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 1nam_1_A DATA FIRST_RESID 1 DATA SEQUENCE QKVTQTQTSI SVMEKTTVTM DcVYETQDSY FLFWYKQTAS GEIVFLIRQD DATA SEQUENCE SYKKENATVG HYSLNFQKPK SSIGLIITAT QIEDSAVYFc AMRXGDYGGS DATA SEQUENCE GNKLIFGTGT LLSVKP 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 0.000 176.013 176.000 0.022 0.000 1.003 1 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 2 K N 0.041 120.455 120.400 0.023 0.000 2.009 2 K HA -0.012 4.308 4.320 -0.000 0.000 0.210 2 K C 0.308 176.936 176.600 0.047 0.000 1.049 2 K CA 1.700 58.004 56.287 0.027 0.000 0.929 2 K CB 0.044 32.552 32.500 0.014 0.000 0.714 2 K HN 0.446 nan 8.250 nan 0.000 0.440 3 V N 1.920 121.858 119.914 0.039 0.000 2.444 3 V HA 0.179 4.299 4.120 -0.000 0.000 0.294 3 V C -0.533 175.593 176.094 0.054 0.000 1.022 3 V CA -0.610 61.718 62.300 0.047 0.000 0.850 3 V CB 1.828 33.649 31.823 -0.003 0.000 0.992 3 V HN 0.116 nan 8.190 nan 0.000 0.426 4 T N 4.939 119.531 114.554 0.064 0.000 2.809 4 T HA 0.427 4.776 4.350 -0.000 0.000 0.284 4 T C -0.459 174.290 174.700 0.082 0.000 0.992 4 T CA -0.478 61.661 62.100 0.066 0.000 0.957 4 T CB 1.252 70.150 68.868 0.051 0.000 0.942 4 T HN 0.655 nan 8.240 nan 0.000 0.439 5 Q N 1.782 121.640 119.800 0.095 0.000 2.466 5 Q HA 0.259 4.598 4.340 -0.000 0.000 0.242 5 Q C 1.070 177.131 176.000 0.102 0.000 1.046 5 Q CA -0.347 55.529 55.803 0.120 0.000 0.841 5 Q CB 1.077 29.904 28.738 0.149 0.000 1.193 5 Q HN 0.610 nan 8.270 nan 0.000 0.508 6 T N 1.858 116.466 114.554 0.090 0.000 2.778 6 T HA -0.177 4.172 4.350 -0.000 0.000 0.269 6 T C 0.204 174.943 174.700 0.065 0.000 1.050 6 T CA 1.518 63.659 62.100 0.069 0.000 1.137 6 T CB 0.154 69.058 68.868 0.059 0.000 0.860 6 T HN 0.505 nan 8.240 nan 0.000 0.468 7 Q N 0.430 120.276 119.800 0.076 0.000 2.257 7 Q HA 0.359 4.699 4.340 -0.000 0.000 0.255 7 Q C 1.080 177.118 176.000 0.062 0.000 0.920 7 Q CA -0.269 55.571 55.803 0.062 0.000 0.927 7 Q CB 1.523 30.295 28.738 0.057 0.000 1.229 7 Q HN 0.030 nan 8.270 nan 0.000 0.433 8 T N 0.177 114.760 114.554 0.048 0.000 2.770 8 T HA -0.035 4.315 4.350 -0.000 0.000 0.258 8 T C 0.615 175.338 174.700 0.038 0.000 1.039 8 T CA 1.163 63.289 62.100 0.044 0.000 1.143 8 T CB 0.152 69.042 68.868 0.036 0.000 0.866 8 T HN 0.737 nan 8.240 nan 0.000 0.428 9 S N 0.145 115.865 115.700 0.033 0.000 2.588 9 S HA 0.718 5.187 4.470 -0.000 0.000 0.275 9 S C -1.651 172.961 174.600 0.021 0.000 1.130 9 S CA -1.086 57.131 58.200 0.029 0.000 0.855 9 S CB 1.860 65.076 63.200 0.026 0.000 1.116 9 S HN 0.099 nan 8.310 nan 0.000 0.472 10 I N 1.435 122.014 120.570 0.016 0.000 2.582 10 I HA 0.553 4.723 4.170 -0.000 0.000 0.292 10 I C -0.432 175.687 176.117 0.005 0.000 1.066 10 I CA -0.471 60.830 61.300 0.002 0.000 1.053 10 I CB 1.754 39.742 38.000 -0.020 0.000 1.241 10 I HN 0.772 nan 8.210 nan 0.000 0.421 11 S N 5.108 120.809 115.700 0.002 0.000 2.478 11 S HA 0.847 5.317 4.470 -0.000 0.000 0.312 11 S C -0.517 174.081 174.600 -0.003 0.000 1.094 11 S CA -0.420 57.783 58.200 0.004 0.000 1.081 11 S CB 1.058 64.262 63.200 0.007 0.000 1.007 11 S HN 0.501 nan 8.310 nan 0.000 0.475 12 V N 2.388 122.300 119.914 -0.003 0.000 3.182 12 V HA 0.711 4.830 4.120 -0.000 0.000 0.308 12 V C -0.715 175.378 176.094 -0.003 0.000 1.240 12 V CA -1.276 61.020 62.300 -0.008 0.000 1.063 12 V CB 1.796 33.608 31.823 -0.018 0.000 1.076 12 V HN 0.665 nan 8.190 nan 0.000 0.446 13 M N 1.253 120.849 119.600 -0.005 0.000 2.227 13 M HA 0.497 4.977 4.480 -0.000 0.000 0.316 13 M C 0.267 176.565 176.300 -0.003 0.000 1.144 13 M CA -0.101 55.197 55.300 -0.003 0.000 1.121 13 M CB 0.303 32.900 32.600 -0.005 0.000 1.440 13 M HN 1.055 nan 8.290 nan 0.000 0.473 14 E N 0.615 120.815 120.200 -0.001 0.000 2.438 14 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 14 E C -0.018 176.577 176.600 -0.007 0.000 1.103 14 E CA 0.490 56.889 56.400 -0.002 0.000 0.959 14 E CB 0.417 30.116 29.700 -0.002 0.000 0.958 14 E HN 0.541 nan 8.360 nan 0.000 