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 2ol3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QKVTQTQTSI SVMEKTTVTM DcVYETQDSY FLFWYKQTAS GEIVFLIRQD DATA SEQUENCE SYKKENATVG HYSLNFQKPK SSIGLIITAT QIEDSAVYFc AMRXGDYGGS DATA SEQUENCE GNKLIFGTGT LLSVKPGS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 1 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 2 K N 1.459 121.856 120.400 -0.005 0.000 2.457 2 K HA 0.296 4.607 4.320 -0.016 0.000 0.226 2 K C -0.117 176.496 176.600 0.023 0.000 1.114 2 K CA -0.215 56.076 56.287 0.006 0.000 1.089 2 K CB 0.717 33.219 32.500 0.003 0.000 1.739 2 K HN 0.082 nan 8.250 nan 0.000 0.473 3 V N 3.778 123.707 119.914 0.024 0.000 2.421 3 V HA 0.147 4.257 4.120 -0.016 0.000 0.271 3 V C -0.445 175.668 176.094 0.032 0.000 1.031 3 V CA 0.469 62.795 62.300 0.044 0.000 1.032 3 V CB 0.320 32.147 31.823 0.007 0.000 1.009 3 V HN 0.720 nan 8.190 nan 0.000 0.477 4 T N 4.062 118.638 114.554 0.037 0.000 2.863 4 T HA 0.616 4.957 4.350 -0.016 0.000 0.285 4 T C -0.689 174.037 174.700 0.043 0.000 1.009 4 T CA -0.753 61.368 62.100 0.035 0.000 0.989 4 T CB 1.819 70.703 68.868 0.027 0.000 1.004 4 T HN 0.741 nan 8.240 nan 0.000 0.455 5 Q N 1.648 121.479 119.800 0.050 0.000 2.363 5 Q HA 0.317 4.648 4.340 -0.016 0.000 0.265 5 Q C 0.957 176.993 176.000 0.059 0.000 1.032 5 Q CA -0.675 55.168 55.803 0.068 0.000 0.746 5 Q CB 1.827 30.608 28.738 0.073 0.000 1.237 5 Q HN 1.005 nan 8.270 nan 0.000 0.475 6 T N -0.763 113.824 114.554 0.055 0.000 2.904 6 T HA -0.107 4.234 4.350 -0.016 0.000 0.267 6 T C 0.512 175.234 174.700 0.037 0.000 1.059 6 T CA 0.594 62.717 62.100 0.039 0.000 1.137 6 T CB 0.144 69.030 68.868 0.031 0.000 0.879 6 T HN 0.419 nan 8.240 nan 0.000 0.467 7 Q N 1.888 121.716 119.800 0.046 0.000 2.286 7 Q HA 0.341 4.672 4.340 -0.016 0.000 0.267 7 Q C 1.102 177.121 176.000 0.032 0.000 1.028 7 Q CA 0.126 55.951 55.803 0.036 0.000 0.901 7 Q CB 1.012 29.774 28.738 0.040 0.000 1.183 7 Q HN 0.228 nan 8.270 nan 0.000 0.392 8 T N 0.174 114.742 114.554 0.022 0.000 2.896 8 T HA -0.004 4.336 4.350 -0.016 0.000 0.263 8 T C 0.492 175.199 174.700 0.012 0.000 1.050 8 T CA 0.825 62.935 62.100 0.016 0.000 1.140 8 T CB 0.218 69.094 68.868 0.015 0.000 0.877 8 T HN 0.477 nan 8.240 nan 0.000 0.457 9 S N -0.769 114.939 115.700 0.013 0.000 2.547 9 S HA 0.666 5.127 4.470 -0.016 0.000 0.270 9 S C -2.038 172.567 174.600 0.009 0.000 1.150 9 S CA -0.811 57.396 58.200 0.012 0.000 0.850 9 S CB 1.012 64.218 63.200 0.010 0.000 1.118 9 S HN 0.233 nan 8.310 nan 0.000 0.461 10 I N 2.407 122.981 120.570 0.006 0.000 2.512 10 I HA 0.400 4.560 4.170 -0.016 0.000 0.287 10 I C -0.653 175.461 176.117 -0.005 0.000 1.069 10 I CA -0.365 60.931 61.300 -0.006 0.000 1.056 10 I CB 2.164 40.149 38.000 -0.025 0.000 1.229 10 I HN 0.493 nan 8.210 nan 0.000 0.429 11 S N 5.494 121.191 115.700 -0.005 0.000 2.552 11 S HA 0.775 5.236 4.470 -0.016 0.000 0.314 11 S C -1.170 173.425 174.600 -0.007 0.000 1.099 11 S CA -0.449 57.750 58.200 -0.001 0.000 1.070 11 S CB 1.393 64.595 63.200 0.004 0.000 0.998 11 S HN 0.413 nan 8.310 nan 0.000 0.474 12 V N 6.019 125.929 119.914 -0.008 0.000 3.087 12 V HA 0.540 4.651 4.120 -0.016 0.000 0.306 12 V C -0.875 175.217 176.094 -0.004 0.000 1.187 12 V CA -1.043 61.250 62.300 -0.012 0.000 0.999 12 V CB 2.327 34.135 31.823 -0.025 0.000 1.049 12 V HN 0.883 nan 8.190 nan 0.000 0.431 13 M N 3.175 122.773 119.600 -0.004 0.000 2.245 13 M HA 0.264 4.734 4.480 -0.016 0.000 0.330 13 M C 0.570 176.873 176.300 0.004 0.000 1.098 13 M CA 0.248 55.549 55.300 0.002 0.000 1.172 13 M CB 0.308 32.909 32.600 0.000 0.000 1.467 13 M HN 0.895 nan 8.290 nan 0.000 0.454 14 E N 2.303 122.510 120.200 0.011 0.000 2.425 14 E HA 0.022 4.363 4.350 -0.016 0.000 0.258 14 E C -0.453 176.155 176.600 0.014 0.000 1.151 14 E CA -0.344 56.067 56.400 0.018 0.000 0.958 14 E CB 0.283 29.995 29.700 0.021 0.000 0.968 14 E HN 0.580 nan 8.360 nan 0.000 0.451 15 K N -0.627 119.786 120.400 0.021 0.000 3.088 15 K HA -0.152 