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 2zv3_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKNPRA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAGHTQLEPG TLTAVAIGPE DATA SEQUENCE KDEKIDKITG HLKLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.481 176.300 0.301 0.000 1.140 1 M CA 0.000 55.415 55.300 0.191 0.000 0.988 1 M CB 0.000 32.760 32.600 0.266 0.000 1.302 2 K N 2.344 122.858 120.400 0.189 0.000 2.575 2 K HA 0.853 5.173 4.320 -0.000 0.000 0.279 2 K C -1.674 174.922 176.600 -0.007 0.000 0.969 2 K CA -0.967 55.460 56.287 0.233 0.000 0.868 2 K CB 3.262 35.865 32.500 0.171 0.000 1.457 2 K HN 0.680 nan 8.250 nan 0.000 0.426 3 M N 2.671 122.296 119.600 0.042 0.000 2.383 3 M HA 0.395 4.875 4.480 -0.000 0.000 0.325 3 M C -1.708 174.605 176.300 0.021 0.000 1.092 3 M CA -0.891 54.345 55.300 -0.106 0.000 0.961 3 M CB 2.070 34.524 32.600 -0.243 0.000 1.672 3 M HN 0.551 nan 8.290 nan 0.000 0.438 4 V N 5.051 124.960 119.914 -0.008 0.000 2.435 4 V HA 0.497 4.617 4.120 -0.000 0.000 0.290 4 V C -0.617 175.488 176.094 0.017 0.000 1.030 4 V CA -0.666 61.642 62.300 0.015 0.000 0.881 4 V CB 1.774 33.598 31.823 0.002 0.000 0.983 4 V HN 0.694 nan 8.190 nan 0.000 0.445 5 V N 5.570 125.500 119.914 0.027 0.000 2.378 5 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 5 V C -0.194 175.910 176.094 0.016 0.000 1.016 5 V CA -0.620 61.697 62.300 0.028 0.000 0.840 5 V CB 1.801 33.646 31.823 0.036 0.000 0.994 5 V HN 0.599 nan 8.190 nan 0.000 0.431 6 V N 6.377 126.301 119.914 0.017 0.000 2.348 6 V HA 0.423 4.543 4.120 -0.000 0.000 0.270 6 V C -0.051 176.048 176.094 0.009 0.000 1.037 6 V CA -0.338 61.968 62.300 0.009 0.000 0.872 6 V CB 1.066 32.899 31.823 0.017 0.000 1.002 6 V HN 0.569 nan 8.190 nan 0.000 0.464 7 I N 4.939 125.510 120.570 0.002 0.000 2.354 7 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 7 I C 0.637 176.753 176.117 -0.001 0.000 0.989 7 I CA -0.650 60.650 61.300 0.000 0.000 1.188 7 I CB 1.584 39.581 38.000 -0.004 0.000 1.342 7 I HN 0.526 nan 8.210 nan 0.000 0.457 8 R N 3.496 123.997 120.500 0.001 0.000 2.489 8 R HA 0.015 4.355 4.340 -0.000 0.000 0.287 8 R C 0.463 176.763 176.300 -0.001 0.000 1.053 8 R CA 0.084 56.185 56.100 0.001 0.000 1.036 8 R CB 0.421 30.723 30.300 0.003 0.000 0.966 8 R HN 0.469 nan 8.270 nan 0.000 0.432 9 N N 1.455 120.154 118.700 -0.001 0.000 2.275 9 N HA -0.029 4.711 4.740 -0.000 0.000 0.236 9 N C -0.438 175.071 175.510 -0.001 0.000 1.154 9 N CA -0.057 52.991 53.050 -0.003 0.000 0.866 9 N CB 0.538 39.023 38.487 -0.004 0.000 1.093 9 N HN 0.562 nan 8.380 nan 0.000 0.515 10 D N -0.932 119.469 120.400 0.000 0.000 2.469 10 D HA 0.035 4.675 4.640 -0.000 0.000 0.215 10 D C 0.746 177.046 176.300 0.001 0.000 1.154 10 D CA -0.037 53.964 54.000 0.001 0.000 0.832 10 D CB -0.080 40.722 40.800 0.003 0.000 1.008 10 D HN 0.268 nan 8.370 nan 0.000 0.506 11 L N 0.335 121.557 121.223 -0.000 0.000 2.700 11 L HA 0.350 4.690 4.340 -0.000 0.000 0.234 11 L C 1.462 178.330 176.870 -0.004 0.000 1.156 11 L CA 0.153 54.993 54.840 -0.000 0.000 0.946 11 L CB 0.252 42.311 42.059 0.001 0.000 1.216 11 L HN 0.148 nan 8.230 nan 0.000 0.493 12 G N 0.629 109.426 108.800 -0.005 0.000 2.212 12 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 12 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 12 G C 0.505 175.399 174.900 -0.011 0.000 1.002 12 G CA 0.181 45.276 45.100 -0.008 0.000 0.729 12 G HN 0.331 nan 8.290 nan 0.000 0.517 13 M N 0.736 120.330 119.600 -0.010 0.000 2.251 13 M HA 0.299 4.779 4.480 -0.000 0.000 0.343 13 M C 1.485 177.775 176.300 -0.016 0.000 1.245 13 M CA 0.942 56.234 55.300 -0.013 0.000 1.061 13 M CB 0.243 32.836 32.600 -0.011 0.000 1.723 13 M HN 0.276 nan 8.290 nan 0.000 0.449 14 G N 2.470 111.257 108.800 -0.020 0.000 2.616 14 G HA2 0.178 4.138 3.960 -0.000 0.000 0.268 14 G HA3 0.178 4.138 3.960 -0.000 0.000 0.268 14 G C 0.489 175.376 174.900 -0.021 0.000 1.213 14 G CA -0.577 44.510 45.100 -0.021 0.000 0.926 14 G HN 0.812 nan 8.290 nan 0.000 0.523 15 K N -0.051 120.337 120.400 -0.020 0.000 2.020 