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 3huy_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 0.000 176.547 176.600 -0.089 0.000 0.988 11 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 11 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 12 R N 2.466 122.952 120.500 -0.024 0.000 2.573 12 R HA 0.339 4.679 4.340 -0.000 0.000 0.272 12 R C -1.089 175.224 176.300 0.021 0.000 1.009 12 R CA 0.111 56.210 56.100 -0.003 0.000 1.059 12 R CB 1.414 31.735 30.300 0.034 0.000 1.112 12 R HN 0.305 nan 8.270 nan 0.000 0.517 13 Q N 1.246 121.062 119.800 0.027 0.000 2.365 13 Q HA 0.402 4.742 4.340 -0.000 0.000 0.269 13 Q C -0.971 175.081 176.000 0.086 0.000 1.061 13 Q CA -1.033 54.815 55.803 0.074 0.000 0.816 13 Q CB 2.740 31.486 28.738 0.014 0.000 1.325 13 Q HN 0.453 nan 8.270 nan 0.000 0.446 14 V N -0.365 119.620 119.914 0.118 0.000 2.435 14 V HA 0.584 4.704 4.120 -0.000 0.000 0.290 14 V C 0.641 176.773 176.094 0.063 0.000 1.030 14 V CA -0.384 61.962 62.300 0.077 0.000 0.881 14 V CB 0.868 32.736 31.823 0.074 0.000 0.983 14 V HN 0.992 nan 8.190 nan 0.000 0.445 15 A N 3.376 126.220 122.820 0.040 0.000 1.832 15 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 15 A C 1.416 179.015 177.584 0.024 0.000 1.200 15 A CA 1.638 53.693 52.037 0.030 0.000 0.610 15 A CB -0.323 18.689 19.000 0.019 0.000 0.842 15 A HN 0.937 nan 8.150 nan 0.000 0.444 16 S N -2.537 113.172 115.700 0.016 0.000 2.513 16 S HA 0.621 5.091 4.470 -0.000 0.000 0.299 16 S C 0.185 174.785 174.600 0.001 0.000 1.087 16 S CA -0.045 58.158 58.200 0.005 0.000 1.012 16 S CB 1.563 64.762 63.200 -0.001 0.000 1.044 16 S HN 0.828 nan 8.310 nan 0.000 0.485 17 G N 2.319 111.111 108.800 -0.012 0.000 3.382 17 G HA2 0.619 4.579 3.960 -0.000 0.000 0.183 17 G HA3 0.619 4.579 3.960 -0.000 0.000 0.183 17 G C -0.951 173.915 174.900 -0.058 0.000 1.246 17 G CA -0.560 44.527 45.100 -0.022 0.000 0.828 17 G HN 0.769 nan 8.290 nan 0.000 0.728 18 R N -0.450 119.993 120.500 -0.094 0.000 2.792 18 R HA 0.533 4.873 4.340 -0.000 0.000 0.285 18 R C -1.527 174.607 176.300 -0.277 0.000 1.207 18 R CA -0.332 55.646 56.100 -0.203 0.000 1.091 18 R CB 1.007 31.166 30.300 -0.235 0.000 1.263 18 R HN 0.791 nan 8.270 nan 0.000 0.403 19 A N 4.326 127.000 122.820 -0.243 0.000 2.276 19 A HA 0.533 4.854 4.320 -0.000 0.000 0.316 19 A C -1.325 176.129 177.584 -0.217 0.000 1.229 19 A CA -0.359 51.583 52.037 -0.159 0.000 0.851 19 A CB 0.369 19.333 19.000 -0.059 0.000 1.165 19 A HN 0.633 nan 8.150 nan 0.000 0.513 20 Y N 1.694 122.004 120.300 0.016 0.000 2.320 20 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 20 Y C 0.096 176.021 175.900 0.041 0.000 1.055 20 Y CA -0.221 57.893 58.100 0.024 0.000 1.143 20 Y CB 1.353 39.823 38.460 0.016 0.000 1.193 20 Y HN 0.537 nan 8.280 nan 0.000 0.477 21 I N 3.043 123.733 120.570 0.200 0.000 2.377 21 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 21 I C -0.919 175.304 176.117 0.177 0.000 0.987 21 I CA -0.568 60.816 61.300 0.139 0.000 1.185 21 I CB 0.913 38.950 38.000 0.061 0.000 1.341 21 I HN 0.557 nan 8.210 nan 0.000 0.455 22 H N 5.628 124.721 119.070 0.039 0.000 2.800 22 H HA 0.803 5.359 4.556 -0.000 0.000 0.322 22 H C -1.106 174.217 175.328 -0.007 0.000 0.979 22 H CA -0.588 55.466 56.048 0.011 0.000 1.277 22 H CB 1.351 31.114 29.762 0.002 0.000 1.484 22 H HN 0.583 nan 8.280 nan 0.000 0.512 23 A N 4.320 126.967 122.820 -0.289 0.000 2.310 23 A HA 0.510 4.830 4.320 -0.000 0.000 0.304 23 A C -0.001 177.399 177.584 -0.306 0.000 1.231 23 A CA -0.290 51.611 52.037 -0.226 0.000 0.799 23 A CB 0.997 19.889 19.000 -0.179 0.000 1.162 23 A HN 0.674 nan 8.150 nan 0.000 0.486 24 S N 1.375 116.967 115.700 -0.179 0.000 2.337 24 S HA 0.576 5.046 4.470 -0.000 0.000 0.258 24 S C 0.471 175.035 174.600 -0.061 0.000 1.178 24 S CA 0.259 58.428 58.200 -0.052 0.000 1.023 24 S CB 0.218 63.474 63.200 0.092 0.000 1.136 24 S HN 0.621 nan 8.310 nan 0.000 0.458 25 Y N -0.255 120.031 120.300 -0.024 0.000 2.441 25 Y HA 0.474 5.024 4.550 -0.000 0.000 0.266 25 Y C 1.644 177.552 175.900 0.013 0.000 1.093 25 Y CA -0.481 57.615 58.100 -0.007 0.000 1.246 25 Y CB 0.094 38.556 38.460 0.003 0.000 