4.159 4.320 -0.016 0.000 0.273 15 K C -0.843 175.761 176.600 0.008 0.000 1.111 15 K CA 1.123 57.420 56.287 0.017 0.000 0.803 15 K CB -1.835 30.671 32.500 0.010 0.000 1.226 15 K HN 0.648 nan 8.250 nan 0.000 0.485 16 T N 0.198 114.754 114.554 0.003 0.000 2.885 16 T HA 0.255 4.596 4.350 -0.016 0.000 0.285 16 T C 0.020 174.705 174.700 -0.024 0.000 1.019 16 T CA -0.571 61.523 62.100 -0.011 0.000 1.010 16 T CB 1.896 70.756 68.868 -0.014 0.000 1.022 16 T HN -0.057 nan 8.240 nan 0.000 0.466 17 T N 2.315 116.850 114.554 -0.032 0.000 2.779 17 T HA 0.423 4.764 4.350 -0.016 0.000 0.296 17 T C -0.396 174.262 174.700 -0.070 0.000 0.938 17 T CA -0.176 61.892 62.100 -0.052 0.000 1.119 17 T CB 0.487 69.328 68.868 -0.045 0.000 0.891 17 T HN 0.387 nan 8.240 nan 0.000 0.526 18 V N 4.229 124.079 119.914 -0.106 0.000 2.588 18 V HA 0.729 4.840 4.120 -0.016 0.000 0.304 18 V C -0.294 175.697 176.094 -0.171 0.000 1.042 18 V CA -0.466 61.758 62.300 -0.127 0.000 0.877 18 V CB 2.269 34.008 31.823 -0.140 0.000 0.996 18 V HN 0.888 nan 8.190 nan 0.000 0.425 19 T N 7.978 122.447 114.554 -0.143 0.000 2.833 19 T HA 0.577 4.918 4.350 -0.016 0.000 0.297 19 T C -0.582 174.040 174.700 -0.131 0.000 1.015 19 T CA -0.486 61.521 62.100 -0.155 0.000 0.963 19 T CB 0.414 69.222 68.868 -0.101 0.000 0.955 19 T HN 0.665 nan 8.240 nan 0.000 0.449 20 M N 4.667 124.153 119.600 -0.189 0.000 2.088 20 M HA 0.390 4.860 4.480 -0.016 0.000 0.346 20 M C -0.486 175.871 176.300 0.094 0.000 1.111 20 M CA -0.830 54.431 55.300 -0.065 0.000 1.017 20 M CB 0.963 33.494 32.600 -0.116 0.000 1.568 20 M HN 0.509 nan 8.290 nan 0.000 0.445 21 D N 1.778 122.266 120.400 0.147 0.000 2.344 21 D HA 0.371 5.002 4.640 -0.016 0.000 0.244 21 D C -0.791 175.689 176.300 0.301 0.000 1.134 21 D CA -0.302 53.812 54.000 0.191 0.000 0.930 21 D CB 1.317 42.178 40.800 0.102 0.000 1.175 21 D HN 0.597 nan 8.370 nan 0.000 0.437 22 c N 1.847 120.616 118.600 0.283 0.000 2.817 22 c HA 0.439 4.999 4.570 -0.016 0.000 0.385 22 c C -1.225 172.956 174.090 0.151 0.000 1.050 22 c CA -0.421 56.038 56.329 0.216 0.000 1.245 22 c CB -0.125 42.531 42.510 0.244 0.000 1.706 22 c HN 0.363 nan 8.230 nan 0.000 0.488 23 V N 7.064 127.018 119.914 0.067 0.000 2.532 23 V HA 0.676 4.787 4.120 -0.016 0.000 0.295 23 V C -0.381 175.720 176.094 0.012 0.000 1.041 23 V CA -0.242 62.038 62.300 -0.034 0.000 0.926 23 V CB 1.592 33.383 31.823 -0.053 0.000 0.992 23 V HN 0.846 nan 8.190 nan 0.000 0.457 24 Y N 1.035 121.334 120.300 -0.002 0.000 2.638 24 Y HA 0.859 5.406 4.550 -0.006 0.000 0.339 24 Y C -0.684 175.169 175.900 -0.077 0.000 1.084 24 Y CA -1.734 56.336 58.100 -0.051 0.000 1.068 24 Y CB 1.615 40.032 38.460 -0.073 0.000 1.294 24 Y HN 0.571 nan 8.280 nan 0.000 0.480 25 E N 0.786 121.108 120.200 0.203 0.000 2.275 25 E HA 0.522 4.862 4.350 -0.016 0.000 0.270 25 E C -1.620 174.975 176.600 -0.008 0.000 0.882 25 E CA -0.850 55.598 56.400 0.081 0.000 0.758 25 E CB 2.533 32.241 29.700 0.014 0.000 1.195 25 E HN 0.773 nan 8.360 nan 0.000 0.419 26 T N 1.002 115.520 114.554 -0.060 0.000 2.957 26 T HA 0.082 4.423 4.350 -0.016 0.000 0.336 26 T C -0.300 174.354 174.700 -0.077 0.000 1.462 26 T CA -0.332 61.673 62.100 -0.158 0.000 1.073 26 T CB 1.966 70.582 68.868 -0.420 0.000 1.319 26 T HN 0.482 nan 8.240 nan 0.000 0.485 27 Q N 1.044 120.816 119.800 -0.047 0.000 2.339 27 Q HA 0.089 4.420 4.340 -0.016 0.000 0.205 27 Q C -0.368 175.664 176.000 0.053 0.000 0.925 27 Q CA 0.214 56.025 55.803 0.014 0.000 0.898 27 Q CB 0.257 29.005 28.738 0.017 0.000 1.013 27 Q HN 0.678 nan 8.270 nan 0.000 0.504 28 D N 0.858 121.268 120.400 0.016 0.000 2.525 28 D HA -0.057 4.573 4.640 -0.016 0.000 0.235 28 D C 0.386 176.817 176.300 0.218 0.000 1.137 28 D CA 0.398 54.439 54.000 0.068 0.000 0.868 28 D CB 1.117 41.821 40.800 -0.159 0.000 1.180 28 D HN 0.010 nan 8.370 nan 0.000 0.465 29 S N 1.502 117.327 115.700 0.208 0.000 2.653 29 S HA 0.054 4.515 4.470 -0.016 0.000 0.233 29 S C -0.121 174.550 174.600 0.118 0.000 0.970 29 S CA 