15 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 15 K C 2.686 179.271 176.600 -0.024 0.000 1.050 15 K CA 1.573 57.848 56.287 -0.020 0.000 0.929 15 K CB -0.406 32.084 32.500 -0.017 0.000 0.714 15 K HN 0.499 nan 8.250 nan 0.000 0.443 16 G N 1.567 110.352 108.800 -0.025 0.000 2.422 16 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 16 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 16 G C 1.545 176.423 174.900 -0.036 0.000 1.146 16 G CA 1.068 46.151 45.100 -0.028 0.000 0.769 16 G HN 0.148 nan 8.290 nan 0.000 0.547 17 K N 0.365 120.746 120.400 -0.032 0.000 2.025 17 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 17 K C 2.566 179.139 176.600 -0.045 0.000 1.049 17 K CA 1.130 57.397 56.287 -0.033 0.000 0.933 17 K CB -0.415 32.072 32.500 -0.022 0.000 0.714 17 K HN 0.319 nan 8.250 nan 0.000 0.438 18 M N -0.262 119.316 119.600 -0.036 0.000 2.149 18 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 18 M C 1.997 178.266 176.300 -0.052 0.000 1.064 18 M CA 1.363 56.641 55.300 -0.036 0.000 1.102 18 M CB -0.256 32.330 32.600 -0.024 0.000 1.369 18 M HN -0.048 nan 8.290 nan 0.000 0.408 19 V N 0.379 120.261 119.914 -0.054 0.000 2.343 19 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 19 V C 2.641 178.669 176.094 -0.111 0.000 1.051 19 V CA 2.039 64.302 62.300 -0.063 0.000 1.036 19 V CB -1.183 30.611 31.823 -0.049 0.000 0.654 19 V HN 0.519 nan 8.190 nan 0.000 0.451 20 A N -0.837 121.898 122.820 -0.141 0.000 1.873 20 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 20 A C 2.194 179.475 177.584 -0.505 0.000 1.186 20 A CA 1.426 53.299 52.037 -0.273 0.000 0.616 20 A CB -0.404 18.485 19.000 -0.186 0.000 0.823 20 A HN 0.519 nan 8.150 nan 0.000 0.442 21 Q N -0.460 119.174 119.800 -0.278 0.000 2.079 21 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 21 Q C 2.237 178.167 176.000 -0.116 0.000 0.974 21 Q CA 1.475 57.170 55.803 -0.180 0.000 0.840 21 Q CB -1.064 27.653 28.738 -0.034 0.000 0.898 21 Q HN 0.635 nan 8.270 nan 0.000 0.430 22 G N 0.767 109.513 108.800 -0.089 0.000 2.440 22 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 22 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 22 G C 1.514 176.392 174.900 -0.037 0.000 1.154 22 G CA 1.076 46.153 45.100 -0.039 0.000 0.767 22 G HN 0.490 nan 8.290 nan 0.000 0.552 23 G N 0.037 108.774 108.800 -0.106 0.000 2.440 23 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 23 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 23 G C 1.634 176.536 174.900 0.003 0.000 1.154 23 G CA 1.246 46.300 45.100 -0.077 0.000 0.767 23 G HN 0.484 nan 8.290 nan 0.000 0.552 24 H N 1.014 120.099 119.070 0.025 0.000 2.321 24 H HA 0.029 4.585 4.556 -0.000 0.000 0.300 24 H C 2.954 178.303 175.328 0.036 0.000 1.087 24 H CA 1.167 57.231 56.048 0.027 0.000 1.319 24 H CB -0.941 28.831 29.762 0.017 0.000 1.379 24 H HN 0.371 nan 8.280 nan 0.000 0.501 25 A N 1.193 124.102 122.820 0.149 0.000 1.908 25 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 25 A C 2.722 180.364 177.584 0.098 0.000 1.181 25 A CA 1.569 53.666 52.037 0.100 0.000 0.627 25 A CB -0.896 18.144 19.000 0.066 0.000 0.818 25 A HN 0.320 nan 8.150 nan 0.000 0.445 26 I N -0.280 120.346 120.570 0.092 0.000 2.179 26 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 26 I C 2.315 178.521 176.117 0.149 0.000 1.088 26 I CA 0.973 62.337 61.300 0.106 0.000 1.357 26 I CB -0.285 37.774 38.000 0.098 0.000 1.051 26 I HN 0.272 nan 8.210 nan 0.000 0.409 27 I N 0.603 121.260 120.570 0.144 0.000 2.142 27 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 27 I C 2.629 178.872 176.117 0.210 0.000 1.078 27 I CA 1.648 63.058 61.300 0.184 0.000 1.343 27 I CB -1.138 36.953 38.000 0.152 0.000 1.046 27 I HN 0.294 nan 8.210 nan 0.000 0.405 28 E N 0.827 121.116 120.200 0.149 0.000 2.077 28 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 28 E C 2.278 178.941 176.600 0.106 0.000 0.989 28 E CA 1.460 57.928 56.400 0.113 0.000 0.800 28 E CB -0.250 29.500 29.700 0.083 0.000 0.746 28 E HN 0.474 nan 8.360 nan 0.000 0.452 29 A N 0.684 123.569 