1.262 25 Y HN 0.447 nan 8.280 nan 0.000 0.518 26 N N 0.080 118.903 118.700 0.205 0.000 2.205 26 N HA 0.094 4.834 4.740 -0.000 0.000 0.201 26 N C -0.175 175.399 175.510 0.106 0.000 1.128 26 N CA 0.384 53.514 53.050 0.133 0.000 0.867 26 N CB 0.671 39.226 38.487 0.114 0.000 0.996 26 N HN 0.206 nan 8.380 nan 0.000 0.503 27 N N -0.381 118.378 118.700 0.099 0.000 3.356 27 N HA 0.214 4.954 4.740 -0.000 0.000 0.246 27 N C -1.947 173.603 175.510 0.067 0.000 1.480 27 N CA -0.080 53.022 53.050 0.087 0.000 0.877 27 N CB 1.129 39.679 38.487 0.105 0.000 1.431 27 N HN -0.222 nan 8.380 nan 0.000 0.500 28 T N 1.067 115.665 114.554 0.074 0.000 3.223 28 T HA 0.307 4.657 4.350 -0.000 0.000 0.334 28 T C -0.763 174.002 174.700 0.108 0.000 0.940 28 T CA -0.332 61.807 62.100 0.065 0.000 1.272 28 T CB 0.065 68.942 68.868 0.015 0.000 0.982 28 T HN 0.471 nan 8.240 nan 0.000 0.512 29 I N 4.083 124.751 120.570 0.164 0.000 2.428 29 I HA 0.656 4.826 4.170 -0.000 0.000 0.289 29 I C -0.288 175.935 176.117 0.176 0.000 1.019 29 I CA -0.552 60.851 61.300 0.172 0.000 1.351 29 I CB 0.827 38.893 38.000 0.110 0.000 1.412 29 I HN 0.417 nan 8.210 nan 0.000 0.513 30 V N 3.757 123.779 119.914 0.181 0.000 2.524 30 V HA 0.648 4.768 4.120 -0.000 0.000 0.297 30 V C -0.466 175.748 176.094 0.199 0.000 1.035 30 V CA -0.276 62.123 62.300 0.165 0.000 0.867 30 V CB 0.846 32.736 31.823 0.113 0.000 1.004 30 V HN 0.885 nan 8.190 nan 0.000 0.426 31 T N 6.489 121.162 114.554 0.197 0.000 2.829 31 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 31 T C -0.312 174.514 174.700 0.211 0.000 0.999 31 T CA -0.599 61.633 62.100 0.220 0.000 0.983 31 T CB 1.120 70.081 68.868 0.154 0.000 0.968 31 T HN 1.078 nan 8.240 nan 0.000 0.446 32 I N 3.115 123.774 120.570 0.148 0.000 2.392 32 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 32 I C 0.307 176.477 176.117 0.088 0.000 0.985 32 I CA -0.672 60.682 61.300 0.090 0.000 1.221 32 I CB 1.664 39.677 38.000 0.022 0.000 1.366 32 I HN 0.679 nan 8.210 nan 0.000 0.467 33 T N 0.937 115.548 114.554 0.094 0.000 2.927 33 T HA 0.472 4.822 4.350 -0.000 0.000 0.286 33 T C -0.201 174.522 174.700 0.037 0.000 1.040 33 T CA -0.655 61.501 62.100 0.093 0.000 1.010 33 T CB 1.853 70.847 68.868 0.211 0.000 1.177 33 T HN 0.787 nan 8.240 nan 0.000 0.546 34 D N -0.105 120.320 120.400 0.042 0.000 2.469 34 D HA 0.325 4.965 4.640 -0.000 0.000 0.278 34 D C -1.951 174.366 176.300 0.027 0.000 1.231 34 D CA -1.962 52.057 54.000 0.031 0.000 1.075 34 D CB -0.698 40.125 40.800 0.038 0.000 1.121 34 D HN 0.292 nan 8.370 nan 0.000 0.571 35 P HA 0.056 nan 4.420 nan 0.000 0.237 35 P C 0.040 177.355 177.300 0.026 0.000 1.178 35 P CA 0.828 63.939 63.100 0.017 0.000 0.766 35 P CB 0.229 31.938 31.700 0.015 0.000 0.876 36 D N -1.734 118.688 120.400 0.036 0.000 2.269 36 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 36 D C 1.813 178.149 176.300 0.060 0.000 0.962 36 D CA 1.521 55.545 54.000 0.039 0.000 0.884 36 D CB -0.353 40.467 40.800 0.033 0.000 1.023 36 D HN 0.182 nan 8.370 nan 0.000 0.484 37 G N -0.380 108.468 108.800 0.079 0.000 3.259 37 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 37 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 37 G C -0.105 174.855 174.900 0.100 0.000 0.993 37 G CA -0.581 44.597 45.100 0.131 0.000 0.836 37 G HN 0.050 nan 8.290 nan 0.000 0.514 38 N N 2.813 121.546 118.700 0.056 0.000 2.447 38 N HA 0.260 5.000 4.740 -0.000 0.000 0.263 38 N C -2.774 172.761 175.510 0.042 0.000 1.226 38 N CA -0.266 52.804 53.050 0.034 0.000 0.906 38 N CB 0.900 39.403 38.487 0.027 0.000 1.060 38 N HN 0.139 nan 8.380 nan 0.000 0.468 39 P HA 0.053 nan 4.420 nan 0.000 0.263 39 P C 0.658 177.959 177.300 0.002 0.000 1.195 39 P CA -0.067 63.056 63.100 0.038 0.000 0.762 39 P CB 0.625 32.341 31.700 0.027 0.000 0.799 40 I N 1.123 121.666 120.570 -0.046 0.000 3.462 40 I HA 0.128 4.298 4.170 -0.000 0.000 0.290 40 I C 1.071 176.986 176.117 -0.337 0.000 1.236 40 I CA 1.288 62.457 61.300 -0.219 0.000 1.418 40 I CB -0.448 37.408 38.000 -0.241 0.000 1.102 40 I HN 0.353 nan 8.210 nan 0.000 0.441 41 T N 0.149 114.634 114.554 -0.115 0.000 2.669 41 T HA 0.396 4.746 4.350 -0.000 