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 1qfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TWGVSSPKNV QGLSGSCLLI PcIFSYPADV PVSNGITAIW YYDYSGKRQV DATA SEQUENCE VIHSGDPKLV DKRFRGRAEL MGNMDHKVcN LLLKDLKPED SGTYNFRFEI DATA SEQUENCE SDSNRWLDVK GTTVTVTTD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.552 174.700 -0.246 0.000 1.109 1 T CA 0.000 61.928 62.100 -0.287 0.000 1.349 1 T CB 0.000 68.740 68.868 -0.213 0.000 0.612 2 W N 2.118 123.261 121.300 -0.261 0.000 2.676 2 W HA 0.418 5.072 4.660 -0.010 0.000 0.359 2 W C 1.100 177.098 176.519 -0.869 0.000 1.291 2 W CA 1.090 58.027 57.345 -0.681 0.000 1.279 2 W CB -0.479 28.431 29.460 -0.917 0.000 1.336 2 W HN 1.026 nan 8.180 nan 0.000 0.584 3 G N 0.988 109.552 108.800 -0.394 0.000 2.387 3 G HA2 0.464 4.418 3.960 -0.011 0.000 0.294 3 G HA3 0.464 4.418 3.960 -0.011 0.000 0.294 3 G C -2.026 173.028 174.900 0.257 0.000 1.509 3 G CA -1.028 44.045 45.100 -0.045 0.000 0.806 3 G HN 0.190 nan 8.290 nan 0.000 0.546 4 V N 0.041 120.210 119.914 0.425 0.000 2.789 4 V HA 0.808 4.921 4.120 -0.011 0.000 0.311 4 V C -0.192 176.067 176.094 0.275 0.000 1.073 4 V CA -0.788 61.762 62.300 0.416 0.000 0.921 4 V CB 2.011 34.166 31.823 0.552 0.000 1.009 4 V HN 0.979 nan 8.190 nan 0.000 0.426 5 S N 2.846 118.667 115.700 0.201 0.000 2.596 5 S HA 0.808 5.271 4.470 -0.011 0.000 0.318 5 S C -0.577 174.111 174.600 0.147 0.000 1.097 5 S CA -0.112 58.178 58.200 0.149 0.000 1.080 5 S CB 0.979 64.235 63.200 0.093 0.000 0.991 5 S HN 1.251 nan 8.310 nan 0.000 0.471 6 S N 4.802 120.599 115.700 0.162 0.000 2.537 6 S HA 0.698 5.161 4.470 -0.011 0.000 0.271 6 S C -3.272 171.415 174.600 0.144 0.000 1.148 6 S CA -1.221 57.080 58.200 0.169 0.000 0.868 6 S CB 1.356 64.716 63.200 0.266 0.000 1.115 6 S HN 0.547 nan 8.310 nan 0.000 0.461 7 P HA 0.219 nan 4.420 nan 0.000 0.265 7 P C 0.962 178.328 177.300 0.110 0.000 1.193 7 P CA 0.020 63.176 63.100 0.094 0.000 0.765 7 P CB 0.602 32.343 31.700 0.068 0.000 0.823 8 K N 2.764 123.221 120.400 0.095 0.000 2.097 8 K HA -0.114 4.199 4.320 -0.011 0.000 0.206 8 K C 0.893 177.551 176.600 0.097 0.000 1.049 8 K CA 1.499 57.845 56.287 0.098 0.000 0.933 8 K CB -0.715 31.833 32.500 0.079 0.000 0.717 8 K HN 0.671 nan 8.250 nan 0.000 0.442 9 N N -2.153 116.595 118.700 0.080 0.000 2.262 9 N HA 0.622 5.355 4.740 -0.011 0.000 0.295 9 N C -1.831 173.714 175.510 0.058 0.000 1.161 9 N CA -0.507 52.587 53.050 0.074 0.000 0.767 9 N CB 2.857 41.381 38.487 0.061 0.000 1.499 9 N HN -0.009 nan 8.380 nan 0.000 0.476 10 V N 0.409 120.356 119.914 0.054 0.000 2.817 10 V HA 0.783 4.896 4.120 -0.011 0.000 0.303 10 V C -0.713 175.398 176.094 0.028 0.000 1.151 10 V CA -0.653 61.664 62.300 0.029 0.000 0.929 10 V CB 1.157 32.983 31.823 0.005 0.000 1.030 10 V HN 0.741 nan 8.190 nan 0.000 0.427 11 Q N 1.418 121.228 119.800 0.017 0.000 2.345 11 Q HA 0.933 5.266 4.340 -0.011 0.000 0.268 11 Q C -0.064 175.938 176.000 0.002 0.000 1.054 11 Q CA -0.201 55.613 55.803 0.018 0.000 0.835 11 Q CB 2.325 31.075 28.738 0.019 0.000 1.339 11 Q HN 1.569 nan 8.270 nan 0.000 0.447 12 G N -1.685 107.116 108.800 0.003 0.000 2.727 12 G HA2 0.940 4.893 3.960 -0.011 0.000 0.289 12 G HA3 0.940 4.893 3.960 -0.011 0.000 0.289 12 G C -1.248 173.650 174.900 -0.004 0.000 1.418 12 G CA 0.143 45.238 45.100 -0.009 0.000 0.818 12 G HN 1.865 nan 8.290 nan 0.000 0.486 13 L N -0.560 120.657 121.223 -0.009 0.000 2.370 13 L HA 0.897 5.231 4.340 -0.011 0.000 0.266 13 L C 0.833 177.697 176.870 -0.011 0.000 1.002 13 L CA -1.051 53.785 54.840 -0.007 0.000 0.818 13 L CB 1.013 43.068 42.059 -0.007 0.000 1.325 13 L HN 0.880 nan 8.230 nan 0.000 0.418 14 S N 0.877 116.571 115.700 -0.009 0.000 2.550 14 S HA 0.394 4.857 4.470 -0.011 0.000 0.285 14 S C 1.681 176.271 174.600 -0.017 0.000 1.326 14 S CA 1.129 59.321 58.200 -0.013 0.000 1.037 14 S CB 0.503 63.696 63.200 -0.011 0.000 0.838 14 S HN 2.667 nan 8.310 nan 0.000 0.519 15 G N 1.233 110.021 108.800 -0.021 0.000 2.562 15 G HA2 -0.362 3.591 3.960 -0.011 0.000 0.241 15 G HA3 -0.362 3.591 3.960 -0.011 0.000 0.241 15 G C 0.433 175.320 174.900 -0.023 0.000 1.120 15 G CA 0.729 45.816 45.100 -0.021 0.000 0.673 15 G HN 1.404 nan 8.290 nan 0.000 0.519 16 S N 0.071 115.758 115.700 -0.022 0.000 2.624 16 S HA 0.622 5.085 4.470 -0.011 0.000 0.263 16 S C 0.791 175.372 174.600 -0.032 0.000 1.287 16 S CA -0.036 58.150 58.200 -0.024 0.000 0.990 16 S CB 1.556 64.744 63.200 -0.021 0.000 0.950 16 S HN 0.888 nan 8.310 nan 0.000 0.561 17 C N 0.432 119.712 119.300 -0.034 0.000 2.365 17 C HA 0.902 5.355 4.460 -0.011 0.000 0.374 17 C C -0.016 174.941 174.990 -0.055 0.000 1.318 17 C CA -0.520 58.471 59.018 -0.045 0.000 2.239 17 C CB 0.668 28.383 27.740 -0.042 0.000 2.144 17 C HN 0.868 nan 8.230 nan 0.000 0.581 18 L N 0.990 122.168 121.223 -0.075 0.000 2.545 18 L HA 0.751 5.085 4.340 -0.011 0.000 0.258 18 L C -1.688 175.113 176.870 -0.116 0.000 0.942 18 L CA -0.373 54.414 54.840 -0.089 0.000 0.855 18 L CB 1.694 43.692 42.059 -0.102 0.000 1.374 18 L HN 0.574 nan 8.230 nan 0.000 0.411 19 L N 5.205 126.366 121.223 -0.102 0.000 2.342 19 L HA 0.623 4.956 4.340 -0.011 0.000 0.276 19 L C -1.125 175.678 176.870 -0.112 0.000 0.997 19 L CA -0.089 54.684 54.840 -0.110 0.000 0.838 19 L CB 1.225 43.241 42.059 -0.071 0.000 1.224 19 L HN 0.559 nan 8.230 nan 0.000 0.416 20 I N 8.143 128.614 120.570 -0.166 0.000 2.281 20 I HA 0.276 4.439 4.170 -0.011 0.000 0.293 20 I C -1.836 174.252 176.117 -0.049 0.000 1.085 20 I CA -1.730 59.494 61.300 -0.127 0.000 1.257 20 I CB 0.717 38.578 38.000 -0.231 0.000 1.430 20 I HN 0.456 nan 8.210 nan 0.000 0.489 21 P HA -0.039 nan 4.420 nan 0.000 0.266 21 P C -0.639 176.704 177.300 0.071 0.000 1.195 21 P CA -0.026 63.086 63.100 0.020 0.000 0.768 21 P CB 1.311 33.021 31.700 0.016 0.000 0.838 22 c N 4.669 123.312 118.600 0.072 0.000 2.891 22 c HA 0.696 5.259 4.570 -0.011 0.000 0.342 22 c C -1.179 172.936 174.090 0.042 0.000 1.126 22 c CA -0.423 55.961 56.329 0.092 0.000 1.322 22 c CB 0.400 43.008 42.510 0.164 0.000 1.763 22 c HN 0.556 nan 8.230 nan 0.000 0.491 23 I N 5.311 125.915 120.570 0.055 0.000 2.692 23 I HA 0.554 4.717 4.170 -0.011 0.000 0.293 23 I C -0.784 175.398 176.117 0.107 0.000 1.200 23 I CA -0.335 60.988 61.300 0.038 0.000 1.036 23 I CB 1.886 39.874 38.000 -0.019 0.000 1.258 23 I HN 0.701 nan 8.210 nan 0.000 0.421 24 F N 3.619 123.488 119.950 -0.135 0.000 2.598 24 F HA 0.884 5.406 4.527 -0.008 0.000 0.327 24 F C -0.347 175.359 175.800 -0.156 0.000 1.057 24 F CA -1.192 56.719 58.000 -0.148 0.000 0.957 24 F CB 1.627 40.410 39.000 -0.360 0.000 1.278 24 F HN 0.314 nan 8.300 nan 0.000 0.484 25 S N 0.807 116.477 115.700 -0.050 0.000 2.564 25 S HA 0.832 5.295 4.470 -0.011 0.000 0.274 25 S C -1.838 172.761 174.600 -0.002 0.000 1.124 25 S CA -0.483 57.605 58.200 -0.187 0.000 0.869 25 S CB 1.346 64.432 63.200 -0.190 0.000 1.105 25 S HN 1.236 nan 8.310 nan 0.000 0.472 26 Y N -0.485 119.623 120.300 -0.320 0.000 2.641 26 Y HA 0.679 5.223 4.550 -0.009 0.000 0.333 26 Y C -3.324 172.213 175.900 -0.606 0.000 1.174 26 Y CA -2.279 55.440 58.100 -0.636 0.000 1.057 26 Y CB -0.125 37.963 38.460 -0.620 0.000 1.322 26 Y HN 0.456 nan 8.280 nan 0.000 0.457 27 P HA 0.121 nan 4.420 nan 0.000 0.260 27 P C 0.426 177.539 177.300 -0.311 0.000 1.185 27 P CA 1.101 63.934 63.100 -0.445 0.000 0.763 27 P CB 1.015 32.479 31.700 -0.393 0.000 0.776 28 A N 4.185 126.824 122.820 -0.301 0.000 1.978 28 A HA -0.217 4.096 4.320 -0.011 0.000 0.220 28 A C 1.605 179.137 177.584 -0.088 0.000 1.170 28 A CA 1.995 53.900 52.037 -0.221 0.000 0.636 28 A CB -1.128 17.755 19.000 -0.195 0.000 0.810 28 A HN 0.650 nan 8.150 nan 0.000 0.448 29 D N -0.300 120.057 120.400 -0.073 0.000 2.378 29 D HA 0.055 4.688 4.640 -0.011 0.000 0.227 29 D C 0.620 176.931 176.300 0.019 0.000 1.012 29 D CA 0.635 54.622 54.000 -0.023 0.000 0.905 29 D CB -0.750 40.037 40.800 -0.022 0.000 0.895 29 D HN 0.415 nan 8.370 nan 0.000 0.532 30 V N -2.627 117.314 119.914 0.045 0.000 2.465 30 V HA 0.527 4.640 4.120 -0.011 0.000 0.279 30 V C -2.633 173.527 176.094 0.110 0.000 1.045 30 V CA -2.152 60.204 62.300 0.094 0.000 0.938 30 V CB 1.064 32.959 31.823 0.120 0.000 0.986 30 V HN -0.188 nan 8.190 