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 1yc8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG SVQAGGSLRL ScAVSGSTYS PcTTGWVRQA PGKGLEWVSS DATA SEQUENCE ISSPGTIYYQ DSVKGRFTIS RDNAKNTVYL QMNSLQREDT GMYYcQIQcG DATA SEQUENCE VXSIREYWGQ 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 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 54.009 54.000 0.016 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 V N 2.293 122.168 119.914 -0.065 0.000 2.434 2 V HA 0.465 4.585 4.120 0.000 0.000 0.281 2 V C 0.662 176.692 176.094 -0.105 0.000 1.005 2 V CA 1.281 63.452 62.300 -0.215 0.000 1.089 2 V CB -0.170 31.238 31.823 -0.692 0.000 0.978 2 V HN 0.503 nan 8.190 nan 0.000 0.474 3 Q N 5.093 124.844 119.800 -0.080 0.000 2.377 3 Q HA 0.836 5.176 4.340 0.000 0.000 0.271 3 Q C -1.368 174.604 176.000 -0.047 0.000 1.077 3 Q CA -0.792 54.997 55.803 -0.023 0.000 0.820 3 Q CB 2.189 30.927 28.738 -0.001 0.000 1.347 3 Q HN 0.618 nan 8.270 nan 0.000 0.444 4 L N 0.670 121.883 121.223 -0.017 0.000 2.356 4 L HA 0.687 5.027 4.340 0.000 0.000 0.277 4 L C -0.569 176.294 176.870 -0.011 0.000 0.996 4 L CA -1.028 53.788 54.840 -0.040 0.000 0.822 4 L CB 2.165 44.189 42.059 -0.058 0.000 1.256 4 L HN 0.518 nan 8.230 nan 0.000 0.413 5 V N 2.717 122.618 119.914 -0.021 0.000 2.293 5 V HA 0.367 4.488 4.120 0.000 0.000 0.275 5 V C 0.206 176.303 176.094 0.005 0.000 1.021 5 V CA -0.763 61.538 62.300 0.001 0.000 0.815 5 V CB 0.757 32.581 31.823 0.001 0.000 1.025 5 V HN 0.719 nan 8.190 nan 0.000 0.448 6 E N 3.055 123.272 120.200 0.029 0.000 2.345 6 E HA 0.741 5.091 4.350 0.000 0.000 0.259 6 E C -0.133 176.506 176.600 0.065 0.000 1.117 6 E CA -0.285 56.153 56.400 0.063 0.000 0.913 6 E CB 1.588 31.345 29.700 0.096 0.000 1.057 6 E HN 0.784 nan 8.360 nan 0.000 0.432 7 S N -1.498 114.253 115.700 0.086 0.000 2.645 7 S HA 0.551 5.021 4.470 0.000 0.000 0.268 7 S C 0.333 174.956 174.600 0.038 0.000 1.110 7 S CA -0.508 57.723 58.200 0.052 0.000 0.823 7 S CB 1.195 64.419 63.200 0.039 0.000 1.091 7 S HN 0.910 nan 8.310 nan 0.000 0.466 8 G N -0.500 108.306 108.800 0.009 0.000 2.179 8 G HA2 0.097 4.057 3.960 0.000 0.000 0.220 8 G HA3 0.097 4.057 3.960 0.000 0.000 0.220 8 G C 0.793 175.660 174.900 -0.055 0.000 0.990 8 G CA 0.247 45.333 45.100 -0.023 0.000 0.646 8 G HN 1.674 nan 8.290 nan 0.000 0.517 9 G N -0.465 108.313 108.800 -0.037 0.000 2.647 9 G HA2 0.713 4.673 3.960 0.000 0.000 0.271 9 G HA3 0.713 4.673 3.960 0.000 0.000 0.271 9 G C 0.837 175.713 174.900 -0.039 0.000 1.300 9 G CA 1.299 46.370 45.100 -0.049 0.000 0.997 9 G HN 1.915 nan 8.290 nan 0.000 0.533 10 G N -2.077 106.705 108.800 -0.030 0.000 2.320 10 G HA2 0.421 4.382 3.960 0.000 0.000 0.274 10 G HA3 0.421 4.382 3.960 0.000 0.000 0.274 10 G C -0.468 174.421 174.900 -0.017 0.000 1.324 10 G CA 0.261 45.349 45.100 -0.020 0.000 0.957 10 G HN 1.153 nan 8.290 nan 0.000 0.481 11 S N -1.614 114.078 115.700 -0.013 0.000 0.000 11 S HA 1.079 5.550 4.470 0.000 0.000 0.000 11 S C 0.216 174.808 174.600 -0.013 0.000 0.000 11 S CA 0.453 58.649 58.200 -0.007 0.000 0.000 11 S CB 1.307 64.507 63.200 -0.001 0.000 0.000 11 S HN 2.318 nan 8.310 nan 0.000 0.000 12 V N -0.785 nan 119.914 nan 0.000 0.000 12 V HA 0.525 4.645 4.120 0.000 0.000 0.000 12 V C -0.876 175.217 176.094 -0.000 0.000 0.000 12 V CA -1.162 61.133 62.300 -0.008 0.000 0.000 12 V CB 0.720 32.533 31.823 -0.016 0.000 0.000 12 V HN 0.550 nan 8.190 nan 0.000 0.000 13 Q N 0.678 120.478 119.800 -0.001 0.000 2.394 13 Q HA 0.649 4.989 4.340 0.000 0.000 0.248 13 Q C 0.735 176.738 176.000 0.005 0.000 0.992 13 Q CA -0.139 55.665 55.803 0.002 0.000 0.888 13 Q CB 1.377 30.114 28.738 -0.000 0.000 1.257 13 Q HN 2.580 nan 8.270 nan 0.000 0.462 14 A N 0.583 123.408 122.820 0.008 0.000 2.540 14 A HA 0.424 4.744 4.320 0.000 0.000 0.264 14 A C 1.402 178.990 177.584 0.007 0.000 1.080 14 A CA 0.739 52.782 52.037 0.010 0.000 0.776 14 A CB -1.281 17.724 19.000 0.009 0.000 