0.000 0.305 41 T C -2.356 172.426 174.700 0.137 0.000 1.838 41 T CA -0.613 61.444 62.100 -0.072 0.000 0.978 41 T CB 1.247 69.978 68.868 -0.229 0.000 1.851 41 T HN 0.241 nan 8.240 nan 0.000 0.503 42 W N 0.275 121.538 121.300 -0.062 0.000 3.059 42 W HA 0.783 5.443 4.660 -0.000 0.000 0.329 42 W C -1.606 174.901 176.519 -0.020 0.000 1.246 42 W CA -0.631 56.694 57.345 -0.033 0.000 1.190 42 W CB 0.676 30.118 29.460 -0.031 0.000 1.423 42 W HN 0.854 nan 8.180 nan 0.000 0.571 43 S N 0.842 116.661 115.700 0.199 0.000 2.656 43 S HA 0.819 5.289 4.470 -0.000 0.000 0.273 43 S C -1.076 173.687 174.600 0.271 0.000 1.168 43 S CA 0.210 58.426 58.200 0.026 0.000 0.817 43 S CB 1.501 64.667 63.200 -0.058 0.000 1.146 43 S HN 1.361 nan 8.310 nan 0.000 0.475 44 S N 0.061 115.869 115.700 0.181 0.000 2.615 44 S HA 0.527 4.997 4.470 -0.000 0.000 0.268 44 S C 1.025 175.697 174.600 0.119 0.000 1.146 44 S CA -0.098 58.217 58.200 0.191 0.000 0.818 44 S CB 0.409 63.784 63.200 0.291 0.000 1.111 44 S HN 1.451 nan 8.310 nan 0.000 0.465 45 G N 0.523 109.382 108.800 0.099 0.000 2.517 45 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.222 45 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.222 45 G C 1.166 176.144 174.900 0.130 0.000 1.109 45 G CA 1.211 46.361 45.100 0.084 0.000 0.746 45 G HN 1.372 nan 8.290 nan 0.000 0.576 46 G N 0.050 108.932 108.800 0.137 0.000 2.492 46 G HA2 0.048 4.008 3.960 -0.000 0.000 0.214 46 G HA3 0.048 4.008 3.960 -0.000 0.000 0.214 46 G C 1.429 176.391 174.900 0.102 0.000 1.147 46 G CA 0.915 46.094 45.100 0.132 0.000 0.809 46 G HN 0.475 nan 8.290 nan 0.000 0.533 47 V N 0.722 120.689 119.914 0.089 0.000 3.611 47 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 47 V C 0.782 176.867 176.094 -0.015 0.000 1.247 47 V CA -0.135 62.162 62.300 -0.006 0.000 1.198 47 V CB -1.127 30.608 31.823 -0.147 0.000 0.977 47 V HN 0.085 nan 8.190 nan 0.000 0.445 48 I N 0.677 121.273 120.570 0.043 0.000 3.786 48 I HA 0.550 4.720 4.170 -0.000 0.000 0.267 48 I C 1.535 177.704 176.117 0.086 0.000 1.209 48 I CA -0.189 61.147 61.300 0.061 0.000 1.157 48 I CB 0.639 38.692 38.000 0.089 0.000 1.399 48 I HN 0.108 nan 8.210 nan 0.000 0.502 49 G N 0.314 109.191 108.800 0.128 0.000 3.562 49 G HA2 0.255 4.215 3.960 -0.000 0.000 0.279 49 G HA3 0.255 4.215 3.960 -0.000 0.000 0.279 49 G C -0.838 173.928 174.900 -0.223 0.000 1.314 49 G CA 0.330 45.415 45.100 -0.025 0.000 1.189 49 G HN 0.306 nan 8.290 nan 0.000 0.562 50 Y N -0.174 120.150 120.300 0.039 0.000 2.457 50 Y HA 0.514 5.064 4.550 -0.000 0.000 0.343 50 Y C 0.073 176.002 175.900 0.048 0.000 0.994 50 Y CA -1.248 56.882 58.100 0.051 0.000 1.031 50 Y CB 2.382 40.880 38.460 0.064 0.000 1.246 50 Y HN 0.189 nan 8.280 nan 0.000 0.449 51 K N 1.340 121.841 120.400 0.169 0.000 2.527 51 K HA 0.892 5.212 4.320 -0.000 0.000 0.260 51 K C -0.121 176.551 176.600 0.120 0.000 0.937 51 K CA -0.421 55.940 56.287 0.124 0.000 0.826 51 K CB 2.560 35.104 32.500 0.074 0.000 1.359 51 K HN 0.904 nan 8.250 nan 0.000 0.434 52 G N 1.167 110.030 108.800 0.104 0.000 2.594 52 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 52 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 52 G C 0.485 175.444 174.900 0.098 0.000 1.163 52 G CA 0.139 45.294 45.100 0.091 0.000 1.074 52 G HN 1.081 nan 8.290 nan 0.000 0.589 53 S N -0.023 115.735 115.700 0.097 0.000 2.524 53 S HA 0.174 4.644 4.470 -0.000 0.000 0.216 53 S C 1.842 176.502 174.600 0.100 0.000 0.987 53 S CA 1.014 59.268 58.200 0.091 0.000 0.909 53 S CB 0.216 63.461 63.200 0.076 0.000 0.781 53 S HN 0.634 nan 8.310 nan 0.000 0.521 54 R N 1.600 122.186 120.500 0.142 0.000 2.280 54 R HA 0.162 4.502 4.340 -0.000 0.000 0.207 54 R C 1.788 178.141 176.300 0.087 0.000 1.043 54 R CA 0.729 56.925 56.100 0.160 0.000 1.006 54 R CB -0.095 30.459 30.300 0.423 0.000 0.885 54 R HN 0.459 nan 8.270 nan 0.000 0.467 55 K N -0.602 119.869 120.400 0.119 0.000 2.217 55 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 55 K C 1.676 178.302 176.600 0.044 0.000 1.051 55 K CA 1.176 57.517 56.287 0.089 0.000 0.952 55 K CB 0.175 32.742 32.500 0.111 0.000 0.736 55 K HN 0.182 nan 8.250 nan 0.000 0.453 56 G N 