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 2qnh_1_l DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.556 176.600 -0.074 0.000 0.988 11 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 11 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 12 R N 0.296 120.759 120.500 -0.063 0.000 4.142 12 R HA 0.207 4.547 4.340 -0.000 0.000 0.135 12 R C -0.780 175.541 176.300 0.034 0.000 0.823 12 R CA -0.305 55.810 56.100 0.024 0.000 0.963 12 R CB 0.390 30.751 30.300 0.101 0.000 1.474 12 R HN 0.014 nan 8.270 nan 0.000 0.460 13 Q N -0.603 119.246 119.800 0.081 0.000 3.239 13 Q HA -0.106 4.234 4.340 -0.000 0.000 0.025 13 Q C -0.243 175.810 176.000 0.087 0.000 1.712 13 Q CA 0.817 56.672 55.803 0.087 0.000 0.238 13 Q CB -0.895 27.862 28.738 0.031 0.000 0.604 13 Q HN 0.266 nan 8.270 nan 0.000 0.322 14 V N -0.895 119.070 119.914 0.084 0.000 3.415 14 V HA 0.479 4.599 4.120 -0.000 0.000 0.204 14 V C 1.074 177.195 176.094 0.045 0.000 1.365 14 V CA 2.157 64.494 62.300 0.062 0.000 1.310 14 V CB 0.134 31.995 31.823 0.064 0.000 1.231 14 V HN 1.472 nan 8.190 nan 0.000 0.538 15 A N 0.706 123.553 122.820 0.046 0.000 1.293 15 A HA -0.180 4.140 4.320 -0.000 0.000 0.211 15 A C 0.918 178.518 177.584 0.027 0.000 0.528 15 A CA 1.012 53.068 52.037 0.033 0.000 1.104 15 A CB -1.990 17.025 19.000 0.025 0.000 1.467 15 A HN 1.698 nan 8.150 nan 0.000 0.722 16 S N 0.329 116.043 115.700 0.023 0.000 2.542 16 S HA 0.686 5.156 4.470 -0.000 0.000 0.245 16 S C 0.278 174.888 174.600 0.017 0.000 1.325 16 S CA 0.810 59.019 58.200 0.016 0.000 1.176 16 S CB 0.606 63.812 63.200 0.010 0.000 1.045 16 S HN 2.103 nan 8.310 nan 0.000 0.481 17 G N 2.311 111.122 108.800 0.019 0.000 3.039 17 G HA2 0.736 4.696 3.960 -0.000 0.000 0.159 17 G HA3 0.736 4.696 3.960 -0.000 0.000 0.159 17 G C -0.618 174.290 174.900 0.014 0.000 1.284 17 G CA -1.177 43.937 45.100 0.024 0.000 0.996 17 G HN 0.644 nan 8.290 nan 0.000 0.592 18 R N -1.581 118.939 120.500 0.033 0.000 2.892 18 R HA 0.745 5.085 4.340 -0.000 0.000 0.265 18 R C -0.906 175.421 176.300 0.044 0.000 1.025 18 R CA -0.410 55.698 56.100 0.014 0.000 0.982 18 R CB 2.285 32.623 30.300 0.064 0.000 1.185 18 R HN 0.751 nan 8.270 nan 0.000 0.484 19 A N 1.194 123.976 122.820 -0.063 0.000 2.547 19 A HA 0.676 4.996 4.320 -0.000 0.000 0.297 19 A C -1.871 175.636 177.584 -0.129 0.000 1.056 19 A CA -0.592 51.465 52.037 0.032 0.000 0.688 19 A CB 0.964 19.971 19.000 0.012 0.000 1.282 19 A HN 0.553 nan 8.150 nan 0.000 0.400 20 Y N -0.372 119.931 120.300 0.005 0.000 2.662 20 Y HA 0.780 5.330 4.550 -0.000 0.000 0.335 20 Y C -0.023 175.891 175.900 0.023 0.000 1.066 20 Y CA -1.390 56.713 58.100 0.005 0.000 1.116 20 Y CB 1.835 40.291 38.460 -0.006 0.000 1.308 20 Y HN 0.468 nan 8.280 nan 0.000 0.502 21 I N 1.354 122.041 120.570 0.196 0.000 2.714 21 I HA 0.118 4.288 4.170 -0.000 0.000 0.274 21 I C -1.224 174.997 176.117 0.174 0.000 1.261 21 I CA -0.334 61.050 61.300 0.141 0.000 1.008 21 I CB 0.523 38.569 38.000 0.077 0.000 1.289 21 I HN 0.517 nan 8.210 nan 0.000 0.529 22 H N 4.691 123.794 119.070 0.055 0.000 2.969 22 H HA 0.664 5.220 4.556 0.000 0.000 0.269 22 H C -0.072 175.262 175.328 0.010 0.000 1.223 22 H CA -0.262 55.801 56.048 0.026 0.000 1.400 22 H CB 0.524 30.293 29.762 0.013 0.000 1.500 22 H HN 0.652 nan 8.280 nan 0.000 0.486 23 A N 3.129 125.976 122.820 0.045 0.000 2.336 23 A HA 0.741 5.061 4.320 -0.000 0.000 0.291 23 A C -0.234 177.234 177.584 -0.194 0.000 1.266 23 A CA -0.092 51.896 52.037 -0.081 0.000 0.891 23 A CB 0.736 19.702 19.000 -0.056 0.000 1.366 23 A HN 0.652 nan 8.150 nan 0.000 0.507 24 S N -3.800 111.792 115.700 -0.180 0.000 2.622 24 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 24 S C -0.519 173.983 174.600 -0.163 0.000 1.112 24 S CA -0.534 57.550 58.200 -0.193 0.000 0.837 24 S CB -0.134 62.986 63.200 -0.135 0.000 1.082 24 S HN 0.529 nan 8.310 nan 0.000 0.456 25 Y N 1.990 122.276 120.300 -0.024 0.000 2.574 25 Y HA 0.048 4.598 4.550 -0.000 0.000 0.294 25 Y C 2.026 177.911 175.900 -0.025 0.000 1.142 25 Y CA 0.835 58.921 58.100 -0.023 0.000 1.314 25 Y CB 0.037 38.478 38.460 -0.031 0.000 0.991 25 Y HN 0.506 nan 8.280 nan 0.000 0.555 26 N N -0.878 117.878 118.700 0.094 0.000 2.460 26 N HA 0.033 4.773 4.740 -0.000 0.000 0.193 26 N C -0.391 175.132 175.510 0.022 0.000 1.080 26 N CA 0.391 53.472 53.050 0.051 0.000 0.869 26 N CB 0.460 38.972 38.487 0.042 0.000 1.201 26 N HN 0.134 nan 8.380 nan 0.000 0.457 27 N N 0.116 118.815 118.700 -0.002 0.000 3.063 27 N HA 0.100 4.840 4.740 -0.000 0.000 0.242 27 N C -1.942 173.548 175.510 -0.033 0.000 1.146 27 N CA 0.005 53.055 53.050 0.000 0.000 0.974 27 N CB 1.036 39.529 38.487 0.009 0.000 1.584 27 N HN -0.251 nan 8.380 nan 0.000 0.636 28 T N 3.807 118.357 114.554 -0.007 0.000 2.771 28 T HA 0.589 4.939 4.350 -0.000 0.000 0.291 28 T C 0.082 174.793 174.700 0.018 0.000 0.954 28 T CA -0.318 61.772 62.100 -0.016 0.000 1.045 28 T CB 0.281 69.145 68.868 -0.006 0.000 0.917 28 T HN 0.480 nan 8.240 nan 0.000 0.484 29 I N 2.574 123.158 120.570 0.023 0.000 2.647 29 I HA 0.731 4.901 4.170 -0.000 0.000 0.295 29 I C -1.314 174.868 176.117 0.108 0.000 1.078 29 I CA -1.006 60.342 61.300 0.079 0.000 1.048 29 I CB 1.649 39.702 38.000 0.089 0.000 1.239 29 I HN 0.311 nan 8.210 nan 0.000 0.421 30 V N 4.652 124.642 119.914 0.126 0.000 2.732 30 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 30 V C -0.065 176.126 176.094 0.162 0.000 1.053 30 V CA -0.363 62.014 62.300 0.129 0.000 0.957 30 V CB 1.781 33.658 31.823 0.091 0.000 1.018 30 V HN 0.841 nan 8.190 nan 0.000 0.452 31 T N 4.476 119.124 114.554 0.156 0.000 3.296 31 T HA 0.406 4.756 4.350 -0.000 0.000 0.333 31 T C -0.358 174.436 174.700 0.157 0.000 1.280 31 T CA -0.215 61.955 62.100 0.118 0.000 1.558 31 T CB -0.119 68.738 68.868 -0.018 0.000 0.929 31 T HN 0.317 nan 8.240 nan 0.000 0.596 32 I N 2.845 123.496 120.570 0.135 0.000 2.496 32 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 32 I C 0.889 177.059 176.117 0.089 0.000 1.080 32 I CA 0.203 61.575 61.300 0.120 0.000 1.404 32 I CB 0.805 38.833 38.000 0.047 0.000 1.403 32 I HN 0.461 nan 8.210 nan 0.000 0.539 33 T N 4.317 118.947 114.554 0.127 0.000 2.843 33 T HA 0.263 4.613 4.350 -0.000 0.000 0.302 33 T C -0.728 174.024 174.700 0.086 0.000 1.232 33 T CA -0.823 61.328 62.100 0.085 0.000 1.009 33 T CB 1.845 70.750 68.868 0.061 0.000 1.254 33 T HN 0.722 nan 8.240 nan 0.000 0.504 34 D N 1.797 122.232 120.400 0.058 0.000 2.361 34 D HA 0.197 4.837 4.640 -0.000 0.000 0.239 34 D C -1.636 174.699 176.300 0.058 0.000 1.200 34 D CA -1.209 52.821 54.000 0.051 0.000 0.915 34 D CB 0.545 41.370 40.800 0.041 0.000 1.170 34 D HN 0.238 nan 8.370 nan 0.000 0.444 35 P HA -0.155 nan 4.420 nan 0.000 0.218 35 P C -0.003 177.320 177.300 0.038 0.000 1.150 35 P CA 1.950 65.071 63.100 0.036 0.000 0.841 35 P CB -0.060 31.656 31.700 0.027 0.000 0.784 36 D N -3.472 116.950 120.400 0.037 0.000 2.892 36 D HA 0.379 5.019 4.640 -0.000 0.000 0.291 36 D C 1.171 177.491 176.300 0.035 0.000 1.341 36 D CA -0.181 53.839 54.000 0.033 0.000 0.844 36 D CB -0.200 40.613 40.800 0.023 0.000 1.093 36 D HN 0.148 nan 8.370 nan 0.000 0.480 37 G N 0.894 109.726 108.800 0.053 0.000 2.729 37 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.216 37 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.216 37 G C 0.116 175.022 174.900 0.011 0.000 1.252 37 G CA -0.314 44.810 45.100 0.041 0.000 0.751 37 G HN 0.469 nan 8.290 nan 0.000 0.527 38 N N 4.375 123.079 118.700 0.007 0.000 2.359 38 N HA 0.395 5.135 4.740 -0.000 0.000 0.261 38 N C -1.885 173.625 175.510 -0.001 0.000 1.267 38 N CA 0.172 53.220 53.050 -0.003 0.000 0.864 38 N CB 0.553 39.043 38.487 0.006 0.000 1.063 38 N HN 0.408 nan 8.380 nan 0.000 0.474 39 P HA -0.101 nan 4.420 nan 0.000 0.271 39 P C 0.240 177.542 177.300 0.003 0.000 1.228 39 P CA 0.396 63.485 63.100 -0.019 0.000 0.797 39 P CB 0.926 32.604 31.700 -0.036 0.000 0.914 40 I N -1.400 119.170 120.570 0.001 0.000 3.620 40 I HA 0.105 4.274 4.170 -0.000 0.000 0.255 40 I C 0.210 176.281 176.117 -0.077 0.000 1.124 40 I CA 0.510 61.783 61.300 -0.046 0.000 1.526 40 I CB 0.536 