0.192 58.498 58.200 0.176 0.000 0.947 29 S CB -0.918 62.368 63.200 0.143 0.000 0.771 29 S HN 0.553 nan 8.310 nan 0.000 0.538 30 Y N -3.730 116.349 120.300 -0.368 0.000 3.125 30 Y HA 0.393 4.932 4.550 -0.018 0.000 0.426 30 Y C -1.916 173.478 175.900 -0.843 0.000 1.159 30 Y CA -2.328 55.538 58.100 -0.390 0.000 1.208 30 Y CB -0.298 37.998 38.460 -0.273 0.000 2.221 30 Y HN -0.136 nan 8.280 nan 0.000 0.439 31 F N 1.698 121.713 119.950 0.109 0.000 2.561 31 F HA 0.742 5.261 4.527 -0.014 0.000 0.313 31 F C -0.737 175.000 175.800 -0.104 0.000 1.126 31 F CA -0.862 57.081 58.000 -0.096 0.000 0.918 31 F CB 1.996 40.980 39.000 -0.027 0.000 1.199 31 F HN 0.478 nan 8.300 nan 0.000 0.444 32 L N 3.353 124.444 121.223 -0.219 0.000 2.322 32 L HA 0.671 5.001 4.340 -0.016 0.000 0.279 32 L C -1.067 175.611 176.870 -0.320 0.000 1.036 32 L CA -0.642 54.104 54.840 -0.157 0.000 0.807 32 L CB 1.221 43.179 42.059 -0.168 0.000 1.226 32 L HN 0.430 nan 8.230 nan 0.000 0.433 33 F N -0.205 119.762 119.950 0.028 0.000 2.620 33 F HA 0.567 5.085 4.527 -0.016 0.000 0.320 33 F C -0.979 174.833 175.800 0.021 0.000 1.069 33 F CA -0.757 57.325 58.000 0.136 0.000 0.953 33 F CB 1.863 41.048 39.000 0.308 0.000 1.322 33 F HN 0.287 nan 8.300 nan 0.000 0.479 34 W N 1.211 122.615 121.300 0.174 0.000 2.968 34 W HA 0.603 5.250 4.660 -0.022 0.000 0.337 34 W C -1.647 174.859 176.519 -0.021 0.000 1.060 34 W CA -0.555 56.867 57.345 0.128 0.000 1.240 34 W CB 1.441 30.882 29.460 -0.032 0.000 1.370 34 W HN 0.266 nan 8.180 nan 0.000 0.459 35 Y N 1.872 122.399 120.300 0.377 0.000 2.598 35 Y HA 0.570 5.110 4.550 -0.017 0.000 0.340 35 Y C 0.011 176.026 175.900 0.193 0.000 1.038 35 Y CA -1.507 56.767 58.100 0.291 0.000 1.100 35 Y CB 2.174 40.860 38.460 0.377 0.000 1.281 35 Y HN 0.160 nan 8.280 nan 0.000 0.488 36 K N 1.761 122.291 120.400 0.217 0.000 2.371 36 K HA 0.476 4.787 4.320 -0.016 0.000 0.251 36 K C -1.726 174.915 176.600 0.070 0.000 0.934 36 K CA -0.708 55.523 56.287 -0.094 0.000 0.798 36 K CB 2.205 34.521 32.500 -0.308 0.000 1.204 36 K HN 0.847 nan 8.250 nan 0.000 0.427 37 Q N 2.086 121.908 119.800 0.037 0.000 2.353 37 Q HA 0.338 4.668 4.340 -0.016 0.000 0.268 37 Q C -1.064 174.946 176.000 0.016 0.000 1.045 37 Q CA -0.642 55.217 55.803 0.092 0.000 0.811 37 Q CB 2.035 30.913 28.738 0.234 0.000 1.305 37 Q HN 0.854 nan 8.270 nan 0.000 0.447 38 T N -0.780 113.791 114.554 0.028 0.000 2.938 38 T HA 0.619 4.960 4.350 -0.016 0.000 0.285 38 T C 1.039 175.755 174.700 0.027 0.000 1.028 38 T CA -0.128 61.984 62.100 0.021 0.000 1.005 38 T CB 1.197 70.081 68.868 0.027 0.000 1.157 38 T HN 0.633 nan 8.240 nan 0.000 0.550 39 A N 1.046 123.881 122.820 0.025 0.000 1.948 39 A HA -0.096 4.214 4.320 -0.016 0.000 0.220 39 A C 2.509 180.106 177.584 0.021 0.000 1.177 39 A CA 2.405 54.456 52.037 0.023 0.000 0.636 39 A CB -1.649 17.364 19.000 0.022 0.000 0.815 39 A HN 1.205 nan 8.150 nan 0.000 0.449 40 S N -1.562 114.152 115.700 0.022 0.000 2.440 40 S HA 0.225 4.686 4.470 -0.016 0.000 0.238 40 S C 1.520 176.130 174.600 0.016 0.000 1.010 40 S CA 1.356 59.567 58.200 0.019 0.000 0.972 40 S CB -0.741 62.472 63.200 0.021 0.000 0.774 40 S HN 2.088 nan 8.310 nan 0.000 0.501 41 G N 1.369 110.181 108.800 0.020 0.000 2.140 41 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.211 41 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.211 41 G C -0.391 174.515 174.900 0.010 0.000 1.013 41 G CA -0.023 45.085 45.100 0.014 0.000 0.705 41 G HN 0.920 nan 8.290 nan 0.000 0.508 42 E N 0.399 120.614 120.200 0.025 0.000 2.183 42 E HA 0.723 5.064 4.350 -0.016 0.000 0.271 42 E C 0.162 176.795 176.600 0.055 0.000 0.919 42 E CA -1.405 55.014 56.400 0.030 0.000 0.781 42 E CB 1.790 31.513 29.700 0.038 0.000 1.140 42 E HN 0.085 nan 8.360 nan 0.000 0.402 43 I N 2.446 123.051 120.570 0.058 0.000 2.532 43 I HA 0.329 4.490 4.170 -0.016 0.000 0.292 43 I C -0.148 176.093 176.117 0.207 0.000 1.014 43 I CA -1.116 60.258 61.300 0.123 0.000 1.340 43 I CB 1.121 39.154 38.000 0.055 0.000 