122.820 0.107 0.000 1.898 29 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 29 A C 2.086 179.703 177.584 0.054 0.000 1.181 29 A CA 1.146 53.220 52.037 0.063 0.000 0.620 29 A CB -0.768 18.250 19.000 0.031 0.000 0.819 29 A HN 0.270 nan 8.150 nan 0.000 0.442 30 F N 0.746 120.673 119.950 -0.040 0.000 2.095 30 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 30 F C 1.898 177.700 175.800 0.003 0.000 1.104 30 F CA 1.781 59.764 58.000 -0.028 0.000 1.232 30 F CB -0.337 38.703 39.000 0.067 0.000 0.987 30 F HN 0.142 nan 8.300 nan 0.000 0.475 31 L N -0.145 121.093 121.223 0.025 0.000 2.083 31 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 31 L C 2.205 179.007 176.870 -0.113 0.000 1.083 31 L CA 1.732 56.525 54.840 -0.079 0.000 0.752 31 L CB -0.846 41.241 42.059 0.046 0.000 0.899 31 L HN 0.163 nan 8.230 nan 0.000 0.433 32 D N 0.178 120.542 120.400 -0.060 0.000 2.097 32 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 32 D C 2.147 178.386 176.300 -0.102 0.000 0.984 32 D CA 1.398 55.365 54.000 -0.055 0.000 0.826 32 D CB 0.132 40.925 40.800 -0.012 0.000 0.973 32 D HN 0.211 nan 8.370 nan 0.000 0.460 33 A N 0.029 122.764 122.820 -0.140 0.000 2.015 33 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 33 A C 2.118 179.579 177.584 -0.204 0.000 1.163 33 A CA 1.458 53.395 52.037 -0.167 0.000 0.646 33 A CB -0.523 18.360 19.000 -0.195 0.000 0.806 33 A HN 0.225 nan 8.150 nan 0.000 0.448 34 K N -0.513 119.706 120.400 -0.302 0.000 2.217 34 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 34 K C 2.238 178.736 176.600 -0.169 0.000 1.051 34 K CA 0.876 56.977 56.287 -0.310 0.000 0.952 34 K CB -0.081 32.127 32.500 -0.486 0.000 0.736 34 K HN 0.443 nan 8.250 nan 0.000 0.453 35 R N 0.348 120.768 120.500 -0.134 0.000 2.055 35 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 35 R C 2.206 178.465 176.300 -0.068 0.000 1.143 35 R CA 1.466 57.516 56.100 -0.083 0.000 0.945 35 R CB -0.097 30.165 30.300 -0.063 0.000 0.841 35 R HN 0.083 nan 8.270 nan 0.000 0.429 36 K N 0.093 120.450 120.400 -0.071 0.000 1.991 36 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 36 K C 0.839 177.406 176.600 -0.054 0.000 1.049 36 K CA 1.002 57.254 56.287 -0.058 0.000 0.932 36 K CB -0.104 32.359 32.500 -0.062 0.000 0.717 36 K HN 0.010 nan 8.250 nan 0.000 0.441 37 N N -0.468 118.193 118.700 -0.064 0.000 2.648 37 N HA 0.118 4.858 4.740 -0.000 0.000 0.261 37 N C -2.378 173.101 175.510 -0.052 0.000 1.138 37 N CA -1.757 51.265 53.050 -0.048 0.000 0.804 37 N CB 1.481 39.945 38.487 -0.038 0.000 1.237 37 N HN -0.156 nan 8.380 nan 0.000 0.532 38 P HA -0.071 nan 4.420 nan 0.000 0.222 38 P C 0.878 178.176 177.300 -0.003 0.000 1.147 38 P CA 0.833 63.908 63.100 -0.043 0.000 0.790 38 P CB 0.770 32.448 31.700 -0.036 0.000 0.780 39 R N -0.318 120.185 120.500 0.005 0.000 2.127 39 R HA 0.149 4.489 4.340 -0.000 0.000 0.217 39 R C 2.484 178.810 176.300 0.043 0.000 1.074 39 R CA 0.974 57.090 56.100 0.026 0.000 0.991 39 R CB -0.687 29.624 30.300 0.017 0.000 0.895 39 R HN 0.117 nan 8.270 nan 0.000 0.450 40 A N 1.016 123.853 122.820 0.027 0.000 1.902 40 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 40 A C 2.313 179.954 177.584 0.094 0.000 1.181 40 A CA 1.382 53.444 52.037 0.041 0.000 0.623 40 A CB -0.539 18.461 19.000 -0.000 0.000 0.818 40 A HN 0.079 nan 8.150 nan 0.000 0.443 41 V N 0.517 120.477 119.914 0.077 0.000 2.255 41 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 41 V C 2.291 178.558 176.094 0.289 0.000 1.051 41 V CA 2.310 64.720 62.300 0.182 0.000 1.018 41 V CB -0.840 31.012 31.823 0.050 0.000 0.641 41 V HN 0.515 nan 8.190 nan 0.000 0.445 42 D N -0.490 120.016 120.400 0.176 0.000 2.133 42 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 42 D C 2.211 178.602 176.300 0.151 0.000 0.997 42 D CA 1.763 55.855 54.000 0.154 0.000 0.840 42 D CB -0.016 40.839 40.800 0.093 0.000 0.947 42 D HN 0.521 nan 8.370 nan 0.000 0.452 43 E N 0.075 120.365 120.200 0.149 0.000 2.038 43 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 43 E C 1.906 178.622 176.600 0.194 