38.492 38.000 -0.074 0.000 1.681 40 I HN 0.367 nan 8.210 nan 0.000 0.420 41 T N -0.050 114.483 114.554 -0.036 0.000 3.159 41 T HA 0.323 4.673 4.350 -0.000 0.000 0.343 41 T C -1.483 173.283 174.700 0.110 0.000 1.364 41 T CA -0.768 61.322 62.100 -0.016 0.000 1.102 41 T CB 1.544 70.284 68.868 -0.213 0.000 1.263 41 T HN 0.369 nan 8.240 nan 0.000 0.477 42 W N 1.221 122.477 121.300 -0.072 0.000 2.762 42 W HA 0.878 5.538 4.660 0.000 0.000 0.355 42 W C -0.692 175.800 176.519 -0.044 0.000 1.124 42 W CA -1.397 55.919 57.345 -0.049 0.000 1.141 42 W CB 1.029 30.465 29.460 -0.040 0.000 1.432 42 W HN 0.934 nan 8.180 nan 0.000 0.586 43 S N 0.458 116.230 115.700 0.121 0.000 2.656 43 S HA 0.795 5.265 4.470 -0.000 0.000 0.273 43 S C -1.052 173.602 174.600 0.090 0.000 1.168 43 S CA 0.094 58.261 58.200 -0.055 0.000 0.817 43 S CB 0.975 64.136 63.200 -0.066 0.000 1.146 43 S HN 1.282 nan 8.310 nan 0.000 0.475 44 S N -0.146 115.558 115.700 0.006 0.000 2.703 44 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 44 S C 0.892 175.496 174.600 0.006 0.000 0.972 44 S CA -0.319 57.912 58.200 0.051 0.000 0.949 44 S CB -0.135 63.158 63.200 0.155 0.000 1.209 44 S HN 1.622 nan 8.310 nan 0.000 0.464 45 G N 0.467 109.296 108.800 0.049 0.000 2.517 45 G HA2 0.050 4.010 3.960 -0.000 0.000 0.222 45 G HA3 0.050 4.010 3.960 -0.000 0.000 0.222 45 G C 1.267 176.206 174.900 0.065 0.000 1.109 45 G CA 1.340 46.494 45.100 0.090 0.000 0.746 45 G HN 1.447 nan 8.290 nan 0.000 0.576 46 G N 0.225 109.069 108.800 0.074 0.000 2.408 46 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 46 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 46 G C 1.730 176.624 174.900 -0.009 0.000 1.150 46 G CA 1.094 46.238 45.100 0.072 0.000 0.776 46 G HN 0.339 nan 8.290 nan 0.000 0.542 47 V N 1.429 121.290 119.914 -0.088 0.000 2.358 47 V HA -0.019 4.101 4.120 -0.000 0.000 0.246 47 V C 1.942 177.942 176.094 -0.157 0.000 1.047 47 V CA 0.834 63.022 62.300 -0.186 0.000 1.035 47 V CB -0.493 31.160 31.823 -0.285 0.000 0.658 47 V HN 0.296 nan 8.190 nan 0.000 0.452 48 I N -0.217 120.247 120.570 -0.177 0.000 3.233 48 I HA 0.300 4.470 4.170 -0.000 0.000 0.231 48 I C 2.078 178.090 176.117 -0.174 0.000 1.255 48 I CA 0.609 61.766 61.300 -0.238 0.000 0.809 48 I CB -0.512 37.229 38.000 -0.431 0.000 1.688 48 I HN 0.153 nan 8.210 nan 0.000 0.910 49 G N -0.306 108.372 108.800 -0.203 0.000 2.866 49 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.207 49 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.207 49 G C -0.082 174.895 174.900 0.129 0.000 1.402 49 G CA 0.099 45.191 45.100 -0.014 0.000 0.830 49 G HN 0.649 nan 8.290 nan 0.000 0.644 50 Y N 0.559 120.869 120.300 0.016 0.000 2.617 50 Y HA -0.215 4.335 4.550 -0.000 0.000 0.129 50 Y C 1.650 177.562 175.900 0.020 0.000 1.728 50 Y CA 0.194 58.306 58.100 0.021 0.000 1.326 50 Y CB -0.086 38.385 38.460 0.019 0.000 1.961 50 Y HN 0.300 nan 8.280 nan 0.000 0.273 51 K N 2.313 122.802 120.400 0.148 0.000 2.240 51 K HA 0.142 4.462 4.320 -0.000 0.000 0.202 51 K C 1.491 178.127 176.600 0.060 0.000 1.053 51 K CA 0.922 57.262 56.287 0.089 0.000 0.973 51 K CB 0.675 33.214 32.500 0.065 0.000 0.924 51 K HN 0.747 nan 8.250 nan 0.000 0.477 52 G N -0.281 108.540 108.800 0.035 0.000 2.573 52 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.178 52 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.178 52 G C 1.036 175.937 174.900 0.002 0.000 1.706 52 G CA 0.419 45.531 45.100 0.020 0.000 0.760 52 G HN 0.152 nan 8.290 nan 0.000 0.778 53 S N 0.222 115.914 115.700 -0.014 0.000 2.370 53 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 53 S C 2.045 176.607 174.600 -0.064 0.000 1.033 53 S CA 1.320 59.504 58.200 -0.028 0.000 1.011 53 S CB -0.307 62.874 63.200 -0.031 0.000 0.852 53 S HN 0.225 nan 8.310 nan 0.000 0.457 54 R N 0.853 121.290 120.500 -0.106 0.000 2.362 54 R HA 0.108 4.448 4.340 -0.000 0.000 0.204 54 R C 1.224 177.391 176.300 -0.222 0.000 1.088 54 R CA 0.404 56.350 56.100 -0.257 0.000 1.121 54 R CB -0.170 29.953 30.300 -0.296 0.000 0.954 54 R HN 0.526 nan 