1.579 110.412 108.800 0.055 0.000 3.181 56 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.219 56 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.219 56 G C 0.075 174.988 174.900 0.021 0.000 1.182 56 G CA -0.138 44.991 45.100 0.049 0.000 0.791 56 G HN 0.068 nan 8.290 nan 0.000 0.537 57 T N 2.432 116.981 114.554 -0.009 0.000 2.889 57 T HA 0.275 4.625 4.350 -0.000 0.000 0.291 57 T C -0.954 173.727 174.700 -0.032 0.000 0.995 57 T CA -1.096 60.991 62.100 -0.022 0.000 1.092 57 T CB 2.430 71.264 68.868 -0.057 0.000 0.954 57 T HN -0.057 nan 8.240 nan 0.000 0.506 58 P HA -0.229 nan 4.420 nan 0.000 0.214 58 P C 1.325 178.620 177.300 -0.009 0.000 1.163 58 P CA 1.378 64.473 63.100 -0.008 0.000 0.889 58 P CB -0.082 31.624 31.700 0.009 0.000 0.790 59 Y N 1.274 121.507 120.300 -0.113 0.000 2.228 59 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 59 Y C 2.475 178.268 175.900 -0.177 0.000 1.178 59 Y CA 1.672 59.691 58.100 -0.134 0.000 1.202 59 Y CB -1.172 37.192 38.460 -0.159 0.000 0.974 59 Y HN -0.023 nan 8.280 nan 0.000 0.527 60 A N 0.516 123.151 122.820 -0.308 0.000 1.841 60 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 60 A C 2.477 179.919 177.584 -0.237 0.000 1.195 60 A CA 1.933 53.748 52.037 -0.369 0.000 0.611 60 A CB -1.620 17.231 19.000 -0.248 0.000 0.835 60 A HN 0.604 nan 8.150 nan 0.000 0.443 61 A N -0.842 121.896 122.820 -0.137 0.000 2.032 61 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 61 A C 2.132 179.652 177.584 -0.106 0.000 1.165 61 A CA 1.987 53.974 52.037 -0.082 0.000 0.645 61 A CB -0.564 18.405 19.000 -0.052 0.000 0.807 61 A HN 0.732 nan 8.150 nan 0.000 0.453 62 Q N -0.304 119.398 119.800 -0.164 0.000 1.941 62 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 62 Q C 1.917 177.798 176.000 -0.198 0.000 0.982 62 Q CA 1.562 57.267 55.803 -0.162 0.000 0.839 62 Q CB -0.295 28.338 28.738 -0.175 0.000 0.904 62 Q HN 0.621 nan 8.270 nan 0.000 0.427 63 L N 0.592 121.605 121.223 -0.349 0.000 2.263 63 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 63 L C 2.451 179.239 176.870 -0.138 0.000 1.111 63 L CA 0.841 55.520 54.840 -0.268 0.000 0.773 63 L CB -0.627 41.221 42.059 -0.351 0.000 0.906 63 L HN 0.384 nan 8.230 nan 0.000 0.439 64 A N 0.172 122.923 122.820 -0.115 0.000 1.841 64 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 64 A C 2.541 180.105 177.584 -0.033 0.000 1.195 64 A CA 1.579 53.587 52.037 -0.048 0.000 0.611 64 A CB -0.833 18.158 19.000 -0.015 0.000 0.835 64 A HN 0.364 nan 8.150 nan 0.000 0.443 65 A N -0.457 122.343 122.820 -0.033 0.000 2.076 65 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 65 A C 2.072 179.640 177.584 -0.027 0.000 1.160 65 A CA 1.470 53.495 52.037 -0.020 0.000 0.653 65 A CB -0.626 18.362 19.000 -0.021 0.000 0.801 65 A HN 0.500 nan 8.150 nan 0.000 0.455 66 L N -1.152 120.045 121.223 -0.043 0.000 2.156 66 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 66 L C 2.205 179.055 176.870 -0.033 0.000 1.095 66 L CA 1.415 56.233 54.840 -0.038 0.000 0.770 66 L CB -0.385 41.644 42.059 -0.049 0.000 0.914 66 L HN 0.338 nan 8.230 nan 0.000 0.439 67 D N 0.092 120.467 120.400 -0.042 0.000 2.201 67 D HA -0.025 4.615 4.640 -0.000 0.000 0.209 67 D C 2.183 178.454 176.300 -0.048 0.000 0.961 67 D CA 1.081 55.052 54.000 -0.048 0.000 0.861 67 D CB 0.312 41.073 40.800 -0.066 0.000 0.997 67 D HN 0.116 nan 8.370 nan 0.000 0.486 68 A N 0.903 123.703 122.820 -0.034 0.000 1.908 68 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 68 A C 2.331 179.905 177.584 -0.017 0.000 1.181 68 A CA 2.468 54.494 52.037 -0.018 0.000 0.627 68 A CB -0.943 18.068 19.000 0.018 0.000 0.818 68 A HN 0.305 nan 8.150 nan 0.000 0.445 69 A N -0.290 122.521 122.820 -0.014 0.000 1.832 69 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 69 A C 2.120 179.700 177.584 -0.006 0.000 1.200 69 A CA 1.998 54.029 52.037 -0.009 0.000 0.610 69 A CB -0.654 18.340 19.000 -0.010 0.000 0.842 69 A HN 0.528 nan 8.150 nan 0.000 0.444 70 K N -0.026 120.368 120.400 -0.011 0.000 2.077 70 K HA -0.257 4.063 4.320 -0.000 0.000 0.213 70 K C 1.896 178.499 176.600 0.005 0.000 1.051 70 K CA 2.186 58.470 56.287 -0.005 0.000 