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 1yzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG SVQAGGSLRL ScAVSGSTYS PcTTGWVRQA PGKGLEWVSS DATA SEQUENCE ISSPGTIYYQ DSVKGRFTIS RDNAKNTVYL QMNSLQREDT GMYYcQIQcG DATA SEQUENCE VXXIREYWGQ GTQVTVS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.210 176.300 -0.150 0.000 2.045 1 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 1 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 2 V N 0.739 120.526 119.914 -0.213 0.000 2.509 2 V HA 0.599 4.719 4.120 0.000 0.000 0.289 2 V C -0.042 175.940 176.094 -0.187 0.000 1.026 2 V CA -0.539 61.586 62.300 -0.291 0.000 0.872 2 V CB 1.292 32.724 31.823 -0.651 0.000 1.017 2 V HN 0.707 nan 8.190 nan 0.000 0.436 3 Q N 5.075 124.807 119.800 -0.113 0.000 2.314 3 Q HA 0.802 5.142 4.340 0.000 0.000 0.259 3 Q C -0.929 175.038 176.000 -0.055 0.000 0.951 3 Q CA -0.394 55.374 55.803 -0.057 0.000 0.909 3 Q CB 1.742 30.462 28.738 -0.031 0.000 1.236 3 Q HN 0.811 nan 8.270 nan 0.000 0.444 4 L N 2.704 123.909 121.223 -0.031 0.000 2.277 4 L HA 0.522 4.862 4.340 0.000 0.000 0.284 4 L C -0.693 176.179 176.870 0.003 0.000 1.028 4 L CA -1.068 53.750 54.840 -0.036 0.000 0.835 4 L CB 1.625 43.659 42.059 -0.043 0.000 1.215 4 L HN 0.508 nan 8.230 nan 0.000 0.425 5 V N 1.731 121.646 119.914 0.002 0.000 2.347 5 V HA 0.232 4.352 4.120 0.000 0.000 0.280 5 V C 0.180 176.305 176.094 0.052 0.000 1.021 5 V CA -0.632 61.687 62.300 0.033 0.000 0.847 5 V CB 1.472 33.312 31.823 0.029 0.000 0.990 5 V HN 0.757 nan 8.190 nan 0.000 0.444 6 E N 2.713 122.965 120.200 0.087 0.000 2.212 6 E HA 0.908 5.258 4.350 0.000 0.000 0.270 6 E C -0.142 176.550 176.600 0.153 0.000 0.956 6 E CA -0.419 56.077 56.400 0.161 0.000 0.825 6 E CB 2.376 32.209 29.700 0.223 0.000 1.167 6 E HN 1.066 nan 8.360 nan 0.000 0.400 7 S N -1.360 114.446 115.700 0.177 0.000 2.724 7 S HA 0.741 5.211 4.470 0.000 0.000 0.278 7 S C 1.041 175.684 174.600 0.071 0.000 1.190 7 S CA -0.245 58.017 58.200 0.104 0.000 0.860 7 S CB 0.888 64.136 63.200 0.079 0.000 1.206 7 S HN 2.157 nan 8.310 nan 0.000 0.507 8 G N -0.466 108.347 108.800 0.022 0.000 2.175 8 G HA2 0.049 4.009 3.960 0.000 0.000 0.244 8 G HA3 0.049 4.009 3.960 0.000 0.000 0.244 8 G C 0.819 175.673 174.900 -0.077 0.000 0.982 8 G CA 0.387 45.470 45.100 -0.028 0.000 0.641 8 G HN 1.551 nan 8.290 nan 0.000 0.527 9 G N -0.635 108.132 108.800 -0.056 0.000 2.631 9 G HA2 0.732 4.692 3.960 0.000 0.000 0.271 9 G HA3 0.732 4.692 3.960 0.000 0.000 0.271 9 G C 0.777 175.634 174.900 -0.072 0.000 1.302 9 G CA 1.126 46.178 45.100 -0.082 0.000 1.002 9 G HN 1.891 nan 8.290 nan 0.000 0.519 10 G N -2.103 106.656 108.800 -0.067 0.000 2.350 10 G HA2 0.424 4.384 3.960 0.000 0.000 0.282 10 G HA3 0.424 4.384 3.960 0.000 0.000 0.282 10 G C -0.854 174.018 174.900 -0.047 0.000 1.314 10 G CA 0.348 45.417 45.100 -0.051 0.000 0.915 10 G HN 1.310 nan 8.290 nan 0.000 0.499 11 S N -1.025 114.653 115.700 -0.038 0.000 2.449 11 S HA 0.772 5.242 4.470 0.000 0.000 0.310 11 S C -0.187 174.391 174.600 -0.036 0.000 1.096 11 S CA -0.385 57.797 58.200 -0.029 0.000 1.095 11 S CB 1.213 64.402 63.200 -0.017 0.000 1.007 11 S HN 1.186 nan 8.310 nan 0.000 0.474 12 V N 2.577 122.470 119.914 -0.035 0.000 3.113 12 V HA 0.648 4.768 4.120 0.000 0.000 0.316 12 V C -0.039 176.041 176.094 -0.023 0.000 1.125 12 V CA -0.853 61.424 62.300 -0.038 0.000 1.026 12 V CB 1.989 33.779 31.823 -0.055 0.000 1.080 12 V HN 0.737 nan 8.190 nan 0.000 0.444 13 Q N 0.761 120.548 119.800 -0.023 0.000 2.282 13 Q HA 0.718 5.058 4.340 0.000 0.000 0.260 13 Q C 0.032 176.025 176.000 -0.012 0.000 0.964 13 Q CA -0.260 55.534 55.803 -0.014 0.000 0.880 13 Q CB 1.440 30.169 28.738 -0.015 0.000 1.286 13 Q HN 1.609 nan 8.270 nan 0.000 0.445 14 A N 1.833 124.650 122.820 -0.004 0.000 2.587 14 A HA 0.432 4.752 4.320 0.000 0.000 0.235 14 A C 1.513 179.095 177.584 -0.004 0.000 1.044 14 A CA 1.016 53.053 52.037 