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 1od7_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 0.000 174.533 174.700 -0.278 0.000 1.109 1 T CA 0.000 61.981 62.100 -0.199 0.000 1.349 1 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 2 W N 0.727 121.884 121.300 -0.238 0.000 2.266 2 W HA 0.607 5.267 4.660 0.001 0.000 0.317 2 W C 1.029 177.085 176.519 -0.771 0.000 1.310 2 W CA 1.208 58.191 57.345 -0.602 0.000 1.207 2 W CB 1.219 30.068 29.460 -1.018 0.000 1.199 2 W HN 1.211 nan 8.180 nan 0.000 0.544 3 G N 0.522 109.055 108.800 -0.445 0.000 2.340 3 G HA2 0.417 4.378 3.960 0.001 0.000 0.298 3 G HA3 0.417 4.378 3.960 0.001 0.000 0.298 3 G C -2.308 172.694 174.900 0.170 0.000 1.498 3 G CA -1.007 44.010 45.100 -0.138 0.000 0.847 3 G HN 0.348 nan 8.290 nan 0.000 0.594 4 V N 0.358 120.472 119.914 0.333 0.000 2.623 4 V HA 0.749 4.870 4.120 0.001 0.000 0.304 4 V C -0.142 176.111 176.094 0.264 0.000 1.054 4 V CA -0.775 61.755 62.300 0.385 0.000 0.882 4 V CB 1.847 33.988 31.823 0.530 0.000 1.002 4 V HN 0.858 nan 8.190 nan 0.000 0.424 5 S N 3.065 118.880 115.700 0.192 0.000 2.519 5 S HA 0.865 5.335 4.470 0.001 0.000 0.309 5 S C -0.346 174.337 174.600 0.138 0.000 1.100 5 S CA -0.587 57.700 58.200 0.144 0.000 1.059 5 S CB 1.731 64.984 63.200 0.089 0.000 1.008 5 S HN 1.056 nan 8.310 nan 0.000 0.478 6 S N 2.486 118.277 115.700 0.153 0.000 2.550 6 S HA 0.670 5.140 4.470 0.001 0.000 0.270 6 S C -3.338 171.344 174.600 0.137 0.000 1.145 6 S CA -1.479 56.817 58.200 0.161 0.000 0.852 6 S CB 1.029 64.385 63.200 0.261 0.000 1.119 6 S HN 0.436 nan 8.310 nan 0.000 0.465 7 P HA 0.055 nan 4.420 nan 0.000 0.264 7 P C 0.133 177.493 177.300 0.101 0.000 1.179 7 P CA -0.027 63.124 63.100 0.085 0.000 0.763 7 P CB 0.656 32.392 31.700 0.060 0.000 0.806 8 K N 2.042 122.494 120.400 0.086 0.000 2.288 8 K HA -0.025 4.295 4.320 0.001 0.000 0.201 8 K C 0.362 177.017 176.600 0.091 0.000 1.048 8 K CA 0.765 57.107 56.287 0.092 0.000 0.956 8 K CB 0.177 32.722 32.500 0.075 0.000 0.746 8 K HN 0.445 nan 8.250 nan 0.000 0.461 9 N N -0.484 118.261 118.700 0.075 0.000 2.484 9 N HA 0.260 5.000 4.740 0.001 0.000 0.269 9 N C -1.905 173.632 175.510 0.045 0.000 1.237 9 N CA -0.554 52.536 53.050 0.066 0.000 0.838 9 N CB 2.686 41.207 38.487 0.056 0.000 1.593 9 N HN -0.232 nan 8.380 nan 0.000 0.485 10 V N 1.491 121.426 119.914 0.035 0.000 2.817 10 V HA 0.284 4.404 4.120 0.001 0.000 0.303 10 V C -0.719 175.376 176.094 0.002 0.000 1.151 10 V CA -0.870 61.433 62.300 0.005 0.000 0.929 10 V CB 2.220 34.026 