0.929 70 K CB -0.202 32.290 32.500 -0.014 0.000 0.715 70 K HN 0.467 nan 8.250 nan 0.000 0.451 71 K N -0.695 119.700 120.400 -0.009 0.000 2.296 71 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 71 K C 1.919 178.545 176.600 0.043 0.000 1.048 71 K CA 0.758 57.049 56.287 0.007 0.000 0.966 71 K CB 0.135 32.602 32.500 -0.055 0.000 0.754 71 K HN 0.223 nan 8.250 nan 0.000 0.466 72 A N 1.077 123.907 122.820 0.017 0.000 1.935 72 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 72 A C 1.786 179.423 177.584 0.089 0.000 1.178 72 A CA 0.706 52.762 52.037 0.031 0.000 0.640 72 A CB -0.241 18.760 19.000 0.002 0.000 0.825 72 A HN 0.153 nan 8.150 nan 0.000 0.447 73 M N -0.021 119.614 119.600 0.058 0.000 2.752 73 M HA 0.077 4.557 4.480 -0.000 0.000 0.214 73 M C 1.423 177.762 176.300 0.065 0.000 1.123 73 M CA 0.619 55.950 55.300 0.052 0.000 1.017 73 M CB -0.185 32.432 32.600 0.027 0.000 1.785 73 M HN 0.511 nan 8.290 nan 0.000 0.499 74 A N -1.538 121.352 122.820 0.118 0.000 2.138 74 A HA 0.127 4.447 4.320 -0.000 0.000 0.203 74 A C 0.779 178.426 177.584 0.105 0.000 1.286 74 A CA 0.021 52.121 52.037 0.105 0.000 0.929 74 A CB 0.203 19.283 19.000 0.133 0.000 0.975 74 A HN 0.431 nan 8.150 nan 0.000 0.480 75 Y N 1.066 121.364 120.300 -0.003 0.000 2.718 75 Y HA 0.393 4.943 4.550 -0.000 0.000 0.322 75 Y C 1.461 177.362 175.900 0.002 0.000 1.122 75 Y CA -0.383 57.718 58.100 0.002 0.000 1.348 75 Y CB -0.298 38.166 38.460 0.007 0.000 1.174 75 Y HN 0.397 nan 8.280 nan 0.000 0.523 76 G N 1.369 110.225 108.800 0.094 0.000 2.372 76 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.297 76 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.297 76 G C -0.052 174.889 174.900 0.067 0.000 1.005 76 G CA 0.004 45.138 45.100 0.056 0.000 1.173 76 G HN 0.249 nan 8.290 nan 0.000 0.511 77 M N 0.315 119.957 119.600 0.069 0.000 2.180 77 M HA 0.458 4.938 4.480 -0.000 0.000 0.358 77 M C 1.017 177.333 176.300 0.028 0.000 1.233 77 M CA -0.376 54.954 55.300 0.050 0.000 1.114 77 M CB 1.148 33.775 32.600 0.045 0.000 1.594 77 M HN 0.311 nan 8.290 nan 0.000 0.467 78 Q N 1.743 121.554 119.800 0.019 0.000 2.339 78 Q HA 0.373 4.713 4.340 -0.000 0.000 0.193 78 Q C -0.210 175.792 176.000 0.002 0.000 0.998 78 Q CA 0.750 56.559 55.803 0.010 0.000 0.847 78 Q CB 0.061 28.804 28.738 0.008 0.000 0.988 78 Q HN 0.826 nan 8.270 nan 0.000 0.558 79 S N -0.127 115.572 115.700 -0.003 0.000 2.599 79 S HA 0.779 5.249 4.470 -0.000 0.000 0.287 79 S C -0.368 174.220 174.600 -0.020 0.000 1.105 79 S CA -0.669 57.524 58.200 -0.011 0.000 0.899 79 S CB 2.092 65.286 63.200 -0.011 0.000 1.100 79 S HN 0.211 nan 8.310 nan 0.000 0.482 80 V N -1.943 117.952 119.914 -0.032 0.000 3.204 80 V HA 0.687 4.807 4.120 -0.000 0.000 0.298 80 V C -2.170 173.885 176.094 -0.066 0.000 1.328 80 V CA -1.224 61.045 62.300 -0.052 0.000 1.035 80 V CB 1.590 33.377 31.823 -0.060 0.000 1.095 80 V HN 0.836 nan 8.190 nan 0.000 0.442 81 D N 1.324 121.667 120.400 -0.095 0.000 2.274 81 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 81 D C -0.124 176.093 176.300 -0.137 0.000 1.104 81 D CA -0.272 53.669 54.000 -0.099 0.000 0.840 81 D CB 1.854 42.598 40.800 -0.094 0.000 1.100 81 D HN 0.551 nan 8.370 nan 0.000 0.477 82 V N 4.231 124.087 119.914 -0.096 0.000 2.377 82 V HA 0.054 4.174 4.120 -0.000 0.000 0.254 82 V C 0.361 176.404 176.094 -0.085 0.000 1.060 82 V CA 0.032 62.279 62.300 -0.089 0.000 1.068 82 V CB -0.645 31.149 31.823 -0.049 0.000 1.113 82 V HN 0.498 nan 8.190 nan 0.000 0.484 83 I N 6.439 126.928 120.570 -0.134 0.000 2.304 83 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 83 I C 0.031 176.189 176.117 0.068 0.000 1.018 83 I CA -0.406 60.863 61.300 -0.051 0.000 1.260 83 I CB 1.632 39.568 38.000 -0.107 0.000 1.390 83 I HN 0.467 nan 8.210 nan 0.000 0.475 84 V N 4.388 124.338 119.914 0.060 0.000 2.667 84 V HA 0.698 4.818 4.120 -0.000 0.000 0.308 84 V C -0.498 175.630 176.094 0.056 0.000 1.048 84 V CA -0.729 61.608 62.300 0.062 0.000 0.928 84 V CB 1.983 33.812 31.823 0.010 0.000 1.004 84 V HN 0.760 nan 8.190 nan 0.000 0.444 85 R N 2.452 122.974 120.500 0.038 0.000 2.514 85 R HA 0.769 5.109 4.340 -0.000 0.000 0.296 