0.447 15 K N -0.625 119.769 120.400 -0.010 0.000 3.572 15 K HA -0.211 4.109 4.320 -0.000 0.000 0.306 15 K C 0.036 176.627 176.600 -0.015 0.000 1.286 15 K CA 1.402 57.680 56.287 -0.015 0.000 1.010 15 K CB -1.812 30.678 32.500 -0.016 0.000 1.268 15 K HN 0.716 nan 8.250 nan 0.000 0.438 16 T N -0.606 113.939 114.554 -0.015 0.000 2.689 16 T HA 0.266 4.616 4.350 -0.000 0.000 0.308 16 T C 0.548 175.233 174.700 -0.026 0.000 1.021 16 T CA -0.296 61.793 62.100 -0.020 0.000 0.973 16 T CB 1.067 69.923 68.868 -0.021 0.000 1.113 16 T HN 0.013 nan 8.240 nan 0.000 0.522 17 T N 1.359 115.893 114.554 -0.033 0.000 2.809 17 T HA 0.574 4.923 4.350 -0.000 0.000 0.284 17 T C -0.451 174.211 174.700 -0.063 0.000 0.992 17 T CA -0.673 61.399 62.100 -0.047 0.000 0.957 17 T CB 0.841 69.685 68.868 -0.041 0.000 0.942 17 T HN 0.545 nan 8.240 nan 0.000 0.439 18 V N 2.413 122.271 119.914 -0.094 0.000 2.581 18 V HA 0.705 4.825 4.120 -0.000 0.000 0.303 18 V C 0.217 176.219 176.094 -0.152 0.000 1.041 18 V CA -0.882 61.348 62.300 -0.116 0.000 0.907 18 V CB 1.800 33.537 31.823 -0.142 0.000 0.994 18 V HN 0.821 nan 8.190 nan 0.000 0.442 19 T N 5.954 120.432 114.554 -0.128 0.000 2.779 19 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 19 T C -0.271 174.349 174.700 -0.134 0.000 0.987 19 T CA -0.417 61.603 62.100 -0.135 0.000 0.966 19 T CB 1.004 69.830 68.868 -0.070 0.000 0.933 19 T HN 0.585 nan 8.240 nan 0.000 0.442 20 M N 3.139 122.620 119.600 -0.198 0.000 2.149 20 M HA 0.399 4.879 4.480 -0.000 0.000 0.342 20 M C -0.624 175.728 176.300 0.086 0.000 1.068 20 M CA -0.976 54.269 55.300 -0.092 0.000 0.991 20 M CB 1.151 33.620 32.600 -0.219 0.000 1.596 20 M HN 0.408 nan 8.290 nan 0.000 0.439 21 D N 1.921 122.413 120.400 0.153 0.000 2.357 21 D HA 0.371 5.011 4.640 -0.000 0.000 0.242 21 D C -0.411 176.092 176.300 0.338 0.000 1.153 21 D CA -0.020 54.103 54.000 0.205 0.000 0.918 21 D CB 1.619 42.497 40.800 0.131 0.000 1.181 21 D HN 0.691 nan 8.370 nan 0.000 0.435 22 c N 1.185 119.971 118.600 0.308 0.000 3.113 22 c HA 0.532 5.101 4.570 -0.000 0.000 0.376 22 c C -1.297 172.913 174.090 0.199 0.000 1.077 22 c CA -0.333 56.142 56.329 0.243 0.000 1.253 22 c CB 0.662 43.308 42.510 0.226 0.000 1.637 22 c HN 0.382 nan 8.230 nan 0.000 0.535 23 V N 5.537 125.530 119.914 0.131 0.000 2.914 23 V HA 0.789 4.909 4.120 -0.000 0.000 0.314 23 V C -0.981 175.161 176.094 0.079 0.000 1.084 23 V CA -0.359 61.971 62.300 0.050 0.000 0.963 23 V CB 2.235 34.050 31.823 -0.012 0.000 1.025 23 V HN 0.905 nan 8.190 nan 0.000 0.432 24 Y N 0.764 121.061 120.300 -0.006 0.000 2.615 24 Y HA 0.878 5.433 4.550 0.009 0.000 0.341 24 Y C -0.860 174.994 175.900 -0.078 0.000 1.089 24 Y CA -1.397 56.670 58.100 -0.054 0.000 1.049 24 Y CB 1.601 40.007 38.460 -0.089 0.000 1.296 24 Y HN 0.593 nan 8.280 nan 0.000 0.470 25 E N 0.747 121.019 120.200 0.119 0.000 2.272 25 E HA 0.606 4.956 4.350 -0.000 0.000 0.269 25 E C -1.443 175.176 176.600 0.030 0.000 0.877 25 E CA -1.129 55.292 56.400 0.035 0.000 0.755 25 E CB 2.614 32.308 29.700 -0.010 0.000 1.192 25 E HN 0.754 nan 8.360 nan 0.000 0.422 26 T N 0.642 115.183 114.554 -0.021 0.000 2.957 26 T HA 0.088 4.438 4.350 -0.000 0.000 0.336 26 T C -0.943 173.740 174.700 -0.027 0.000 1.462 26 T CA -0.533 61.530 62.100 -0.061 0.000 1.073 26 T CB 1.358 70.111 68.868 -0.191 0.000 1.319 26 T HN 0.559 nan 8.240 nan 0.000 0.485 27 Q N 1.437 121.246 119.800 0.014 0.000 2.220 27 Q HA 0.267 4.607 4.340 -0.000 0.000 0.205 27 Q C -0.628 175.421 176.000 0.081 0.000 0.865 27 Q CA -0.528 55.303 55.803 0.045 0.000 0.960 27 Q CB 0.284 29.046 28.738 0.040 0.000 1.097 27 Q HN 0.446 nan 8.270 nan 0.000 0.493 28 D N 1.611 122.072 120.400 0.102 0.000 2.382 28 D HA 0.083 4.723 4.640 -0.000 0.000 0.245 28 D C 0.390 176.816 176.300 0.210 0.000 1.120 28 D CA -0.048 54.044 54.000 0.154 0.000 0.890 28 D CB 1.503 42.411 40.800 0.179 0.000 1.201 28 D HN -0.044 nan 8.370 nan 0.000 0.433 29 S N 1.312 117.097 115.700 0.142 0.000 2.641 