0.000 1.000 43 E CA 1.174 57.656 56.400 0.136 0.000 0.803 43 E CB -0.597 29.175 29.700 0.120 0.000 0.750 43 E HN 0.358 nan 8.360 nan 0.000 0.448 44 W N 0.947 122.278 121.300 0.051 0.000 2.317 44 W HA -0.208 4.452 4.660 0.000 0.000 0.318 44 W C 1.903 178.456 176.519 0.058 0.000 1.227 44 W CA 2.196 59.577 57.345 0.059 0.000 1.269 44 W CB -0.713 28.798 29.460 0.085 0.000 1.155 44 W HN 0.154 nan 8.180 nan 0.000 0.484 45 L N 0.223 121.502 121.223 0.094 0.000 1.989 45 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 45 L C 2.802 179.590 176.870 -0.136 0.000 1.071 45 L CA 1.929 56.680 54.840 -0.149 0.000 0.749 45 L CB -1.032 41.053 42.059 0.043 0.000 0.890 45 L HN -0.054 nan 8.230 nan 0.000 0.431 46 R N -0.032 120.452 120.500 -0.028 0.000 2.127 46 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 46 R C 1.533 177.802 176.300 -0.052 0.000 1.134 46 R CA 1.014 57.097 56.100 -0.029 0.000 0.975 46 R CB -0.164 30.142 30.300 0.010 0.000 0.865 46 R HN 0.390 nan 8.270 nan 0.000 0.447 47 E N -0.432 119.735 120.200 -0.055 0.000 2.445 47 E HA 0.063 4.413 4.350 -0.000 0.000 0.189 47 E C 0.753 177.282 176.600 -0.119 0.000 1.069 47 E CA 0.537 56.905 56.400 -0.053 0.000 0.871 47 E CB 0.578 30.281 29.700 0.005 0.000 0.991 47 E HN 0.516 nan 8.360 nan 0.000 0.481 48 G N 2.782 111.464 108.800 -0.196 0.000 2.142 48 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.225 48 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.225 48 G C 0.262 174.913 174.900 -0.415 0.000 1.015 48 G CA 0.132 45.088 45.100 -0.240 0.000 0.716 48 G HN 0.442 nan 8.290 nan 0.000 0.508 49 Q N -1.143 118.192 119.800 -0.776 0.000 2.386 49 Q HA -0.292 4.048 4.340 -0.000 0.000 0.361 49 Q C 0.436 175.996 176.000 -0.734 0.000 1.325 49 Q CA 1.654 56.417 55.803 -1.734 0.000 1.097 49 Q CB -1.279 26.276 28.738 -1.971 0.000 1.303 49 Q HN 0.880 nan 8.270 nan 0.000 0.377 50 K N 1.498 121.782 120.400 -0.194 0.000 2.550 50 K HA -0.005 4.315 4.320 -0.000 0.000 0.280 50 K C -0.654 176.160 176.600 0.356 0.000 0.987 50 K CA 0.655 57.015 56.287 0.122 0.000 1.048 50 K CB 0.543 33.130 32.500 0.144 0.000 0.879 50 K HN 0.375 nan 8.250 nan 0.000 0.491 51 K N 2.793 123.315 120.400 0.204 0.000 2.468 51 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 51 K C -1.529 175.136 176.600 0.107 0.000 0.932 51 K CA -0.997 55.410 56.287 0.200 0.000 0.794 51 K CB 2.416 35.030 32.500 0.190 0.000 1.241 51 K HN 0.228 nan 8.250 nan 0.000 0.428 52 V N 2.537 122.503 119.914 0.087 0.000 2.604 52 V HA 0.390 4.510 4.120 -0.000 0.000 0.305 52 V C -0.686 175.430 176.094 0.036 0.000 1.043 52 V CA -0.931 61.399 62.300 0.050 0.000 0.888 52 V CB 1.986 33.833 31.823 0.040 0.000 0.995 52 V HN 0.474 nan 8.190 nan 0.000 0.429 53 V N 5.665 125.593 119.914 0.022 0.000 2.350 53 V HA 0.541 4.661 4.120 -0.000 0.000 0.285 53 V C 0.087 176.181 176.094 -0.000 0.000 1.014 53 V CA -0.443 61.864 62.300 0.013 0.000 0.831 53 V CB 1.489 33.319 31.823 0.012 0.000 1.000 53 V HN 0.754 nan 8.190 nan 0.000 0.433 54 V N 2.849 122.758 119.914 -0.008 0.000 3.345 54 V HA 0.839 4.959 4.120 -0.000 0.000 0.308 54 V C -0.412 175.669 176.094 -0.021 0.000 1.168 54 V CA -0.890 61.396 62.300 -0.024 0.000 1.024 54 V CB 1.922 33.717 31.823 -0.047 0.000 1.211 54 V HN 0.941 nan 8.190 nan 0.000 0.461 55 K N 0.273 120.656 120.400 -0.030 0.000 2.509 55 K HA 0.873 5.193 4.320 -0.000 0.000 0.266 55 K C -1.306 175.279 176.600 -0.025 0.000 0.987 55 K CA -0.670 55.604 56.287 -0.021 0.000 0.868 55 K CB 2.368 34.860 32.500 -0.014 0.000 1.421 55 K HN 1.274 nan 8.250 nan 0.000 0.444 56 V N -1.927 117.980 119.914 -0.011 0.000 3.130 56 V HA 0.490 4.610 4.120 -0.000 0.000 0.310 56 V C -0.599 175.497 176.094 0.003 0.000 1.158 56 V CA -0.967 61.331 62.300 -0.003 0.000 1.029 56 V CB 1.980 33.807 31.823 0.006 0.000 1.057 56 V HN 0.954 nan 8.190 nan 0.000 0.436 57 N N 1.100 119.805 118.700 0.009 0.000 2.204 57 N HA 0.264 5.004 4.740 -0.000 0.000 0.219 57 N C 0.063 175.579 175.510 0.011 0.000 1.151 57 N CA 0.756 53.811 53.050 0.009 0.000 0.867 57 N CB 0.920 39.412 38.487 0.009 