8.270 nan 0.000 0.478 55 K N -1.682 118.690 120.400 -0.047 0.000 2.399 55 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 55 K C 1.724 178.353 176.600 0.049 0.000 1.103 55 K CA 0.484 56.803 56.287 0.054 0.000 0.986 55 K CB 0.771 33.314 32.500 0.071 0.000 0.952 55 K HN 0.135 nan 8.250 nan 0.000 0.541 56 G N 1.385 110.196 108.800 0.018 0.000 2.547 56 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 56 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 56 G C 0.555 175.473 174.900 0.029 0.000 1.254 56 G CA 0.524 45.638 45.100 0.024 0.000 0.817 56 G HN 0.253 nan 8.290 nan 0.000 0.551 57 T N 2.505 117.076 114.554 0.029 0.000 2.348 57 T HA -0.107 4.243 4.350 -0.000 0.000 0.204 57 T C -0.393 174.354 174.700 0.078 0.000 0.998 57 T CA 0.506 62.637 62.100 0.051 0.000 1.318 57 T CB 0.635 69.529 68.868 0.044 0.000 0.994 57 T HN 0.137 nan 8.240 nan 0.000 0.400 58 P HA -0.188 nan 4.420 nan 0.000 0.213 58 P C 1.272 178.644 177.300 0.119 0.000 1.170 58 P CA 1.704 64.853 63.100 0.082 0.000 0.898 58 P CB -0.316 31.432 31.700 0.079 0.000 0.787 59 Y N 1.392 121.723 120.300 0.051 0.000 2.181 59 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 59 Y C 2.431 178.391 175.900 0.099 0.000 1.179 59 Y CA 1.718 59.859 58.100 0.067 0.000 1.179 59 Y CB -1.355 37.151 38.460 0.076 0.000 0.973 59 Y HN -0.024 nan 8.280 nan 0.000 0.519 60 A N 1.143 123.976 122.820 0.023 0.000 1.834 60 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 60 A C 2.578 180.107 177.584 -0.092 0.000 1.203 60 A CA 2.681 54.708 52.037 -0.016 0.000 0.621 60 A CB -1.815 17.314 19.000 0.216 0.000 0.841 60 A HN 0.788 nan 8.150 nan 0.000 0.446 61 A N -0.794 122.017 122.820 -0.015 0.000 1.985 61 A HA -0.385 3.935 4.320 -0.000 0.000 0.223 61 A C 2.223 179.779 177.584 -0.047 0.000 1.189 61 A CA 2.580 54.606 52.037 -0.018 0.000 0.658 61 A CB -0.864 18.138 19.000 0.003 0.000 0.820 61 A HN 0.772 nan 8.150 nan 0.000 0.464 62 Q N -0.516 119.240 119.800 -0.074 0.000 2.061 62 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 62 Q C 1.998 177.923 176.000 -0.124 0.000 0.984 62 Q CA 1.913 57.668 55.803 -0.080 0.000 0.846 62 Q CB -0.256 28.442 28.738 -0.067 0.000 0.902 62 Q HN 0.710 nan 8.270 nan 0.000 0.421 63 L N 0.216 121.304 121.223 -0.225 0.000 2.093 63 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 63 L C 2.597 179.379 176.870 -0.146 0.000 1.085 63 L CA 0.883 55.589 54.840 -0.224 0.000 0.755 63 L CB -0.610 41.233 42.059 -0.360 0.000 0.904 63 L HN 0.247 nan 8.230 nan 0.000 0.435 64 A N 0.024 122.776 122.820 -0.113 0.000 2.076 64 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 64 A C 2.435 179.997 177.584 -0.036 0.000 1.160 64 A CA 1.810 53.812 52.037 -0.059 0.000 0.653 64 A CB -0.492 18.498 19.000 -0.017 0.000 0.801 64 A HN 0.424 nan 8.150 nan 0.000 0.455 65 A N -0.587 122.208 122.820 -0.042 0.000 1.901 65 A HA 0.258 4.578 4.320 -0.000 0.000 0.210 65 A C 2.038 179.602 177.584 -0.034 0.000 1.208 65 A CA 0.744 52.767 52.037 -0.023 0.000 0.644 65 A CB -0.437 18.554 19.000 -0.016 0.000 0.863 65 A HN 0.367 nan 8.150 nan 0.000 0.454 66 L N -0.178 121.014 121.223 -0.051 0.000 2.013 66 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 66 L C 2.321 179.160 176.870 -0.051 0.000 1.073 66 L CA 2.124 56.935 54.840 -0.049 0.000 0.753 66 L CB -0.676 41.345 42.059 -0.063 0.000 0.890 66 L HN 0.366 nan 8.230 nan 0.000 0.432 67 D N -0.034 120.323 120.400 -0.072 0.000 2.123 67 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 67 D C 1.875 178.134 176.300 -0.069 0.000 0.976 67 D CA 1.188 55.140 54.000 -0.080 0.000 0.831 67 D CB 0.112 40.844 40.800 -0.112 0.000 0.974 67 D HN 0.226 nan 8.370 nan 0.000 0.469 68 A N -0.759 122.029 122.820 -0.053 0.000 2.258 68 A HA 0.405 4.725 4.320 -0.000 0.000 0.206 68 A C 1.572 179.143 177.584 -0.022 0.000 1.222 68 A CA 1.179 53.197 52.037 -0.031 0.000 0.822 68 A CB -0.285 18.718 19.000 0.006 0.000 0.804 68 A HN 0.248 nan 8.150 nan 0.000 0.483 69 A N -0.110 122.694 122.820 -0.026 0.000 2.011 69 A HA 0.236 4.556 4.320 -0.000 0.000 0.204 69 A C 1.843 