29 S HA 0.002 4.472 4.470 -0.000 0.000 0.239 29 S C -0.311 174.336 174.600 0.078 0.000 0.972 29 S CA 0.450 58.717 58.200 0.112 0.000 0.954 29 S CB -0.795 62.443 63.200 0.063 0.000 0.767 29 S HN 0.519 nan 8.310 nan 0.000 0.539 30 Y N -3.757 116.120 120.300 -0.705 0.000 2.993 30 Y HA 0.456 5.005 4.550 -0.002 0.000 0.413 30 Y C -1.927 173.192 175.900 -1.300 0.000 1.115 30 Y CA -2.409 55.181 58.100 -0.849 0.000 1.316 30 Y CB -0.038 38.216 38.460 -0.344 0.000 1.601 30 Y HN -0.134 nan 8.280 nan 0.000 0.503 31 F N 1.629 121.615 119.950 0.060 0.000 2.569 31 F HA 0.795 5.322 4.527 0.001 0.000 0.312 31 F C -0.947 174.701 175.800 -0.253 0.000 1.109 31 F CA -0.947 56.928 58.000 -0.209 0.000 0.919 31 F CB 2.195 41.133 39.000 -0.103 0.000 1.211 31 F HN 0.473 nan 8.300 nan 0.000 0.446 32 L N 3.401 124.333 121.223 -0.484 0.000 2.365 32 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 32 L C -1.329 175.217 176.870 -0.539 0.000 1.000 32 L CA -0.659 53.961 54.840 -0.368 0.000 0.819 32 L CB 1.891 43.707 42.059 -0.405 0.000 1.284 32 L HN 0.462 nan 8.230 nan 0.000 0.418 33 F N -0.167 119.715 119.950 -0.112 0.000 2.613 33 F HA 0.548 5.075 4.527 -0.000 0.000 0.314 33 F C -0.882 174.832 175.800 -0.143 0.000 1.075 33 F CA -1.032 56.970 58.000 0.004 0.000 0.945 33 F CB 1.546 40.638 39.000 0.152 0.000 1.310 33 F HN 0.271 nan 8.300 nan 0.000 0.467 34 W N 0.961 122.357 121.300 0.160 0.000 2.656 34 W HA 0.674 5.328 4.660 -0.009 0.000 0.327 34 W C -1.445 175.054 176.519 -0.034 0.000 1.041 34 W CA -0.554 56.857 57.345 0.110 0.000 1.229 34 W CB 1.547 30.989 29.460 -0.029 0.000 1.397 34 W HN 0.294 nan 8.180 nan 0.000 0.479 35 Y N 1.838 122.384 120.300 0.410 0.000 2.570 35 Y HA 0.497 5.046 4.550 -0.002 0.000 0.345 35 Y C -0.012 176.027 175.900 0.232 0.000 1.014 35 Y CA -1.402 56.879 58.100 0.302 0.000 1.063 35 Y CB 2.319 41.022 38.460 0.405 0.000 1.272 35 Y HN 0.287 nan 8.280 nan 0.000 0.477 36 K N 1.198 121.716 120.400 0.195 0.000 2.375 36 K HA 0.616 4.936 4.320 -0.000 0.000 0.249 36 K C -1.690 174.932 176.600 0.036 0.000 0.942 36 K CA -1.033 55.177 56.287 -0.129 0.000 0.806 36 K CB 2.596 34.697 32.500 -0.665 0.000 1.227 36 K HN 0.695 nan 8.250 nan 0.000 0.430 37 Q N 2.009 121.810 119.800 0.003 0.000 2.333 37 Q HA 0.270 4.610 4.340 -0.000 0.000 0.267 37 Q C -0.962 175.035 176.000 -0.005 0.000 1.012 37 Q CA -0.624 55.228 55.803 0.082 0.000 0.824 37 Q CB 1.909 30.800 28.738 0.254 0.000 1.290 37 Q HN 0.850 nan 8.270 nan 0.000 0.449 38 T N 0.031 114.593 114.554 0.013 0.000 2.862 38 T HA 0.551 4.901 4.350 -0.000 0.000 0.276 38 T C 1.253 175.963 174.700 0.018 0.000 0.974 38 T CA -0.108 61.996 62.100 0.007 0.000 0.966 38 T CB 1.215 70.094 68.868 0.019 0.000 1.072 38 T HN 0.687 nan 8.240 nan 0.000 0.538 39 A N 1.138 123.968 122.820 0.018 0.000 1.958 39 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 39 A C 2.441 180.036 177.584 0.018 0.000 1.178 39 A CA 2.459 54.507 52.037 0.019 0.000 0.642 39 A CB -1.504 17.508 19.000 0.019 0.000 0.816 39 A HN 1.285 nan 8.150 nan 0.000 0.453 40 S N -1.813 113.898 115.700 0.018 0.000 2.650 40 S HA 0.378 4.847 4.470 -0.000 0.000 0.219 40 S C 1.315 175.923 174.600 0.014 0.000 0.960 40 S CA 1.049 59.258 58.200 0.015 0.000 0.925 40 S CB -0.444 62.765 63.200 0.016 0.000 0.775 40 S HN 2.053 nan 8.310 nan 0.000 0.525 41 G N 1.394 110.205 108.800 0.018 0.000 2.157 41 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 41 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 41 G C -0.215 174.692 174.900 0.013 0.000 0.979 41 G CA 0.200 45.309 45.100 0.015 0.000 0.650 41 G HN 0.930 nan 8.290 nan 0.000 0.529 42 E N 0.171 120.385 120.200 0.024 0.000 2.331 42 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 42 E C -0.214 176.419 176.600 0.054 0.000 1.036 42 E CA -0.818 55.600 56.400 0.031 0.000 0.864 42 E CB 0.746 30.469 29.700 0.038 0.000 1.035 42 E HN 0.317 nan 8.360 nan 0.000 0.408 43 I N 4.366 124.974 120.570 0.063 0.000 2.337 43 