0.000 1.043 57 N HN 1.033 nan 8.380 nan 0.000 0.516 58 S N -1.698 114.011 115.700 0.014 0.000 2.587 58 S HA 0.207 4.677 4.470 -0.000 0.000 0.269 58 S C 0.583 175.193 174.600 0.015 0.000 1.154 58 S CA -0.749 57.460 58.200 0.014 0.000 0.824 58 S CB 2.261 65.471 63.200 0.016 0.000 1.118 58 S HN 0.054 nan 8.310 nan 0.000 0.462 59 E N 0.948 121.156 120.200 0.013 0.000 2.077 59 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 59 E C 1.650 178.261 176.600 0.019 0.000 0.989 59 E CA 0.965 57.372 56.400 0.012 0.000 0.800 59 E CB -0.115 29.589 29.700 0.007 0.000 0.746 59 E HN 0.539 nan 8.360 nan 0.000 0.452 60 K N 1.153 121.565 120.400 0.021 0.000 2.032 60 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 60 K C 2.024 178.647 176.600 0.038 0.000 1.048 60 K CA 1.862 58.166 56.287 0.027 0.000 0.927 60 K CB -0.263 32.252 32.500 0.024 0.000 0.712 60 K HN 0.249 nan 8.250 nan 0.000 0.441 61 E N 0.271 120.493 120.200 0.037 0.000 2.110 61 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 61 E C 2.162 178.794 176.600 0.054 0.000 0.988 61 E CA 0.936 57.365 56.400 0.049 0.000 0.804 61 E CB -0.107 29.619 29.700 0.043 0.000 0.745 61 E HN 0.174 nan 8.360 nan 0.000 0.458 62 L N 0.855 122.103 121.223 0.042 0.000 2.046 62 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 62 L C 2.110 179.023 176.870 0.072 0.000 1.077 62 L CA 1.561 56.429 54.840 0.046 0.000 0.747 62 L CB -0.245 41.828 42.059 0.024 0.000 0.896 62 L HN 0.239 nan 8.230 nan 0.000 0.432 63 I N -0.631 119.977 120.570 0.063 0.000 2.315 63 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 63 I C 2.022 178.217 176.117 0.130 0.000 1.117 63 I CA 1.075 62.431 61.300 0.092 0.000 1.404 63 I CB -0.537 37.498 38.000 0.058 0.000 1.071 63 I HN 0.269 nan 8.210 nan 0.000 0.419 64 D N 1.018 121.473 120.400 0.091 0.000 2.104 64 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 64 D C 2.232 178.586 176.300 0.090 0.000 0.994 64 D CA 1.313 55.362 54.000 0.081 0.000 0.830 64 D CB -0.098 40.741 40.800 0.066 0.000 0.959 64 D HN 0.175 nan 8.370 nan 0.000 0.452 65 I N 0.213 120.846 120.570 0.104 0.000 2.286 65 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 65 I C 2.308 178.481 176.117 0.094 0.000 1.115 65 I CA 0.907 62.266 61.300 0.098 0.000 1.392 65 I CB -1.092 36.961 38.000 0.088 0.000 1.065 65 I HN 0.091 nan 8.210 nan 0.000 0.418 66 Y N 2.274 122.583 120.300 0.016 0.000 2.181 66 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 66 Y C 2.323 178.227 175.900 0.007 0.000 1.146 66 Y CA 1.974 60.079 58.100 0.008 0.000 1.164 66 Y CB -0.540 37.924 38.460 0.007 0.000 0.982 66 Y HN 0.259 nan 8.280 nan 0.000 0.515 67 N N -0.003 118.724 118.700 0.044 0.000 2.069 67 N HA -0.245 4.495 4.740 -0.000 0.000 0.191 67 N C 1.873 177.325 175.510 -0.098 0.000 1.031 67 N CA 1.409 54.438 53.050 -0.036 0.000 0.852 67 N CB -0.269 38.245 38.487 0.044 0.000 1.018 67 N HN 0.258 nan 8.380 nan 0.000 0.423 68 K N 1.236 121.608 120.400 -0.047 0.000 2.063 68 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 68 K C 2.041 178.589 176.600 -0.086 0.000 1.048 68 K CA 1.355 57.615 56.287 -0.044 0.000 0.928 68 K CB -0.128 32.371 32.500 -0.000 0.000 0.713 68 K HN 0.145 nan 8.250 nan 0.000 0.442 69 A N 1.319 124.063 122.820 -0.126 0.000 1.883 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 69 A C 2.102 179.560 177.584 -0.211 0.000 1.186 69 A CA 1.465 53.406 52.037 -0.161 0.000 0.624 69 A CB -0.502 18.384 19.000 -0.190 0.000 0.822 69 A HN 0.224 nan 8.150 nan 0.000 0.444 70 R N 0.429 120.737 120.500 -0.320 0.000 2.066 70 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 70 R C 2.660 178.871 176.300 -0.148 0.000 1.131 70 R CA 1.748 57.685 56.100 -0.272 0.000 0.955 70 R CB -1.329 28.770 30.300 -0.334 0.000 0.851 70 R HN 0.749 nan 8.270 nan 0.000 0.432 71 S N 1.076 116.705 115.700 -0.118 0.000 2.400 71 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 71 S C 1.521 176.082 174.600 -0.064 0.000 1.025 71 S CA 1.011 59.168 58.200 -0.072 0.000 0.993 71 S CB -0.109 63.059 63.200 -0.053 0.000 0.808 71 S HN 0.231 nan 8.310 