179.419 177.584 -0.013 0.000 1.520 69 A CA 0.758 52.785 52.037 -0.015 0.000 0.819 69 A CB -0.163 18.829 19.000 -0.013 0.000 1.087 69 A HN 0.323 nan 8.150 nan 0.000 0.526 70 K N 0.785 121.174 120.400 -0.018 0.000 2.059 70 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 70 K C 1.139 177.741 176.600 0.003 0.000 1.050 70 K CA 1.792 58.073 56.287 -0.009 0.000 0.927 70 K CB -0.232 32.256 32.500 -0.020 0.000 0.714 70 K HN 0.284 nan 8.250 nan 0.000 0.447 71 K N 0.062 120.449 120.400 -0.021 0.000 2.632 71 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 71 K C 1.060 177.628 176.600 -0.053 0.000 1.023 71 K CA 0.158 56.429 56.287 -0.026 0.000 1.098 71 K CB 0.324 32.775 32.500 -0.082 0.000 0.862 71 K HN 0.201 nan 8.250 nan 0.000 0.504 72 A N 0.879 123.695 122.820 -0.007 0.000 2.016 72 A HA -0.010 4.310 4.320 -0.000 0.000 0.202 72 A C 1.919 179.555 177.584 0.087 0.000 1.632 72 A CA -0.137 51.898 52.037 -0.003 0.000 0.891 72 A CB -0.101 18.893 19.000 -0.010 0.000 1.103 72 A HN 0.234 nan 8.150 nan 0.000 0.547 73 M N 0.267 119.908 119.600 0.068 0.000 2.426 73 M HA -0.029 4.451 4.480 -0.000 0.000 0.261 73 M C 1.632 177.993 176.300 0.100 0.000 1.068 73 M CA 1.994 57.336 55.300 0.071 0.000 1.066 73 M CB -1.592 31.033 32.600 0.041 0.000 1.399 73 M HN 0.338 nan 8.290 nan 0.000 0.449 74 A N -0.786 122.127 122.820 0.154 0.000 2.235 74 A HA 0.016 4.336 4.320 -0.000 0.000 0.208 74 A C 0.594 178.274 177.584 0.159 0.000 1.172 74 A CA 0.390 52.515 52.037 0.148 0.000 0.786 74 A CB -0.649 18.449 19.000 0.163 0.000 0.804 74 A HN 0.576 nan 8.150 nan 0.000 0.479 75 Y N -0.719 119.582 120.300 0.001 0.000 2.720 75 Y HA 0.405 4.955 4.550 0.000 0.000 0.268 75 Y C 1.404 177.308 175.900 0.006 0.000 1.142 75 Y CA -0.623 57.480 58.100 0.005 0.000 1.193 75 Y CB 0.016 38.481 38.460 0.010 0.000 1.176 75 Y HN 0.349 nan 8.280 nan 0.000 0.542 76 G N 0.971 109.842 108.800 0.119 0.000 2.272 76 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 76 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 76 G C -0.052 174.892 174.900 0.074 0.000 1.067 76 G CA -0.220 44.923 45.100 0.072 0.000 0.902 76 G HN 0.105 nan 8.290 nan 0.000 0.500 77 M N -0.476 119.171 119.600 0.079 0.000 2.188 77 M HA 0.438 4.918 4.480 -0.000 0.000 0.357 77 M C 0.889 177.210 176.300 0.035 0.000 1.204 77 M CA 0.247 55.580 55.300 0.055 0.000 1.095 77 M CB 1.450 34.080 32.600 0.050 0.000 1.604 77 M HN 0.516 nan 8.290 nan 0.000 0.464 78 Q N 0.756 120.571 119.800 0.026 0.000 1.747 78 Q HA 0.172 4.512 4.340 -0.000 0.000 0.147 78 Q C -0.110 175.896 176.000 0.011 0.000 0.477 78 Q CA -0.218 55.595 55.803 0.017 0.000 0.771 78 Q CB 0.509 29.257 28.738 0.016 0.000 0.893 78 Q HN 0.705 nan 8.270 nan 0.000 0.252 79 S N 1.065 116.770 115.700 0.009 0.000 2.531 79 S HA 0.426 4.896 4.470 -0.000 0.000 0.279 79 S C -0.544 174.058 174.600 0.002 0.000 1.305 79 S CA -0.277 57.925 58.200 0.004 0.000 1.058 79 S CB 0.202 63.404 63.200 0.003 0.000 0.899 79 S HN 0.196 nan 8.310 nan 0.000 0.493 80 V N 4.034 123.945 119.914 -0.006 0.000 3.206 80 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 80 V C -1.001 175.076 176.094 -0.029 0.000 1.257 80 V CA -1.119 61.173 62.300 -0.013 0.000 1.057 80 V CB 2.411 34.229 31.823 -0.008 0.000 1.075 80 V HN 0.784 nan 8.190 nan 0.000 0.443 81 D N 0.270 120.639 120.400 -0.051 0.000 2.299 81 D HA 0.684 5.324 4.640 -0.000 0.000 0.243 81 D C -1.140 175.094 176.300 -0.109 0.000 0.982 81 D CA -0.261 53.691 54.000 -0.081 0.000 0.924 81 D CB 2.705 43.442 40.800 -0.105 0.000 1.238 81 D HN 0.251 nan 8.370 nan 0.000 0.484 82 V N 1.482 121.327 119.914 -0.114 0.000 2.540 82 V HA 0.445 4.565 4.120 -0.000 0.000 0.302 82 V C -0.061 175.938 176.094 -0.158 0.000 1.035 82 V CA -0.655 61.576 62.300 -0.116 0.000 0.873 82 V CB 1.688 33.474 31.823 -0.061 0.000 0.992 82 V HN 0.385 nan 8.190 nan 0.000 0.428 83 I N 5.232 125.687 120.570 -0.191 0.000 2.714 83 I HA 0.276 4.446 4.170 -0.000 0.000 0.276 83 I C -0.119 175.968 176.117 -0.050 0.000 1.196 83 I CA -0.728 60.461 61.300 -0.185 0.000 1.068 83 I CB 1.460 39.205 