1.422 43 I HN 0.459 nan 8.210 nan 0.000 0.528 44 V N 5.895 125.980 119.914 0.286 0.000 2.612 44 V HA 0.252 4.362 4.120 -0.016 0.000 0.301 44 V C -0.410 175.842 176.094 0.263 0.000 1.059 44 V CA -0.748 61.708 62.300 0.261 0.000 0.886 44 V CB 2.069 33.987 31.823 0.158 0.000 1.007 44 V HN 0.537 nan 8.190 nan 0.000 0.426 45 F N 4.667 124.651 119.950 0.057 0.000 2.529 45 F HA 0.359 4.877 4.527 -0.015 0.000 0.365 45 F C 0.387 176.128 175.800 -0.098 0.000 1.102 45 F CA 0.296 58.118 58.000 -0.296 0.000 1.271 45 F CB 0.937 39.828 39.000 -0.182 0.000 1.120 45 F HN 0.369 nan 8.300 nan 0.000 0.579 46 L N 6.187 126.831 121.223 -0.965 0.000 2.519 46 L HA 0.499 4.829 4.340 -0.016 0.000 0.194 46 L C -0.031 176.435 176.870 -0.674 0.000 1.072 46 L CA 0.395 54.893 54.840 -0.570 0.000 0.845 46 L CB -0.107 41.652 42.059 -0.501 0.000 1.138 46 L HN 0.655 nan 8.230 nan 0.000 0.487 47 I N -1.484 118.493 120.570 -0.988 0.000 2.947 47 I HA 0.327 4.488 4.170 -0.016 0.000 0.301 47 I C -1.440 174.479 176.117 -0.330 0.000 1.453 47 I CA -0.701 60.303 61.300 -0.492 0.000 0.984 47 I CB 2.238 40.151 38.000 -0.144 0.000 1.333 47 I HN 0.043 nan 8.210 nan 0.000 0.475 48 R N 3.332 123.816 120.500 -0.026 0.000 2.867 48 R HA 0.634 4.965 4.340 -0.016 0.000 0.268 48 R C -1.790 174.418 176.300 -0.153 0.000 1.014 48 R CA -0.498 55.534 56.100 -0.115 0.000 0.946 48 R CB 2.145 32.401 30.300 -0.073 0.000 1.208 48 R HN 0.625 nan 8.270 nan 0.000 0.477 49 Q N 1.107 120.736 119.800 -0.286 0.000 2.347 49 Q HA 0.326 4.656 4.340 -0.016 0.000 0.271 49 Q C -1.901 173.819 176.000 -0.466 0.000 1.064 49 Q CA -0.595 55.004 55.803 -0.339 0.000 0.800 49 Q CB 2.120 30.616 28.738 -0.404 0.000 1.304 49 Q HN 0.487 nan 8.270 nan 0.000 0.438 50 D N 2.116 122.191 120.400 -0.541 0.000 2.303 50 D HA 0.114 4.744 4.640 -0.016 0.000 0.236 50 D C 0.567 176.214 176.300 -1.089 0.000 1.068 50 D CA 0.036 53.499 54.000 -0.894 0.000 0.830 50 D CB 1.860 42.206 40.800 -0.756 0.000 1.109 50 D HN 0.723 nan 8.370 nan 0.000 0.496 51 S N 2.257 117.180 115.700 -1.294 0.000 2.440 51 S HA -0.275 4.186 4.470 -0.016 0.000 0.240 51 S C 1.322 175.624 174.600 -0.495 0.000 1.014 51 S CA 0.939 58.527 58.200 -1.020 0.000 0.980 51 S CB -0.600 61.597 63.200 -1.671 0.000 0.775 51 S HN 0.613 nan 8.310 nan 0.000 0.499 52 Y N 0.451 120.554 120.300 -0.329 0.000 2.583 52 Y HA 0.617 5.159 4.550 -0.014 0.000 0.294 52 Y C 0.003 175.867 175.900 -0.061 0.000 1.170 52 Y CA -1.570 56.439 58.100 -0.151 0.000 1.265 52 Y CB -0.611 37.759 38.460 -0.150 0.000 1.119 52 Y HN 0.068 nan 8.280 nan 0.000 0.522 53 K N 0.895 121.305 120.400 0.016 0.000 2.483 53 K HA 0.274 4.584 4.320 -0.016 0.000 0.256 53 K C 0.023 176.712 176.600 0.149 0.000 0.961 53 K CA -0.649 55.690 56.287 0.087 0.000 0.873 53 K CB 1.597 34.106 32.500 0.015 0.000 1.107 53 K HN -0.078 nan 8.250 nan 0.000 0.432 54 K N 1.303 121.785 120.400 0.137 0.000 2.442 54 K HA -0.129 4.181 4.320 -0.016 0.000 0.198 54 K C 0.187 176.866 176.600 0.132 0.000 1.044 54 K CA 0.942 57.307 56.287 0.130 0.000 0.948 54 K CB 0.093 32.634 32.500 0.068 0.000 0.762 54 K HN 0.592 nan 8.250 nan 0.000 0.472 55 E N 0.593 120.865 120.200 0.121 0.000 2.214 55 E HA 0.190 4.531 4.350 -0.016 0.000 0.274 55 E C -0.816 175.857 176.600 0.122 0.000 0.977 55 E CA -0.962 55.498 56.400 0.100 0.000 0.827 55 E CB 0.744 30.482 29.700 0.064 0.000 1.130 55 E HN -0.061 nan 8.360 nan 0.000 0.394 56 N N 1.071 119.837 118.700 0.111 0.000 2.497 56 N HA 0.140 4.870 4.740 -0.016 0.000 0.268 56 N C -0.207 175.335 175.510 0.053 0.000 1.171 56 N CA -0.011 53.103 53.050 0.107 0.000 0.948 56 N CB 1.155 39.695 38.487 0.088 0.000 1.069 56 N HN 0.658 nan 8.380 nan 0.000 0.460 57 A N 2.068 124.904 122.820 0.027 0.000 2.406 57 A HA 0.448 4.759 4.320 -0.016 0.000 0.243 57 A C 0.222 177.816 177.584 0.017 0.000 1.082 57 A CA 0.185 52.228 52.037 0.009 0.000 0.786 57 A CB 0.280 19.269 19.000 -0.018 0.000 1.029 57 A HN 0.604 nan 8.150 nan 0.000 0.495 58 T N 0.142 114.709 114.554 0.023 0.000 2.993 