0.001 0.000 0.754 14 A CB -0.894 18.109 19.000 0.004 0.000 0.968 14 A HN 2.332 nan 8.150 nan 0.000 0.509 15 G N 1.363 110.163 108.800 -0.001 0.000 2.241 15 G HA2 -0.037 3.923 3.960 0.000 0.000 0.244 15 G HA3 -0.037 3.923 3.960 0.000 0.000 0.244 15 G C 1.183 176.075 174.900 -0.014 0.000 0.998 15 G CA 0.695 45.792 45.100 -0.005 0.000 0.621 15 G HN 2.058 nan 8.290 nan 0.000 0.519 16 G N -0.312 108.476 108.800 -0.021 0.000 2.583 16 G HA2 0.537 4.497 3.960 0.000 0.000 0.275 16 G HA3 0.537 4.497 3.960 0.000 0.000 0.275 16 G C 0.171 175.042 174.900 -0.049 0.000 1.342 16 G CA 1.104 46.182 45.100 -0.035 0.000 1.030 16 G HN 1.374 nan 8.290 nan 0.000 0.520 17 S N -1.851 113.806 115.700 -0.071 0.000 2.595 17 S HA 0.749 5.219 4.470 0.000 0.000 0.281 17 S C -1.218 173.301 174.600 -0.136 0.000 1.117 17 S CA -0.739 57.399 58.200 -0.103 0.000 0.873 17 S CB 1.273 64.418 63.200 -0.092 0.000 1.108 17 S HN 0.567 nan 8.310 nan 0.000 0.477 18 L N 2.307 123.412 121.223 -0.196 0.000 2.506 18 L HA 0.607 4.947 4.340 0.000 0.000 0.257 18 L C -1.152 175.549 176.870 -0.282 0.000 0.964 18 L CA -0.633 54.072 54.840 -0.224 0.000 0.836 18 L CB 2.331 44.236 42.059 -0.256 0.000 1.384 18 L HN 0.843 nan 8.230 nan 0.000 0.410 19 R N 3.750 124.106 120.500 -0.240 0.000 2.513 19 R HA 0.735 5.075 4.340 0.000 0.000 0.301 19 R C -1.916 174.257 176.300 -0.212 0.000 0.968 19 R CA -0.542 55.415 56.100 -0.238 0.000 0.872 19 R CB 1.535 31.725 30.300 -0.184 0.000 1.177 19 R HN 0.584 nan 8.270 nan 0.000 0.444 20 L N 2.237 123.293 121.223 -0.278 0.000 2.334 20 L HA 0.565 4.905 4.340 0.000 0.000 0.270 20 L C -0.316 176.604 176.870 0.084 0.000 1.018 20 L CA -0.982 53.719 54.840 -0.232 0.000 0.811 20 L CB 2.274 43.928 42.059 -0.675 0.000 1.271 20 L HN 0.673 nan 8.230 nan 0.000 0.443 21 S N 0.329 116.191 115.700 0.269 0.000 2.538 21 S HA 0.375 4.845 4.470 0.000 0.000 0.288 21 S C -1.216 173.633 174.600 0.415 0.000 1.108 21 S CA -0.517 57.910 58.200 0.379 0.000 0.971 21 S CB 1.831 65.222 63.200 0.317 0.000 1.041 21 S HN 0.668 nan 8.310 nan 0.000 0.483 22 c N 4.106 122.872 118.600 0.276 0.000 2.321 22 c HA 0.796 5.366 4.570 0.000 0.000 0.323 22 c C 0.362 174.417 174.090 -0.059 0.000 1.191 22 c CA -0.528 55.819 56.329 0.031 0.000 1.455 22 c CB -1.423 40.900 42.510 -0.313 0.000 2.083 22 c HN 0.950 nan 8.230 nan 0.000 0.442 23 A N 5.673 128.474 122.820 -0.030 0.000 2.309 23 A HA 0.614 4.934 4.320 0.000 0.000 0.290 23 A C -0.256 177.288 177.584 -0.065 0.000 1.206 23 A CA -0.183 51.826 52.037 -0.046 0.000 0.850 23 A CB 0.410 19.405 19.000 -0.009 0.000 1.118 23 A HN 0.957 nan 8.150 nan 0.000 0.523 24 V N 2.877 122.742 119.914 -0.080 0.000 2.370 24 V HA 0.553 4.673 4.120 0.000 0.000 0.279 24 V C 0.487 176.538 176.094 -0.072 0.000 1.029 24 V CA -0.178 62.070 62.300 -0.087 0.000 0.870 24 V CB 1.060 32.824 31.823 -0.097 0.000 0.984 24 V HN 0.880 nan 8.190 nan 0.000 0.451 25 S N 3.480 119.135 115.700 -0.075 0.000 2.557 25 S HA 0.685 5.155 4.470 0.000 0.000 0.291 25 S C 0.538 175.089 174.600 -0.082 0.000 1.116 25 S CA 0.412 58.574 58.200 -0.063 0.000 0.992 25 S CB 1.328 64.502 63.200 -0.044 0.000 1.028 25 S HN 1.923 nan 8.310 nan 0.000 0.484 26 G N 2.240 110.998 108.800 -0.071 0.000 2.149 26 G HA2 -0.082 3.879 3.960 0.000 0.000 0.235 26 G HA3 -0.082 3.879 3.960 0.000 0.000 0.235 26 G C 0.210 175.051 174.900 -0.099 0.000 1.018 26 G CA 0.174 45.227 45.100 -0.079 0.000 0.728 26 G HN 1.436 nan 8.290 nan 0.000 0.508 27 S N 0.375 116.023 115.700 -0.086 0.000 2.409 27 S HA 0.669 5.140 4.470 0.000 0.000 0.308 27 S C 1.406 175.990 174.600 -0.027 0.000 1.080 27 S CA 0.804 58.960 58.200 -0.074 0.000 1.081 27 S CB 0.219 63.380 63.200 -0.066 0.000 1.009 27 S HN 1.348 nan 8.310 nan 0.000 0.502 28 T N -0.133 114.419 114.554 -0.004 0.000 3.067 28 T HA 0.114 4.464 4.350 0.000 0.000 0.257 28 T C 0.437 175.168 174.700 0.052 0.000 1.105 28 T CA 0.255 62.365 62.100 0.016 0.000 1.104 28 T CB -0.453 68.429 68.868 0.023 0.000 0.925 28 T HN 0.516 nan 8.240 nan 0.000 0.498 29 Y N 3.399 123.672 120.300 -0.045 0.000 2.301 29 Y HA 0.452 5.002 4.550 -0.000 0.000 0.325 29 Y C 1.108 176.989 175.900 -0.031 0.000 1.203 29 Y CA -0.885 57.196 58.100 -0.031 0.000 1.255 29 Y CB 1.073 39.521 38.460 -0.020 0.000 1.232 29 Y HN 0.360 nan 8.280 nan 0.000 0.501 30 S N 3.458 118.900 115.700 -0.430 0.000 2.822 30 S HA -0.017 4.453 4.470 0.000 0.000 0.251 30 S C -2.381 172.206 174.600 -0.023 0.000 1.441 30 S CA -0.510 57.541 58.200 -0.249 0.000 0.983 30 S CB -1.329 61.646 63.200 -0.375 0.000 0.910 30 S HN 0.622 nan 8.310 nan 0.000 0.557 31 P HA 0.289 nan 4.420 nan 0.000 0.262 31 P C -0.093 177.248 177.300 0.068 0.000 1.182 31 P CA -0.662 62.448 63.100 0.017 0.000 0.761 31 P CB -0.510 31.191 31.700 0.001 0.000 0.795 32 c N 1.227 119.860 118.600 0.054 0.000 2.710 32 c HA 0.697 5.267 4.570 0.000 0.000 0.367 32 c C 0.774 174.872 174.090 0.014 0.000 1.315 32 c CA -0.361 55.999 56.329 0.052 0.000 1.764 32 c CB 1.390 43.923 42.510 0.037 0.000 2.182 32 c HN 0.607 nan 8.230 nan 0.000 0.491 33 T N 1.813 116.364 114.554 -0.004 0.000 2.767 33 T HA 0.474 4.824 4.350 0.000 0.000 0.288 33 T C -0.231 174.451 174.700 -0.029 0.000 0.963 33 T CA 0.251 62.347 62.100 -0.006 0.000 1.019 33 T CB 0.663 69.526 68.868 -0.008 0.000 0.923 33 T HN 0.715 nan 8.240 nan 0.000 0.468 34 T N 2.775 117.317 114.554 -0.021 0.000 2.792 34 T HA 0.725 5.075 4.350 0.000 0.000 0.280 34 T C 0.343 175.032 174.700 -0.018 0.000 0.990 34 T CA -0.677 61.381 62.100 -0.071 0.000 0.960 34 T CB 1.599 70.409 68.868 -0.098 0.000 0.939 34 T HN 0.775 nan 8.240 nan 0.000 0.439 35 G N 1.300 110.069 108.800 -0.053 0.000 2.827 35 G HA2 0.696 4.656 3.960 0.000 0.000 0.296 35 G HA3 0.696 4.656 3.960 0.000 0.000 0.296 35 G C -2.323 172.556 174.900 -0.035 0.000 1.362 35 G CA -0.891 44.272 45.100 0.104 0.000 0.809 35 G HN 0.586 nan 8.290 nan 0.000 0.522 36 W N -0.118 121.273 121.300 0.152 0.000 2.883 36 W HA 0.588 5.248 4.660 -0.000 0.000 0.335 36 W C -0.273 176.362 176.519 0.193 0.000 1.083 36 W CA -0.811 56.653 57.345 0.198 0.000 1.233 36 W CB 2.189 31.774 29.460 0.208 0.000 1.412 36 W HN 0.444 nan 8.180 nan 0.000 0.490 37 V N 0.015 120.232 119.914 0.506 0.000 2.680 37 V HA 0.931 5.051 4.120 0.000 0.000 0.309 37 V C -0.340 175.924 176.094 0.284 0.000 1.052 37 V CA -1.115 61.406 62.300 0.368 0.000 0.908 37 V CB 1.188 33.243 31.823 0.387 0.000 1.001 37 V HN 0.516 nan 8.190 nan 0.000 0.431 38 R N 2.295 122.823 120.500 0.046 0.000 2.778 38 R HA 0.778 5.118 4.340 0.000 0.000 0.277 38 R C -0.736 175.536 176.300 -0.046 0.000 0.977 38 R CA -0.684 55.288 56.100 -0.214 0.000 0.950 38 R CB 1.382 31.169 30.300 -0.855 0.000 1.165 38 R HN 1.077 nan 8.270 nan 0.000 0.474 39 Q N 0.729 120.527 119.800 -0.003 0.000 2.357 39 Q HA 0.667 5.007 4.340 0.000 0.000 0.266 39 Q C -1.435 174.567 176.000 0.005 0.000 1.021 39 Q CA -0.448 55.385 55.803 0.050 0.000 0.784 39 Q CB 1.954 30.792 28.738 0.167 0.000 1.243 39 Q HN 1.021 nan 8.270 nan 0.000 0.465 40 A N 5.218 128.035 122.820 -0.005 0.000 2.356 40 A HA 0.695 5.015 4.320 0.000 0.000 0.310 40 A C -2.623 174.971 177.584 0.016 0.000 1.075 40 A CA -1.625 50.415 52.037 0.005 0.000 0.746 40 A CB 1.131 20.129 19.000 -0.004 0.000 1.221 40 A HN 0.636 nan 8.150 nan 0.000 0.443 41 P HA 0.235 nan 4.420 nan 0.000 0.267 41 P C 0.865 178.175 177.300 0.016 0.000 1.209 41 P CA 1.624 64.735 63.100 0.019 0.000 0.763 41 P CB 0.914 32.627 31.700 0.022 0.000 0.816 42 G N 1.894 110.702 108.800 0.013 0.000 2.176 42 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 42 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 42 G C 0.670 175.577 174.900 0.011 0.000 0.986 42 G CA 0.506 45.613 45.100 0.012 0.000 0.643 42 G HN 0.861 nan 8.290 nan 0.000 0.522 43 K N -0.660 119.747 120.400 0.011 0.000 2.601 43 K HA 0.763 5.083 4.320 0.000 0.000 0.214 43 K C 2.321 178.929 