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 43 I C -0.810 175.447 176.117 0.233 0.000 1.041 43 I CA -0.816 60.555 61.300 0.119 0.000 1.199 43 I CB 1.506 39.510 38.000 0.008 0.000 1.370 43 I HN 0.373 nan 8.210 nan 0.000 0.470 44 V N 7.065 127.126 119.914 0.245 0.000 2.394 44 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 44 V C -0.102 176.153 176.094 0.268 0.000 1.031 44 V CA -0.669 61.773 62.300 0.236 0.000 0.881 44 V CB 1.519 33.417 31.823 0.125 0.000 0.982 44 V HN 0.426 nan 8.190 nan 0.000 0.451 45 F N 5.359 125.356 119.950 0.078 0.000 2.484 45 F HA 0.346 4.873 4.527 -0.000 0.000 0.360 45 F C 0.376 176.057 175.800 -0.199 0.000 1.101 45 F CA 0.008 57.824 58.000 -0.306 0.000 1.251 45 F CB 0.888 39.714 39.000 -0.290 0.000 1.132 45 F HN 0.315 nan 8.300 nan 0.000 0.570 46 L N 5.842 126.255 121.223 -1.349 0.000 2.519 46 L HA 0.531 4.871 4.340 -0.000 0.000 0.194 46 L C -0.125 176.003 176.870 -1.236 0.000 1.072 46 L CA 0.341 54.522 54.840 -1.099 0.000 0.845 46 L CB -0.161 41.389 42.059 -0.849 0.000 1.138 46 L HN 0.696 nan 8.230 nan 0.000 0.487 47 I N -0.893 118.913 120.570 -1.273 0.000 2.793 47 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 47 I C -1.556 174.541 176.117 -0.034 0.000 1.610 47 I CA -0.655 60.371 61.300 -0.457 0.000 0.986 47 I CB 1.579 39.445 38.000 -0.224 0.000 1.402 47 I HN 0.144 nan 8.210 nan 0.000 0.500 48 R N 4.336 124.892 120.500 0.093 0.000 2.808 48 R HA 0.731 5.071 4.340 -0.000 0.000 0.272 48 R C -1.894 174.279 176.300 -0.212 0.000 0.995 48 R CA -0.823 55.208 56.100 -0.116 0.000 0.917 48 R CB 2.091 32.274 30.300 -0.195 0.000 1.217 48 R HN 0.526 nan 8.270 nan 0.000 0.471 49 Q N 1.431 120.995 119.800 -0.393 0.000 2.274 49 Q HA 0.303 4.643 4.340 -0.000 0.000 0.268 49 Q C -1.719 173.973 176.000 -0.513 0.000 1.015 49 Q CA -0.473 55.084 55.803 -0.409 0.000 0.775 49 Q CB 2.075 30.505 28.738 -0.513 0.000 1.256 49 Q HN 0.598 nan 8.270 nan 0.000 0.442 50 D N 1.891 122.024 120.400 -0.444 0.000 2.255 50 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 50 D C 0.569 176.404 176.300 -0.776 0.000 1.078 50 D CA 0.237 53.864 54.000 -0.621 0.000 0.896 50 D CB 1.784 42.166 40.800 -0.696 0.000 1.194 50 D HN 0.737 nan 8.370 nan 0.000 0.429 51 S N 1.732 116.847 115.700 -0.975 0.000 2.406 51 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 51 S C 1.757 176.161 174.600 -0.327 0.000 1.020 51 S CA 0.678 58.456 58.200 -0.704 0.000 0.965 51 S CB -0.547 61.783 63.200 -1.450 0.000 0.798 51 S HN 0.664 nan 8.310 nan 0.000 0.488 52 Y N 0.805 120.979 120.300 -0.209 0.000 2.523 52 Y HA 0.489 5.040 4.550 0.001 0.000 0.279 52 Y C 0.748 176.632 175.900 -0.027 0.000 1.139 52 Y CA -1.031 57.009 58.100 -0.100 0.000 1.296 52 Y CB -0.496 37.904 38.460 -0.100 0.000 1.045 52 Y HN -0.002 nan 8.280 nan 0.000 0.538 53 K N 2.562 122.878 120.400 -0.140 0.000 2.339 53 K HA 0.110 4.430 4.320 -0.000 0.000 0.286 53 K C 0.053 176.692 176.600 0.066 0.000 1.050 53 K CA -0.304 55.989 56.287 0.009 0.000 0.956 53 K CB 0.447 32.897 32.500 -0.084 0.000 0.990 53 K HN 0.092 nan 8.250 nan 0.000 0.475 54 K N 3.912 124.357 120.400 0.076 0.000 2.994 54 K HA 0.149 4.469 4.320 -0.000 0.000 0.231 54 K C -0.537 176.100 176.600 0.061 0.000 1.174 54 K CA 0.041 56.366 56.287 0.064 0.000 1.221 54 K CB 0.241 32.766 32.500 0.040 0.000 1.166 54 K HN 0.563 nan 8.250 nan 0.000 0.453 55 E N 1.259 121.510 120.200 0.084 0.000 2.335 55 E HA 0.161 4.511 4.350 -0.000 0.000 0.280 55 E C -1.197 175.463 176.600 0.100 0.000 0.918 55 E CA -0.645 55.799 56.400 0.074 0.000 0.765 55 E CB 1.466 31.196 29.700 0.050 0.000 1.218 55 E HN 0.075 nan 8.360 nan 0.000 0.425 56 N N 1.658 120.420 118.700 0.103 0.000 2.414 56 N HA 0.034 4.773 4.740 -0.000 0.000 0.268 56 N C -0.271 175.275 175.510 0.059 0.000 1.286 56 N CA 0.356 53.471 53.050 0.108 0.000 0.896 56 N CB 0.783 39.323 38.487 0.089 0.000 1.093 56 N HN 0.481 nan 8.380 nan 0.000 0.480 57 A N 2.332 125.174 122.820 0.037 0.000 2.507 57 A HA 0.350 4.669 4.320 -0.000 0.000 0.235 57 A C 0.834 178.431 177.584 0.022 0.000 1.070 57 A CA 0.235 52.281 52.037 0.016 0.000 0.768 57 A CB 0.222 19.215 19.000 -0.012 0.000 1.011 57 A HN 0.614 nan 8.150 nan 0.000 0.502 58 T N -0.398 114.172 114.554 0.026 0.000 2.982 58 T HA 0.562 4.912 4.350 -0.000 0.000 0.321 58 T C -1.449 173.277 174.700 0.043 0.000 1.229 58 T CA -0.033 62.084 62.100 0.030 0.000 1.044 58 T CB 1.001 69.883 68.868 0.023 0.000 1.184 58 T HN 1.602 nan 8.240 nan 0.000 0.477 59 V N 2.391 122.342 119.914 0.061 0.000 2.737 59 V HA 0.788 4.907 4.120 -0.000 0.000 0.298 59 V C 1.130 177.279 176.094 0.091 0.000 1.163 59 V CA -0.140 62.208 62.300 0.081 0.000 0.925 59 V CB 0.567 32.451 31.823 0.101 0.000 1.037 59 V HN 1.711 nan 8.190 nan 0.000 0.433 60 G N 4.090 112.925 108.800 0.058 0.000 2.583 60 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.292 60 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.292 60 G C 0.521 175.438 174.900 0.028 0.000 1.203 60 G CA 1.371 46.495 45.100 0.039 0.000 0.987 60 G HN 1.974 nan 8.290 nan 0.000 0.554 61 H N -1.258 117.633 119.070 -0.298 0.000 2.539 61 H HA 0.478 5.034 4.556 0.001 0.000 0.267 61 H C 0.731 175.897 175.328 -0.269 0.000 0.982 61 H CA -0.052 55.827 56.048 -0.282 0.000 1.146 61 H CB -0.023 29.559 29.762 -0.300 0.000 1.382 61 H HN 0.493 nan 8.280 nan 0.000 0.577 62 Y N 2.505 122.687 120.300 -0.196 0.000 2.335 62 Y HA 0.262 4.810 4.550 -0.002 0.000 0.331 62 Y C 0.342 176.151 175.900 -0.151 0.000 1.094 62 Y CA -0.618 57.330 58.100 -0.252 0.000 1.253 62 Y CB 1.202 39.514 38.460 -0.246 0.000 1.203 62 Y HN 0.270 nan 8.280 nan 0.000 0.508 63 S N 3.516 119.209 115.700 -0.012 0.000 2.537 63 S HA 0.668 5.138 4.470 -0.000 0.000 0.270 63 S C -1.439 173.129 174.600 -0.054 0.000 1.142 63 S CA -1.078 57.109 58.200 -0.022 0.000 0.870 63 S CB 1.063 64.253 63.200 -0.016 0.000 1.112 63 S HN 0.585 nan 8.310 nan 0.000 0.466 64 L N 2.239 123.454 121.223 -0.012 0.000 2.360 64 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 64 L C -0.212 176.698 176.870 0.066 0.000 1.057 64 L CA -0.872 53.980 54.840 0.020 0.000 0.803 64 L CB 1.260 43.353 42.059 0.057 0.000 1.207 64 L HN 0.815 nan 8.230 nan 0.000 0.445 65 N N 2.068 120.830 118.700 0.103 0.000 2.626 65 N HA 0.200 4.940 4.740 -0.000 0.000 0.242 65 N C -1.382 174.275 175.510 0.245 0.000 1.005 65 N CA -0.379 52.749 53.050 0.130 0.000 0.905 65 N CB 0.524 39.057 38.487 0.077 0.000 1.128 65 N HN 0.272 nan 8.380 nan 0.000 0.512 66 F N 2.771 122.760 119.950 0.064 0.000 2.405 66 F HA 0.425 4.951 4.527 -0.002 0.000 0.355 66 F C -0.362 175.489 175.800 0.084 0.000 1.121 66 F CA -0.803 57.252 58.000 0.092 0.000 1.112 66 F CB 0.873 39.909 39.000 0.061 0.000 1.126 66 F HN 0.426 nan 8.300 nan 0.000 0.481 67 Q N 6.002 125.823 119.800 0.035 0.000 2.907 67 Q HA 0.123 4.462 4.340 -0.000 0.000 0.262 67 Q C 0.960 176.817 176.000 -0.238 0.000 0.997 67 Q CA -0.421 55.272 55.803 -0.184 0.000 0.797 67 Q CB 1.606 30.329 28.738 -0.026 0.000 1.228 67 Q HN 0.723 nan 8.270 nan 0.000 0.466 68 K N 1.505 121.542 120.400 -0.605 0.000 2.066 68 K HA -0.234 4.086 4.320 -0.000 0.000 0.221 68 K C -0.911 175.646 176.600 -0.070 0.000 1.056 68 K CA 2.474 58.605 56.287 -0.260 0.000 0.950 68 K CB -0.426 31.897 32.500 -0.296 0.000 0.726 68 K HN 0.322 nan 8.250 nan 0.000 0.456 69 P HA -0.139 nan 4.420 nan 0.000 0.217 69 P C 0.058 177.318 177.300 -0.067 0.000 1.150 69 P CA 1.428 64.492 63.100 -0.060 0.000 0.832 69 P CB 0.127 31.790 31.700 -0.061 0.000 0.787 70 K N -0.755 119.600 120.400 -0.076 0.000 2.505 70 K HA 0.166 4.486 4.320 -0.000 0.000 0.192 70 K C 0.384 176.895 176.600 -0.149 0.000 1.025 70 K CA 0.151 56.389 56.287 -0.081 0.000 1.086 70 K CB -0.361 32.111 32.500 -0.047 0.000 0.840 70 K HN -0.084 nan 8.250 nan 0.000 0.514 71 S N 1.184 116.750 115.700 -0.224 0.000 3.549 71 S HA -0.152 4.318 4.470 -0.000 0.000 0.366 71 S C -0.130 174.081 174.600 -0.650 0.000 1.012 71 S CA 0.904 58.711 58.200 -0.655 0.000 1.141 71 S