58 T HA 0.572 4.913 4.350 -0.016 0.000 0.312 58 T C -1.114 173.606 174.700 0.033 0.000 1.115 58 T CA -0.328 61.786 62.100 0.025 0.000 1.027 58 T CB 1.436 70.314 68.868 0.018 0.000 1.116 58 T HN 0.825 nan 8.240 nan 0.000 0.464 59 V N 1.319 121.258 119.914 0.040 0.000 3.077 59 V HA 0.778 4.889 4.120 -0.016 0.000 0.299 59 V C 0.925 176.997 176.094 -0.038 0.000 1.276 59 V CA -0.015 62.304 62.300 0.032 0.000 0.993 59 V CB 1.623 33.495 31.823 0.081 0.000 1.076 59 V HN 1.294 nan 8.190 nan 0.000 0.434 60 G N 2.778 111.520 108.800 -0.095 0.000 2.661 60 G HA2 -0.339 3.611 3.960 -0.016 0.000 0.327 60 G HA3 -0.339 3.611 3.960 -0.016 0.000 0.327 60 G C 0.511 175.336 174.900 -0.126 0.000 1.320 60 G CA 1.397 46.376 45.100 -0.203 0.000 0.997 60 G HN 1.862 nan 8.290 nan 0.000 0.543 61 H N -1.726 117.074 119.070 -0.450 0.000 2.520 61 H HA 0.572 5.120 4.556 -0.014 0.000 0.284 61 H C 0.398 175.656 175.328 -0.116 0.000 1.037 61 H CA -0.605 55.301 56.048 -0.236 0.000 1.168 61 H CB -0.066 29.586 29.762 -0.183 0.000 1.497 61 H HN 0.522 nan 8.280 nan 0.000 0.547 62 Y N 1.254 121.508 120.300 -0.077 0.000 2.301 62 Y HA 0.438 4.978 4.550 -0.016 0.000 0.325 62 Y C 0.233 176.045 175.900 -0.147 0.000 1.203 62 Y CA -1.040 56.938 58.100 -0.205 0.000 1.255 62 Y CB 1.585 39.942 38.460 -0.172 0.000 1.232 62 Y HN 0.119 nan 8.280 nan 0.000 0.501 63 S N 2.812 118.496 115.700 -0.027 0.000 2.537 63 S HA 0.567 5.027 4.470 -0.016 0.000 0.270 63 S C -1.208 173.332 174.600 -0.101 0.000 1.142 63 S CA -0.861 57.311 58.200 -0.047 0.000 0.870 63 S CB 1.369 64.546 63.200 -0.039 0.000 1.112 63 S HN 0.437 nan 8.310 nan 0.000 0.466 64 L N 2.239 123.435 121.223 -0.046 0.000 2.334 64 L HA 0.582 4.913 4.340 -0.016 0.000 0.273 64 L C 0.379 177.279 176.870 0.050 0.000 1.013 64 L CA -0.603 54.225 54.840 -0.021 0.000 0.816 64 L CB 1.491 43.570 42.059 0.034 0.000 1.278 64 L HN 0.703 nan 8.230 nan 0.000 0.431 65 N N 1.981 120.726 118.700 0.075 0.000 3.271 65 N HA 0.114 4.845 4.740 -0.016 0.000 0.303 65 N C -0.572 175.050 175.510 0.187 0.000 1.415 65 N CA -0.553 52.553 53.050 0.094 0.000 1.159 65 N CB 0.342 38.854 38.487 0.041 0.000 1.432 65 N HN 0.361 nan 8.380 nan 0.000 0.521 66 F N 2.023 122.008 119.950 0.058 0.000 2.590 66 F HA 0.029 4.550 4.527 -0.009 0.000 0.389 66 F C 0.002 175.844 175.800 0.070 0.000 1.049 66 F CA 0.349 58.404 58.000 0.092 0.000 1.199 66 F CB 0.515 39.558 39.000 0.071 0.000 1.058 66 F HN 0.345 nan 8.300 nan 0.000 0.556 67 Q N 6.405 126.031 119.800 -0.290 0.000 3.122 67 Q HA 0.092 4.423 4.340 -0.016 0.000 0.282 67 Q C 1.185 176.898 176.000 -0.479 0.000 0.947 67 Q CA -0.408 55.171 55.803 -0.375 0.000 0.812 67 Q CB 1.245 29.895 28.738 -0.146 0.000 1.333 67 Q HN 0.803 nan 8.270 nan 0.000 0.430 68 K N 1.882 121.709 120.400 -0.955 0.000 2.071 68 K HA -0.202 4.109 4.320 -0.016 0.000 0.217 68 K C -0.688 175.827 176.600 -0.142 0.000 1.054 68 K CA 2.123 58.130 56.287 -0.468 0.000 0.937 68 K CB -0.274 31.989 32.500 -0.394 0.000 0.719 68 K HN 0.343 nan 8.250 nan 0.000 0.454 69 P HA -0.161 nan 4.420 nan 0.000 0.219 69 P C -0.035 177.211 177.300 -0.090 0.000 1.146 69 P CA 1.509 64.557 63.100 -0.086 0.000 0.808 69 P CB 0.078 31.727 31.700 -0.084 0.000 0.779 70 K N -0.373 119.952 120.400 -0.125 0.000 2.576 70 K HA 0.224 4.534 4.320 -0.016 0.000 0.209 70 K C 0.348 176.822 176.600 -0.211 0.000 1.049 70 K CA -0.200 56.009 56.287 -0.130 0.000 1.140 70 K CB 0.018 32.457 32.500 -0.101 0.000 0.871 70 K HN -0.142 nan 8.250 nan 0.000 0.479 71 S N 1.195 116.725 115.700 -0.283 0.000 3.365 71 S HA -0.177 4.283 4.470 -0.016 0.000 0.377 71 S C 0.128 174.220 174.600 -0.847 0.000 1.043 71 S CA 1.070 58.809 58.200 -0.768 0.000 1.101 71 S CB -1.057 61.700 63.200 -0.738 0.000 0.900 71 S HN 0.554 nan 8.310 nan 0.000 0.480 72 S N 0.065 115.598 115.700 -0.278 0.000 2.501 72 S HA 0.790 5.251 4.470 -0.016 0.000 0.301 72 S C -0.607 174.141 174.600 0.246 0.000 1.096 72 S CA -0.753 57.422 58.200 -0.041 0.000 1.063 72 S CB 1.521 64.710 63.200 -0.018 0.000 