1.011 14 A HN 1.806 nan 8.150 nan 0.000 0.514 15 G N 1.682 110.487 108.800 0.009 0.000 2.192 15 G HA2 0.060 4.021 3.960 0.000 0.000 0.193 15 G HA3 0.060 4.021 3.960 0.000 0.000 0.193 15 G C 0.792 175.694 174.900 0.002 0.000 0.999 15 G CA 0.189 45.293 45.100 0.005 0.000 0.659 15 G HN 1.750 nan 8.290 nan 0.000 0.503 16 G N -0.333 108.467 108.800 0.001 0.000 2.588 16 G HA2 0.629 4.589 3.960 0.000 0.000 0.278 16 G HA3 0.629 4.589 3.960 0.000 0.000 0.278 16 G C 0.144 175.036 174.900 -0.014 0.000 1.307 16 G CA 0.803 45.898 45.100 -0.009 0.000 1.016 16 G HN 1.179 nan 8.290 nan 0.000 0.503 17 S N -1.928 113.753 115.700 -0.031 0.000 2.671 17 S HA 0.840 5.310 4.470 0.000 0.000 0.299 17 S C -0.990 173.560 174.600 -0.084 0.000 1.116 17 S CA -0.716 57.453 58.200 -0.052 0.000 0.912 17 S CB 1.042 64.213 63.200 -0.048 0.000 1.130 17 S HN 0.512 nan 8.310 nan 0.000 0.501 18 L N 1.502 122.644 121.223 -0.134 0.000 2.653 18 L HA 0.559 4.899 4.340 0.000 0.000 0.257 18 L C -0.866 175.869 176.870 -0.224 0.000 0.969 18 L CA -0.659 54.080 54.840 -0.169 0.000 0.869 18 L CB 2.394 44.330 42.059 -0.204 0.000 1.439 18 L HN 0.641 nan 8.230 nan 0.000 0.414 19 R N 2.331 122.721 120.500 -0.183 0.000 2.435 19 R HA 0.623 4.963 4.340 0.000 0.000 0.308 19 R C -1.525 174.677 176.300 -0.163 0.000 0.975 19 R CA -0.583 55.409 56.100 -0.180 0.000 0.867 19 R CB 1.159 31.408 30.300 -0.084 0.000 1.171 19 R HN 0.534 nan 8.270 nan 0.000 0.470 20 L N 3.014 124.056 121.223 -0.301 0.000 2.305 20 L HA 0.389 4.730 4.340 0.000 0.000 0.281 20 L C -0.150 176.722 176.870 0.003 0.000 1.085 20 L CA -0.435 54.272 54.840 -0.222 0.000 0.813 20 L CB 1.730 43.462 42.059 -0.545 0.000 1.157 20 L HN 0.587 nan 8.230 nan 0.000 0.436 21 S N 1.744 117.529 115.700 0.142 0.000 2.449 21 S HA 0.285 4.755 4.470 0.000 0.000 0.310 21 S C -0.521 174.147 174.600 0.114 0.000 1.096 21 S CA -0.584 57.659 58.200 0.072 0.000 1.095 21 S CB 1.551 64.786 63.200 0.057 0.000 1.007 21 S HN 0.728 nan 8.310 nan 0.000 0.474 22 c N 4.596 123.199 118.600 0.004 0.000 2.621 22 c HA 0.732 5.302 4.570 0.000 0.000 0.272 22 c C 0.656 174.640 174.090 -0.176 0.000 1.119 22 c CA -0.718 55.547 56.329 -0.105 0.000 1.593 22 c CB -2.086 40.220 42.510 -0.340 0.000 1.749 22 c HN 0.954 nan 8.230 nan 0.000 0.420 23 A N 4.284 127.027 122.820 -0.128 0.000 2.488 23 A HA 0.555 4.875 4.320 0.000 0.000 0.249 23 A C -0.167 177.355 177.584 -0.104 0.000 1.083 23 A CA 0.106 52.077 52.037 -0.111 0.000 0.768 23 A CB 0.342 19.304 19.000 -0.063 0.000 1.017 23 A HN 0.921 nan 8.150 nan 0.000 0.496 24 V N 3.493 123.343 119.914 -0.107 0.000 2.378 24 V HA 0.535 4.655 4.120 0.000 0.000 0.288 24 V C 0.298 176.335 176.094 -0.094 0.000 1.016 24 V CA -0.083 62.148 62.300 -0.115 0.000 0.840 24 V CB 1.226 32.965 31.823 -0.140 0.000 0.994 24 V HN 1.086 nan 8.190 nan 0.000 0.431 25 S N 3.127 118.773 115.700 -0.090 0.000 2.568 25 S HA 1.003 5.474 4.470 0.000 0.000 0.302 25 S C -0.037 174.507 174.600 -0.093 0.000 1.082 25 S CA -0.104 58.053 58.200 -0.073 0.000 1.009 25 S CB 1.984 65.156 63.200 -0.047 0.000 1.069 25 S HN 2.152 nan 8.310 nan 0.000 0.500 26 G N -0.174 108.579 108.800 -0.078 0.000 2.570 26 G HA2 0.426 4.386 3.960 0.000 0.000 0.686 26 G HA3 0.426 4.386 3.960 0.000 0.000 0.686 26 G C -0.159 174.684 174.900 -0.095 0.000 1.257 26 G CA -0.512 44.538 45.100 -0.084 0.000 0.846 26 G HN 1.718 nan 8.290 nan 0.000 0.627 27 S N -0.604 115.050 115.700 -0.076 0.000 2.429 27 S HA 0.584 5.054 4.470 0.000 0.000 0.292 27 S C 1.364 175.907 174.600 -0.096 0.000 1.183 27 S CA 1.175 59.335 58.200 -0.066 0.000 1.088 27 S CB 0.660 63.838 63.200 -0.037 0.000 1.018 27 S HN 1.692 nan 8.310 nan 0.000 0.511 28 T N 1.741 116.232 114.554 -0.105 0.000 3.035 28 T HA 0.064 4.414 4.350 0.000 0.000 0.259 28 T C 0.773 175.436 174.700 -0.061 0.000 1.078 28 T CA 1.564 63.587 62.100 -0.128 0.000 1.132 28 T CB -0.481 68.305 68.868 -0.137 0.000 0.900 28 T HN 1.100 nan 8.240 nan 0.000 0.480 