31.823 -0.029 0.000 1.030 10 V HN 0.502 nan 8.190 nan 0.000 0.427 11 Q N 1.634 121.433 119.800 -0.002 0.000 2.199 11 Q HA 0.833 5.173 4.340 0.001 0.000 0.232 11 Q C 0.241 176.232 176.000 -0.015 0.000 0.969 11 Q CA -0.339 55.465 55.803 0.001 0.000 0.925 11 Q CB 2.107 30.848 28.738 0.005 0.000 1.198 11 Q HN 1.078 nan 8.270 nan 0.000 0.494 12 G N 0.353 109.147 108.800 -0.009 0.000 2.761 12 G HA2 0.357 4.318 3.960 0.001 0.000 0.296 12 G HA3 0.357 4.318 3.960 0.001 0.000 0.296 12 G C -1.677 173.218 174.900 -0.008 0.000 1.416 12 G CA -0.670 44.419 45.100 -0.019 0.000 1.105 12 G HN 0.435 nan 8.290 nan 0.000 0.565 13 L N 2.254 123.471 121.223 -0.010 0.000 2.313 13 L HA 0.486 4.827 4.340 0.001 0.000 0.282 13 L C 1.195 178.062 176.870 -0.005 0.000 1.092 13 L CA -0.488 54.349 54.840 -0.005 0.000 0.831 13 L CB 1.222 43.277 42.059 -0.006 0.000 1.159 13 L HN 0.589 nan 8.230 nan 0.000 0.442 14 S N 3.380 119.080 115.700 0.000 0.000 2.558 14 S HA 0.252 4.722 4.470 0.001 0.000 0.293 14 S C 1.144 175.742 174.600 -0.004 0.000 1.292 14 S CA 0.820 59.020 58.200 -0.000 0.000 1.063 14 S CB 0.372 63.574 63.200 0.004 0.000 0.831 14 S HN 1.101 nan 8.310 nan 0.000 0.499 15 G N 3.071 111.867 108.800 -0.007 0.000 2.336 15 G HA2 -0.279 3.681 3.960 0.001 0.000 0.233 15 G HA3 -0.279 3.681 3.960 0.001 0.000 0.233 15 G C 0.698 175.592 174.900 -0.011 0.000 1.053 15 G CA 0.601 45.696 45.100 -0.008 0.000 0.625 15 G HN 1.030 nan 8.290 nan 0.000 0.511 16 S N -0.610 115.083 115.700 -0.012 0.000 2.337 16 S HA 0.708 5.179 4.470 0.001 0.000 0.258 16 S C 0.743 175.329 174.600 -0.023 0.000 1.178 16 S CA 0.830 59.020 58.200 -0.016 0.000 1.023 16 S CB 0.497 63.688 63.200 -0.016 0.000 1.136 16 S HN 1.801 nan 8.310 nan 0.000 0.458 17 C N 0.914 120.196 119.300 -0.030 0.000 3.090 17 C HA 0.925 5.386 4.460 0.001 0.000 0.305 17 C C -1.140 173.817 174.990 -0.055 0.000 1.292 17 C CA -1.197 57.795 59.018 -0.044 0.000 1.482 17 C CB 0.030 27.746 27.740 -0.041 0.000 1.897 17 C HN 0.870 nan 8.230 nan 0.000 0.469 18 L N 0.789 121.963 121.223 -0.082 0.000 2.359 18 L HA 0.891 5.232 4.340 0.001 0.000 0.256 18 L C -1.292 175.503 176.870 -0.126 0.000 1.026 18 L CA -0.898 53.886 54.840 -0.094 0.000 0.828 18 L CB 1.642 43.640 42.059 -0.102 0.000 1.406 18 L HN 0.937 nan 8.230 nan 0.000 0.413 19 L N 2.882 124.037 121.223 -0.114 0.000 2.349 19 L HA 0.570 4.910 4.340 0.001 0.000 0.278 19 L C -1.173 175.619 176.870 -0.131 0.000 0.996 19 L CA -0.398 54.365 54.840 -0.127 0.000 0.825 19 L CB 1.679 43.689 42.059 -0.082 0.000 1.243 19 L HN 0.749 