1.042 72 S HN 0.479 nan 8.310 nan 0.000 0.494 73 I N 3.981 124.762 120.570 0.352 0.000 2.878 73 I HA 0.446 4.607 4.170 -0.016 0.000 0.286 73 I C 0.235 176.651 176.117 0.499 0.000 1.593 73 I CA 0.095 61.682 61.300 0.480 0.000 0.806 73 I CB 0.530 38.894 38.000 0.605 0.000 1.811 73 I HN 0.790 nan 8.210 nan 0.000 0.593 74 G N 2.913 111.895 108.800 0.303 0.000 2.606 74 G HA2 0.427 4.378 3.960 -0.016 0.000 0.252 74 G HA3 0.427 4.378 3.960 -0.016 0.000 0.252 74 G C -0.877 173.942 174.900 -0.134 0.000 1.206 74 G CA -0.446 44.780 45.100 0.210 0.000 0.861 74 G HN 0.429 nan 8.290 nan 0.000 0.561 75 L N 0.494 121.328 121.223 -0.648 0.000 2.322 75 L HA 0.646 4.976 4.340 -0.016 0.000 0.279 75 L C -0.373 176.150 176.870 -0.579 0.000 1.036 75 L CA -0.662 53.552 54.840 -1.043 0.000 0.807 75 L CB 1.347 42.155 42.059 -2.085 0.000 1.226 75 L HN 0.397 nan 8.230 nan 0.000 0.433 76 I N 6.648 126.966 120.570 -0.420 0.000 2.437 76 I HA 0.339 4.499 4.170 -0.016 0.000 0.279 76 I C -0.682 175.278 176.117 -0.263 0.000 1.028 76 I CA -0.288 60.846 61.300 -0.278 0.000 1.142 76 I CB 1.048 38.948 38.000 -0.166 0.000 1.266 76 I HN 0.484 nan 8.210 nan 0.000 0.461 77 I N 5.870 126.258 120.570 -0.303 0.000 2.297 77 I HA 0.218 4.378 4.170 -0.016 0.000 0.291 77 I C 0.607 176.595 176.117 -0.215 0.000 1.033 77 I CA -0.313 60.798 61.300 -0.315 0.000 1.253 77 I CB 1.258 39.044 38.000 -0.357 0.000 1.396 77 I HN 0.519 nan 8.210 nan 0.000 0.476 78 T N 2.589 117.039 114.554 -0.173 0.000 2.867 78 T HA 0.629 4.969 4.350 -0.016 0.000 0.282 78 T C 0.569 175.341 174.700 0.120 0.000 1.000 78 T CA -0.236 61.849 62.100 -0.025 0.000 1.042 78 T CB 1.775 70.642 68.868 -0.001 0.000 0.973 78 T HN 0.956 nan 8.240 nan 0.000 0.465 79 A N 2.055 124.921 122.820 0.078 0.000 2.739 79 A HA -0.078 4.233 4.320 -0.016 0.000 0.296 79 A C 0.756 178.425 177.584 0.142 0.000 1.488 79 A CA 0.549 52.641 52.037 0.092 0.000 0.746 79 A CB -2.854 16.193 19.000 0.077 0.000 1.047 79 A HN 1.973 nan 8.150 nan 0.000 0.477 80 T N -1.697 112.919 114.554 0.103 0.000 2.649 80 T HA 0.434 4.775 4.350 -0.016 0.000 0.337 80 T C 0.138 174.898 174.700 0.100 0.000 1.070 80 T CA 0.738 62.908 62.100 0.117 0.000 1.052 80 T CB 0.642 69.533 68.868 0.039 0.000 0.994 80 T HN 1.809 nan 8.240 nan 0.000 0.544 81 Q N -0.665 119.199 119.800 0.107 0.000 2.832 81 Q HA 0.350 4.680 4.340 -0.016 0.000 0.322 81 Q C 0.207 176.253 176.000 0.076 0.000 0.842 81 Q CA -1.076 54.771 55.803 0.074 0.000 0.780 81 Q CB 0.486 29.260 28.738 0.059 0.000 1.411 81 Q HN 0.326 nan 8.270 nan 0.000 0.490 82 I N 0.122 120.726 120.570 0.057 0.000 2.700 82 I HA -0.179 3.982 4.170 -0.016 0.000 0.261 82 I C 1.110 177.267 176.117 0.068 0.000 1.219 82 I CA 1.340 62.672 61.300 0.054 0.000 1.463 82 I CB -1.193 36.830 38.000 0.038 0.000 1.092 82 I HN 0.629 nan 8.210 nan 0.000 0.452 83 E N 0.473 120.721 120.200 0.081 0.000 2.276 83 E HA -0.068 4.272 4.350 -0.016 0.000 0.193 83 E C 1.592 178.275 176.600 0.139 0.000 0.983 83 E CA 0.334 56.790 56.400 0.093 0.000 0.861 83 E CB -0.139 29.609 29.700 0.079 0.000 0.817 83 E HN 0.295 nan 8.360 nan 0.000 0.485 84 D N 0.600 121.110 120.400 0.182 0.000 2.178 84 D HA -0.043 4.587 4.640 -0.016 0.000 0.201 84 D C 0.010 176.478 176.300 0.280 0.000 0.980 84 D CA 0.631 54.797 54.000 0.276 0.000 0.842 84 D CB -0.244 40.719 40.800 0.271 0.000 0.948 84 D HN -0.080 nan 8.370 nan 0.000 0.472 85 S N 0.615 116.423 115.700 0.181 0.000 2.811 85 S HA 0.345 4.805 4.470 -0.016 0.000 0.325 85 S C 0.289 174.972 174.600 0.138 0.000 1.224 85 S CA 0.213 58.507 58.200 0.156 0.000 1.125 85 S CB 0.073 63.329 63.200 0.094 0.000 0.867 85 S HN 0.378 nan 8.310 nan 0.000 0.512 86 A N 3.352 126.272 122.820 0.167 0.000 2.457 86 A HA 0.631 4.941 4.320 -0.016 0.000 0.305 86 A C -1.362 176.221 177.584 -0.003 0.000 1.110 86 A CA -0.828 51.218 52.037 0.016 0.000 0.616 86 A CB 0.633 19.560 19.000 -0.120 0.000 1.371 86 A HN 0.534 nan 8.150 nan 0.000 0.525 87 V N 0.825 120.649 119.914 -0.151 0.000 2.370 87 V HA 0.450 