CB -1.065 61.742 63.200 -0.655 0.000 0.910 71 S HN 0.573 nan 8.310 nan 0.000 0.471 72 S N 0.026 115.679 115.700 -0.078 0.000 2.542 72 S HA 0.839 5.309 4.470 -0.000 0.000 0.293 72 S C -0.855 174.000 174.600 0.425 0.000 1.089 72 S CA -0.777 57.507 58.200 0.139 0.000 0.961 72 S CB 1.789 65.035 63.200 0.077 0.000 1.062 72 S HN 0.580 nan 8.310 nan 0.000 0.483 73 I N 3.577 124.397 120.570 0.417 0.000 2.700 73 I HA 0.505 4.675 4.170 -0.000 0.000 0.272 73 I C 0.154 176.548 176.117 0.462 0.000 1.293 73 I CA 0.141 61.712 61.300 0.453 0.000 0.989 73 I CB 0.741 38.982 38.000 0.402 0.000 1.301 73 I HN 0.801 nan 8.210 nan 0.000 0.525 74 G N 4.649 113.637 108.800 0.313 0.000 2.539 74 G HA2 0.463 4.422 3.960 -0.000 0.000 0.258 74 G HA3 0.463 4.422 3.960 -0.000 0.000 0.258 74 G C -1.101 173.808 174.900 0.016 0.000 1.202 74 G CA -0.483 44.741 45.100 0.208 0.000 0.851 74 G HN 0.565 nan 8.290 nan 0.000 0.556 75 L N 1.615 122.613 121.223 -0.376 0.000 2.305 75 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 75 L C -0.576 176.011 176.870 -0.472 0.000 1.013 75 L CA -0.643 53.751 54.840 -0.743 0.000 0.819 75 L CB 1.251 42.221 42.059 -1.815 0.000 1.227 75 L HN 0.393 nan 8.230 nan 0.000 0.417 76 I N 6.292 126.686 120.570 -0.293 0.000 2.336 76 I HA 0.388 4.557 4.170 -0.000 0.000 0.292 76 I C -0.484 175.513 176.117 -0.200 0.000 0.991 76 I CA -0.311 60.864 61.300 -0.207 0.000 1.227 76 I CB 1.409 39.339 38.000 -0.116 0.000 1.366 76 I HN 0.531 nan 8.210 nan 0.000 0.466 77 I N 5.770 126.211 120.570 -0.215 0.000 2.339 77 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 77 I C -0.047 176.001 176.117 -0.114 0.000 0.994 77 I CA -0.273 60.902 61.300 -0.208 0.000 1.191 77 I CB 1.647 39.496 38.000 -0.252 0.000 1.343 77 I HN 0.536 nan 8.210 nan 0.000 0.458 78 T N 3.470 117.988 114.554 -0.060 0.000 2.867 78 T HA 0.656 5.006 4.350 -0.000 0.000 0.282 78 T C 0.267 174.982 174.700 0.026 0.000 1.000 78 T CA -0.639 61.449 62.100 -0.019 0.000 1.042 78 T CB 1.627 70.485 68.868 -0.017 0.000 0.973 78 T HN 0.916 nan 8.240 nan 0.000 0.465 79 A N 2.326 125.147 122.820 0.001 0.000 2.108 79 A HA -0.020 4.299 4.320 -0.000 0.000 0.270 79 A C 0.628 178.228 177.584 0.027 0.000 1.390 79 A CA 0.173 52.208 52.037 -0.004 0.000 0.729 79 A CB -2.480 16.501 19.000 -0.033 0.000 1.185 79 A HN 1.522 nan 8.150 nan 0.000 0.318 80 T N 0.163 114.728 114.554 0.020 0.000 2.888 80 T HA 0.498 4.848 4.350 -0.000 0.000 0.301 80 T C 0.044 174.761 174.700 0.028 0.000 1.001 80 T CA 0.208 62.330 62.100 0.037 0.000 1.147 80 T CB 1.283 70.154 68.868 0.006 0.000 0.931 80 T HN 0.753 nan 8.240 nan 0.000 0.541 81 Q N 1.436 121.267 119.800 0.051 0.000 2.241 81 Q HA 0.451 4.791 4.340 -0.000 0.000 0.262 81 Q C 0.979 177.007 176.000 0.046 0.000 1.014 81 Q CA -1.011 54.806 55.803 0.025 0.000 0.885 81 Q CB 1.589 30.325 28.738 -0.003 0.000 1.311 81 Q HN 0.684 nan 8.270 nan 0.000 0.461 82 I N 1.156 121.745 120.570 0.031 0.000 2.208 82 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 82 I C 1.941 178.092 176.117 0.057 0.000 1.097 82 I CA 1.841 63.164 61.300 0.038 0.000 1.363 82 I CB -0.100 37.915 38.000 0.024 0.000 1.051 82 I HN 0.717 nan 8.210 nan 0.000 0.413 83 E N -0.606 119.630 120.200 0.060 0.000 2.516 83 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 83 E C 1.054 177.728 176.600 0.123 0.000 1.069 83 E CA 0.877 57.323 56.400 0.076 0.000 0.876 83 E CB -0.325 29.413 29.700 0.062 0.000 0.843 83 E HN 0.394 nan 8.360 nan 0.000 0.530 84 D N 0.679 121.169 120.400 0.149 0.000 2.349 84 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 84 D C -0.301 176.156 176.300 0.262 0.000 1.029 84 D CA 0.272 54.413 54.000 0.235 0.000 0.879 84 D CB 0.226 41.151 40.800 0.208 0.000 0.906 84 D HN 0.041 nan 8.370 nan 0.000 0.528 85 S N 0.473 116.274 115.700 0.168 0.000 2.448 85 S HA 0.590 5.059 4.470 -0.000 0.000 0.279 85 S C 0.214 174.887 174.600 0.122 0.000 1.195 85 S CA -0.417 57.873 58.200 0.149 0.000 1.051 85 S CB 1.379 64.632 63.200 