176.600 0.012 0.000 1.628 43 K CA 1.563 57.857 56.287 0.012 0.000 1.036 43 K CB 0.028 32.534 32.500 0.011 0.000 1.352 43 K HN 2.381 nan 8.250 nan 0.000 0.607 44 G N 0.194 109.000 108.800 0.010 0.000 2.645 44 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 44 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 44 G C -0.129 174.778 174.900 0.012 0.000 1.322 44 G CA -0.165 44.940 45.100 0.008 0.000 0.898 44 G HN 0.738 nan 8.290 nan 0.000 0.573 45 L N 1.132 122.361 121.223 0.009 0.000 2.455 45 L HA 0.502 4.842 4.340 0.000 0.000 0.272 45 L C 0.815 177.719 176.870 0.056 0.000 1.174 45 L CA 0.644 55.496 54.840 0.021 0.000 0.869 45 L CB 0.663 42.717 42.059 -0.009 0.000 1.130 45 L HN 1.053 nan 8.230 nan 0.000 0.474 46 E N 2.293 122.544 120.200 0.085 0.000 2.343 46 E HA 0.166 4.516 4.350 0.000 0.000 0.278 46 E C -1.446 175.281 176.600 0.213 0.000 0.910 46 E CA -1.111 55.371 56.400 0.136 0.000 0.757 46 E CB 1.161 30.914 29.700 0.088 0.000 1.218 46 E HN 0.512 nan 8.360 nan 0.000 0.435 47 W N 3.682 125.037 121.300 0.092 0.000 2.253 47 W HA 0.464 5.125 4.660 0.001 0.000 0.322 47 W C 0.285 176.896 176.519 0.153 0.000 1.342 47 W CA -0.089 57.337 57.345 0.133 0.000 1.218 47 W CB 1.054 30.579 29.460 0.109 0.000 1.205 47 W HN 0.577 nan 8.180 nan 0.000 0.551 48 V N 3.972 123.636 119.914 -0.415 0.000 2.490 48 V HA 0.113 4.233 4.120 0.000 0.000 0.238 48 V C 0.575 176.174 176.094 -0.824 0.000 1.056 48 V CA 1.284 63.350 62.300 -0.390 0.000 1.075 48 V CB -0.028 31.844 31.823 0.081 0.000 0.746 48 V HN 0.597 nan 8.190 nan 0.000 0.479 49 S N -1.715 113.511 115.700 -0.790 0.000 2.567 49 S HA 0.657 5.128 4.470 0.000 0.000 0.270 49 S C -1.313 173.265 174.600 -0.037 0.000 1.152 49 S CA -0.349 57.523 58.200 -0.547 0.000 0.835 49 S CB 2.100 65.265 63.200 -0.059 0.000 1.115 49 S HN 0.255 nan 8.310 nan 0.000 0.459 50 S N 1.526 117.342 115.700 0.194 0.000 2.556 50 S HA 0.674 5.144 4.470 0.000 0.000 0.271 50 S C -1.608 173.070 174.600 0.130 0.000 1.135 50 S CA -0.595 57.791 58.200 0.311 0.000 0.858 50 S CB 1.601 65.119 63.200 0.530 0.000 1.114 50 S HN 0.733 nan 8.310 nan 0.000 0.468 51 I N 2.509 123.138 120.570 0.098 0.000 2.468 51 I HA 0.275 4.445 4.170 0.000 0.000 0.284 51 I C 0.767 176.910 176.117 0.044 0.000 1.038 51 I CA -0.330 61.000 61.300 0.050 0.000 1.083 51 I CB 1.458 39.487 38.000 0.048 0.000 1.223 51 I HN 0.779 nan 8.210 nan 0.000 0.443 52 S N 4.126 119.848 115.700 0.037 0.000 2.607 52 S HA 0.233 4.703 4.470 0.000 0.000 0.224 52 S C 1.187 175.799 174.600 0.019 0.000 0.969 52 S CA 0.616 58.831 58.200 0.025 0.000 0.927 52 S CB 0.131 63.343 63.200 0.020 0.000 0.772 52 S HN 1.231 nan 8.310 nan 0.000 0.533 53 S N 1.022 116.733 115.700 0.018 0.000 1.225 53 S HA -0.141 4.329 4.470 0.000 0.000 0.253 53 S C 0.090 174.698 174.600 0.013 0.000 0.574 53 S CA 0.602 58.811 58.200 0.014 0.000 0.983 53 S CB -2.460 nan 63.200 nan 0.000 0.918 53 S HN 0.507 nan 8.310 nan 0.000 0.490 54 P HA 0.379 nan 4.420 nan 0.000 0.226 54 P C 1.470 178.780 177.300 0.017 0.000 1.153 54 P CA 2.053 65.161 63.100 0.013 0.000 0.777 54 P CB 0.075 31.783 31.700 0.013 0.000 0.794 55 G N -2.565 106.248 108.800 0.021 0.000 2.296 55 G HA2 -0.173 3.787 3.960 0.000 0.000 0.188 55 G HA3 -0.173 3.787 3.960 0.000 0.000 0.188 55 G C 0.290 175.208 174.900 0.029 0.000 1.000 55 G CA -0.048 45.068 45.100 0.027 0.000 0.672 55 G HN 0.451 nan 8.290 nan 0.000 0.483 56 T N 1.686 116.256 114.554 0.027 0.000 2.934 56 T HA 0.438 4.788 4.350 0.000 0.000 0.306 56 T C 0.420 175.133 174.700 0.021 0.000 1.042 56 T CA 0.755 62.872 62.100 0.029 0.000 1.145 56 T CB 0.822 69.706 68.868 0.027 0.000 0.982 56 T HN 0.345 nan 8.240 nan 0.000 0.544 57 I N 2.084 122.659 120.570 0.009 0.000 2.436 57 I HA 0.541 4.711 4.170 0.000 0.000 0.289 57 I C 0.029 176.087 176.117 -0.098 0.000 1.010 57 I CA -1.019 60.239 61.300 -0.071 0.000 1.098 57 I CB 1.113 39.049 38.000 -0.107 0.000 1.266 57 I HN 0.753 nan 