nan 0.000 0.467 31 P HA 0.386 nan 4.420 nan 0.000 0.281 31 P C -0.234 177.108 177.300 0.069 0.000 1.252 31 P CA -0.139 63.003 63.100 0.070 0.000 0.778 31 P CB 1.272 33.003 31.700 0.052 0.000 0.895 32 V N 1.903 121.861 119.914 0.073 0.000 2.804 32 V HA 0.016 4.129 4.120 -0.011 0.000 0.360 32 V C 1.267 177.392 176.094 0.051 0.000 1.282 32 V CA 0.038 62.373 62.300 0.058 0.000 1.274 32 V CB -0.192 31.680 31.823 0.081 0.000 1.415 32 V HN 0.600 nan 8.190 nan 0.000 0.610 33 S N -0.671 115.055 115.700 0.043 0.000 2.727 33 S HA 0.079 4.542 4.470 -0.011 0.000 0.226 33 S C 0.847 175.466 174.600 0.033 0.000 0.963 33 S CA 0.340 58.561 58.200 0.036 0.000 0.950 33 S CB -0.313 62.906 63.200 0.031 0.000 0.779 33 S HN 0.642 nan 8.310 nan 0.000 0.532 34 N N 0.906 119.627 118.700 0.036 0.000 2.307 34 N HA 0.280 5.013 4.740 -0.011 0.000 0.248 34 N C 0.575 176.108 175.510 0.039 0.000 1.322 34 N CA 0.518 53.589 53.050 0.034 0.000 0.861 34 N CB 1.040 39.545 38.487 0.030 0.000 1.303 34 N HN 0.551 nan 8.380 nan 0.000 0.498 35 G N 1.323 110.151 108.800 0.046 0.000 2.829 35 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.628 35 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.628 35 G C -0.757 174.179 174.900 0.060 0.000 1.412 35 G CA -0.645 44.489 45.100 0.057 0.000 0.864 35 G HN 0.144 nan 8.290 nan 0.000 0.544 36 I N 0.165 120.782 120.570 0.079 0.000 2.530 36 I HA 0.466 4.629 4.170 -0.011 0.000 0.297 36 I C 0.388 176.536 176.117 0.051 0.000 1.011 36 I CA -0.806 60.544 61.300 0.084 0.000 1.107 36 I CB 2.452 40.547 38.000 0.157 0.000 1.285 36 I HN 0.522 nan 8.210 nan 0.000 0.436 37 T N 4.720 119.275 114.554 0.001 0.000 2.749 37 T HA 0.566 4.909 4.350 -0.011 0.000 0.287 37 T C -0.068 174.546 174.700 -0.144 0.000 0.970 37 T CA -0.459 61.599 62.100 -0.071 0.000 0.980 37 T CB 1.242 70.043 68.868 -0.112 0.000 0.924 37 T HN 0.649 nan 8.240 nan 0.000 0.456 38 A N 4.133 126.879 122.820 -0.122 0.000 2.312 38 A HA 0.847 5.160 4.320 -0.011 0.000 0.326 38 A C -0.425 176.983 177.584 -0.294 0.000 1.172 38 A CA -0.680 51.289 52.037 -0.112 0.000 0.821 38 A CB 0.327 19.444 19.000 0.196 0.000 1.166 38 A HN 0.874 nan 8.150 nan 0.000 0.493 39 I N 0.956 121.221 120.570 -0.509 0.000 2.586 39 I HA 0.242 4.405 4.170 -0.011 0.000 0.288 39 I C -1.593 174.213 176.117 -0.518 0.000 1.147 39 I CA -0.026 60.953 61.300 -0.536 0.000 1.047 39 I CB 1.937 39.519 38.000 -0.697 0.000 1.244 39 I HN 0.804 nan 8.210 nan 0.000 0.429 40 W N 5.533 126.695 121.300 -0.231 0.000 2.376 40 W HA 0.530 5.182 4.660 -0.014 0.000 0.312 40 W C -0.749 175.659 176.519 -0.185 0.000 1.060 40 W CA -0.354 56.968 57.345 -0.038 0.000 1.221 40 W CB 1.372 30.903 29.460 0.118 0.000 1.281 40 W HN 0.285 nan 8.180 nan 0.000 0.456 41 Y N 2.572 123.096 120.300 0.372 0.000 2.457 41 Y HA 0.345 4.888 4.550 -0.012 0.000 0.333 41 Y C -0.467 175.555 175.900 0.204 0.000 1.119 41 Y CA -1.106 57.133 58.100 0.233 0.000 1.143 41 Y CB 1.149 39.759 38.460 0.250 0.000 1.230 41 Y HN 0.286 nan 8.280 nan 0.000 0.469 42 Y N 2.019 122.352 120.300 0.055 0.000 2.364 42 Y HA 0.361 4.903 4.550 -0.012 0.000 0.340 42 Y C -0.151 175.703 175.900 -0.077 0.000 0.975 42 Y CA -1.917 56.017 58.100 -0.276 0.000 1.089 42 Y CB 1.161 39.358 38.460 -0.439 0.000 1.192 42 Y HN 0.759 nan 8.280 nan 0.000 0.454 43 D N 4.301 124.216 120.400 -0.809 0.000 2.802 43 D HA -0.331 4.302 4.640 -0.011 0.000 0.229 43 D C 0.281 176.450 176.300 -0.218 0.000 1.203 43 D CA 1.265 54.923 54.000 -0.570 0.000 0.712 43 D CB -1.232 39.090 40.800 -0.797 0.000 0.973 43 D HN 0.774 nan 8.370 nan 0.000 0.407 44 Y N 0.678 120.851 120.300 -0.213 0.000 2.151 44 Y HA -0.262 4.282 4.550 -0.010 0.000 0.284 44 Y C 2.338 178.111 175.900 -0.212 0.000 1.166 44 Y CA 2.273 60.238 58.100 -0.226 0.000 1.163 44 Y CB -0.236 38.082 38.460 -0.238 0.000 0.974 44 Y HN 0.286 nan 8.280 nan 0.000 0.511 45 S N -0.316 115.384 115.700 -0.000 0.000 2.428 45 S HA -0.010 4.453 4.470 -0.011 0.000 0.230 45 S C 1.671 176.196 174.600 -0.126 0.000 1.014 45 S CA 0.740 58.908 58.200 -0.054 0.000 0.957 45 S CB -0.552 62.641 63.200 -0.011 0.000 0.784 45 S HN 0.677 