0.088 0.000 0.948 85 S HN 0.302 nan 8.310 nan 0.000 0.493 86 A N 3.286 126.193 122.820 0.145 0.000 2.573 86 A HA 0.688 5.007 4.320 -0.000 0.000 0.310 86 A C -1.400 176.178 177.584 -0.010 0.000 1.142 86 A CA -0.698 51.337 52.037 -0.004 0.000 0.620 86 A CB 0.467 19.366 19.000 -0.168 0.000 1.382 86 A HN 0.505 nan 8.150 nan 0.000 0.545 87 V N 0.461 120.288 119.914 -0.145 0.000 2.481 87 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 87 V C -1.161 174.692 176.094 -0.402 0.000 1.042 87 V CA -0.094 62.074 62.300 -0.220 0.000 0.928 87 V CB 0.753 32.375 31.823 -0.335 0.000 0.986 87 V HN 0.633 nan 8.190 nan 0.000 0.462 88 Y N 3.772 123.939 120.300 -0.221 0.000 2.331 88 Y HA 0.581 5.132 4.550 0.002 0.000 0.338 88 Y C -0.239 175.673 175.900 0.021 0.000 0.976 88 Y CA -0.363 57.749 58.100 0.020 0.000 1.137 88 Y CB 1.474 40.028 38.460 0.157 0.000 1.172 88 Y HN 0.510 nan 8.280 nan 0.000 0.478 89 F N 2.573 122.809 119.950 0.478 0.000 2.436 89 F HA 0.446 4.973 4.527 -0.001 0.000 0.340 89 F C 0.028 175.843 175.800 0.026 0.000 1.113 89 F CA -0.832 57.360 58.000 0.319 0.000 1.022 89 F CB 1.052 40.284 39.000 0.387 0.000 1.128 89 F HN 0.408 nan 8.300 nan 0.000 0.466 90 c N 4.147 122.601 118.600 -0.243 0.000 2.319 90 c HA 0.933 5.503 4.570 -0.000 0.000 0.335 90 c C -0.181 173.675 174.090 -0.391 0.000 1.274 90 c CA -0.150 55.628 56.329 -0.918 0.000 1.806 90 c CB -0.831 40.964 42.510 -1.193 0.000 2.329 90 c HN 0.923 nan 8.230 nan 0.000 0.524 91 A N 6.830 129.417 122.820 -0.388 0.000 2.527 91 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 91 A C -1.062 176.433 177.584 -0.149 0.000 1.117 91 A CA -0.622 51.145 52.037 -0.449 0.000 0.723 91 A CB 1.704 20.073 19.000 -1.053 0.000 1.313 91 A HN 1.081 nan 8.150 nan 0.000 0.411 92 M N 1.216 120.722 119.600 -0.158 0.000 2.421 92 M HA 0.443 4.923 4.480 -0.000 0.000 0.287 92 M C -0.729 175.596 176.300 0.042 0.000 1.183 92 M CA -0.698 54.606 55.300 0.008 0.000 0.916 92 M CB 1.691 34.220 32.600 -0.119 0.000 1.701 92 M HN 0.830 nan 8.290 nan 0.000 0.470 96 D N 1.474 121.932 120.400 0.097 0.000 4.807 96 D HA -0.274 4.366 4.640 -0.000 0.000 0.089 96 D C -0.434 175.947 176.300 0.135 0.000 0.920 96 D CA 0.500 54.577 54.000 0.127 0.000 0.535 96 D CB 0.490 41.342 40.800 0.087 0.000 1.119 96 D HN 0.336 nan 8.370 nan 0.000 0.589 97 Y N 2.196 122.538 120.300 0.069 0.000 2.544 97 Y HA 0.349 4.899 4.550 -0.001 0.000 0.330 97 Y C 1.169 177.094 175.900 0.041 0.000 1.136 97 Y CA 1.677 59.814 58.100 0.061 0.000 1.417 97 Y CB 0.503 39.009 38.460 0.077 0.000 1.229 97 Y HN 0.664 nan 8.280 nan 0.000 0.532 98 G N 3.312 111.864 108.800 -0.413 0.000 1.853 98 G HA2 0.431 4.391 3.960 -0.000 0.000 0.225 98 G HA3 0.431 4.391 3.960 -0.000 0.000 0.225 98 G C 0.334 175.086 174.900 -0.248 0.000 1.960 98 G CA -0.175 44.777 45.100 -0.247 0.000 0.909 98 G HN 1.313 nan 8.290 nan 0.000 0.599 99 G N 2.510 111.147 108.800 -0.271 0.000 4.293 99 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.222 99 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.222 99 G C 2.499 177.288 174.900 -0.185 0.000 1.452 99 G CA 2.976 47.967 45.100 -0.181 0.000 1.312 99 G HN 2.441 nan 8.290 nan 0.000 0.709 100 S N 0.381 115.985 115.700 -0.160 0.000 2.574 100 S HA -0.021 4.449 4.470 -0.000 0.000 0.307 100 S C 3.041 177.570 174.600 -0.118 0.000 1.244 100 S CA 3.220 61.346 58.200 -0.125 0.000 1.144 100 S CB -1.028 62.106 63.200 -0.110 0.000 1.130 100 S HN 2.921 nan 8.310 nan 0.000 0.444 101 G N 1.859 110.562 108.800 -0.162 0.000 3.355 101 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.247 101 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.247 101 G C -0.135 174.736 174.900 -0.048 0.000 1.818 101 G CA 0.129 45.171 45.100 -0.098 0.000 1.309 101 G HN 0.720 nan 8.290 nan 0.000 0.546 102 N N 1.454 120.130 118.700 -0.040 0.000 2.818 102 N HA 0.410 5.150 4.740 -0.000 0.000 0.301 102 N C -0.728 174.757 175.510 -0.041 0.000 1.821 102 N CA -0.102 52.930 53.050 -0.030 0.000 