4.561 4.120 -0.016 0.000 0.279 87 V C -1.167 174.689 176.094 -0.397 0.000 1.029 87 V CA -0.179 61.990 62.300 -0.219 0.000 0.870 87 V CB 0.386 32.019 31.823 -0.316 0.000 0.984 87 V HN 0.623 nan 8.190 nan 0.000 0.451 88 Y N 4.517 124.712 120.300 -0.174 0.000 2.341 88 Y HA 0.586 5.128 4.550 -0.013 0.000 0.340 88 Y C -0.092 175.785 175.900 -0.039 0.000 0.997 88 Y CA -0.218 57.913 58.100 0.052 0.000 1.149 88 Y CB 1.042 39.640 38.460 0.231 0.000 1.171 88 Y HN 0.516 nan 8.280 nan 0.000 0.494 89 F N 2.075 122.203 119.950 0.297 0.000 2.492 89 F HA 0.523 5.041 4.527 -0.015 0.000 0.327 89 F C -0.121 175.636 175.800 -0.072 0.000 1.079 89 F CA -0.904 57.190 58.000 0.158 0.000 0.967 89 F CB 1.261 40.400 39.000 0.231 0.000 1.169 89 F HN 0.382 nan 8.300 nan 0.000 0.472 90 c N 3.223 121.685 118.600 -0.230 0.000 2.322 90 c HA 0.940 5.501 4.570 -0.016 0.000 0.324 90 c C -0.484 173.409 174.090 -0.328 0.000 1.284 90 c CA -0.206 55.624 56.329 -0.830 0.000 1.606 90 c CB -0.676 41.131 42.510 -1.172 0.000 2.251 90 c HN 0.921 nan 8.230 nan 0.000 0.502 91 A N 7.140 129.787 122.820 -0.288 0.000 2.515 91 A HA 0.836 5.146 4.320 -0.016 0.000 0.298 91 A C -1.013 176.505 177.584 -0.110 0.000 1.059 91 A CA -0.526 51.295 52.037 -0.359 0.000 0.698 91 A CB 1.611 19.997 19.000 -1.024 0.000 1.289 91 A HN 1.053 nan 8.150 nan 0.000 0.404 92 M N 2.712 122.216 119.600 -0.159 0.000 2.326 92 M HA 0.482 4.952 4.480 -0.016 0.000 0.306 92 M C -0.270 176.000 176.300 -0.051 0.000 1.054 92 M CA -0.529 54.748 55.300 -0.039 0.000 0.922 92 M CB 1.534 34.020 32.600 -0.191 0.000 1.632 92 M HN 0.957 nan 8.290 nan 0.000 0.436 96 D N -0.167 120.125 120.400 -0.179 0.000 2.940 96 D HA 0.281 4.912 4.640 -0.016 0.000 0.304 96 D C -2.024 174.247 176.300 -0.048 0.000 1.255 96 D CA -0.378 53.571 54.000 -0.086 0.000 0.734 96 D CB 0.469 41.258 40.800 -0.018 0.000 1.261 96 D HN 0.416 nan 8.370 nan 0.000 0.436 97 Y N 0.335 120.657 120.300 0.037 0.000 2.354 97 Y HA 0.535 5.077 4.550 -0.014 0.000 0.330 97 Y C 0.989 176.908 175.900 0.031 0.000 1.011 97 Y CA 0.102 58.229 58.100 0.044 0.000 1.099 97 Y CB 1.984 40.477 38.460 0.054 0.000 1.179 97 Y HN 0.760 nan 8.280 nan 0.000 0.442 98 G N 2.295 111.237 108.800 0.235 0.000 3.102 98 G HA2 -0.274 3.677 3.960 -0.016 0.000 0.200 98 G HA3 -0.274 3.677 3.960 -0.016 0.000 0.200 98 G C 1.111 176.058 174.900 0.078 0.000 1.685 98 G CA -0.124 45.037 45.100 0.101 0.000 1.299 98 G HN 0.972 nan 8.290 nan 0.000 0.576 99 G N 1.259 110.102 108.800 0.072 0.000 3.181 99 G HA2 0.475 4.425 3.960 -0.016 0.000 0.219 99 G HA3 0.475 4.425 3.960 -0.016 0.000 0.219 99 G C 1.197 176.122 174.900 0.041 0.000 1.182 99 G CA 2.007 47.133 45.100 0.044 0.000 0.791 99 G HN 1.559 nan 8.290 nan 0.000 0.537 100 S N -0.932 114.811 115.700 0.071 0.000 4.041 100 S HA 0.663 5.124 4.470 -0.016 0.000 0.194 100 S C 1.812 176.445 174.600 0.055 0.000 0.942 100 S CA 0.883 59.117 58.200 0.056 0.000 1.642 100 S CB 0.026 63.272 63.200 0.075 0.000 0.665 100 S HN 1.341 nan 8.310 nan 0.000 0.698 101 G N 2.413 111.264 108.800 0.086 0.000 5.206 101 G HA2 -0.347 3.604 3.960 -0.016 0.000 0.328 101 G HA3 -0.347 3.604 3.960 -0.016 0.000 0.328 101 G C 0.646 175.539 174.900 -0.011 0.000 1.382 101 G CA 0.530 45.665 45.100 0.058 0.000 0.994 101 G HN 0.648 nan 8.290 nan 0.000 0.800 102 N N 1.817 120.501 118.700 -0.027 0.000 2.370 102 N HA 0.044 4.775 4.740 -0.016 0.000 0.198 102 N C 0.623 176.090 175.510 -0.072 0.000 1.156 102 N CA 0.572 53.584 53.050 -0.062 0.000 0.839 102 N CB 0.311 38.769 38.487 -0.049 0.000 0.989 102 N HN 0.549 nan 8.380 nan 0.000 0.468 103 K N 1.751 122.116 120.400 -0.058 0.000 2.296 103 K HA 0.186 4.497 4.320 -0.016 0.000 0.257 103 K C -0.919 175.617 176.600 -0.107 0.000 1.088 103 K CA -0.519 55.731 56.287 -0.061 0.000 0.980 103 K CB 0.204 32.687 32.500 -0.030 0.000 1.430 103 K HN -0.155 nan 8.250 nan 0.000 0.441 104 L N 4.567 125.686 121.223 -0.173 0.000 2.375 104 L HA 0.392 4.723 4.340 -0.016 0.000 0.271 104 L C 0.097 176.807 176.870 -0.267 0.000 1.107 104 L CA -0.267 54.372 54.840 -0.336 0.000 0.806 104 L CB 1.168 42.830 42.059 -0.662 0.000 1.146 104 L HN 0.506 nan 8.230 nan 0.000 0.447 105 I N 2.908 123.299 120.570 -0.299 0.000 2.330 105 I HA 0.288 4.449 4.170 -0.016 0.000 0.289 105 I C -0.590 175.369 176.117 -0.264 0.000 1.001 105 I CA -0.345 60.855 61.300 -0.167 0.000 1.193 105 I CB 0.672 38.606 38.000 -0.111 0.000 1.345 105 I HN 0.295 nan 8.210 nan 0.000 0.461 106 F N 3.318 123.193 119.950 -0.126 0.000 2.399 106 F HA 0.591 5.109 4.527 -0.016 0.000 0.328 106 F C 1.183 176.956 175.800 -0.044 0.000 1.084 106 F CA -0.241 57.687 58.000 -0.119 0.000 1.053 106 F CB 1.276 40.140 39.000 -0.227 0.000 1.209 106 F HN 0.389 nan 8.300 nan 0.000 0.502 107 G N -0.457 108.465 108.800 0.203 0.000 2.528 107 G HA2 0.340 4.290 3.960 -0.016 0.000 0.289 107 G HA3 0.340 4.290 3.960 -0.016 0.000 0.289 107 G C 0.875 175.928 174.900 0.256 0.000 1.192 107 G CA 0.018 45.213 45.100 0.157 0.000 0.921 107 G HN 0.778 nan 8.290 nan 0.000 0.512 108 T N -2.193 112.463 114.554 0.169 0.000 2.822 108 T HA 0.255 4.596 4.350 -0.016 0.000 0.270 108 T C 1.326 176.158 174.700 0.219 0.000 1.064 108 T CA 1.365 63.566 62.100 0.167 0.000 1.131 108 T CB -0.726 68.197 68.868 0.092 0.000 0.858 108 T HN 2.431 nan 8.240 nan 0.000 0.483 109 G N -0.598 108.298 108.800 0.160 0.000 2.788 109 G HA2 0.147 4.098 3.960 -0.016 0.000 0.686 109 G HA3 0.147 4.098 3.960 -0.016 0.000 0.686 109 G C -0.605 174.204 174.900 -0.152 0.000 1.147 109 G CA -0.505 44.474 45.100 -0.202 0.000 0.755 109 G HN 0.623 nan 8.290 nan 0.000 0.634 110 T N 2.194 116.651 114.554 -0.162 0.000 2.881 110 T HA 0.503 4.843 4.350 -0.016 0.000 0.291 110 T C -0.171 174.526 174.700 -0.005 0.000 0.990 110 T CA -0.509 61.579 62.100 -0.020 0.000 0.976 110 T CB 1.584 70.502 68.868 0.084 0.000 0.970 110 T HN 1.287 nan 8.240 nan 0.000 0.438 111 L N 5.066 126.284 121.223 -0.008 0.000 2.278 111 L HA 0.577 4.907 4.340 -0.016 0.000 0.287 111 L C -0.750 176.158 176.870 0.063 0.000 1.072 111 L CA -0.706 54.148 54.840 0.023 0.000 0.819 111 L CB 0.041 42.101 42.059 0.002 0.000 1.176 111 L HN 0.547 nan 8.230 nan 0.000 0.435 112 L N 4.784 126.087 121.223 0.134 0.000 2.292 112 L HA 0.519 4.849 4.340 -0.016 0.000 0.284 112 L C -0.030 176.889 176.870 0.083 0.000 1.065 112 L CA 0.572 55.466 54.840 0.090 0.000 0.806 112 L CB 1.421 43.527 42.059 0.079 0.000 1.175 112 L HN 0.766 nan 8.230 nan 0.000 0.431 113 S N 4.229 119.955 115.700 0.043 0.000 2.669 113 S HA 0.539 5.000 4.470 -0.016 0.000 0.315 113 S C -1.000 173.617 174.600 0.028 0.000 1.106 113 S CA -0.634 57.590 58.200 0.039 0.000 1.107 113 S CB 0.699 63.915 63.200 0.028 0.000 0.990 113 S HN 0.400 nan 8.310 nan 0.000 0.471 114 V N 7.106 127.044 119.914 0.039 0.000 2.339 114 V HA 0.311 4.422 4.120 -0.016 0.000 0.261 114 V C 0.350 176.460 176.094 0.027 0.000 1.058 114 V CA -0.530 61.788 62.300 0.031 0.000 0.897 114 V CB 0.558 32.409 31.823 0.046 0.000 1.052 114 V HN 0.706 nan 8.190 nan 0.000 0.480 115 K N 7.587 127.998 120.400 0.018 0.000 2.349 115 K HA 0.289 4.600 4.320 -0.016 0.000 0.288 115 K C -2.141 174.468 176.600 0.015 0.000 1.058 115 K CA -1.291 55.005 56.287 0.015 0.000 0.953 115 K CB 1.171 33.677 32.500 0.010 0.000 0.997 115 K HN 0.406 nan 8.250 nan 0.000 0.477 116 P HA -0.030 nan 4.420 nan 0.000 0.282 116 P C 0.345 177.652 177.300 0.010 0.000 1.286 116 P CA -0.065 63.043 63.100 0.014 0.000 0.777 116 P CB 0.577 32.286 31.700 0.015 0.000 1.184 117 G N -1.981 106.825 108.800 0.009 0.000 2.651 117 G HA2 0.263 4.214 3.960 -0.016 0.000 0.207 117 G HA3 0.263 4.214 3.960 -0.016 0.000 0.207 117 G C 0.402 175.306 174.900 0.006 0.000 1.131 117 G CA 0.539 45.643 45.100 0.007 0.000 0.816 117 G HN 0.754 nan 8.290 nan 0.000 0.534 118 S N 0.000 115.704 115.700 0.007 0.000 2.498 118 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 118 S CA 0.000 58.204 58.200 0.006 0.000 1.107 118 S CB 0.000 63.203 63.200 0.005 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517