29 Y N -0.660 119.615 120.300 -0.041 0.000 4.897 29 Y HA -0.230 4.320 4.550 0.000 0.000 0.263 29 Y C 0.653 176.544 175.900 -0.015 0.000 0.945 29 Y CA 0.146 58.234 58.100 -0.020 0.000 1.858 29 Y CB -2.391 36.066 38.460 -0.005 0.000 1.296 29 Y HN 0.495 nan 8.280 nan 0.000 0.490 30 S N -1.446 114.241 115.700 -0.021 0.000 2.552 30 S HA 0.490 4.960 4.470 0.000 0.000 0.272 30 S C -2.984 171.602 174.600 -0.022 0.000 1.150 30 S CA -0.682 57.508 58.200 -0.015 0.000 0.849 30 S CB 2.733 65.930 63.200 -0.006 0.000 1.113 30 S HN 0.163 nan 8.310 nan 0.000 0.458 31 P HA 0.275 nan 4.420 nan 0.000 0.267 31 P C -0.844 176.443 177.300 -0.023 0.000 1.200 31 P CA -0.102 62.987 63.100 -0.019 0.000 0.772 31 P CB 0.055 31.749 31.700 -0.010 0.000 0.855 32 c N 1.474 120.055 118.600 -0.031 0.000 2.529 32 c HA 0.507 5.077 4.570 0.000 0.000 0.329 32 c C 0.487 174.557 174.090 -0.033 0.000 1.194 32 c CA -0.273 56.033 56.329 -0.038 0.000 1.779 32 c CB 1.545 44.016 42.510 -0.065 0.000 2.322 32 c HN 0.506 nan 8.230 nan 0.000 0.500 33 T N 2.172 116.705 114.554 -0.035 0.000 2.799 33 T HA 0.460 4.810 4.350 0.000 0.000 0.286 33 T C -0.048 174.619 174.700 -0.056 0.000 0.973 33 T CA 0.072 62.158 62.100 -0.024 0.000 1.035 33 T CB 0.793 69.652 68.868 -0.015 0.000 0.932 33 T HN 0.729 nan 8.240 nan 0.000 0.469 34 T N 2.641 117.166 114.554 -0.048 0.000 2.779 34 T HA 0.651 5.002 4.350 0.000 0.000 0.280 34 T C 0.418 175.069 174.700 -0.080 0.000 0.987 34 T CA -0.738 61.292 62.100 -0.118 0.000 0.966 34 T CB 1.420 70.217 68.868 -0.119 0.000 0.933 34 T HN 0.736 nan 8.240 nan 0.000 0.442 35 G N 1.465 110.158 108.800 -0.178 0.000 2.473 35 G HA2 0.649 4.610 3.960 0.000 0.000 0.321 35 G HA3 0.649 4.610 3.960 0.000 0.000 0.321 35 G C -1.899 172.877 174.900 -0.207 0.000 1.200 35 G CA -0.848 44.222 45.100 -0.050 0.000 0.963 35 G HN 0.650 nan 8.290 nan 0.000 0.483 36 W N 0.795 122.074 121.300 -0.035 0.000 2.600 36 W HA 0.540 5.200 4.660 0.000 0.000 0.325 36 W C -0.213 176.338 176.519 0.053 0.000 1.034 36 W CA -0.770 56.593 57.345 0.028 0.000 1.226 36 W CB 2.263 31.748 29.460 0.042 0.000 1.379 36 W HN 0.455 nan 8.180 nan 0.000 0.466 37 V N 2.132 122.284 119.914 0.397 0.000 2.735 37 V HA 0.795 4.915 4.120 0.000 0.000 0.310 37 V C -0.388 175.873 176.094 0.279 0.000 1.061 37 V CA -1.378 61.117 62.300 0.324 0.000 0.913 37 V CB 1.666 33.725 31.823 0.393 0.000 1.005 37 V HN 0.677 nan 8.190 nan 0.000 0.428 38 R N 3.009 123.501 120.500 -0.013 0.000 2.828 38 R HA 0.770 5.110 4.340 0.000 0.000 0.264 38 R C -0.898 175.368 176.300 -0.056 0.000 1.022 38 R CA -0.832 55.059 56.100 -0.348 0.000 1.021 38 R CB 2.075 31.696 30.300 -1.131 0.000 1.163 38 R HN 0.839 nan 8.270 nan 0.000 0.494 39 Q N 1.494 121.274 119.800 -0.033 0.000 2.294 39 Q HA 0.449 4.789 4.340 0.000 0.000 0.264 39 Q C -1.452 174.554 176.000 0.011 0.000 0.992 39 Q CA -0.574 55.262 55.803 0.054 0.000 0.747 39 Q CB 2.119 30.967 28.738 0.184 0.000 1.262 39 Q HN 0.834 nan 8.270 nan 0.000 0.452 40 A N 4.970 127.797 122.820 0.011 0.000 2.407 40 A HA 0.500 4.820 4.320 0.000 0.000 0.248 40 A C -2.332 175.268 177.584 0.027 0.000 1.082 40 A CA -1.231 50.818 52.037 0.020 0.000 0.785 40 A CB -0.049 18.966 19.000 0.024 0.000 1.020 40 A HN 0.606 nan 8.150 nan 0.000 0.489 41 P HA 0.167 nan 4.420 nan 0.000 0.260 41 P C 1.131 178.445 177.300 0.023 0.000 1.185 41 P CA 2.107 65.223 63.100 0.026 0.000 0.763 41 P CB 0.456 32.171 31.700 0.025 0.000 0.776 42 G N 2.224 111.037 108.800 0.021 0.000 2.304 42 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 42 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 42 G C 0.484 175.394 174.900 0.017 0.000 1.014 42 G CA 0.126 45.236 45.100 0.017 0.000 0.619 42 G HN 0.466 nan 8.290 nan 0.000 0.525 43 K N 1.038 121.450 120.400 0.021 0.000 2.318 43 K HA 0.606 4.926 4.320 0.000 0.000 0.243 43 K C 1.404 178.018 176.600 0.022 0.000 1.047 43 K CA 0.191 56.491 56.287 0.022 0.000 0.937 43 K CB 0.142 32.657 32.500 