38.000 -0.426 0.000 1.291 83 I HN 0.425 nan 8.210 nan 0.000 0.530 84 V N 2.240 122.142 119.914 -0.019 0.000 2.740 84 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 84 V C 0.281 176.393 176.094 0.030 0.000 1.054 84 V CA -0.146 62.167 62.300 0.022 0.000 1.106 84 V CB 0.532 32.363 31.823 0.012 0.000 0.957 84 V HN 0.709 nan 8.190 nan 0.000 0.486 85 R N 2.324 122.860 120.500 0.060 0.000 2.515 85 R HA 0.606 4.946 4.340 -0.000 0.000 0.278 85 R C -0.059 176.328 176.300 0.145 0.000 1.107 85 R CA -0.248 55.877 56.100 0.042 0.000 0.945 85 R CB 2.038 32.301 30.300 -0.061 0.000 1.219 85 R HN 1.651 nan 8.270 nan 0.000 0.434 86 G N 2.133 110.999 108.800 0.110 0.000 3.313 86 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.563 86 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.563 86 G C -0.177 174.735 174.900 0.020 0.000 1.037 86 G CA -0.538 44.648 45.100 0.143 0.000 0.848 86 G HN 0.511 nan 8.290 nan 0.000 0.416 87 T N 1.189 115.720 114.554 -0.039 0.000 2.867 87 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 87 T C 1.144 175.594 174.700 -0.416 0.000 1.025 87 T CA 1.112 63.110 62.100 -0.169 0.000 1.146 87 T CB 1.149 69.948 68.868 -0.114 0.000 1.024 87 T HN 1.823 nan 8.240 nan 0.000 0.519 88 G N 0.360 108.923 108.800 -0.395 0.000 2.704 88 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 88 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 88 G C -0.625 174.106 174.900 -0.281 0.000 1.421 88 G CA -0.663 44.179 45.100 -0.430 0.000 0.870 88 G HN 0.904 nan 8.290 nan 0.000 0.492 89 A N 0.061 122.770 122.820 -0.184 0.000 2.526 89 A HA 0.504 4.824 4.320 -0.000 0.000 0.287 89 A C 1.554 179.132 177.584 -0.010 0.000 1.232 89 A CA 1.293 53.315 52.037 -0.026 0.000 0.900 89 A CB -1.068 17.955 19.000 0.038 0.000 1.077 89 A HN 2.700 nan 8.150 nan 0.000 0.535 90 G N 2.497 111.296 108.800 -0.003 0.000 2.326 90 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.286 90 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.286 90 G C 0.883 175.782 174.900 -0.002 0.000 1.096 90 G CA 0.435 45.542 45.100 0.012 0.000 1.003 90 G HN 0.830 nan 8.290 nan 0.000 0.503 91 R N -0.340 120.146 120.500 -0.023 0.000 2.070 91 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 91 R C 2.313 178.612 176.300 -0.001 0.000 1.137 91 R CA 1.901 57.989 56.100 -0.020 0.000 0.945 91 R CB -0.207 30.073 30.300 -0.033 0.000 0.845 91 R HN 0.457 nan 8.270 nan 0.000 0.430 92 E N 0.598 120.800 120.200 0.002 0.000 2.253 92 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 92 E C 1.652 178.259 176.600 0.012 0.000 1.014 92 E CA 1.380 57.785 56.400 0.008 0.000 0.823 92 E CB -0.228 29.479 29.700 0.011 0.000 0.736 92 E HN 0.229 nan 8.360 nan 0.000 0.478 93 Q N 0.499 120.308 119.800 0.016 0.000 1.956 93 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 93 Q C 2.091 178.098 176.000 0.013 0.000 0.998 93 Q CA 2.569 58.385 55.803 0.021 0.000 0.855 93 Q CB -1.004 27.752 28.738 0.030 0.000 0.928 93 Q HN 0.213 nan 8.270 nan 0.000 0.418 94 A N 0.536 123.360 122.820 0.008 0.000 1.915 94 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 94 A C 2.254 179.842 177.584 0.006 0.000 1.198 94 A CA 2.167 54.207 52.037 0.005 0.000 0.647 94 A CB -1.191 17.815 19.000 0.010 0.000 0.825 94 A HN 0.578 nan 8.150 nan 0.000 0.456 95 I N -1.237 119.338 120.570 0.007 0.000 2.091 95 I HA -0.363 3.807 4.170 -0.000 0.000 0.239 95 I C 2.752 178.872 176.117 0.004 0.000 1.061 95 I CA 2.168 63.470 61.300 0.004 0.000 1.317 95 I CB -0.545 37.457 38.000 0.003 0.000 1.031 95 I HN 0.242 nan 8.210 nan 0.000 0.401 96 R N 0.919 121.424 120.500 0.008 0.000 2.096 96 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 96 R C 2.467 178.773 176.300 0.010 0.000 1.139 96 R CA 1.746 57.852 56.100 0.011 0.000 0.952 96 R CB -0.739 29.572 30.300 0.017 0.000 0.854 96 R HN 0.470 nan 8.270 nan 0.000 0.436 97 A N 0.345 123.171 122.820 0.009 0.000 1.972 97 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 97 A C 2.071 179.655 177.584 0.001 0.000 1.169 97 A CA 1.277 53.317 52.037 0.005 0.000 0.635 97 A CB -0.391 18.607 