8.210 nan 0.000 0.434 58 Y N 5.153 125.401 120.300 -0.086 0.000 2.468 58 Y HA 0.795 5.345 4.550 0.000 0.000 0.342 58 Y C -1.734 174.104 175.900 -0.104 0.000 1.021 58 Y CA -1.074 57.091 58.100 0.109 0.000 1.079 58 Y CB 1.523 40.244 38.460 0.435 0.000 1.226 58 Y HN 0.562 nan 8.280 nan 0.000 0.460 59 Y N 0.102 120.528 120.300 0.209 0.000 2.477 59 Y HA 0.455 5.005 4.550 -0.000 0.000 0.347 59 Y C 0.037 175.892 175.900 -0.074 0.000 0.981 59 Y CA -1.236 56.818 58.100 -0.076 0.000 1.033 59 Y CB 2.386 40.832 38.460 -0.024 0.000 1.245 59 Y HN 0.770 nan 8.280 nan 0.000 0.455 60 Q N 2.608 122.310 119.800 -0.164 0.000 2.297 60 Q HA 0.022 4.362 4.340 0.000 0.000 0.267 60 Q C 0.541 176.555 176.000 0.023 0.000 1.006 60 Q CA -0.040 55.756 55.803 -0.012 0.000 0.896 60 Q CB 0.703 29.355 28.738 -0.144 0.000 1.186 60 Q HN 0.870 nan 8.270 nan 0.000 0.392 61 D N 2.156 122.606 120.400 0.083 0.000 2.191 61 D HA -0.223 4.417 4.640 0.000 0.000 0.195 61 D C 1.766 178.039 176.300 -0.045 0.000 1.003 61 D CA 2.279 56.299 54.000 0.032 0.000 0.867 61 D CB -0.154 40.676 40.800 0.049 0.000 0.926 61 D HN 0.821 nan 8.370 nan 0.000 0.450 62 S N 0.088 115.747 115.700 -0.068 0.000 2.474 62 S HA -0.080 4.390 4.470 0.000 0.000 0.235 62 S C 1.882 176.336 174.600 -0.244 0.000 0.997 62 S CA 0.977 59.104 58.200 -0.122 0.000 0.949 62 S CB -0.127 63.013 63.200 -0.099 0.000 0.766 62 S HN 0.251 nan 8.310 nan 0.000 0.517 63 V N -3.228 116.491 119.914 -0.324 0.000 3.380 63 V HA 0.363 4.483 4.120 0.000 0.000 0.307 63 V C 0.126 175.964 176.094 -0.426 0.000 1.434 63 V CA -0.733 61.210 62.300 -0.595 0.000 1.075 63 V CB -0.543 30.652 31.823 -1.047 0.000 0.954 63 V HN 0.187 nan 8.190 nan 0.000 0.444 64 K N 1.472 121.708 120.400 -0.274 0.000 2.412 64 K HA 0.532 4.852 4.320 0.000 0.000 0.281 64 K C 1.457 177.911 176.600 -0.244 0.000 1.027 64 K CA 0.696 56.804 56.287 -0.297 0.000 0.989 64 K CB 0.277 32.695 32.500 -0.136 0.000 0.935 64 K HN 1.264 nan 8.250 nan 0.000 0.475 65 G N 1.062 109.700 108.800 -0.271 0.000 2.420 65 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 65 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 65 G C 1.316 176.158 174.900 -0.098 0.000 1.117 65 G CA 0.262 45.271 45.100 -0.152 0.000 0.657 65 G HN 0.477 nan 8.290 nan 0.000 0.512 66 R N -0.451 120.001 120.500 -0.080 0.000 2.156 66 R HA 0.512 4.852 4.340 0.000 0.000 0.207 66 R C 1.107 177.625 176.300 0.363 0.000 1.040 66 R CA 0.845 57.001 56.100 0.093 0.000 1.013 66 R CB -0.344 30.005 30.300 0.080 0.000 0.931 66 R HN 0.479 nan 8.270 nan 0.000 0.465 67 F N -0.248 119.585 119.950 -0.195 0.000 2.492 67 F HA 0.558 5.085 4.527 0.000 0.000 0.327 67 F C 0.233 175.934 175.800 -0.165 0.000 1.079 67 F CA -1.011 56.900 58.000 -0.148 0.000 0.967 67 F CB 2.585 41.542 39.000 -0.071 0.000 1.169 67 F HN -0.092 nan 8.300 nan 0.000 0.472 68 T N 3.673 118.327 114.554 0.166 0.000 2.928 68 T HA 0.390 4.740 4.350 0.000 0.000 0.296 68 T C -0.991 173.862 174.700 0.255 0.000 1.000 68 T CA -0.439 61.807 62.100 0.243 0.000 0.989 68 T CB 1.775 70.711 68.868 0.113 0.000 1.005 68 T HN 0.428 nan 8.240 nan 0.000 0.442 69 I N 3.473 124.252 120.570 0.349 0.000 2.412 69 I HA 0.724 4.894 4.170 0.000 0.000 0.296 69 I C -0.142 176.092 176.117 0.195 0.000 0.987 69 I CA -0.122 61.314 61.300 0.227 0.000 1.180 69 I CB 1.083 39.192 38.000 0.181 0.000 1.340 69 I HN 0.803 nan 8.210 nan 0.000 0.455 70 S N 7.062 122.888 115.700 0.210 0.000 2.651 70 S HA 0.721 5.191 4.470 0.000 0.000 0.279 70 S C -0.847 173.860 174.600 0.177 0.000 1.148 70 S CA -0.928 57.388 58.200 0.194 0.000 0.837 70 S CB 2.248 65.578 63.200 0.218 0.000 1.138 70 S HN 0.823 nan 8.310 nan 0.000 0.478 71 R N -0.032 120.550 120.500 0.136 0.000 2.668 71 R HA 0.528 4.868 4.340 0.000 0.000 0.272 71 R C -2.437 173.906 176.300 0.072 0.000 1.019 71 R CA -0.370 55.764 56.100 0.057 0.000 0.894 71 R CB 1.859 32.176 30.300 0.028 0.000 1.228 71 R HN 0.748 nan 8.270 nan 