0.025 0.000 1.225 43 K HN 0.318 nan 8.250 nan 0.000 0.506 44 G N -0.126 108.688 108.800 0.024 0.000 3.137 44 G HA2 0.453 4.413 3.960 0.000 0.000 0.163 44 G HA3 0.453 4.413 3.960 0.000 0.000 0.163 44 G C -0.544 174.378 174.900 0.036 0.000 1.602 44 G CA -0.481 44.632 45.100 0.022 0.000 1.067 44 G HN 0.300 nan 8.290 nan 0.000 0.568 45 L N 0.578 121.827 121.223 0.044 0.000 2.365 45 L HA 0.517 4.858 4.340 0.000 0.000 0.273 45 L C -0.754 176.182 176.870 0.111 0.000 1.000 45 L CA -0.677 54.209 54.840 0.077 0.000 0.819 45 L CB 2.148 44.245 42.059 0.065 0.000 1.284 45 L HN 0.788 nan 8.230 nan 0.000 0.418 46 E N 1.667 121.946 120.200 0.132 0.000 2.275 46 E HA 0.185 4.535 4.350 0.000 0.000 0.270 46 E C -1.555 175.182 176.600 0.228 0.000 0.882 46 E CA -0.905 55.597 56.400 0.170 0.000 0.758 46 E CB 1.625 31.398 29.700 0.122 0.000 1.195 46 E HN 0.511 nan 8.360 nan 0.000 0.419 47 W N 5.567 126.937 121.300 0.117 0.000 2.565 47 W HA 0.200 4.860 4.660 -0.000 0.000 0.325 47 W C -0.357 176.264 176.519 0.170 0.000 1.408 47 W CA -0.068 57.359 57.345 0.137 0.000 1.350 47 W CB 0.695 30.216 29.460 0.102 0.000 1.426 47 W HN 0.489 nan 8.180 nan 0.000 0.538 48 V N 4.126 123.771 119.914 -0.449 0.000 2.365 48 V HA 0.038 4.158 4.120 0.000 0.000 0.232 48 V C 0.849 176.371 176.094 -0.954 0.000 1.065 48 V CA 1.160 63.215 62.300 -0.408 0.000 1.054 48 V CB -0.502 31.376 31.823 0.091 0.000 0.685 48 V HN 0.547 nan 8.190 nan 0.000 0.480 49 S N -1.582 113.718 115.700 -0.667 0.000 2.632 49 S HA 0.728 5.199 4.470 0.000 0.000 0.289 49 S C -1.012 173.472 174.600 -0.193 0.000 1.115 49 S CA -0.383 57.476 58.200 -0.568 0.000 0.889 49 S CB 2.055 65.108 63.200 -0.244 0.000 1.116 49 S HN 0.408 nan 8.310 nan 0.000 0.486 50 S N 1.314 116.993 115.700 -0.036 0.000 2.537 50 S HA 0.566 5.036 4.470 0.000 0.000 0.271 50 S C -1.669 172.974 174.600 0.072 0.000 1.148 50 S CA -0.598 57.705 58.200 0.173 0.000 0.868 50 S CB 1.422 64.896 63.200 0.457 0.000 1.115 50 S HN 0.748 nan 8.310 nan 0.000 0.461 51 I N 2.716 123.334 120.570 0.079 0.000 2.468 51 I HA 0.262 4.433 4.170 0.000 0.000 0.284 51 I C 1.045 177.189 176.117 0.044 0.000 1.038 51 I CA -0.428 60.902 61.300 0.051 0.000 1.083 51 I CB 1.451 39.485 38.000 0.056 0.000 1.223 51 I HN 0.819 nan 8.210 nan 0.000 0.443 52 S N 3.870 119.593 115.700 0.039 0.000 2.500 52 S HA -0.129 4.341 4.470 0.000 0.000 0.239 52 S C 1.179 175.787 174.600 0.013 0.000 0.989 52 S CA 0.966 59.180 58.200 0.023 0.000 0.951 52 S CB -0.305 62.907 63.200 0.020 0.000 0.759 52 S HN 1.293 nan 8.310 nan 0.000 0.523 53 S N 0.152 115.862 115.700 0.016 0.000 1.251 53 S HA -0.109 4.361 4.470 0.000 0.000 0.252 53 S C -1.556 173.053 174.600 0.015 0.000 0.605 53 S CA 0.463 58.669 58.200 0.011 0.000 1.009 53 S CB -2.553 60.647 63.200 0.001 0.000 0.989 53 S HN 0.529 nan 8.310 nan 0.000 0.488 54 P HA 0.336 nan 4.420 nan 0.000 0.222 54 P C 1.429 178.742 177.300 0.022 0.000 1.147 54 P CA 2.168 65.278 63.100 0.016 0.000 0.790 54 P CB -0.547 31.162 31.700 0.014 0.000 0.780 55 G N -3.311 105.506 108.800 0.027 0.000 2.273 55 G HA2 -0.148 3.812 3.960 0.000 0.000 0.162 55 G HA3 -0.148 3.812 3.960 0.000 0.000 0.162 55 G C 0.269 175.192 174.900 0.039 0.000 1.006 55 G CA -0.262 44.859 45.100 0.035 0.000 0.704 55 G HN 0.225 nan 8.290 nan 0.000 0.487 56 T N 2.135 116.711 114.554 0.036 0.000 2.928 56 T HA 0.512 4.863 4.350 0.000 0.000 0.305 56 T C 1.182 175.906 174.700 0.040 0.000 1.035 56 T CA 0.501 62.626 62.100 0.040 0.000 1.145 56 T CB 1.112 70.001 68.868 0.035 0.000 0.963 56 T HN 0.323 nan 8.240 nan 0.000 0.545 57 I N 1.240 121.836 120.570 0.043 0.000 3.842 57 I HA 0.747 4.917 4.170 0.000 0.000 0.273 57 I C 0.140 176.268 176.117 0.018 0.000 1.348 57 I CA -0.985 60.311 61.300 -0.007 0.000 0.948 57 I CB 0.711 38.712 38.000 0.002 0.000 1.534 57 I HN 0.750 nan 8.210 nan 0.000 0.656 58 Y N -0.234 120.007 120.300 -0.099 0.000 2.575 58 Y HA 0.540 5.091 4.550 0.000 0.000 0.346 58 Y C -2.317 173.561 175.900 -0.036 0.000 1.260 58 Y CA -1.611 56.587 58.100 0.162 0.000 1.317 58 Y CB -0.081 38.620 38.460 0.402 0.000 1.352 58 Y HN 0.473 nan 8.280 nan 0.000 0.492 59 Y N 1.039 121.565 120.300 0.376 0.000 2.562 59 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 59 Y C -0.092 175.894 175.900 0.143 0.000 1.045 59 Y CA -1.541 56.589 58.100 0.051 0.000 1.028 59 Y CB 2.503 40.983 38.460 0.032 0.000 1.297 59 Y HN 0.840 nan 8.280 nan 0.000 0.463 60 Q N 2.213 122.033 119.800 0.032 0.000 2.286 60 Q HA 0.105 4.445 4.340 0.000 0.000 0.267 60 Q C 0.511 176.596 176.000 0.141 0.000 1.028 60 Q CA 0.371 56.282 55.803 0.179 0.000 0.901 60 Q CB 0.591 29.338 28.738 0.017 0.000 1.183 60 Q HN 0.636 nan 8.270 nan 0.000 0.392 61 D N 1.980 122.480 120.400 0.167 0.000 2.220 61 D HA -0.227 4.413 4.640 0.000 0.000 0.198 61 D C 1.179 177.478 176.300 -0.001 0.000 1.001 61 D CA 1.924 55.973 54.000 0.082 0.000 0.875 61 D CB -0.018 40.831 40.800 0.081 0.000 0.921 61 D HN 0.733 nan 8.370 nan 0.000 0.454 62 S N 0.157 115.849 115.700 -0.014 0.000 2.469 62 S HA -0.101 4.369 4.470 0.000 0.000 0.238 62 S C 1.987 176.464 174.600 -0.204 0.000 0.998 62 S CA 1.149 59.301 58.200 -0.080 0.000 0.957 62 S CB -0.199 62.969 63.200 -0.053 0.000 0.764 62 S HN 0.293 nan 8.310 nan 0.000 0.514 63 V N -3.147 116.615 119.914 -0.252 0.000 3.556 63 V HA 0.403 4.523 4.120 0.000 0.000 0.287 63 V C 0.239 176.109 176.094 -0.373 0.000 1.422 63 V CA -0.729 61.266 62.300 -0.508 0.000 1.038 63 V CB -0.629 30.718 31.823 -0.794 0.000 0.850 63 V HN 0.152 nan 8.190 nan 0.000 0.437 64 K N 2.000 122.255 120.400 -0.242 0.000 2.491 64 K HA 0.357 4.677 4.320 0.000 0.000 0.279 64 K C 1.334 177.772 176.600 -0.270 0.000 1.026 64 K CA 1.198 57.301 56.287 -0.306 0.000 1.070 64 K CB 0.221 32.634 32.500 -0.144 0.000 0.887 64 K HN 0.744 nan 8.250 nan 0.000 0.481 65 G N 2.831 111.444 108.800 -0.312 0.000 2.217 65 G HA2 -0.316 3.645 3.960 0.000 0.000 0.246 65 G HA3 -0.316 3.645 3.960 0.000 0.000 0.246 65 G C 0.882 175.693 174.900 -0.148 0.000 0.990 65 G CA 0.320 45.305 45.100 -0.191 0.000 0.627 65 G HN 0.674 nan 8.290 nan 0.000 0.522 66 R N -1.040 119.356 120.500 -0.173 0.000 2.310 66 R HA 0.404 4.744 4.340 0.000 0.000 0.199 66 R C 0.522 176.938 176.300 0.193 0.000 0.891 66 R CA 0.020 56.081 56.100 -0.065 0.000 1.060 66 R CB 0.511 30.693 30.300 -0.196 0.000 1.188 66 R HN 0.360 nan 8.270 nan 0.000 0.607 67 F N 1.200 121.046 119.950 -0.173 0.000 2.469 67 F HA 0.368 4.895 4.527 0.000 0.000 0.332 67 F C -0.072 175.680 175.800 -0.080 0.000 1.103 67 F CA -0.980 56.952 58.000 -0.115 0.000 0.979 67 F CB 2.346 41.323 39.000 -0.037 0.000 1.137 67 F HN -0.228 nan 8.300 nan 0.000 0.463 68 T N 4.591 119.246 114.554 0.168 0.000 2.815 68 T HA 0.340 4.691 4.350 0.000 0.000 0.289 68 T C -0.508 174.301 174.700 0.183 0.000 1.000 68 T CA -0.391 61.831 62.100 0.203 0.000 0.958 68 T CB 1.387 70.298 68.868 0.072 0.000 0.944 68 T HN 0.429 nan 8.240 nan 0.000 0.442 69 I N 4.299 125.034 120.570 0.276 0.000 2.312 69 I HA 0.473 4.643 4.170 0.000 0.000 0.290 69 I C -0.011 176.181 176.117 0.125 0.000 1.008 69 I CA -0.095 61.262 61.300 0.095 0.000 1.226 69 I CB 0.344 38.336 38.000 -0.013 0.000 1.371 69 I HN 0.716 nan 8.210 nan 0.000 0.468 70 S N 7.399 123.195 115.700 0.160 0.000 2.634 70 S HA 0.731 5.201 4.470 0.000 0.000 0.296 70 S C -0.606 174.161 174.600 0.279 0.000 1.104 70 S CA -0.926 57.382 58.200 0.180 0.000 0.920 70 S CB 2.430 65.708 63.200 0.130 0.000 1.111 70 S HN 0.796 nan 8.310 nan 0.000 0.493 71 R N -0.061 120.579 120.500 0.233 0.000 2.740 71 R HA 0.502 4.842 4.340 0.000 0.000 0.273 71 R C -2.301 174.128 176.300 0.216 0.000 0.998 71 R CA -0.438 55.802 56.100 0.232 0.000 0.900 71 R CB 1.791 32.165 30.300 0.124 0.000 1.223 71 R HN 0.751 nan 8.270 nan 0.000 0.466 72 D N 2.294 122.828 120.400 0.224 0.000 2.408 72 D HA 0.182 4.823 4.640 0.000 0.000 0.261 72 D C -0.104 176.253 176.300 0.095 0.000 1.190 72 D CA -0.448 53.655 54.000 0.171 0.000 0.910 72 D CB 0.827 41.782 40.800 0.258 0.000 1.097 72 D HN 0.575 nan 8.370 nan 0.000 0.522 73 N N 2.322 121.059 118.700 0.061 0.000 2.091 73 N HA -0.238 4.502 4.740 0.000 0.000 0.193 73 N C 1.708 177.232 175.510 0.024 0.000 1.021 73 N CA 1.530 54.599 53.050 0.031 0.000 0.862 73 N CB -0.171 38.331 38.487 0.024 0.000 1.018 73 N HN 0.518 nan 8.380 nan 0.000 0.429 74 A N 1.840 124.679 122.820 0.032 0.000 1.873 74 A HA -0.186 4.135 4.320 0.000 0.000 0.218 74 A C 2.108 179.706 177.584 0.024 0.000 1.193 74 A CA 1.788 53.840 52.037 0.025 0.000 0.629 74 A CB -0.479 18.538 19.000 0.029 0.000 0.826 74 A HN 0.333 nan 8.150 nan 0.000 0.447 75 K N -1.229 119.197 120.400 0.042 0.000 2.418 75 K HA 0.017 4.337 4.320 0.000 0.000 0.195 75 K C 0.536 177.140 176.600 0.006 0.000 1.035 75 K CA 0.528 56.837 56.287 0.036 0.000 1.003 75 K CB -0.182 32.365 32.500 0.077 0.000 0.793 75 K HN 0.440 nan 8.250 nan 0.000 0.494 76 N N 1.393 120.094 118.700 0.002 0.000 2.714 76 N HA -0.144 4.596 4.740 0.000 0.000 0.253 76 N C -1.409 174.064 175.510 -0.062 0.000 1.024 76 N CA 0.983 54.015 53.050 -0.031 0.000 0.726 76 N CB -1.476 36.983 38.487 -0.046 0.000 0.908 76 N HN 0.260 nan 8.380 nan 0.000 0.542 77 T N 0.492 115.009 114.554 -0.061 0.000 2.881 77 T HA 0.557 4.907 4.350 0.000 0.000 0.290 77 T C -0.213 174.334 174.700 -0.255 0.000 1.000 77 T CA -0.328 61.662 62.100 -0.184 0.000 0.978 77 T CB 1.815 70.563 68.868 -0.201 0.000 0.997 77 T HN 0.282 nan 8.240 nan 0.000 0.443 78 V N 3.933 123.680 119.914 -0.279 0.000 2.483 78 V HA 0.569 4.689 4.120 0.000 0.000 0.295 78 V C -1.049 174.957 176.094 -0.147 0.000 1.035 78 V CA -0.840 61.401 62.300 -0.098 0.000 0.896 78 V CB 1.018 32.870 31.823 0.047 0.000 0.986 78 V HN 0.801 nan 8.190 nan 0.000 0.447 79 Y N 3.835 124.276 120.300 0.235 0.000 2.602 79 Y HA 0.813 5.362 4.550 -0.000 0.000 0.330 79 Y C -0.294 175.558 175.900 -0.079 0.000 1.114 79 Y CA -1.199 56.972 58.100 0.119 0.000 1.182 79 Y CB 1.754 40.226 38.460 0.021 0.000 1.305 79 Y HN 0.462 nan 8.280 nan 0.000 0.502 80 L N 2.225 123.309 121.223 -0.232 0.000 2.611 80 L HA 0.388 4.728 4.340 0.000 0.000 0.263 80 L C -1.327 175.251 176.870 -0.486 0.000 0.969 80 L CA -0.539 53.946 54.840 -0.592 0.000 0.894 80 L CB 1.527 42.710 42.059 -1.459 0.000 1.229 80 L HN 0.663 nan 8.230 nan 0.000 0.416 81 Q N 4.582 124.200 119.800 -0.303 0.000 2.274 81 Q HA 0.655 4.995 4.340 0.000 0.000 0.256 81 Q C -1.289 174.498 176.000 -0.355 0.000 0.927 81 Q CA 0.315 55.963 55.803 -0.258 0.000 0.939 81 Q CB 1.210 29.876 28.738 -0.120 0.000 1.201 81 Q HN 0.674 nan 8.270 nan 0.000 0.426 82 M N 4.214 123.567 119.600 -0.411 0.000 2.043 82 M HA 0.408 4.888 4.480 0.000 0.000 0.322 82 M C -0.831 175.440 176.300 -0.048 0.000 0.962 82 M CA -0.195 54.856 55.300 -0.414 0.000 0.927 82 M CB 1.266 33.348 32.600 -0.863 0.000 1.466 82 M HN 0.613 nan 8.290 nan 0.000 0.412 83 N N 0.292 119.063 118.700 0.118 0.000 2.482 83 N HA 0.384 5.124 4.740 0.000 0.000 0.279 83 N C -0.324 175.244 175.510 0.097 0.000 1.182 83 N CA -0.732 52.357 53.050 0.065 0.000 0.969 83 N CB 1.217 39.724 38.487 0.034 0.000 1.201 83 N HN 0.573 nan 8.380 nan 0.000 0.523 84 S N 0.496 116.220 115.700 0.040 0.000 3.292 84 S HA -0.171 4.299 4.470 0.000 0.000 0.360 84 S C -0.084 174.547 174.600 0.051 0.000 0.930 84 S CA 0.120 58.335 58.200 0.026 0.000 1.317 84 S CB -1.324 61.875 63.200 -0.001 0.000 0.920 84 S HN 0.351 nan 8.310 nan 0.000 0.540 85 L N 1.749 123.014 121.223 0.070 0.000 2.410 85 L HA 0.169 4.509 4.340 0.000 0.000 0.273 85 L C 1.093 177.996 176.870 0.054 0.000 1.152 85 L CA 0.162 55.060 54.840 0.098 0.000 0.855 85 L CB 0.438 42.544 42.059 0.079 0.000 1.129 85 L HN 0.503 nan 8.230 nan 0.000 0.463 86 Q N 1.548 121.379 119.800 0.052 0.000 2.180 86 Q HA 0.353 4.694 4.340 0.000 0.000 0.241 86 Q C 1.226 177.255 176.000 0.048 0.000 0.970 86 Q CA -0.439 55.382 55.803 0.031 0.000 0.919 86 Q CB 1.002 29.746 