nan 8.310 nan 0.000 0.499 46 G N 1.311 110.027 108.800 -0.140 0.000 2.766 46 G HA2 0.328 4.281 3.960 -0.011 0.000 0.206 46 G HA3 0.328 4.281 3.960 -0.011 0.000 0.206 46 G C 1.407 176.226 174.900 -0.135 0.000 2.072 46 G CA 0.499 45.524 45.100 -0.124 0.000 0.798 46 G HN 0.392 nan 8.290 nan 0.000 0.703 47 K N -0.354 119.981 120.400 -0.109 0.000 2.147 47 K HA 0.071 4.384 4.320 -0.011 0.000 0.205 47 K C 1.469 178.018 176.600 -0.084 0.000 1.049 47 K CA 1.497 57.748 56.287 -0.060 0.000 0.936 47 K CB -0.531 31.983 32.500 0.022 0.000 0.722 47 K HN 0.684 nan 8.250 nan 0.000 0.446 48 R N 0.854 121.272 120.500 -0.137 0.000 3.152 48 R HA -0.160 4.173 4.340 -0.011 0.000 0.252 48 R C -1.197 175.137 176.300 0.056 0.000 0.930 48 R CA 0.603 56.608 56.100 -0.159 0.000 0.642 48 R CB -2.299 27.744 30.300 -0.427 0.000 1.205 48 R HN 0.795 nan 8.270 nan 0.000 0.452 49 Q N 1.023 120.919 119.800 0.160 0.000 2.256 49 Q HA 0.309 4.642 4.340 -0.011 0.000 0.254 49 Q C -0.013 176.104 176.000 0.196 0.000 0.916 49 Q CA -0.711 55.223 55.803 0.219 0.000 0.932 49 Q CB 2.253 31.197 28.738 0.342 0.000 1.207 49 Q HN 0.109 nan 8.270 nan 0.000 0.426 50 V N 3.967 123.973 119.914 0.153 0.000 2.415 50 V HA -0.045 4.068 4.120 -0.011 0.000 0.267 50 V C 0.992 177.050 176.094 -0.061 0.000 1.042 50 V CA 0.266 62.590 62.300 0.040 0.000 1.000 50 V CB 0.803 32.666 31.823 0.066 0.000 1.015 50 V HN 0.749 nan 8.190 nan 0.000 0.478 51 V N 6.170 125.992 119.914 -0.153 0.000 2.599 51 V HA 0.162 4.276 4.120 -0.011 0.000 0.245 51 V C 0.612 176.718 176.094 0.020 0.000 1.046 51 V CA 1.186 63.333 62.300 -0.255 0.000 1.065 51 V CB 0.147 31.806 31.823 -0.273 0.000 0.703 51 V HN 0.600 nan 8.190 nan 0.000 0.464 52 I N -0.892 119.743 120.570 0.108 0.000 2.722 52 I HA 0.420 4.583 4.170 -0.011 0.000 0.295 52 I C -1.223 174.972 176.117 0.130 0.000 1.161 52 I CA -0.387 61.015 61.300 0.169 0.000 1.032 52 I CB 1.936 40.119 38.000 0.305 0.000 1.244 52 I HN 0.234 nan 8.210 nan 0.000 0.421 53 H N 2.532 121.630 119.070 0.046 0.000 3.059 53 H HA 0.151 4.700 4.556 -0.011 0.000 0.302 53 H C 0.922 176.269 175.328 0.032 0.000 1.264 53 H CA 0.004 56.054 56.048 0.003 0.000 1.615 53 H CB 1.216 30.964 29.762 -0.024 0.000 1.795 53 H HN 0.617 nan 8.280 nan 0.000 0.556 54 S N 1.498 117.241 115.700 0.071 0.000 2.400 54 S HA -0.153 4.310 4.470 -0.011 0.000 0.232 54 S C 2.206 176.913 174.600 0.178 0.000 1.025 54 S CA 1.284 59.552 58.200 0.113 0.000 0.993 54 S CB -0.320 62.922 63.200 0.069 0.000 0.808 54 S HN 0.700 nan 8.310 nan 0.000 0.478 55 G N 1.277 110.249 108.800 0.286 0.000 2.433 55 G HA2 -0.040 3.913 3.960 -0.011 0.000 0.216 55 G HA3 -0.040 3.913 3.960 -0.011 0.000 0.216 55 G C 0.268 175.311 174.900 0.238 0.000 1.186 55 G CA 1.002 46.295 45.100 0.322 0.000 0.779 55 G HN 0.663 nan 8.290 nan 0.000 0.543 56 D N -1.170 119.354 120.400 0.206 0.000 2.337 56 D HA 0.268 4.901 4.640 -0.011 0.000 0.238 56 D C -1.848 174.399 176.300 -0.088 0.000 1.331 56 D CA -1.520 52.443 54.000 -0.062 0.000 0.967 56 D CB 1.621 42.304 40.800 -0.195 0.000 1.382 56 D HN -0.017 nan 8.370 nan 0.000 0.549 57 P HA -0.139 nan 4.420 nan 0.000 0.234 57 P C 0.983 178.291 177.300 0.013 0.000 1.162 57 P CA 0.736 63.865 63.100 0.049 0.000 0.759 57 P CB -0.030 31.708 31.700 0.064 0.000 0.813 58 K N 0.093 120.475 120.400 -0.030 0.000 2.418 58 K HA 0.066 4.379 4.320 -0.011 0.000 0.195 58 K C 1.945 178.521 176.600 -0.040 0.000 1.035 58 K CA 0.560 56.831 56.287 -0.026 0.000 1.003 58 K CB -1.170 31.310 32.500 -0.034 0.000 0.793 58 K HN 0.210 nan 8.250 nan 0.000 0.494 59 L N 0.812 121.981 121.223 -0.091 0.000 2.558 59 L HA 0.126 4.459 4.340 -0.011 0.000 0.225 59 L C 0.191 177.065 176.870 0.006 0.000 1.128 59 L CA -0.267 54.521 54.840 -0.087 0.000 0.868 59 L CB 0.522 42.429 42.059 -0.252 0.000 1.006 59 L HN 0.038 nan 8.230 nan 0.000 0.454 60 V N 0.701 120.640 119.914 0.041 0.000 2.655 60 V HA -0.071 4.042 4.120 -0.011 0.000 0.300 60 V C 0.593 176.755 176.094 0.113 0.000 1.044 60 V CA -0.209 62.145 62.300 0.090 0.000 1.095 60 V CB 0.787 32.675 31.823 0.108 0.000 0.952 60 V HN 0.157 nan 8.190 nan 0.000 