85 R C -0.081 176.129 176.300 -0.151 0.000 1.012 85 R CA 0.089 56.182 56.100 -0.012 0.000 0.897 85 R CB 1.869 32.217 30.300 0.080 0.000 1.184 85 R HN 1.780 nan 8.270 nan 0.000 0.440 86 G N 0.395 109.102 108.800 -0.156 0.000 2.515 86 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 86 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 86 G C -0.173 174.602 174.900 -0.209 0.000 1.274 86 G CA -0.728 44.235 45.100 -0.229 0.000 0.874 86 G HN 0.427 nan 8.290 nan 0.000 0.631 87 T N 1.119 115.500 114.554 -0.288 0.000 3.174 87 T HA 0.515 4.865 4.350 -0.000 0.000 0.269 87 T C 1.542 176.013 174.700 -0.381 0.000 1.017 87 T CA 0.836 62.769 62.100 -0.279 0.000 0.899 87 T CB 0.206 68.925 68.868 -0.249 0.000 1.077 87 T HN 1.458 nan 8.240 nan 0.000 0.552 88 G N 0.967 109.524 108.800 -0.406 0.000 2.846 88 G HA2 0.309 4.269 3.960 -0.000 0.000 0.257 88 G HA3 0.309 4.269 3.960 -0.000 0.000 0.257 88 G C 1.207 175.973 174.900 -0.224 0.000 1.253 88 G CA 0.031 44.909 45.100 -0.371 0.000 0.918 88 G HN 0.360 nan 8.290 nan 0.000 0.597 89 A N 0.163 122.893 122.820 -0.149 0.000 1.821 89 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 89 A C 2.591 180.135 177.584 -0.067 0.000 1.214 89 A CA 2.121 54.109 52.037 -0.082 0.000 0.608 89 A CB -1.167 17.810 19.000 -0.038 0.000 0.862 89 A HN 1.437 nan 8.150 nan 0.000 0.448 90 G N -0.886 107.880 108.800 -0.057 0.000 2.740 90 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.208 90 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.208 90 G C 1.347 176.216 174.900 -0.051 0.000 1.148 90 G CA 0.591 45.663 45.100 -0.047 0.000 0.795 90 G HN 0.426 nan 8.290 nan 0.000 0.526 91 R N 0.202 120.660 120.500 -0.070 0.000 2.226 91 R HA -0.139 4.201 4.340 -0.000 0.000 0.246 91 R C 1.789 178.060 176.300 -0.048 0.000 1.161 91 R CA 1.667 57.725 56.100 -0.070 0.000 0.997 91 R CB 0.039 30.279 30.300 -0.100 0.000 0.870 91 R HN 0.372 nan 8.270 nan 0.000 0.465 92 E N -0.269 119.905 120.200 -0.043 0.000 2.094 92 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 92 E C 1.705 178.291 176.600 -0.024 0.000 0.950 92 E CA 0.542 56.923 56.400 -0.031 0.000 0.842 92 E CB -0.101 29.582 29.700 -0.028 0.000 0.816 92 E HN 0.119 nan 8.360 nan 0.000 0.465 93 Q N 0.066 119.853 119.800 -0.022 0.000 2.522 93 Q HA -0.088 4.252 4.340 -0.000 0.000 0.216 93 Q C 1.483 177.467 176.000 -0.026 0.000 0.986 93 Q CA 1.102 56.895 55.803 -0.017 0.000 0.901 93 Q CB -0.096 28.635 28.738 -0.012 0.000 0.954 93 Q HN 0.267 nan 8.270 nan 0.000 0.502 94 A N 0.147 122.950 122.820 -0.028 0.000 1.901 94 A HA -0.000 4.320 4.320 -0.000 0.000 0.210 94 A C 1.993 179.566 177.584 -0.018 0.000 1.208 94 A CA 0.073 52.095 52.037 -0.025 0.000 0.644 94 A CB -0.052 18.936 19.000 -0.019 0.000 0.863 94 A HN 0.168 nan 8.150 nan 0.000 0.454 95 I N 0.273 120.832 120.570 -0.018 0.000 2.039 95 I HA -0.294 3.876 4.170 -0.000 0.000 0.233 95 I C 2.614 178.721 176.117 -0.016 0.000 1.040 95 I CA 1.995 63.285 61.300 -0.017 0.000 1.308 95 I CB -1.335 36.654 38.000 -0.019 0.000 1.035 95 I HN 0.297 nan 8.210 nan 0.000 0.392 96 R N 0.802 121.293 120.500 -0.015 0.000 2.103 96 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 96 R C 2.350 178.643 176.300 -0.011 0.000 1.142 96 R CA 1.667 57.761 56.100 -0.011 0.000 0.960 96 R CB -0.710 29.585 30.300 -0.008 0.000 0.858 96 R HN 0.515 nan 8.270 nan 0.000 0.439 97 A N 0.573 123.384 122.820 -0.014 0.000 2.148 97 A HA -0.162 4.158 4.320 -0.000 0.000 0.222 97 A C 1.972 179.547 177.584 -0.016 0.000 1.161 97 A CA 1.307 53.334 52.037 -0.018 0.000 0.662 97 A CB -0.487 18.494 19.000 -0.030 0.000 0.799 97 A HN 0.244 nan 8.150 nan 0.000 0.466 98 L N -1.227 119.988 121.223 -0.015 0.000 2.202 98 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 98 L C 2.667 179.530 176.870 -0.012 0.000 1.083 98 L CA 0.434 55.266 54.840 -0.014 0.000 0.790 98 L CB -0.554 41.496 42.059 -0.016 0.000 0.942 98 L HN 0.389 nan 8.230 nan 0.000 0.452 99 Q N 1.050 120.843 119.800 -0.011 0.000 1.967 99 Q HA -0.209 4.131 4.340 -0.000 0.000 0.210 99 Q C 1.853 177.849 176.000 -0.006 0.000 1.005 99 Q CA 1.967 57.764 55.803 -0.009 0.000 0.862 99 Q CB -0.872 27.862 28.738 -0.008 