -0.488 31.347 31.823 0.021 0.000 1.126 112 V HN 0.615 nan 8.190 nan 0.000 0.513 113 T N 0.772 115.312 114.554 -0.023 0.000 2.867 113 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 113 T C -1.984 172.710 174.700 -0.009 0.000 0.989 113 T CA -0.586 61.494 62.100 -0.034 0.000 1.159 113 T CB 0.404 69.243 68.868 -0.048 0.000 0.928 113 T HN 0.400 nan 8.240 nan 0.000 0.538 114 P HA 0.388 nan 4.420 nan 0.000 0.271 114 P C -0.744 176.566 177.300 0.017 0.000 1.216 114 P CA -0.549 62.554 63.100 0.005 0.000 0.776 114 P CB 0.333 32.036 31.700 0.004 0.000 0.881 115 I N 4.218 124.806 120.570 0.029 0.000 2.517 115 I HA 0.218 4.388 4.170 -0.000 0.000 0.280 115 I C -2.248 173.916 176.117 0.079 0.000 1.061 115 I CA -2.458 58.879 61.300 0.061 0.000 1.091 115 I CB 1.235 39.288 38.000 0.088 0.000 1.205 115 I HN 0.237 nan 8.210 nan 0.000 0.459 116 P HA 0.250 nan 4.420 nan 0.000 0.276 116 P C -0.151 177.242 177.300 0.156 0.000 1.230 116 P CA -0.142 62.964 63.100 0.009 0.000 0.776 116 P CB 0.643 32.346 31.700 0.004 0.000 0.888 117 H N 1.863 120.935 119.070 0.003 0.000 3.109 117 H HA 0.144 4.700 4.556 -0.000 0.000 0.298 117 H C 0.222 175.551 175.328 0.002 0.000 1.248 117 H CA -0.402 55.647 56.048 0.002 0.000 1.204 117 H CB -1.554 28.209 29.762 0.001 0.000 1.367 117 H HN 0.513 nan 8.280 nan 0.000 0.592 118 N N 0.065 118.832 118.700 0.111 0.000 2.531 118 N HA -0.126 4.614 4.740 -0.000 0.000 0.279 118 N C 0.746 176.280 175.510 0.040 0.000 1.267 118 N CA 0.450 53.536 53.050 0.059 0.000 0.663 118 N CB -0.542 37.974 38.487 0.049 0.000 0.886 118 N HN 0.674 nan 8.380 nan 0.000 0.544 119 G N 0.067 108.880 108.800 0.023 0.000 2.797 119 G HA2 0.149 4.109 3.960 -0.000 0.000 0.211 119 G HA3 0.149 4.109 3.960 -0.000 0.000 0.211 119 G C 0.620 175.524 174.900 0.007 0.000 1.236 119 G CA 0.511 45.616 45.100 0.009 0.000 0.833 119 G HN 0.540 nan 8.290 nan 0.000 0.624 120 C N 0.225 119.528 119.300 0.005 0.000 2.403 120 C HA 0.677 5.137 4.460 -0.000 0.000 0.361 120 C C 0.674 175.667 174.990 0.005 0.000 1.274 120 C CA -0.707 58.313 59.018 0.003 0.000 2.433 120 C CB 0.981 28.721 27.740 0.001 0.000 2.323 120 C HN 0.485 nan 8.230 nan 0.000 0.614 121 R N 2.071 122.573 120.500 0.003 0.000 2.207 121 R HA 0.372 4.712 4.340 -0.000 0.000 0.334 121 R C -2.243 174.058 176.300 0.002 0.000 1.013 121 R CA -0.671 55.430 56.100 0.003 0.000 0.858 121 R CB 0.520 30.821 30.300 0.001 0.000 1.094 121 R HN 0.631 nan 8.270 nan 0.000 0.457 122 P HA 0.237 nan 4.420 nan 0.000 0.274 122 P C -2.551 174.747 177.300 -0.003 0.000 1.231 122 P CA -1.201 61.899 63.100 0.001 0.000 0.790 122 P CB 0.202 31.903 31.700 0.002 0.000 0.951 123 P HA 0.014 nan 4.420 nan 0.000 0.264 123 P C 0.946 178.239 177.300 -0.011 0.000 1.183 123 P CA -0.041 63.054 63.100 -0.008 0.000 0.763 123 P CB 0.953 32.647 31.700 -0.010 0.000 0.807 124 K N 2.615 123.008 120.400 -0.010 0.000 1.965 124 K HA -0.125 4.195 4.320 -0.000 0.000 0.220 124 K C 1.067 177.657 176.600 -0.015 0.000 1.046 124 K CA 1.311 57.591 56.287 -0.011 0.000 0.974 124 K CB -0.533 31.962 32.500 -0.009 0.000 0.738 124 K HN 0.596 nan 8.250 nan 0.000 0.444 125 K N 1.386 121.777 120.400 -0.015 0.000 2.517 125 K HA -0.198 4.122 4.320 -0.000 0.000 0.271 125 K C -0.186 176.400 176.600 -0.024 0.000 0.969 125 K CA 0.919 57.196 56.287 -0.017 0.000 0.932 125 K CB 0.103 32.594 32.500 -0.015 0.000 0.907 125 K HN 0.372 nan 8.250 nan 0.000 0.525 126 R N -0.329 120.156 120.500 -0.024 0.000 2.799 126 R HA -0.073 4.267 4.340 -0.000 0.000 0.335 126 R C -0.875 175.409 176.300 -0.026 0.000 1.025 126 R CA -0.027 56.055 56.100 -0.030 0.000 0.714 126 R CB -1.468 28.807 30.300 -0.042 0.000 1.707 126 R HN 0.671 nan 8.270 nan 0.000 0.424 127 R N 1.193 121.681 120.500 -0.020 0.000 2.459 127 R HA 0.266 4.606 4.340 -0.000 0.000 0.301 127 R C 0.502 176.792 176.300 -0.016 0.000 1.286 127 R CA 0.150 56.240 56.100 -0.017 0.000 1.046 127 R CB 0.281 30.573 30.300 -0.013 0.000 1.071 127 R HN 0.231 nan 8.270 nan 0.000 0.512 128 V N 0.000 119.903 119.914 -0.018 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 128 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556