0.485 61 D N 3.789 124.287 120.400 0.162 0.000 2.382 61 D HA 0.019 4.652 4.640 -0.011 0.000 0.240 61 D C 1.211 177.630 176.300 0.198 0.000 1.146 61 D CA -0.221 53.898 54.000 0.198 0.000 0.897 61 D CB 1.046 42.026 40.800 0.301 0.000 1.197 61 D HN 0.716 nan 8.370 nan 0.000 0.432 62 K N 3.151 123.630 120.400 0.131 0.000 2.097 62 K HA -0.155 4.158 4.320 -0.011 0.000 0.205 62 K C 1.994 178.627 176.600 0.055 0.000 1.050 62 K CA 0.422 56.759 56.287 0.082 0.000 0.938 62 K CB -0.059 32.469 32.500 0.046 0.000 0.718 62 K HN 0.288 nan 8.250 nan 0.000 0.442 63 R N 0.358 120.885 120.500 0.045 0.000 2.174 63 R HA -0.164 4.169 4.340 -0.011 0.000 0.253 63 R C 0.884 176.974 176.300 -0.349 0.000 1.165 63 R CA 1.837 57.844 56.100 -0.154 0.000 0.984 63 R CB -0.160 30.047 30.300 -0.154 0.000 0.873 63 R HN 0.336 nan 8.270 nan 0.000 0.456 64 F N -0.638 119.316 119.950 0.007 0.000 2.706 64 F HA 0.282 4.802 4.527 -0.011 0.000 0.308 64 F C 1.178 176.989 175.800 0.018 0.000 1.095 64 F CA 0.166 58.172 58.000 0.011 0.000 1.244 64 F CB -0.018 39.005 39.000 0.039 0.000 1.063 64 F HN -0.074 nan 8.300 nan 0.000 0.582 65 R N 1.021 121.618 120.500 0.162 0.000 2.537 65 R HA 0.387 4.720 4.340 -0.011 0.000 0.281 65 R C 1.522 177.863 176.300 0.068 0.000 0.988 65 R CA 0.499 56.663 56.100 0.106 0.000 1.077 65 R CB -1.591 28.752 30.300 0.072 0.000 0.932 65 R HN 0.856 nan 8.270 nan 0.000 0.409 66 G N 1.742 110.581 108.800 0.066 0.000 2.284 66 G HA2 -0.374 3.579 3.960 -0.011 0.000 0.261 66 G HA3 -0.374 3.579 3.960 -0.011 0.000 0.261 66 G C 0.987 175.908 174.900 0.036 0.000 0.997 66 G CA 0.871 45.997 45.100 0.043 0.000 0.621 66 G HN 1.171 nan 8.290 nan 0.000 0.534 67 R N -0.134 120.395 120.500 0.048 0.000 2.586 67 R HA 0.741 5.074 4.340 -0.011 0.000 0.336 67 R C 0.432 176.767 176.300 0.058 0.000 1.060 67 R CA 0.528 56.646 56.100 0.030 0.000 1.079 67 R CB 0.580 30.874 30.300 -0.010 0.000 1.317 67 R HN 1.054 nan 8.270 nan 0.000 0.568 68 A N 1.001 123.867 122.820 0.077 0.000 2.515 68 A HA 0.627 4.940 4.320 -0.011 0.000 0.298 68 A C -1.433 176.172 177.584 0.034 0.000 1.059 68 A CA -0.638 51.433 52.037 0.057 0.000 0.698 68 A CB 2.063 21.134 19.000 0.117 0.000 1.289 68 A HN 0.275 nan 8.150 nan 0.000 0.404 69 E N 0.507 120.705 120.200 -0.004 0.000 2.366 69 E HA 0.493 4.836 4.350 -0.011 0.000 0.278 69 E C -2.061 174.544 176.600 0.009 0.000 0.923 69 E CA -0.720 55.690 56.400 0.016 0.000 0.761 69 E CB 2.057 31.764 29.700 0.010 0.000 1.231 69 E HN 0.589 nan 8.360 nan 0.000 0.443 70 L N 4.691 125.950 121.223 0.060 0.000 2.272 70 L HA 0.409 4.742 4.340 -0.011 0.000 0.284 70 L C -0.673 176.241 176.870 0.072 0.000 1.045 70 L CA 0.209 55.106 54.840 0.095 0.000 0.842 70 L CB 0.478 42.643 42.059 0.177 0.000 1.224 70 L HN 0.676 nan 8.230 nan 0.000 0.430 71 M N 4.920 124.545 119.600 0.042 0.000 3.568 71 M HA 0.369 4.842 4.480 -0.011 0.000 0.213 71 M C 0.504 176.833 176.300 0.049 0.000 1.256 71 M CA -0.136 55.185 55.300 0.034 0.000 1.418 71 M CB -0.040 32.563 32.600 0.006 0.000 1.102 71 M HN 0.736 nan 8.290 nan 0.000 0.599 72 G N 0.297 109.146 108.800 0.080 0.000 2.685 72 G HA2 0.543 4.496 3.960 -0.011 0.000 0.298 72 G HA3 0.543 4.496 3.960 -0.011 0.000 0.298 72 G C -0.678 174.294 174.900 0.120 0.000 1.277 72 G CA -0.683 44.475 45.100 0.097 0.000 0.986 72 G HN 0.455 nan 8.290 nan 0.000 0.487 73 N N 1.773 120.565 118.700 0.153 0.000 2.804 73 N HA 0.113 4.846 4.740 -0.011 0.000 0.251 73 N C 1.515 177.145 175.510 0.201 0.000 1.250 73 N CA -0.658 52.513 53.050 0.202 0.000 0.820 73 N CB 1.553 40.242 38.487 0.337 0.000 1.156 73 N HN 0.275 nan 8.380 nan 0.000 0.512 74 M N 0.115 119.833 119.600 0.197 0.000 2.146 74 M HA -0.199 4.274 4.480 -0.011 0.000 0.251 74 M C 0.390 176.785 176.300 0.159 0.000 1.083 74 M CA 1.710 57.166 55.300 0.260 0.000 1.076 74 M CB -0.516 32.217 32.600 0.221 0.000 1.332 74 M HN 0.259 nan 8.290 nan 0.000 0.400 75 D N -0.976 119.436 120.400 0.020 0.000 2.332 75 D HA -0.033 4.600 4.640 -0.011 0.000 0.244 75 D C 1.035 177.088 176.300 -0.411 0.000 1.136 75 D CA 0.518 54.424 54.000 -0.156 0.000 0.884 75 D CB -0.132 40.543 