0.000 0.460 72 D N 2.183 122.598 120.400 0.025 0.000 2.454 72 D HA 0.234 4.874 4.640 0.000 0.000 0.247 72 D C -0.112 176.193 176.300 0.008 0.000 1.129 72 D CA -0.454 53.579 54.000 0.055 0.000 0.877 72 D CB 1.093 41.962 40.800 0.115 0.000 1.082 72 D HN 0.524 nan 8.370 nan 0.000 0.537 73 N N 2.312 121.019 118.700 0.012 0.000 2.364 73 N HA -0.128 4.612 4.740 0.000 0.000 0.183 73 N C 1.421 176.931 175.510 -0.001 0.000 1.022 73 N CA 0.776 53.825 53.050 -0.002 0.000 0.883 73 N CB 0.229 38.717 38.487 0.002 0.000 0.965 73 N HN 0.510 nan 8.380 nan 0.000 0.438 74 A N 1.977 124.804 122.820 0.011 0.000 1.825 74 A HA -0.092 4.228 4.320 0.000 0.000 0.214 74 A C 1.984 179.573 177.584 0.008 0.000 1.206 74 A CA 1.212 53.256 52.037 0.012 0.000 0.609 74 A CB -0.380 18.635 19.000 0.024 0.000 0.851 74 A HN 0.166 nan 8.150 nan 0.000 0.445 75 K N -0.350 120.059 120.400 0.016 0.000 2.555 75 K HA -0.012 4.308 4.320 0.000 0.000 0.193 75 K C 0.452 177.038 176.600 -0.022 0.000 1.032 75 K CA 0.574 56.867 56.287 0.009 0.000 1.004 75 K CB -0.425 32.099 32.500 0.039 0.000 0.804 75 K HN 0.463 nan 8.250 nan 0.000 0.496 76 N N 1.333 120.013 118.700 -0.033 0.000 2.725 76 N HA -0.150 4.590 4.740 0.000 0.000 0.251 76 N C -1.217 174.238 175.510 -0.091 0.000 1.031 76 N CA 1.018 54.035 53.050 -0.053 0.000 0.720 76 N CB -1.494 36.967 38.487 -0.044 0.000 0.930 76 N HN 0.262 nan 8.380 nan 0.000 0.543 77 T N 0.073 114.542 114.554 -0.141 0.000 2.876 77 T HA 0.621 4.971 4.350 0.000 0.000 0.289 77 T C -0.271 174.179 174.700 -0.417 0.000 1.014 77 T CA -0.366 61.568 62.100 -0.277 0.000 0.986 77 T CB 2.009 70.664 68.868 -0.354 0.000 1.021 77 T HN 0.237 nan 8.240 nan 0.000 0.458 78 V N 3.304 122.996 119.914 -0.369 0.000 2.555 78 V HA 0.566 4.686 4.120 0.000 0.000 0.302 78 V C -1.333 174.667 176.094 -0.157 0.000 1.038 78 V CA -0.814 61.359 62.300 -0.212 0.000 0.887 78 V CB 1.232 33.050 31.823 -0.008 0.000 0.991 78 V HN 0.792 nan 8.190 nan 0.000 0.434 79 Y N 4.208 124.645 120.300 0.228 0.000 2.468 79 Y HA 0.763 5.313 4.550 0.000 0.000 0.342 79 Y C -0.363 175.582 175.900 0.075 0.000 1.021 79 Y CA -1.314 56.876 58.100 0.150 0.000 1.079 79 Y CB 1.856 40.348 38.460 0.054 0.000 1.226 79 Y HN 0.466 nan 8.280 nan 0.000 0.460 80 L N 2.967 124.194 121.223 0.006 0.000 2.406 80 L HA 0.492 4.832 4.340 0.000 0.000 0.270 80 L C -1.019 175.654 176.870 -0.327 0.000 0.982 80 L CA -0.804 53.880 54.840 -0.260 0.000 0.843 80 L CB 1.473 43.052 42.059 -0.800 0.000 1.225 80 L HN 0.665 nan 8.230 nan 0.000 0.412 81 Q N 4.858 124.523 119.800 -0.224 0.000 2.294 81 Q HA 0.567 4.907 4.340 0.000 0.000 0.257 81 Q C -1.320 174.412 176.000 -0.447 0.000 0.955 81 Q CA 0.427 56.073 55.803 -0.261 0.000 0.936 81 Q CB 1.004 29.665 28.738 -0.129 0.000 1.188 81 Q HN 0.678 nan 8.270 nan 0.000 0.420 82 M N 4.140 123.401 119.600 -0.564 0.000 2.078 82 M HA 0.413 4.893 4.480 0.000 0.000 0.320 82 M C -0.759 175.362 176.300 -0.297 0.000 0.969 82 M CA -0.198 54.620 55.300 -0.803 0.000 0.929 82 M CB 1.347 33.306 32.600 -1.069 0.000 1.504 82 M HN 0.578 nan 8.290 nan 0.000 0.419 83 N N 0.260 118.920 118.700 -0.067 0.000 2.472 83 N HA 0.397 5.137 4.740 0.000 0.000 0.289 83 N C -0.208 175.344 175.510 0.070 0.000 1.156 83 N CA -0.692 52.357 53.050 -0.001 0.000 0.940 83 N CB 1.354 39.847 38.487 0.009 0.000 1.200 83 N HN 0.632 nan 8.380 nan 0.000 0.511 84 S N 0.249 115.965 115.700 0.027 0.000 3.549 84 S HA -0.169 4.301 4.470 0.000 0.000 0.366 84 S C 0.103 174.738 174.600 0.058 0.000 1.012 84 S CA 0.060 58.279 58.200 0.033 0.000 1.141 84 S CB -1.489 61.730 63.200 0.031 0.000 0.910 84 S HN 0.407 nan 8.310 nan 0.000 0.471 85 L N 1.535 122.787 121.223 0.048 0.000 2.737 85 L HA -0.058 4.282 4.340 0.000 0.000 0.275 85 L C 1.100 178.001 176.870 0.053 0.000 1.179 85 L CA 0.411 55.290 54.840 0.066 0.000 0.970 85 L CB -0.046 42.019 42.059 0.010 0.000 1.268 85 L HN 0.347 nan 8.230 nan 0.000 0.485 86 Q N 2.492 122.334 