0.930 102 N CB 0.983 39.445 38.487 -0.041 0.000 1.263 102 N HN 0.481 nan 8.380 nan 0.000 0.487 103 K N 1.443 121.827 120.400 -0.027 0.000 2.266 103 K HA 0.311 4.631 4.320 -0.000 0.000 0.274 103 K C -0.586 175.988 176.600 -0.044 0.000 1.090 103 K CA -0.343 55.926 56.287 -0.031 0.000 0.925 103 K CB 0.559 33.044 32.500 -0.025 0.000 1.225 103 K HN 0.233 nan 8.250 nan 0.000 0.458 104 L N 5.760 126.935 121.223 -0.081 0.000 2.326 104 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 104 L C -0.161 176.637 176.870 -0.120 0.000 1.092 104 L CA -0.639 54.093 54.840 -0.180 0.000 0.810 104 L CB 0.989 42.872 42.059 -0.293 0.000 1.153 104 L HN 0.553 nan 8.230 nan 0.000 0.439 105 I N 3.748 124.208 120.570 -0.184 0.000 2.339 105 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 105 I C -0.518 175.483 176.117 -0.193 0.000 0.994 105 I CA -0.293 60.954 61.300 -0.089 0.000 1.191 105 I CB 1.429 39.397 38.000 -0.052 0.000 1.343 105 I HN 0.361 nan 8.210 nan 0.000 0.458 106 F N 3.071 122.966 119.950 -0.091 0.000 2.425 106 F HA 0.597 5.124 4.527 -0.000 0.000 0.331 106 F C 1.134 176.921 175.800 -0.022 0.000 1.085 106 F CA -0.209 57.737 58.000 -0.089 0.000 1.028 106 F CB 1.724 40.603 39.000 -0.201 0.000 1.177 106 F HN 0.434 nan 8.300 nan 0.000 0.487 107 G N -0.308 108.620 108.800 0.214 0.000 2.588 107 G HA2 0.353 4.313 3.960 -0.000 0.000 0.281 107 G HA3 0.353 4.313 3.960 -0.000 0.000 0.281 107 G C 0.683 175.766 174.900 0.305 0.000 1.236 107 G CA -0.079 45.137 45.100 0.193 0.000 0.969 107 G HN 0.699 nan 8.290 nan 0.000 0.504 108 T N -2.670 112.025 114.554 0.236 0.000 3.085 108 T HA 0.395 4.744 4.350 -0.000 0.000 0.263 108 T C 1.284 176.179 174.700 0.325 0.000 1.127 108 T CA 0.884 63.132 62.100 0.247 0.000 1.103 108 T CB -0.518 68.438 68.868 0.146 0.000 0.921 108 T HN 2.231 nan 8.240 nan 0.000 0.510 109 G N 0.089 109.057 108.800 0.280 0.000 2.712 109 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 109 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 109 G C -0.607 174.273 174.900 -0.034 0.000 1.321 109 G CA -0.573 44.495 45.100 -0.053 0.000 0.813 109 G HN 0.539 nan 8.290 nan 0.000 0.599 110 T N 1.657 116.182 114.554 -0.049 0.000 2.841 110 T HA 0.530 4.879 4.350 -0.000 0.000 0.285 110 T C -0.138 174.587 174.700 0.042 0.000 0.991 110 T CA -0.515 61.612 62.100 0.046 0.000 0.966 110 T CB 1.719 70.666 68.868 0.132 0.000 0.962 110 T HN 0.975 nan 8.240 nan 0.000 0.438 111 L N 4.119 125.363 121.223 0.034 0.000 2.349 111 L HA 0.663 5.002 4.340 -0.000 0.000 0.275 111 L C -0.892 176.026 176.870 0.080 0.000 1.115 111 L CA -0.690 54.180 54.840 0.049 0.000 0.820 111 L CB 0.640 42.716 42.059 0.029 0.000 1.135 111 L HN 0.584 nan 8.230 nan 0.000 0.445 112 L N 4.350 125.649 121.223 0.128 0.000 2.343 112 L HA 0.543 4.882 4.340 -0.000 0.000 0.278 112 L C -0.570 176.352 176.870 0.087 0.000 0.996 112 L CA 0.288 55.186 54.840 0.097 0.000 0.831 112 L CB 1.736 43.857 42.059 0.102 0.000 1.232 112 L HN 0.637 nan 8.230 nan 0.000 0.413 113 S N 3.905 119.633 115.700 0.048 0.000 2.433 113 S HA 0.693 5.162 4.470 -0.000 0.000 0.310 113 S C -0.832 173.787 174.600 0.031 0.000 1.097 113 S CA -0.508 57.717 58.200 0.041 0.000 1.103 113 S CB 0.836 64.054 63.200 0.029 0.000 0.992 113 S HN 0.454 nan 8.310 nan 0.000 0.469 114 V N 6.147 126.084 119.914 0.038 0.000 2.328 114 V HA 0.405 4.525 4.120 -0.000 0.000 0.278 114 V C -0.161 175.946 176.094 0.022 0.000 1.021 114 V CA -0.872 61.444 62.300 0.028 0.000 0.838 114 V CB 1.057 32.902 31.823 0.036 0.000 0.999 114 V HN 0.654 nan 8.190 nan 0.000 0.447 115 K N 7.456 127.864 120.400 0.014 0.000 2.234 115 K HA 0.457 4.777 4.320 -0.000 0.000 0.282 115 K C -2.185 174.420 176.600 0.009 0.000 1.039 115 K CA -1.560 54.733 56.287 0.011 0.000 0.928 115 K CB 0.974 33.479 32.500 0.008 0.000 1.039 115 K HN 0.396 nan 8.250 nan 0.000 0.470 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.103 63.100 0.006 0.000 0.800 116 P CB 0.000 31.704 31.700 0.007 0.000 0.726