40.800 -0.208 0.000 0.906 75 D HN 0.493 nan 8.370 nan 0.000 0.520 76 H N -0.505 118.545 119.070 -0.033 0.000 3.367 76 H HA 0.122 4.671 4.556 -0.012 0.000 0.257 76 H C 0.439 175.654 175.328 -0.188 0.000 1.201 76 H CA -0.047 55.948 56.048 -0.089 0.000 1.102 76 H CB 0.863 30.596 29.762 -0.048 0.000 1.656 76 H HN 0.060 nan 8.280 nan 0.000 0.662 77 K N -0.177 120.080 120.400 -0.237 0.000 3.446 77 K HA -0.116 4.197 4.320 -0.011 0.000 0.312 77 K C -0.241 176.179 176.600 -0.299 0.000 1.329 77 K CA 0.588 56.444 56.287 -0.718 0.000 0.935 77 K CB -1.650 30.478 32.500 -0.619 0.000 1.281 77 K HN -0.070 nan 8.250 nan 0.000 0.457 78 V N 1.388 121.319 119.914 0.029 0.000 2.432 78 V HA 0.158 4.271 4.120 -0.011 0.000 0.275 78 V C 1.074 177.262 176.094 0.156 0.000 1.043 78 V CA -0.199 62.156 62.300 0.091 0.000 0.925 78 V CB 1.152 33.014 31.823 0.065 0.000 0.985 78 V HN 0.444 nan 8.190 nan 0.000 0.466 79 c N 2.075 120.700 118.600 0.043 0.000 2.751 79 c HA 0.421 4.984 4.570 -0.011 0.000 0.248 79 c C 0.331 174.451 174.090 0.049 0.000 1.710 79 c CA -1.449 54.803 56.329 -0.128 0.000 1.676 79 c CB -1.731 40.196 42.510 -0.971 0.000 3.106 79 c HN 0.741 nan 8.230 nan 0.000 0.502 80 N N 1.975 120.714 118.700 0.066 0.000 2.412 80 N HA 0.275 5.008 4.740 -0.011 0.000 0.258 80 N C -0.623 174.888 175.510 0.002 0.000 1.236 80 N CA 0.333 53.408 53.050 0.042 0.000 0.882 80 N CB 0.773 39.264 38.487 0.006 0.000 1.066 80 N HN 0.586 nan 8.380 nan 0.000 0.465 81 L N 2.896 124.018 121.223 -0.169 0.000 2.317 81 L HA 0.525 4.858 4.340 -0.011 0.000 0.281 81 L C -1.096 175.593 176.870 -0.301 0.000 1.024 81 L CA -0.807 53.792 54.840 -0.402 0.000 0.810 81 L CB 1.276 42.672 42.059 -1.105 0.000 1.240 81 L HN 0.395 nan 8.230 nan 0.000 0.427 82 L N 6.066 127.159 121.223 -0.216 0.000 2.343 82 L HA 0.577 4.910 4.340 -0.011 0.000 0.278 82 L C -1.559 175.225 176.870 -0.145 0.000 0.996 82 L CA -0.212 54.535 54.840 -0.155 0.000 0.831 82 L CB 1.334 43.342 42.059 -0.085 0.000 1.232 82 L HN 0.553 nan 8.230 nan 0.000 0.413 83 L N 5.648 126.777 121.223 -0.158 0.000 2.272 83 L HA 0.507 4.840 4.340 -0.011 0.000 0.289 83 L C 0.211 177.039 176.870 -0.070 0.000 1.032 83 L CA -0.596 54.180 54.840 -0.108 0.000 0.810 83 L CB 1.043 43.012 42.059 -0.150 0.000 1.205 83 L HN 0.588 nan 8.230 nan 0.000 0.422 84 K N 0.952 121.328 120.400 -0.040 0.000 2.102 84 K HA 0.191 4.504 4.320 -0.011 0.000 0.244 84 K C -0.138 176.439 176.600 -0.039 0.000 1.021 84 K CA -0.780 55.486 56.287 -0.035 0.000 0.913 84 K CB 0.424 32.911 32.500 -0.022 0.000 1.062 84 K HN 0.777 nan 8.250 nan 0.000 0.485 85 D N 0.320 120.698 120.400 -0.036 0.000 3.025 85 D HA -0.236 4.397 4.640 -0.011 0.000 0.201 85 D C -0.519 175.754 176.300 -0.045 0.000 1.267 85 D CA 0.383 54.360 54.000 -0.037 0.000 0.736 85 D CB -1.123 39.656 40.800 -0.035 0.000 0.883 85 D HN 0.328 nan 8.370 nan 0.000 0.388 86 L N 0.201 121.399 121.223 -0.042 0.000 2.516 86 L HA 0.083 4.416 4.340 -0.011 0.000 0.288 86 L C 1.281 178.128 176.870 -0.038 0.000 1.246 86 L CA 0.739 55.555 54.840 -0.040 0.000 0.844 86 L CB 0.232 42.272 42.059 -0.032 0.000 1.106 86 L HN 0.410 nan 8.230 nan 0.000 0.509 87 K N 2.156 122.533 120.400 -0.038 0.000 2.509 87 K HA 0.316 4.629 4.320 -0.011 0.000 0.266 87 K C -2.047 174.545 176.600 -0.014 0.000 0.987 87 K CA -1.514 54.752 56.287 -0.036 0.000 0.868 87 K CB 1.987 34.447 32.500 -0.067 0.000 1.421 87 K HN 0.081 nan 8.250 nan 0.000 0.444 88 P HA -0.215 nan 4.420 nan 0.000 0.217 88 P C 0.680 177.999 177.300 0.031 0.000 1.150 88 P CA 1.180 64.290 63.100 0.017 0.000 0.832 88 P CB 0.270 31.977 31.700 0.013 0.000 0.787 89 E N -0.257 119.946 120.200 0.005 0.000 2.153 89 E HA -0.193 4.150 4.350 -0.011 0.000 0.194 89 E C 0.945 177.557 176.600 0.019 0.000 0.988 89 E CA 1.135 57.543 56.400 0.012 0.000 0.811 89 E CB -1.300 28.379 29.700 -0.035 0.000 0.746 89 E HN 0.315 nan 8.360 nan 0.000 0.466 90 D N 1.411 121.801 120.400 -0.017 0.000 2.403 90 D HA -0.007 4.627 4.640 -0.011 0.000 0.227 90 D C 0.159 176.606 176.300 0.244 0.000 0.995 90 D CA 0.399 54.414 54.000 0.025 0.000 0.928 90 D CB -0.013 40.801 