119.800 0.069 0.000 2.212 86 Q HA 0.163 4.503 4.340 0.000 0.000 0.238 86 Q C 1.086 177.116 176.000 0.050 0.000 0.955 86 Q CA -0.622 55.208 55.803 0.044 0.000 0.906 86 Q CB 1.830 30.587 28.738 0.032 0.000 1.215 86 Q HN 0.623 nan 8.270 nan 0.000 0.478 87 R N 0.492 121.013 120.500 0.035 0.000 2.127 87 R HA -0.177 4.163 4.340 0.000 0.000 0.238 87 R C 1.870 178.198 176.300 0.047 0.000 1.134 87 R CA 1.984 58.106 56.100 0.036 0.000 0.975 87 R CB -0.025 30.290 30.300 0.025 0.000 0.865 87 R HN 0.724 nan 8.270 nan 0.000 0.447 88 E N -0.109 120.116 120.200 0.043 0.000 2.472 88 E HA -0.103 4.247 4.350 0.000 0.000 0.200 88 E C 0.719 177.363 176.600 0.072 0.000 1.046 88 E CA 1.088 57.514 56.400 0.043 0.000 0.871 88 E CB -0.399 29.316 29.700 0.023 0.000 0.806 88 E HN 0.546 nan 8.360 nan 0.000 0.533 89 D N 0.584 121.051 120.400 0.112 0.000 2.340 89 D HA 0.033 4.673 4.640 0.000 0.000 0.220 89 D C 0.189 176.643 176.300 0.258 0.000 1.039 89 D CA 0.384 54.511 54.000 0.211 0.000 0.866 89 D CB 0.166 41.125 40.800 0.265 0.000 0.913 89 D HN 0.279 nan 8.370 nan 0.000 0.523 90 T N 0.632 115.282 114.554 0.160 0.000 2.926 90 T HA 0.465 4.815 4.350 0.000 0.000 0.307 90 T C 0.724 175.522 174.700 0.164 0.000 1.059 90 T CA 0.156 62.349 62.100 0.154 0.000 1.122 90 T CB 1.548 70.467 68.868 0.086 0.000 0.972 90 T HN 0.289 nan 8.240 nan 0.000 0.545 91 G N 1.253 110.169 108.800 0.194 0.000 2.356 91 G HA2 0.331 4.291 3.960 0.000 0.000 0.288 91 G HA3 0.331 4.291 3.960 0.000 0.000 0.288 91 G C -1.673 173.328 174.900 0.169 0.000 1.302 91 G CA -1.038 44.135 45.100 0.122 0.000 0.887 91 G HN 0.701 nan 8.290 nan 0.000 0.521 92 M N 0.430 120.065 119.600 0.058 0.000 2.157 92 M HA 0.759 5.239 4.480 0.000 0.000 0.354 92 M C -1.574 174.688 176.300 -0.063 0.000 1.170 92 M CA -0.615 54.681 55.300 -0.007 0.000 1.060 92 M CB 0.811 33.365 32.600 -0.076 0.000 1.615 92 M HN 0.417 nan 8.290 nan 0.000 0.460 93 Y N 4.719 124.930 120.300 -0.148 0.000 2.335 93 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 93 Y C -1.314 174.640 175.900 0.090 0.000 0.977 93 Y CA -0.493 57.660 58.100 0.087 0.000 1.114 93 Y CB 1.012 39.555 38.460 0.138 0.000 1.182 93 Y HN 0.538 nan 8.280 nan 0.000 0.463 94 Y N 1.457 122.052 120.300 0.492 0.000 2.462 94 Y HA 0.570 5.120 4.550 0.000 0.000 0.346 94 Y C 0.046 176.119 175.900 0.288 0.000 0.976 94 Y CA -1.759 56.575 58.100 0.391 0.000 1.044 94 Y CB 1.223 39.883 38.460 0.332 0.000 1.230 94 Y HN 0.710 nan 8.280 nan 0.000 0.455 95 c N 1.488 120.086 118.600 -0.003 0.000 2.365 95 c HA 0.912 5.482 4.570 0.000 0.000 0.349 95 c C -0.649 173.308 174.090 -0.222 0.000 1.191 95 c CA -0.626 55.346 56.329 -0.594 0.000 2.114 95 c CB 0.569 42.187 42.510 -1.487 0.000 2.367 95 c HN 0.965 nan 8.230 nan 0.000 0.530 96 Q N 1.439 121.051 119.800 -0.312 0.000 2.456 96 Q HA 0.858 5.198 4.340 0.000 0.000 0.283 96 Q C -0.861 174.929 176.000 -0.350 0.000 1.084 96 Q CA -0.805 54.712 55.803 -0.478 0.000 0.801 96 Q CB 1.864 30.075 28.738 -0.879 0.000 1.434 96 Q HN 1.202 nan 8.270 nan 0.000 0.419 97 I N -2.260 118.121 120.570 -0.314 0.000 2.608 97 I HA 0.607 4.777 4.170 0.000 0.000 0.295 97 I C -1.171 174.857 176.117 -0.148 0.000 1.049 97 I CA -0.675 60.525 61.300 -0.167 0.000 1.063 97 I CB 1.213 39.159 38.000 -0.090 0.000 1.248 97 I HN 0.847 nan 8.210 nan 0.000 0.424 98 Q N 2.662 122.394 119.800 -0.113 0.000 2.320 98 Q HA 0.578 4.918 4.340 0.000 0.000 0.268 98 Q C -1.469 174.499 176.000 -0.052 0.000 1.023 98 Q CA -0.423 55.310 55.803 -0.118 0.000 0.744 98 Q CB 1.970 30.622 28.738 -0.142 0.000 1.246 98 Q HN 0.976 nan 8.270 nan 0.000 0.462 99 c N 2.243 120.818 118.600 -0.041 0.000 2.281 99 c HA 0.975 5.545 4.570 0.000 0.000 0.323 99 c C 0.606 174.530 174.090 -0.276 0.000 1.270 99 c CA -0.553 55.736 56.329 -0.067 0.000 1.559 99 c CB 0.072 42.563 42.510 -0.030 0.000 2.239 99 c HN 0.983 nan 8.230 nan 0.000 0.488 100 G N 2.184 110.856 108.800 -0.214 0.000 2.358 