nan 0.000 0.478 72 E N 1.030 121.186 120.200 -0.072 0.000 2.481 72 E HA 0.153 4.503 4.350 -0.000 0.000 0.195 72 E C 1.449 178.012 176.600 -0.062 0.000 1.047 72 E CA 0.598 56.963 56.400 -0.058 0.000 0.867 72 E CB -0.365 29.303 29.700 -0.053 0.000 0.858 72 E HN 0.766 nan 8.360 nan 0.000 0.513 73 G N 1.521 110.274 108.800 -0.078 0.000 2.147 73 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 73 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 73 G C 0.192 175.046 174.900 -0.078 0.000 1.005 73 G CA 0.276 45.332 45.100 -0.073 0.000 0.713 73 G HN 0.189 nan 8.290 nan 0.000 0.515 74 L N 0.428 121.595 121.223 -0.093 0.000 2.357 74 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 74 L C -1.750 175.059 176.870 -0.102 0.000 1.080 74 L CA -2.329 52.457 54.840 -0.090 0.000 0.803 74 L CB 1.113 43.121 42.059 -0.085 0.000 1.174 74 L HN -0.128 nan 8.230 nan 0.000 0.443 75 P HA 0.073 nan 4.420 nan 0.000 0.268 75 P C -0.969 176.292 177.300 -0.065 0.000 1.205 75 P CA -0.286 62.765 63.100 -0.081 0.000 0.771 75 P CB 0.521 32.161 31.700 -0.100 0.000 0.858 76 C N -0.127 119.165 119.300 -0.014 0.000 3.284 76 C HA 0.893 5.353 4.460 -0.000 0.000 0.348 76 C C -0.900 174.231 174.990 0.235 0.000 1.448 76 C CA -0.607 58.452 59.018 0.068 0.000 1.223 76 C CB 1.270 28.995 27.740 -0.024 0.000 1.588 76 C HN 0.679 nan 8.230 nan 0.000 0.451 77 S N -0.020 115.884 115.700 0.340 0.000 2.588 77 S HA 0.829 5.299 4.470 -0.000 0.000 0.269 77 S C -1.493 173.140 174.600 0.055 0.000 1.157 77 S CA -0.473 57.866 58.200 0.232 0.000 0.824 77 S CB 1.517 64.782 63.200 0.109 0.000 1.126 77 S HN 2.148 nan 8.310 nan 0.000 0.464 78 I N 1.384 121.825 120.570 -0.215 0.000 2.610 78 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 78 I C -1.913 174.106 176.117 -0.164 0.000 1.163 78 I CA -1.014 60.116 61.300 -0.284 0.000 1.044 78 I CB 1.265 38.867 38.000 -0.664 0.000 1.251 78 I HN 0.732 nan 8.210 nan 0.000 0.424 79 I N 6.830 127.358 120.570 -0.070 0.000 2.460 79 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 79 I C -0.037 176.068 176.117 -0.021 0.000 0.989 79 I CA -0.559 60.729 61.300 -0.020 0.000 1.173 79 I CB 1.579 39.617 38.000 0.064 0.000 1.338 79 I HN 0.642 nan 8.210 nan 0.000 0.456 80 R N 3.334 123.821 120.500 -0.022 0.000 2.387 80 R HA 0.362 4.702 4.340 -0.000 0.000 0.314 80 R C -1.255 175.049 176.300 0.007 0.000 0.958 80 R CA -0.529 55.561 56.100 -0.016 0.000 0.846 80 R CB 1.235 31.516 30.300 -0.032 0.000 1.147 80 R HN 0.616 nan 8.270 nan 0.000 0.447 81 D N 3.315 123.730 120.400 0.024 0.000 2.392 81 D HA 0.308 4.948 4.640 -0.000 0.000 0.228 81 D C -0.531 175.789 176.300 0.033 0.000 1.074 81 D CA -0.283 53.744 54.000 0.045 0.000 0.838 81 D CB 1.589 42.428 40.800 0.064 0.000 1.067 81 D HN 0.662 nan 8.370 nan 0.000 0.511 82 A N 3.082 125.918 122.820 0.026 0.000 2.531 82 A HA 0.487 4.807 4.320 -0.000 0.000 0.236 82 A C 1.047 178.655 177.584 0.040 0.000 1.062 82 A CA 0.240 52.289 52.037 0.021 0.000 0.760 82 A CB 0.072 19.076 19.000 0.007 0.000 0.995 82 A HN 0.664 nan 8.150 nan 0.000 0.501 83 G N -0.320 108.500 108.800 0.033 0.000 2.491 83 G HA2 0.278 4.238 3.960 -0.000 0.000 0.242 83 G HA3 0.278 4.238 3.960 -0.000 0.000 0.242 83 G C 0.584 175.528 174.900 0.072 0.000 1.266 83 G CA 0.240 45.372 45.100 0.053 0.000 0.844 83 G HN 1.009 nan 8.290 nan 0.000 0.571 84 H N 0.187 119.261 119.070 0.005 0.000 2.423 84 H HA 0.036 4.592 4.556 -0.000 0.000 0.297 84 H C 1.711 177.041 175.328 0.004 0.000 1.075 84 H CA 1.919 57.970 56.048 0.006 0.000 1.342 84 H CB 0.307 30.073 29.762 0.006 0.000 1.395 84 H HN 0.638 nan 8.280 nan 0.000 0.530 85 T N -3.141 111.439 114.554 0.042 0.000 2.865 85 T HA 0.194 4.544 4.350 -0.000 0.000 0.294 85 T C 0.828 175.529 174.700 0.002 0.000 1.119 85 T CA -0.402 61.694 62.100 -0.007 0.000 1.007 85 T CB 1.534 70.421 68.868 0.031 0.000 1.225 85 T HN 0.274 nan 8.240 nan 0.000 0.515 86 Q N 0.386 120.181 119.800 -0.008 0.000 2.508 86 Q HA 0.105 4.445 4.340 -0.000 0.000 0.214 86 Q C 1.446 177.449 176.000 0.005 0.000 0.979 86 Q CA 1.212 57.013 55.803 -0.004 