0.000 0.939 99 Q HN 0.424 nan 8.270 nan 0.000 0.417 100 A N 1.540 124.357 122.820 -0.005 0.000 2.426 100 A HA 0.100 4.420 4.320 -0.000 0.000 0.247 100 A C 1.300 178.883 177.584 -0.002 0.000 1.389 100 A CA 0.583 52.619 52.037 -0.002 0.000 1.129 100 A CB -0.601 18.400 19.000 0.001 0.000 0.928 100 A HN 0.372 nan 8.150 nan 0.000 0.557 101 S N -1.688 114.010 115.700 -0.004 0.000 2.572 101 S HA 0.409 4.879 4.470 -0.000 0.000 0.228 101 S C 1.200 175.799 174.600 -0.002 0.000 0.963 101 S CA 0.635 58.832 58.200 -0.005 0.000 0.939 101 S CB -0.363 62.832 63.200 -0.008 0.000 0.804 101 S HN 1.839 nan 8.310 nan 0.000 0.480 102 G N 1.072 109.871 108.800 -0.001 0.000 2.160 102 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.251 102 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.251 102 G C -0.323 174.578 174.900 0.000 0.000 1.008 102 G CA 0.377 45.477 45.100 0.001 0.000 0.724 102 G HN 0.590 nan 8.290 nan 0.000 0.514 103 L N -0.128 121.094 121.223 -0.002 0.000 2.370 103 L HA 0.674 5.014 4.340 -0.000 0.000 0.266 103 L C -0.137 176.729 176.870 -0.006 0.000 1.002 103 L CA -0.733 54.105 54.840 -0.003 0.000 0.818 103 L CB 1.816 43.872 42.059 -0.005 0.000 1.325 103 L HN 0.288 nan 8.230 nan 0.000 0.418 104 Q N 2.524 122.320 119.800 -0.007 0.000 2.230 104 Q HA 0.494 4.834 4.340 -0.000 0.000 0.253 104 Q C -1.205 174.786 176.000 -0.015 0.000 0.919 104 Q CA -0.549 55.248 55.803 -0.009 0.000 0.908 104 Q CB 1.891 30.624 28.738 -0.008 0.000 1.245 104 Q HN 0.523 nan 8.270 nan 0.000 0.437 105 V N 1.771 121.675 119.914 -0.017 0.000 2.275 105 V HA 0.338 4.458 4.120 -0.000 0.000 0.272 105 V C 0.501 176.581 176.094 -0.023 0.000 1.028 105 V CA -0.614 61.672 62.300 -0.023 0.000 0.810 105 V CB 0.817 32.626 31.823 -0.023 0.000 1.043 105 V HN 0.782 nan 8.190 nan 0.000 0.453 106 K N 2.530 122.914 120.400 -0.026 0.000 2.281 106 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 106 K C 0.828 177.412 176.600 -0.026 0.000 1.046 106 K CA 1.365 57.637 56.287 -0.025 0.000 0.938 106 K CB 0.021 32.505 32.500 -0.026 0.000 0.737 106 K HN 0.834 nan 8.250 nan 0.000 0.458 107 S N -0.716 114.965 115.700 -0.033 0.000 2.683 107 S HA 0.375 4.845 4.470 -0.000 0.000 0.278 107 S C -1.907 172.670 174.600 -0.038 0.000 1.059 107 S CA -1.040 57.141 58.200 -0.032 0.000 0.847 107 S CB 0.588 63.769 63.200 -0.032 0.000 1.078 107 S HN 0.088 nan 8.310 nan 0.000 0.456 108 I N 2.477 123.029 120.570 -0.030 0.000 2.509 108 I HA 0.747 4.917 4.170 -0.000 0.000 0.293 108 I C -0.989 175.113 176.117 -0.024 0.000 1.020 108 I CA -1.012 60.271 61.300 -0.029 0.000 1.088 108 I CB 2.077 40.063 38.000 -0.023 0.000 1.267 108 I HN 0.442 nan 8.210 nan 0.000 0.430 109 V N 3.555 123.456 119.914 -0.022 0.000 2.777 109 V HA 0.256 4.376 4.120 -0.000 0.000 0.306 109 V C -1.167 174.928 176.094 0.002 0.000 1.112 109 V CA -0.582 61.712 62.300 -0.010 0.000 0.917 109 V CB 2.418 34.236 31.823 -0.009 0.000 1.018 109 V HN 0.714 nan 8.190 nan 0.000 0.426 110 D N 2.260 122.662 120.400 0.003 0.000 2.232 110 D HA 0.371 5.011 4.640 -0.000 0.000 0.242 110 D C 0.272 176.583 176.300 0.019 0.000 1.093 110 D CA 0.048 54.052 54.000 0.006 0.000 0.845 110 D CB 1.533 42.330 40.800 -0.005 0.000 1.124 110 D HN 0.663 nan 8.370 nan 0.000 0.467 111 D N 2.197 122.615 120.400 0.030 0.000 2.498 111 D HA -0.028 4.612 4.640 -0.000 0.000 0.223 111 D C -0.330 175.988 176.300 0.029 0.000 1.125 111 D CA 0.056 54.080 54.000 0.041 0.000 0.835 111 D CB 0.543 41.387 40.800 0.073 0.000 1.086 111 D HN 0.381 nan 8.370 nan 0.000 0.510 112 T N 5.538 120.099 114.554 0.012 0.000 2.308 112 T HA -0.058 4.292 4.350 -0.000 0.000 0.204 112 T C -2.038 172.663 174.700 0.003 0.000 1.089 112 T CA -0.296 61.799 62.100 -0.009 0.000 1.419 112 T CB 0.367 69.213 68.868 -0.038 0.000 1.041 112 T HN 0.314 nan 8.240 nan 0.000 0.458 113 P HA 0.307 nan 4.420 nan 0.000 0.272 113 P C -0.473 176.838 177.300 0.018 0.000 1.248 113 P CA -0.391 62.718 63.100 0.016 0.000 0.799 113 P CB 0.706 32.411 31.700 0.009 0.000 0.997 114 V N 0.502 120.439 119.914 0.039 0.000 2.818 114 V HA 0.229 4.349 4.120 -0.000 0.000 0.283 114 V C -2.731 173.426 176.094 0.106 0.000 1.366 114 V CA -1.243 