100 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 100 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 100 G C -1.728 173.145 174.900 -0.046 0.000 1.539 100 G CA -0.261 44.690 45.100 -0.248 0.000 0.893 100 G HN 0.673 nan 8.290 nan 0.000 0.636 105 R N 2.797 123.171 120.500 -0.211 0.000 2.480 105 R HA 0.881 5.221 4.340 0.000 0.000 0.306 105 R C -0.154 175.880 176.300 -0.444 0.000 0.958 105 R CA -0.117 55.797 56.100 -0.310 0.000 0.861 105 R CB 1.755 31.917 30.300 -0.229 0.000 1.171 105 R HN 1.883 nan 8.270 nan 0.000 0.445 106 E N 1.249 121.048 120.200 -0.667 0.000 2.288 106 E HA 0.683 5.033 4.350 0.000 0.000 0.268 106 E C -1.254 174.685 176.600 -1.102 0.000 0.885 106 E CA -0.918 55.023 56.400 -0.765 0.000 0.767 106 E CB 1.428 30.709 29.700 -0.699 0.000 1.220 106 E HN 0.635 nan 8.360 nan 0.000 0.427 107 Y N -0.430 119.546 120.300 -0.540 0.000 2.570 107 Y HA 0.740 5.291 4.550 0.000 0.000 0.345 107 Y C 0.032 175.637 175.900 -0.491 0.000 1.014 107 Y CA -1.368 56.531 58.100 -0.336 0.000 1.063 107 Y CB 1.602 39.967 38.460 -0.158 0.000 1.272 107 Y HN 0.555 nan 8.280 nan 0.000 0.477 108 W N 0.266 121.625 121.300 0.098 0.000 2.864 108 W HA 0.595 5.255 4.660 -0.000 0.000 0.343 108 W C 0.168 176.740 176.519 0.088 0.000 1.109 108 W CA -1.404 55.974 57.345 0.055 0.000 1.192 108 W CB 2.217 31.672 29.460 -0.009 0.000 1.426 108 W HN 0.751 nan 8.180 nan 0.000 0.529 109 G N 0.163 109.175 108.800 0.353 0.000 2.543 109 G HA2 0.216 4.176 3.960 0.000 0.000 0.290 109 G HA3 0.216 4.176 3.960 0.000 0.000 0.290 109 G C 0.420 175.522 174.900 0.337 0.000 1.310 109 G CA -0.103 45.149 45.100 0.254 0.000 1.025 109 G HN 0.327 nan 8.290 nan 0.000 0.502 110 Q N -1.158 118.784 119.800 0.235 0.000 2.172 110 Q HA 0.338 4.678 4.340 0.000 0.000 0.200 110 Q C 1.333 177.468 176.000 0.224 0.000 0.964 110 Q CA 0.797 56.733 55.803 0.221 0.000 0.855 110 Q CB -0.341 28.476 28.738 0.131 0.000 0.918 110 Q HN 2.072 nan 8.270 nan 0.000 0.444 111 G N -1.014 107.857 108.800 0.117 0.000 2.539 111 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 111 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 111 G C -0.499 174.345 174.900 -0.094 0.000 1.258 111 G CA -0.390 44.568 45.100 -0.238 0.000 0.846 111 G HN 0.392 nan 8.290 nan 0.000 0.647 112 T N -0.160 114.345 114.554 -0.082 0.000 2.928 112 T HA 0.567 4.917 4.350 0.000 0.000 0.296 112 T C -0.154 174.550 174.700 0.006 0.000 1.000 112 T CA -0.226 61.876 62.100 0.002 0.000 0.989 112 T CB 1.639 70.546 68.868 0.065 0.000 1.005 112 T HN 1.003 nan 8.240 nan 0.000 0.442 113 Q N 3.092 122.892 119.800 -0.000 0.000 2.314 113 Q HA 0.547 4.887 4.340 0.000 0.000 0.258 113 Q C -1.269 174.740 176.000 0.014 0.000 0.954 113 Q CA -0.079 55.739 55.803 0.025 0.000 0.890 113 Q CB 0.840 29.586 28.738 0.013 0.000 1.210 113 Q HN 0.513 nan 8.270 nan 0.000 0.410 114 V N 4.197 124.144 119.914 0.056 0.000 2.419 114 V HA 0.359 4.479 4.120 0.000 0.000 0.287 114 V C -0.828 175.294 176.094 0.047 0.000 1.017 114 V CA -0.751 61.543 62.300 -0.009 0.000 0.844 114 V CB 1.869 33.601 31.823 -0.153 0.000 1.011 114 V HN 0.871 nan 8.190 nan 0.000 0.429 115 T N 4.287 118.850 114.554 0.014 0.000 2.801 115 T HA 0.352 4.702 4.350 0.000 0.000 0.306 115 T C -0.001 174.707 174.700 0.013 0.000 1.020 115 T CA -0.287 61.828 62.100 0.025 0.000 0.948 115 T CB 1.217 70.094 68.868 0.016 0.000 0.962 115 T HN 0.300 nan 8.240 nan 0.000 0.465 116 V N 4.565 124.495 119.914 0.027 0.000 2.299 116 V HA 0.163 4.284 4.120 0.000 0.000 0.255 116 V C 0.912 177.016 176.094 0.016 0.000 1.100 116 V CA -0.330 61.981 62.300 0.018 0.000 0.938 116 V CB -0.244 31.600 31.823 0.035 0.000 1.139 116 V HN 0.927 nan 8.190 nan 0.000 0.490 117 S N 0.000 115.704 115.700 0.007 0.000 2.498 117 S HA 0.000 4.470 4.470 0.000 0.000 0.327 117 S CA 0.000 58.204 58.200 0.006 0.000 1.107 117 S CB 0.000 63.200 63.200 0.001 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517