19.000 -0.004 0.000 0.810 97 A HN 0.222 nan 8.150 nan 0.000 0.446 98 L N -0.949 120.274 121.223 0.000 0.000 2.202 98 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 98 L C 2.840 179.709 176.870 -0.001 0.000 1.083 98 L CA 1.049 55.888 54.840 -0.001 0.000 0.790 98 L CB -0.551 41.507 42.059 -0.001 0.000 0.942 98 L HN 0.527 nan 8.230 nan 0.000 0.452 99 Q N 0.596 120.396 119.800 -0.000 0.000 2.112 99 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 99 Q C 2.216 178.217 176.000 0.002 0.000 0.987 99 Q CA 1.900 57.703 55.803 -0.000 0.000 0.858 99 Q CB -0.605 28.134 28.738 0.000 0.000 0.905 99 Q HN 0.471 nan 8.270 nan 0.000 0.420 100 A N 0.963 123.785 122.820 0.004 0.000 1.970 100 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 100 A C 2.019 179.606 177.584 0.005 0.000 1.170 100 A CA 0.888 52.928 52.037 0.005 0.000 0.645 100 A CB -0.424 18.581 19.000 0.008 0.000 0.816 100 A HN 0.316 nan 8.150 nan 0.000 0.447 101 S N -0.321 115.381 115.700 0.003 0.000 2.988 101 S HA 0.255 4.725 4.470 -0.000 0.000 0.237 101 S C 1.325 175.927 174.600 0.003 0.000 0.989 101 S CA 1.142 59.343 58.200 0.002 0.000 1.054 101 S CB -1.319 61.880 63.200 -0.002 0.000 0.818 101 S HN 1.755 nan 8.310 nan 0.000 0.526 102 G N 0.202 109.004 108.800 0.004 0.000 2.162 102 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 102 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 102 G C -0.090 174.813 174.900 0.006 0.000 0.976 102 G CA 0.393 45.496 45.100 0.005 0.000 0.655 102 G HN 0.573 nan 8.290 nan 0.000 0.533 103 L N 1.416 122.642 121.223 0.004 0.000 2.377 103 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 103 L C 0.470 177.341 176.870 0.001 0.000 0.991 103 L CA -1.081 53.762 54.840 0.004 0.000 0.851 103 L CB 1.745 43.807 42.059 0.005 0.000 1.218 103 L HN 0.316 nan 8.230 nan 0.000 0.420 104 Q N 4.288 124.088 119.800 0.001 0.000 2.297 104 Q HA 0.202 4.542 4.340 -0.000 0.000 0.267 104 Q C -0.481 175.515 176.000 -0.005 0.000 1.006 104 Q CA -0.363 55.439 55.803 -0.001 0.000 0.896 104 Q CB 1.558 30.296 28.738 -0.001 0.000 1.186 104 Q HN 0.456 nan 8.270 nan 0.000 0.392 105 V N 1.972 121.882 119.914 -0.008 0.000 2.614 105 V HA 0.186 4.306 4.120 -0.000 0.000 0.291 105 V C 0.954 177.038 176.094 -0.016 0.000 1.049 105 V CA -0.346 61.946 62.300 -0.014 0.000 1.038 105 V CB 0.549 32.363 31.823 -0.015 0.000 0.980 105 V HN 0.852 nan 8.190 nan 0.000 0.481 106 K N 2.718 123.105 120.400 -0.022 0.000 2.020 106 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 106 K C 0.798 177.384 176.600 -0.024 0.000 1.038 106 K CA 1.407 57.681 56.287 -0.022 0.000 0.947 106 K CB 0.026 32.511 32.500 -0.025 0.000 0.744 106 K HN 0.975 nan 8.250 nan 0.000 0.442 107 S N -0.882 114.798 115.700 -0.033 0.000 2.661 107 S HA 0.429 4.899 4.470 -0.000 0.000 0.285 107 S C 0.035 174.611 174.600 -0.040 0.000 1.138 107 S CA -0.814 57.366 58.200 -0.033 0.000 0.855 107 S CB 1.382 64.560 63.200 -0.036 0.000 1.136 107 S HN 0.049 nan 8.310 nan 0.000 0.484 108 I N 1.114 121.663 120.570 -0.035 0.000 3.974 108 I HA 0.209 4.379 4.170 -0.000 0.000 0.334 108 I C -0.103 175.991 176.117 -0.039 0.000 1.437 108 I CA -0.060 61.220 61.300 -0.034 0.000 1.113 108 I CB 0.342 38.330 38.000 -0.021 0.000 1.063 108 I HN 0.519 nan 8.210 nan 0.000 0.400 109 V N 1.738 121.624 119.914 -0.047 0.000 3.005 109 V HA -0.195 3.925 4.120 -0.000 0.000 0.287 109 V C 0.423 176.489 176.094 -0.047 0.000 1.344 109 V CA 0.842 63.114 62.300 -0.047 0.000 1.410 109 V CB -0.029 31.758 31.823 -0.060 0.000 0.913 109 V HN 0.330 nan 8.190 nan 0.000 0.525 110 D N 1.764 122.145 120.400 -0.032 0.000 2.527 110 D HA 0.419 5.059 4.640 -0.000 0.000 0.233 110 D C -1.222 175.067 176.300 -0.019 0.000 1.063 110 D CA -0.488 53.499 54.000 -0.022 0.000 0.880 110 D CB 2.347 43.141 40.800 -0.009 0.000 1.457 110 D HN 0.730 nan 8.370 nan 0.000 0.475 111 D N 1.250 121.643 120.400 -0.013 0.000 2.552 111 D HA 0.202 4.842 4.640 -0.000 0.000 0.285 111 D C -1.185 175.107 176.300 -0.013 0.000 1.206 111 D CA -0.267 53.727 54.000 -0.010 0.000 0.826 111 D CB 0.569 41.368 