61.091 62.300 0.057 0.000 0.934 114 V CB 1.617 33.475 31.823 0.058 0.000 1.100 114 V HN 0.600 nan 8.190 nan 0.000 0.447 115 P HA 0.351 nan 4.420 nan 0.000 0.271 115 P C -0.530 176.893 177.300 0.206 0.000 1.216 115 P CA 0.015 63.160 63.100 0.075 0.000 0.776 115 P CB 0.506 32.228 31.700 0.037 0.000 0.881 116 H N 1.557 120.630 119.070 0.005 0.000 3.775 116 H HA 0.141 4.697 4.556 -0.000 0.000 0.200 116 H C 0.253 175.585 175.328 0.007 0.000 1.655 116 H CA -0.436 55.615 56.048 0.005 0.000 1.359 116 H CB -1.912 27.853 29.762 0.004 0.000 1.643 116 H HN 0.496 nan 8.280 nan 0.000 0.706 117 N N 0.259 119.033 118.700 0.123 0.000 2.493 117 N HA -0.202 4.538 4.740 -0.000 0.000 0.300 117 N C 0.689 176.234 175.510 0.059 0.000 1.407 117 N CA 0.494 53.587 53.050 0.072 0.000 0.656 117 N CB -0.083 38.436 38.487 0.054 0.000 0.995 117 N HN 0.764 nan 8.380 nan 0.000 0.497 118 G N 0.668 109.494 108.800 0.044 0.000 2.803 118 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 118 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 118 G C -0.127 174.788 174.900 0.025 0.000 1.407 118 G CA 0.076 45.194 45.100 0.030 0.000 0.624 118 G HN 0.587 nan 8.290 nan 0.000 1.024 119 C N 3.443 122.758 119.300 0.025 0.000 2.416 119 C HA 0.539 4.999 4.460 -0.000 0.000 0.355 119 C C 1.185 176.198 174.990 0.039 0.000 1.211 119 C CA -0.839 58.195 59.018 0.027 0.000 1.699 119 C CB -1.279 26.476 27.740 0.025 0.000 2.310 119 C HN 0.428 nan 8.230 nan 0.000 0.539 120 R N 6.160 126.680 120.500 0.034 0.000 2.504 120 R HA 0.097 4.437 4.340 -0.000 0.000 0.291 120 R C -1.601 174.730 176.300 0.053 0.000 0.974 120 R CA -0.278 55.845 56.100 0.038 0.000 1.077 120 R CB 0.453 30.768 30.300 0.024 0.000 0.926 120 R HN 0.590 nan 8.270 nan 0.000 0.407 121 P HA 0.201 nan 4.420 nan 0.000 0.282 121 P C -0.993 176.338 177.300 0.051 0.000 1.287 121 P CA -0.523 62.652 63.100 0.125 0.000 0.792 121 P CB 0.893 32.720 31.700 0.212 0.000 1.163 122 K N -0.073 120.328 120.400 0.001 0.000 2.180 122 K HA 0.059 4.379 4.320 -0.000 0.000 0.251 122 K C 1.376 177.847 176.600 -0.215 0.000 1.014 122 K CA -0.319 55.869 56.287 -0.165 0.000 0.913 122 K CB 0.481 32.786 32.500 -0.325 0.000 1.008 122 K HN 0.395 nan 8.250 nan 0.000 0.490 123 K N 1.808 122.095 120.400 -0.187 0.000 2.286 123 K HA -0.214 4.106 4.320 -0.000 0.000 0.203 123 K C 1.718 178.195 176.600 -0.205 0.000 1.045 123 K CA 1.584 57.782 56.287 -0.149 0.000 0.935 123 K CB 0.130 32.560 32.500 -0.116 0.000 0.737 123 K HN 0.362 nan 8.250 nan 0.000 0.460 124 K N -0.329 119.831 120.400 -0.399 0.000 2.103 124 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 124 K C 0.875 177.285 176.600 -0.317 0.000 1.052 124 K CA 1.150 57.155 56.287 -0.469 0.000 0.945 124 K CB 0.087 32.113 32.500 -0.789 0.000 0.722 124 K HN 0.128 nan 8.250 nan 0.000 0.443 125 F N 0.047 119.979 119.950 -0.029 0.000 2.678 125 F HA 0.304 4.831 4.527 0.000 0.000 0.305 125 F C 1.594 177.389 175.800 -0.007 0.000 1.090 125 F CA -0.350 57.638 58.000 -0.019 0.000 1.272 125 F CB -0.038 38.955 39.000 -0.013 0.000 1.060 125 F HN -0.165 nan 8.300 nan 0.000 0.576 126 R N 0.656 121.199 120.500 0.072 0.000 2.189 126 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 126 R C 1.613 177.942 176.300 0.047 0.000 1.092 126 R CA 0.500 56.630 56.100 0.050 0.000 0.989 126 R CB -0.147 30.154 30.300 0.000 0.000 0.876 126 R HN 0.074 nan 8.270 nan 0.000 0.457 127 K N 0.378 120.807 120.400 0.048 0.000 2.520 127 K HA -0.088 4.232 4.320 -0.000 0.000 0.197 127 K C 1.031 177.659 176.600 0.047 0.000 1.043 127 K CA 0.701 57.011 56.287 0.039 0.000 0.944 127 K CB 0.030 32.553 32.500 0.038 0.000 0.770 127 K HN 0.117 nan 8.250 nan 0.000 0.480 128 A N 0.864 123.721 122.820 0.063 0.000 2.833 128 A HA 0.149 4.469 4.320 -0.000 0.000 0.293 128 A C 0.623 178.234 177.584 0.045 0.000 1.338 128 A CA -0.283 51.786 52.037 0.054 0.000 0.959 128 A CB 0.050 19.089 19.000 0.065 0.000 1.094 128 A HN 0.101 nan 8.150 nan 0.000 0.569 129 S N 0.000 115.722 115.700 0.037 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.217 58.200 0.029 0.000 1.107 129 S CB 0.000 63.215 63.200 0.024 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517