40.800 0.024 0.000 0.887 90 D HN 0.001 nan 8.370 nan 0.000 0.529 91 S N -0.269 115.562 115.700 0.218 0.000 2.572 91 S HA 0.488 4.951 4.470 -0.011 0.000 0.279 91 S C 0.833 175.671 174.600 0.397 0.000 1.341 91 S CA 0.207 58.571 58.200 0.273 0.000 1.043 91 S CB 1.568 64.869 63.200 0.169 0.000 0.887 91 S HN 0.470 nan 8.310 nan 0.000 0.516 92 G N 1.464 110.494 108.800 0.383 0.000 2.339 92 G HA2 0.221 4.175 3.960 -0.011 0.000 0.275 92 G HA3 0.221 4.175 3.960 -0.011 0.000 0.275 92 G C -1.279 173.776 174.900 0.258 0.000 1.323 92 G CA -0.861 44.406 45.100 0.278 0.000 0.927 92 G HN 0.669 nan 8.290 nan 0.000 0.486 93 T N 0.607 115.187 114.554 0.043 0.000 2.794 93 T HA 0.648 4.991 4.350 -0.011 0.000 0.280 93 T C -1.337 173.394 174.700 0.051 0.000 0.987 93 T CA 0.039 62.213 62.100 0.122 0.000 0.993 93 T CB 1.202 70.103 68.868 0.055 0.000 0.939 93 T HN 0.410 nan 8.240 nan 0.000 0.449 94 Y N 2.141 122.614 120.300 0.289 0.000 2.341 94 Y HA 0.425 4.968 4.550 -0.011 0.000 0.338 94 Y C 0.697 176.931 175.900 0.556 0.000 0.965 94 Y CA -0.992 57.362 58.100 0.424 0.000 1.108 94 Y CB 1.387 40.033 38.460 0.310 0.000 1.180 94 Y HN 0.520 nan 8.280 nan 0.000 0.458 95 N N 2.996 122.079 118.700 0.638 0.000 2.321 95 N HA 0.298 5.031 4.740 -0.011 0.000 0.299 95 N C -1.636 173.965 175.510 0.152 0.000 1.048 95 N CA -0.536 52.734 53.050 0.366 0.000 0.836 95 N CB 2.357 40.917 38.487 0.122 0.000 1.269 95 N HN 0.455 nan 8.380 nan 0.000 0.486 96 F N 2.127 121.795 119.950 -0.471 0.000 2.425 96 F HA 0.509 5.030 4.527 -0.010 0.000 0.331 96 F C 0.059 175.638 175.800 -0.367 0.000 1.085 96 F CA -0.723 56.693 58.000 -0.973 0.000 1.028 96 F CB 1.066 39.212 39.000 -1.422 0.000 1.177 96 F HN 0.413 nan 8.300 nan 0.000 0.487 97 R N 5.683 125.347 120.500 -1.393 0.000 2.584 97 R HA 0.548 4.881 4.340 -0.011 0.000 0.276 97 R C -2.276 173.337 176.300 -1.145 0.000 1.046 97 R CA -0.607 54.957 56.100 -0.894 0.000 0.906 97 R CB 1.457 31.518 30.300 -0.399 0.000 1.215 97 R HN 0.641 nan 8.270 nan 0.000 0.449 98 F N 0.027 119.488 119.950 -0.816 0.000 2.576 98 F HA 0.637 5.159 4.527 -0.009 0.000 0.313 98 F C -1.172 174.471 175.800 -0.262 0.000 1.078 98 F CA -1.074 56.570 58.000 -0.594 0.000 0.921 98 F CB 1.897 40.533 39.000 -0.607 0.000 1.232 98 F HN 0.461 nan 8.300 nan 0.000 0.459 99 E N 3.116 123.194 120.200 -0.204 0.000 2.210 99 E HA 0.474 4.817 4.350 -0.011 0.000 0.266 99 E C -0.088 176.490 176.600 -0.037 0.000 0.883 99 E CA -0.491 55.804 56.400 -0.175 0.000 0.761 99 E CB 2.807 32.422 29.700 -0.143 0.000 1.156 99 E HN 0.786 nan 8.360 nan 0.000 0.412 100 I N 0.464 121.028 120.570 -0.011 0.000 3.339 100 I HA 0.092 4.255 4.170 -0.011 0.000 0.285 100 I C 0.098 176.228 176.117 0.022 0.000 1.201 100 I CA 0.386 61.700 61.300 0.022 0.000 1.434 100 I CB 0.755 38.767 38.000 0.019 0.000 1.152 100 I HN 0.250 nan 8.210 nan 0.000 0.443 101 S N 0.839 116.549 115.700 0.016 0.000 2.188 101 S HA 0.030 4.493 4.470 -0.011 0.000 0.261 101 S C -0.326 174.279 174.600 0.007 0.000 0.745 101 S CA -0.756 57.454 58.200 0.016 0.000 0.907 101 S CB 0.277 63.497 63.200 0.033 0.000 1.276 101 S HN 0.302 nan 8.310 nan 0.000 0.393 102 D N 2.093 122.484 120.400 -0.014 0.000 4.334 102 D HA -0.300 4.334 4.640 -0.011 0.000 0.351 102 D C 1.844 178.121 176.300 -0.038 0.000 0.494 102 D CA 2.813 56.797 54.000 -0.027 0.000 1.077 102 D CB -1.373 39.420 40.800 -0.013 0.000 0.498 102 D HN 0.764 nan 8.370 nan 0.000 0.289 103 S N 0.540 116.231 115.700 -0.014 0.000 2.488 103 S HA -0.148 4.315 4.470 -0.011 0.000 0.246 103 S C 0.703 175.298 174.600 -0.008 0.000 0.992 103 S CA 0.947 59.140 58.200 -0.013 0.000 0.963 103 S CB -0.107 63.103 63.200 0.017 0.000 0.754 103 S HN 0.298 nan 8.310 nan 0.000 0.519 104 N N 2.501 121.210 118.700 0.015 0.000 2.800 104 N HA 0.370 5.103 4.740 -0.011 0.000 0.240 104 N C -0.664 174.810 175.510 -0.060 0.000 1.096 104 N CA -0.339 52.757 53.050 0.076 0.000 0.877 104 N CB 1.379 40.012 38.487 0.242 0.000 1.138 104 N HN 0.644 nan 8.380 nan 0.000 0.509 105 R N -0.127 120.208 120.500 -0.276 0.000 2.774 105 R HA 0.593 4.926 4.340 -0.011 0.000 0.272 105 R C -1.469 