40.800 -0.002 0.000 1.179 111 D HN -0.004 nan 8.370 nan 0.000 0.508 112 T N 3.713 118.262 114.554 -0.009 0.000 2.782 112 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 112 T C -2.162 172.527 174.700 -0.019 0.000 0.944 112 T CA -1.204 60.891 62.100 -0.009 0.000 1.001 112 T CB 1.018 69.891 68.868 0.009 0.000 0.932 112 T HN 0.237 nan 8.240 nan 0.000 0.524 113 P HA 0.111 nan 4.420 nan 0.000 0.263 113 P C -0.352 176.914 177.300 -0.058 0.000 1.276 113 P CA -0.159 62.911 63.100 -0.049 0.000 0.986 113 P CB 0.341 32.007 31.700 -0.057 0.000 1.105 114 V N 6.635 126.507 119.914 -0.071 0.000 2.333 114 V HA 0.378 4.498 4.120 -0.000 0.000 0.274 114 V C -2.133 173.836 176.094 -0.209 0.000 1.028 114 V CA -1.885 60.362 62.300 -0.088 0.000 0.851 114 V CB 0.712 32.511 31.823 -0.039 0.000 1.000 114 V HN 0.389 nan 8.190 nan 0.000 0.456 115 P HA 0.481 nan 4.420 nan 0.000 0.278 115 P C -0.231 176.866 177.300 -0.339 0.000 1.266 115 P CA -0.413 62.484 63.100 -0.339 0.000 0.807 115 P CB 0.462 32.052 31.700 -0.183 0.000 1.094 116 H N 0.818 119.881 119.070 -0.011 0.000 2.610 116 H HA 0.157 4.713 4.556 0.000 0.000 0.302 116 H C -0.252 175.071 175.328 -0.009 0.000 1.063 116 H CA -0.154 55.891 56.048 -0.006 0.000 1.159 116 H CB -0.869 28.890 29.762 -0.005 0.000 1.427 116 H HN 0.398 nan 8.280 nan 0.000 0.553 117 N N 0.624 119.337 118.700 0.021 0.000 2.753 117 N HA -0.112 4.628 4.740 -0.000 0.000 0.252 117 N C 1.119 176.632 175.510 0.005 0.000 1.071 117 N CA 0.726 53.779 53.050 0.004 0.000 0.690 117 N CB -1.330 37.172 38.487 0.025 0.000 0.906 117 N HN 0.644 nan 8.380 nan 0.000 0.552 118 G N -1.073 107.719 108.800 -0.013 0.000 2.709 118 G HA2 0.046 4.006 3.960 -0.000 0.000 0.208 118 G HA3 0.046 4.006 3.960 -0.000 0.000 0.208 118 G C 0.616 175.499 174.900 -0.028 0.000 1.129 118 G CA 0.525 45.620 45.100 -0.008 0.000 0.793 118 G HN 0.551 nan 8.290 nan 0.000 0.524 119 C N 2.491 121.758 119.300 -0.055 0.000 2.281 119 C HA 0.538 4.998 4.460 -0.000 0.000 0.336 119 C C 1.158 176.106 174.990 -0.070 0.000 1.217 119 C CA -1.264 57.714 59.018 -0.067 0.000 1.730 119 C CB -1.018 26.664 27.740 -0.096 0.000 2.338 119 C HN 0.439 nan 8.230 nan 0.000 0.521 120 R N 7.008 127.482 120.500 -0.044 0.000 2.770 120 R HA 0.056 4.396 4.340 -0.000 0.000 0.361 120 R C -1.644 174.630 176.300 -0.044 0.000 0.860 120 R CA -0.444 55.638 56.100 -0.030 0.000 1.071 120 R CB 0.355 30.646 30.300 -0.014 0.000 0.907 120 R HN 0.639 nan 8.270 nan 0.000 0.403 121 P HA -0.002 nan 4.420 nan 0.000 0.267 121 P C -0.831 176.487 177.300 0.029 0.000 1.205 121 P CA -0.092 62.963 63.100 -0.075 0.000 0.765 121 P CB 0.728 32.403 31.700 -0.041 0.000 0.828 122 K N 2.567 123.000 120.400 0.055 0.000 2.159 122 K HA 0.038 4.358 4.320 -0.000 0.000 0.242 122 K C 1.429 178.116 176.600 0.143 0.000 1.043 122 K CA -0.326 56.015 56.287 0.091 0.000 0.856 122 K CB 0.470 33.025 32.500 0.090 0.000 1.072 122 K HN 0.144 nan 8.250 nan 0.000 0.514 123 K N 0.279 120.737 120.400 0.097 0.000 2.097 123 K HA -0.299 4.021 4.320 -0.000 0.000 0.214 123 K C 2.050 178.700 176.600 0.084 0.000 1.052 123 K CA 2.029 58.361 56.287 0.076 0.000 0.932 123 K CB -0.105 32.421 32.500 0.044 0.000 0.716 123 K HN 0.532 nan 8.250 nan 0.000 0.455 124 K N -0.014 120.444 120.400 0.098 0.000 2.074 124 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 124 K C 1.888 178.428 176.600 -0.100 0.000 1.048 124 K CA 1.705 57.974 56.287 -0.029 0.000 0.926 124 K CB -0.211 32.226 32.500 -0.105 0.000 0.713 124 K HN 0.167 nan 8.250 nan 0.000 0.444 125 F N 0.834 120.785 119.950 0.001 0.000 2.743 125 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 125 F C 1.455 177.256 175.800 0.002 0.000 1.131 125 F CA 0.145 58.148 58.000 0.004 0.000 1.426 125 F CB 0.006 39.013 39.000 0.011 0.000 1.116 125 F HN -0.187 nan 8.300 nan 0.000 0.583 126 R N 0.000 120.599 120.500 0.164 0.000 2.786 126 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 126 R CA 0.000 56.156 56.100 0.093 0.000 0.921 126 R CB 0.000 30.344 30.300 0.074 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535