0.000 0.911 86 Q CB -0.816 27.918 28.738 -0.008 0.000 0.969 86 Q HN 0.729 nan 8.270 nan 0.000 0.504 87 L N -0.812 120.419 121.223 0.013 0.000 2.179 87 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 87 L C 0.533 177.413 176.870 0.016 0.000 1.096 87 L CA 0.465 55.314 54.840 0.015 0.000 0.779 87 L CB 0.176 42.247 42.059 0.020 0.000 0.922 87 L HN 0.223 nan 8.230 nan 0.000 0.443 88 E N -1.204 119.009 120.200 0.022 0.000 2.256 88 E HA 0.390 4.740 4.350 -0.000 0.000 0.267 88 E C -2.357 174.254 176.600 0.018 0.000 0.892 88 E CA -2.005 54.407 56.400 0.021 0.000 0.775 88 E CB 1.844 31.562 29.700 0.030 0.000 1.207 88 E HN -0.182 nan 8.360 nan 0.000 0.420 89 P HA 0.340 nan 4.420 nan 0.000 0.281 89 P C -0.283 177.024 177.300 0.012 0.000 1.281 89 P CA -0.604 62.501 63.100 0.009 0.000 0.811 89 P CB 0.751 32.454 31.700 0.005 0.000 1.154 90 G N -0.531 108.273 108.800 0.007 0.000 2.647 90 G HA2 0.436 4.396 3.960 -0.000 0.000 0.271 90 G HA3 0.436 4.396 3.960 -0.000 0.000 0.271 90 G C -0.801 174.104 174.900 0.008 0.000 1.300 90 G CA 0.152 45.258 45.100 0.009 0.000 0.997 90 G HN 0.479 nan 8.290 nan 0.000 0.533 91 T N -0.374 114.185 114.554 0.008 0.000 2.982 91 T HA 0.334 4.684 4.350 -0.000 0.000 0.321 91 T C -0.363 174.337 174.700 0.001 0.000 1.229 91 T CA -0.524 61.579 62.100 0.005 0.000 1.044 91 T CB 1.350 70.225 68.868 0.011 0.000 1.184 91 T HN 0.383 nan 8.240 nan 0.000 0.477 92 L N 3.142 124.360 121.223 -0.007 0.000 2.315 92 L HA 0.326 4.666 4.340 -0.000 0.000 0.283 92 L C 1.691 178.558 176.870 -0.005 0.000 1.089 92 L CA -0.206 54.624 54.840 -0.017 0.000 0.833 92 L CB 0.793 42.834 42.059 -0.030 0.000 1.170 92 L HN 0.973 nan 8.230 nan 0.000 0.442 93 T N -0.906 113.649 114.554 0.003 0.000 2.978 93 T HA 0.481 4.831 4.350 -0.000 0.000 0.248 93 T C 0.445 175.150 174.700 0.008 0.000 1.018 93 T CA 0.315 62.421 62.100 0.010 0.000 1.026 93 T CB 0.719 69.600 68.868 0.022 0.000 1.032 93 T HN 0.588 nan 8.240 nan 0.000 0.485 94 A N -0.033 122.792 122.820 0.008 0.000 2.601 94 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 94 A C -1.807 175.785 177.584 0.012 0.000 1.075 94 A CA -0.688 51.357 52.037 0.012 0.000 0.671 94 A CB 1.517 20.527 19.000 0.016 0.000 1.277 94 A HN 0.310 nan 8.150 nan 0.000 0.417 95 V N -0.369 119.564 119.914 0.032 0.000 2.925 95 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 95 V C -0.203 175.933 176.094 0.070 0.000 1.104 95 V CA 0.060 62.399 62.300 0.064 0.000 0.954 95 V CB 2.040 33.929 31.823 0.110 0.000 1.022 95 V HN 1.932 nan 8.190 nan 0.000 0.427 96 A N 4.778 127.651 122.820 0.088 0.000 2.359 96 A HA 0.908 5.228 4.320 -0.000 0.000 0.303 96 A C -1.191 176.421 177.584 0.046 0.000 1.066 96 A CA -0.398 51.672 52.037 0.056 0.000 0.730 96 A CB 1.037 20.067 19.000 0.051 0.000 1.211 96 A HN 0.703 nan 8.150 nan 0.000 0.439 97 I N 2.241 122.814 120.570 0.006 0.000 2.433 97 I HA 0.703 4.873 4.170 -0.000 0.000 0.292 97 I C 0.731 176.794 176.117 -0.090 0.000 1.001 97 I CA 0.166 61.448 61.300 -0.030 0.000 1.119 97 I CB 1.903 39.889 38.000 -0.025 0.000 1.289 97 I HN 1.180 nan 8.210 nan 0.000 0.438 98 G N 6.904 115.625 108.800 -0.132 0.000 2.422 98 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.607 98 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.607 98 G C -3.186 171.508 174.900 -0.343 0.000 1.270 98 G CA -1.085 43.879 45.100 -0.227 0.000 0.992 98 G HN 0.431 nan 8.290 nan 0.000 0.499 99 P HA 0.500 nan 4.420 nan 0.000 0.271 99 P C -0.167 176.965 177.300 -0.280 0.000 1.233 99 P CA 0.773 63.491 63.100 -0.637 0.000 0.789 99 P CB 1.673 32.737 31.700 -1.060 0.000 0.951 100 E N -0.655 119.442 120.200 -0.172 0.000 2.393 100 E HA 0.170 4.520 4.350 -0.000 0.000 0.278 100 E C -1.366 175.219 176.600 -0.025 0.000 1.171 100 E CA -0.682 55.672 56.400 -0.077 0.000 0.904 100 E CB 0.397 30.050 29.700 -0.078 0.000 1.309 100 E HN 0.202 nan 8.360 nan 0.000 0.423 101 K N 1.621 122.018 120.400 -0.006 0.000 2.511 101 K HA -0.011 4.309 4.320 -0.000 0.000 0.280 101 K C -0.028 176.581 176.600 0.014 0.000 1.008 101 K CA 0.618 56.913 56.287 0.014 