174.492 176.300 -0.565 0.000 1.000 105 R CA -1.060 54.801 56.100 -0.399 0.000 0.906 105 R CB 2.393 32.516 30.300 -0.297 0.000 1.227 105 R HN 0.213 nan 8.270 nan 0.000 0.468 106 W N 3.415 124.149 121.300 -0.943 0.000 3.405 106 W HA 0.427 5.082 4.660 -0.009 0.000 0.329 106 W C -2.276 173.909 176.519 -0.557 0.000 1.142 106 W CA -0.996 55.863 57.345 -0.811 0.000 1.235 106 W CB 2.096 31.059 29.460 -0.829 0.000 1.341 106 W HN 0.560 nan 8.180 nan 0.000 0.481 107 L N 5.748 126.409 121.223 -0.937 0.000 2.329 107 L HA 0.445 4.778 4.340 -0.011 0.000 0.279 107 L C -0.584 175.876 176.870 -0.682 0.000 1.014 107 L CA 0.089 54.530 54.840 -0.665 0.000 0.814 107 L CB 1.450 43.126 42.059 -0.638 0.000 1.257 107 L HN 0.387 nan 8.230 nan 0.000 0.424 108 D N 2.756 123.000 120.400 -0.259 0.000 2.316 108 D HA 0.190 4.823 4.640 -0.011 0.000 0.245 108 D C 0.910 177.109 176.300 -0.169 0.000 1.171 108 D CA -0.079 53.891 54.000 -0.051 0.000 0.856 108 D CB 1.287 42.192 40.800 0.175 0.000 1.090 108 D HN 0.428 nan 8.370 nan 0.000 0.476 109 V N 1.018 120.818 119.914 -0.190 0.000 3.461 109 V HA 0.131 4.244 4.120 -0.011 0.000 0.267 109 V C 1.979 178.029 176.094 -0.075 0.000 1.186 109 V CA 1.382 63.564 62.300 -0.197 0.000 1.154 109 V CB -1.029 30.669 31.823 -0.209 0.000 0.802 109 V HN 0.429 nan 8.190 nan 0.000 0.474 110 K N 1.086 121.489 120.400 0.005 0.000 2.078 110 K HA 0.529 4.843 4.320 -0.011 0.000 0.203 110 K C 1.659 178.312 176.600 0.087 0.000 1.043 110 K CA 1.488 57.806 56.287 0.052 0.000 0.960 110 K CB -1.239 31.313 32.500 0.085 0.000 0.761 110 K HN 1.816 nan 8.250 nan 0.000 0.448 111 G N -1.011 107.869 108.800 0.134 0.000 2.804 111 G HA2 -0.118 3.836 3.960 -0.011 0.000 0.230 111 G HA3 -0.118 3.836 3.960 -0.011 0.000 0.230 111 G C -0.002 175.042 174.900 0.242 0.000 1.386 111 G CA -0.004 45.227 45.100 0.218 0.000 0.875 111 G HN 0.900 nan 8.290 nan 0.000 0.557 112 T N 0.779 115.527 114.554 0.324 0.000 2.829 112 T HA 0.662 5.005 4.350 -0.011 0.000 0.280 112 T C 0.120 174.990 174.700 0.283 0.000 0.999 112 T CA 0.061 62.322 62.100 0.268 0.000 0.983 112 T CB 1.698 70.718 68.868 0.254 0.000 0.968 112 T HN 0.739 nan 8.240 nan 0.000 0.446 113 T N 2.889 117.568 114.554 0.208 0.000 2.749 113 T HA 0.473 4.816 4.350 -0.011 0.000 0.287 113 T C -0.125 174.691 174.700 0.194 0.000 0.970 113 T CA -0.418 61.808 62.100 0.210 0.000 0.980 113 T CB 0.670 69.624 68.868 0.144 0.000 0.924 113 T HN 0.305 nan 8.240 nan 0.000 0.456 114 V N 4.401 124.472 119.914 0.263 0.000 2.394 114 V HA 0.434 4.547 4.120 -0.011 0.000 0.282 114 V C 0.351 176.548 176.094 0.170 0.000 1.031 114 V CA -0.581 61.831 62.300 0.186 0.000 0.881 114 V CB 1.664 33.600 31.823 0.188 0.000 0.982 114 V HN 0.917 nan 8.190 nan 0.000 0.451 115 T N 4.481 119.098 114.554 0.105 0.000 2.809 115 T HA 0.363 4.706 4.350 -0.011 0.000 0.296 115 T C -0.231 174.506 174.700 0.062 0.000 1.015 115 T CA -0.313 61.840 62.100 0.088 0.000 0.954 115 T CB 1.302 70.211 68.868 0.069 0.000 0.950 115 T HN 0.319 nan 8.240 nan 0.000 0.450 116 V N 5.128 125.080 119.914 0.064 0.000 2.338 116 V HA 0.192 4.305 4.120 -0.011 0.000 0.255 116 V C 0.955 177.067 176.094 0.030 0.000 1.082 116 V CA -0.471 61.853 62.300 0.039 0.000 0.951 116 V CB -0.019 31.827 31.823 0.037 0.000 1.102 116 V HN 0.918 nan 8.190 nan 0.000 0.489 117 T N 3.139 117.707 114.554 0.022 0.000 2.898 117 T HA 0.105 4.448 4.350 -0.011 0.000 0.301 117 T C 1.076 175.783 174.700 0.012 0.000 1.049 117 T CA 0.234 62.345 62.100 0.018 0.000 1.095 117 T CB 0.458 69.335 68.868 0.015 0.000 0.976 117 T HN 1.020 nan 8.240 nan 0.000 0.539 118 T N -0.305 114.255 114.554 0.011 0.000 2.468 118 T HA 0.166 4.509 4.350 -0.011 0.000 0.471 118 T C -0.002 174.700 174.700 0.004 0.000 0.828 118 T CA 0.876 62.981 62.100 0.008 0.000 3.929 118 T CB -2.088 66.784 68.868 0.006 0.000 0.570 118 T HN 1.014 nan 8.240 nan 0.000 0.201 119 D N 0.000 120.402 120.400 0.003 0.000 6.856 119 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 119 D CA 0.000 nan 54.000 nan 0.000 0.868 119 D CB 0.000 nan 40.800 nan 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683