28.738 0.010 0.000 1.222 86 Q HN 0.671 nan 8.270 nan 0.000 0.482 87 R N 0.725 121.247 120.500 0.036 0.000 2.115 87 R HA -0.124 4.216 4.340 0.000 0.000 0.230 87 R C 2.028 178.361 176.300 0.055 0.000 1.111 87 R CA 2.123 58.248 56.100 0.042 0.000 0.976 87 R CB -1.942 28.376 30.300 0.029 0.000 0.870 87 R HN 0.835 nan 8.270 nan 0.000 0.445 88 E N 1.716 121.944 120.200 0.046 0.000 2.463 88 E HA -0.134 4.216 4.350 0.000 0.000 0.201 88 E C 1.401 178.052 176.600 0.085 0.000 1.045 88 E CA 1.037 57.468 56.400 0.050 0.000 0.872 88 E CB -0.457 29.261 29.700 0.030 0.000 0.797 88 E HN 0.739 nan 8.360 nan 0.000 0.538 89 D N 0.113 120.588 120.400 0.125 0.000 2.340 89 D HA 0.004 4.645 4.640 0.000 0.000 0.220 89 D C 0.181 176.649 176.300 0.281 0.000 1.039 89 D CA 0.368 54.512 54.000 0.240 0.000 0.866 89 D CB 0.093 41.083 40.800 0.317 0.000 0.913 89 D HN 0.280 nan 8.370 nan 0.000 0.523 90 T N 0.859 115.516 114.554 0.171 0.000 2.928 90 T HA 0.438 4.789 4.350 0.000 0.000 0.305 90 T C 0.713 175.493 174.700 0.135 0.000 1.035 90 T CA 0.335 62.526 62.100 0.152 0.000 1.145 90 T CB 1.287 70.208 68.868 0.088 0.000 0.963 90 T HN 0.296 nan 8.240 nan 0.000 0.545 91 G N 1.981 110.871 108.800 0.149 0.000 2.356 91 G HA2 0.329 4.289 3.960 0.000 0.000 0.288 91 G HA3 0.329 4.289 3.960 0.000 0.000 0.288 91 G C -1.581 173.364 174.900 0.076 0.000 1.302 91 G CA -1.052 44.087 45.100 0.064 0.000 0.887 91 G HN 0.697 nan 8.290 nan 0.000 0.521 92 M N 0.819 120.398 119.600 -0.035 0.000 2.080 92 M HA 0.724 5.204 4.480 0.000 0.000 0.350 92 M C -1.534 174.630 176.300 -0.225 0.000 1.173 92 M CA -1.005 54.219 55.300 -0.126 0.000 1.052 92 M CB 0.186 32.651 32.600 -0.226 0.000 1.577 92 M HN 0.382 nan 8.290 nan 0.000 0.455 93 Y N 5.461 125.675 120.300 -0.142 0.000 2.326 93 Y HA 0.506 5.056 4.550 0.000 0.000 0.337 93 Y C -1.187 174.752 175.900 0.065 0.000 1.023 93 Y CA -0.089 58.055 58.100 0.073 0.000 1.143 93 Y CB 0.673 39.230 38.460 0.163 0.000 1.183 93 Y HN 0.556 nan 8.280 nan 0.000 0.485 94 Y N 1.418 121.948 120.300 0.384 0.000 2.446 94 Y HA 0.564 5.114 4.550 0.000 0.000 0.345 94 Y C -0.036 175.896 175.900 0.053 0.000 0.984 94 Y CA -1.928 56.333 58.100 0.268 0.000 1.058 94 Y CB 1.086 39.773 38.460 0.378 0.000 1.220 94 Y HN 0.665 nan 8.280 nan 0.000 0.455 95 c N 1.283 119.767 118.600 -0.192 0.000 2.358 95 c HA 0.772 5.342 4.570 0.000 0.000 0.342 95 c C -0.415 173.375 174.090 -0.499 0.000 1.234 95 c CA -0.730 55.125 56.329 -0.789 0.000 1.969 95 c CB 0.773 42.449 42.510 -1.389 0.000 2.346 95 c HN 0.936 nan 8.230 nan 0.000 0.525 96 Q N 2.118 121.528 119.800 -0.650 0.000 2.353 96 Q HA 0.752 5.092 4.340 0.000 0.000 0.268 96 Q C -0.799 174.890 176.000 -0.517 0.000 1.045 96 Q CA -0.568 54.733 55.803 -0.837 0.000 0.811 96 Q CB 1.982 29.894 28.738 -1.376 0.000 1.305 96 Q HN 1.067 nan 8.270 nan 0.000 0.447 97 I N -0.031 120.317 120.570 -0.370 0.000 2.509 97 I HA 0.598 4.768 4.170 0.000 0.000 0.293 97 I C -1.042 175.015 176.117 -0.101 0.000 1.020 97 I CA -0.697 60.478 61.300 -0.207 0.000 1.088 97 I CB 1.350 39.248 38.000 -0.170 0.000 1.267 97 I HN 0.842 nan 8.210 nan 0.000 0.430 98 Q N 2.768 122.522 119.800 -0.077 0.000 2.325 98 Q HA 0.632 4.972 4.340 0.000 0.000 0.270 98 Q C -1.573 174.426 176.000 -0.000 0.000 1.020 98 Q CA -0.511 55.279 55.803 -0.021 0.000 0.785 98 Q CB 1.953 30.663 28.738 -0.047 0.000 1.259 98 Q HN 1.046 nan 8.270 nan 0.000 0.452 99 c N 2.898 121.524 118.600 0.044 0.000 2.437 99 c HA 0.809 5.379 4.570 0.000 0.000 0.307 99 c C 0.255 174.368 174.090 0.038 0.000 1.093 99 c CA -0.832 55.511 56.329 0.023 0.000 1.463 99 c CB 0.044 42.558 42.510 0.007 0.000 1.926 99 c HN 0.858 nan 8.230 nan 0.000 0.420 100 G N 2.144 110.954 108.800 0.017 0.000 2.662 100 G HA2 0.621 4.581 3.960 0.000 0.000 0.302 100 G HA3 0.621 4.581 3.960 0.000 0.000 0.302 100 G C -0.566 174.338 174.900 0.007 0.000 1.389 100 G CA -0.236 44.873 45.100 0.015 0.000 0.998 100 G HN 0.484 nan 8.290 nan 0.000 