0.000 1.050 101 K CB 0.162 32.668 32.500 0.010 0.000 0.889 101 K HN 0.446 nan 8.250 nan 0.000 0.484 102 D N 3.060 123.477 120.400 0.030 0.000 2.154 102 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 102 D C 1.362 177.674 176.300 0.020 0.000 1.003 102 D CA 1.816 55.834 54.000 0.030 0.000 0.849 102 D CB 0.171 40.994 40.800 0.038 0.000 0.942 102 D HN 0.590 nan 8.370 nan 0.000 0.446 103 E N 0.604 120.814 120.200 0.017 0.000 2.033 103 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 103 E C 2.056 178.662 176.600 0.009 0.000 1.011 103 E CA 1.109 57.517 56.400 0.014 0.000 0.815 103 E CB -0.137 29.570 29.700 0.011 0.000 0.755 103 E HN 0.265 nan 8.360 nan 0.000 0.451 104 K N 0.572 120.974 120.400 0.003 0.000 2.059 104 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 104 K C 2.251 178.849 176.600 -0.004 0.000 1.050 104 K CA 1.577 57.861 56.287 -0.004 0.000 0.927 104 K CB -0.319 32.173 32.500 -0.014 0.000 0.714 104 K HN 0.183 nan 8.250 nan 0.000 0.447 105 I N 1.315 121.882 120.570 -0.005 0.000 2.315 105 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 105 I C 1.669 177.794 176.117 0.014 0.000 1.117 105 I CA 1.027 62.325 61.300 -0.003 0.000 1.404 105 I CB -0.369 37.624 38.000 -0.012 0.000 1.071 105 I HN 0.154 nan 8.210 nan 0.000 0.419 106 D N 1.186 121.598 120.400 0.019 0.000 2.221 106 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 106 D C 2.075 178.403 176.300 0.047 0.000 0.982 106 D CA 0.946 54.964 54.000 0.030 0.000 0.857 106 D CB -0.111 40.705 40.800 0.027 0.000 0.934 106 D HN 0.257 nan 8.370 nan 0.000 0.475 107 K N 0.466 120.888 120.400 0.036 0.000 2.148 107 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 107 K C 2.260 178.900 176.600 0.067 0.000 1.050 107 K CA 0.348 56.658 56.287 0.039 0.000 0.942 107 K CB 0.014 32.524 32.500 0.016 0.000 0.724 107 K HN 0.304 nan 8.250 nan 0.000 0.446 108 I N 0.389 120.998 120.570 0.065 0.000 2.339 108 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 108 I C 2.013 178.230 176.117 0.167 0.000 1.096 108 I CA 1.439 62.796 61.300 0.095 0.000 1.408 108 I CB -0.233 37.792 38.000 0.041 0.000 1.092 108 I HN 0.120 nan 8.210 nan 0.000 0.423 109 T N -2.411 112.190 114.554 0.077 0.000 3.054 109 T HA 0.199 4.549 4.350 -0.000 0.000 0.255 109 T C 1.746 176.415 174.700 -0.051 0.000 1.035 109 T CA 0.366 62.450 62.100 -0.026 0.000 0.941 109 T CB 0.200 69.045 68.868 -0.039 0.000 1.026 109 T HN 0.308 nan 8.240 nan 0.000 0.533 110 G N 2.067 110.908 108.800 0.068 0.000 2.462 110 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 110 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 110 G C 1.232 176.169 174.900 0.062 0.000 1.121 110 G CA 1.092 46.228 45.100 0.060 0.000 0.758 110 G HN 0.908 nan 8.290 nan 0.000 0.559 111 H N -1.406 117.668 119.070 0.007 0.000 2.539 111 H HA 0.451 5.007 4.556 -0.000 0.000 0.267 111 H C 0.833 176.166 175.328 0.009 0.000 0.982 111 H CA -0.573 55.479 56.048 0.007 0.000 1.146 111 H CB -0.066 29.699 29.762 0.006 0.000 1.382 111 H HN 0.165 nan 8.280 nan 0.000 0.577 112 L N 2.135 123.091 121.223 -0.444 0.000 2.380 112 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 112 L C 0.213 177.010 176.870 -0.122 0.000 1.138 112 L CA -0.411 54.247 54.840 -0.304 0.000 0.832 112 L CB 1.143 43.028 42.059 -0.291 0.000 1.124 112 L HN 0.279 nan 8.230 nan 0.000 0.454 113 K N 3.151 123.505 120.400 -0.076 0.000 2.295 113 K HA 0.343 4.663 4.320 -0.000 0.000 0.270 113 K C -0.507 176.073 176.600 -0.033 0.000 1.011 113 K CA -0.502 55.763 56.287 -0.037 0.000 0.953 113 K CB 0.749 33.237 32.500 -0.020 0.000 0.956 113 K HN 0.398 nan 8.250 nan 0.000 0.477 114 L N 3.199 124.410 121.223 -0.020 0.000 2.426 114 L HA 0.060 4.400 4.340 -0.000 0.000 0.271 114 L C 0.511 177.375 176.870 -0.011 0.000 1.169 114 L CA -0.479 54.353 54.840 -0.014 0.000 0.836 114 L CB 0.028 42.083 42.059 -0.007 0.000 1.112 114 L HN 0.469 nan 8.230 nan 0.000 0.465 115 L N 0.000 121.217 121.223 -0.010 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 115 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502