0.502 104 I N 2.210 122.781 120.570 0.002 0.000 2.906 104 I HA 0.420 4.590 4.170 0.000 0.000 0.312 104 I C 0.757 176.871 176.117 -0.005 0.000 1.169 104 I CA -0.022 61.278 61.300 -0.001 0.000 2.267 104 I CB -1.611 36.384 38.000 -0.008 0.000 1.624 104 I HN 0.449 nan 8.210 nan 0.000 1.067 105 R N 2.905 123.418 120.500 0.021 0.000 2.438 105 R HA 0.596 4.936 4.340 0.000 0.000 0.287 105 R C 0.036 176.341 176.300 0.008 0.000 1.077 105 R CA -0.324 55.788 56.100 0.020 0.000 1.034 105 R CB 0.965 31.380 30.300 0.192 0.000 0.993 105 R HN 0.951 nan 8.270 nan 0.000 0.459 106 E N 1.092 121.197 120.200 -0.158 0.000 2.256 106 E HA 0.492 4.842 4.350 0.000 0.000 0.268 106 E C -1.482 174.945 176.600 -0.288 0.000 0.877 106 E CA -0.597 55.730 56.400 -0.122 0.000 0.757 106 E CB 1.190 30.861 29.700 -0.048 0.000 1.183 106 E HN 0.591 nan 8.360 nan 0.000 0.418 107 Y N 1.692 121.903 120.300 -0.148 0.000 2.581 107 Y HA 0.575 5.126 4.550 0.001 0.000 0.345 107 Y C -1.069 174.688 175.900 -0.238 0.000 1.036 107 Y CA -0.716 57.353 58.100 -0.052 0.000 1.042 107 Y CB 1.418 39.845 38.460 -0.055 0.000 1.289 107 Y HN 0.472 nan 8.280 nan 0.000 0.471 108 W N -0.013 121.339 121.300 0.086 0.000 2.950 108 W HA 0.694 5.355 4.660 0.001 0.000 0.340 108 W C 0.317 176.859 176.519 0.039 0.000 1.139 108 W CA -1.163 56.192 57.345 0.017 0.000 1.188 108 W CB 1.381 30.815 29.460 -0.043 0.000 1.426 108 W HN 0.721 nan 8.180 nan 0.000 0.531 109 G N 0.476 109.443 108.800 0.278 0.000 2.489 109 G HA2 0.238 4.198 3.960 0.000 0.000 0.271 109 G HA3 0.238 4.198 3.960 0.000 0.000 0.271 109 G C 0.020 175.096 174.900 0.295 0.000 1.427 109 G CA -0.032 45.184 45.100 0.195 0.000 1.057 109 G HN 0.411 nan 8.290 nan 0.000 0.532 110 Q N -1.025 118.908 119.800 0.221 0.000 2.247 110 Q HA 0.383 4.723 4.340 0.000 0.000 0.211 110 Q C 0.778 176.886 176.000 0.180 0.000 0.861 110 Q CA 0.783 56.715 55.803 0.214 0.000 0.949 110 Q CB -0.016 28.793 28.738 0.117 0.000 1.115 110 Q HN 1.435 nan 8.270 nan 0.000 0.507 111 G N -0.540 108.336 108.800 0.126 0.000 2.730 111 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 111 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 111 G C -0.747 174.105 174.900 -0.079 0.000 1.343 111 G CA -0.283 44.673 45.100 -0.241 0.000 0.826 111 G HN 0.301 nan 8.290 nan 0.000 0.582 112 T N -0.428 114.086 114.554 -0.067 0.000 3.105 112 T HA 0.544 4.895 4.350 0.000 0.000 0.321 112 T C -0.430 174.284 174.700 0.022 0.000 1.135 112 T CA -0.078 62.029 62.100 0.011 0.000 1.053 112 T CB 1.702 70.611 68.868 0.069 0.000 1.133 112 T HN 1.086 nan 8.240 nan 0.000 0.463 113 Q N 3.104 122.911 119.800 0.012 0.000 2.286 113 Q HA 0.593 4.934 4.340 0.000 0.000 0.257 113 Q C -1.277 174.753 176.000 0.051 0.000 0.941 113 Q CA -0.215 55.610 55.803 0.037 0.000 0.912 113 Q CB 0.978 29.725 28.738 0.016 0.000 1.192 113 Q HN 0.509 nan 8.270 nan 0.000 0.410 114 V N 4.605 124.587 119.914 0.113 0.000 2.378 114 V HA 0.494 4.614 4.120 0.000 0.000 0.288 114 V C -0.601 175.549 176.094 0.093 0.000 1.016 114 V CA -0.614 61.732 62.300 0.075 0.000 0.840 114 V CB 1.853 33.713 31.823 0.062 0.000 0.994 114 V HN 0.896 nan 8.190 nan 0.000 0.431 115 T N 4.480 119.062 114.554 0.047 0.000 2.807 115 T HA 0.620 4.970 4.350 0.000 0.000 0.279 115 T C -0.507 174.214 174.700 0.036 0.000 0.993 115 T CA -0.451 61.676 62.100 0.045 0.000 0.970 115 T CB 1.736 70.622 68.868 0.029 0.000 0.950 115 T HN 0.311 nan 8.240 nan 0.000 0.441 116 V N 3.629 123.570 119.914 0.044 0.000 2.357 116 V HA 0.368 4.489 4.120 0.000 0.000 0.281 116 V C 0.668 176.780 176.094 0.029 0.000 1.015 116 V CA -0.991 61.330 62.300 0.036 0.000 0.827 116 V CB 1.112 32.965 31.823 0.050 0.000 1.018 116 V HN 1.103 nan 8.190 nan 0.000 0.432 117 S N 0.000 115.712 115.700 0.020 0.000 2.498 117 S HA 0.000 4.470 4.470 0.000 0.000 0.327 117 S CA 0.000 58.209 58.200 0.016 0.000 1.107 117 S CB 0.000 63.207 63.200 0.011 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517