nan 8.230 nan 0.000 0.412 20 I N 7.775 128.231 120.570 -0.191 0.000 2.291 20 I HA 0.251 4.422 4.170 0.001 0.000 0.290 20 I C -1.921 174.165 176.117 -0.051 0.000 1.050 20 I CA -1.712 59.500 61.300 -0.146 0.000 1.245 20 I CB 1.432 39.266 38.000 -0.277 0.000 1.405 20 I HN 0.370 nan 8.210 nan 0.000 0.478 21 P HA 0.046 nan 4.420 nan 0.000 0.271 21 P C -0.691 176.658 177.300 0.082 0.000 1.216 21 P CA -0.175 62.939 63.100 0.024 0.000 0.776 21 P CB 1.447 33.154 31.700 0.012 0.000 0.881 22 c N 4.838 123.482 118.600 0.074 0.000 3.113 22 c HA 0.737 5.308 4.570 0.001 0.000 0.376 22 c C -1.003 173.095 174.090 0.015 0.000 1.077 22 c CA -0.489 55.892 56.329 0.086 0.000 1.253 22 c CB -0.074 42.545 42.510 0.182 0.000 1.637 22 c HN 0.656 nan 8.230 nan 0.000 0.535 23 I N 2.321 122.904 120.570 0.022 0.000 3.074 23 I HA 1.003 5.174 4.170 0.001 0.000 0.310 23 I C -0.875 175.284 176.117 0.069 0.000 1.153 23 I CA -0.818 60.457 61.300 -0.041 0.000 0.993 23 I CB 2.113 40.049 38.000 -0.106 0.000 1.237 23 I HN 0.703 nan 8.210 nan 0.000 0.443 24 F N 1.029 120.911 119.950 -0.113 0.000 2.643 24 F HA 0.918 5.445 4.527 0.001 0.000 0.314 24 F C -0.738 174.939 175.800 -0.205 0.000 1.096 24 F CA -0.758 57.172 58.000 -0.116 0.000 0.953 24 F CB 1.533 40.398 39.000 -0.225 0.000 1.345 24 F HN 0.748 nan 8.300 nan 0.000 0.468 25 S N 0.621 116.320 115.700 -0.002 0.000 2.550 25 S HA 0.838 5.309 4.470 0.001 0.000 0.270 25 S C -1.793 172.734 174.600 -0.122 0.000 1.145 25 S CA -0.682 57.381 58.200 -0.227 0.000 0.852 25 S CB 1.817 64.846 63.200 -0.286 0.000 1.119 25 S HN 1.456 nan 8.310 nan 0.000 0.465 26 Y N -2.132 117.914 120.300 -0.423 0.000 2.615 26 Y HA 0.868 5.419 4.550 0.001 0.000 0.341 26 Y C -3.373 172.077 175.900 -0.751 0.000 1.089 26 Y CA -2.822 54.675 58.100 -1.006 0.000 1.049 26 Y CB -0.256 37.503 38.460 -1.167 0.000 1.296 26 Y HN 0.463 nan 8.280 nan 0.000 0.470 27 P HA 0.120 nan 4.420 nan 0.000 0.267 27 P C 0.111 177.293 177.300 -0.197 0.000 1.201 27 P CA 0.769 63.664 63.100 -0.342 0.000 0.775 27 P CB 0.934 32.512 31.700 -0.203 0.000 0.854 28 A N 2.272 124.990 122.820 -0.169 0.000 2.119 28 A HA -0.103 4.217 4.320 0.001 0.000 0.216 28 A C 1.215 178.788 177.584 -0.020 0.000 1.152 28 A CA 1.326 53.293 52.037 -0.117 0.000 0.708 28 A CB -0.914 18.012 19.000 -0.125 0.000 0.805 28 A HN 0.644 nan 8.150 nan 0.000 0.460 29 D N -0.990 119.410 120.400 0.001 0.000 2.339 29 D HA 0.148 4.788 4.640 0.001 0.000 0.217 29 D C 0.127 176.470 176.300 0.071 0.000 1.050 29 D CA -0.051 53.968 54.000 0.033 0.000 0.856 29 D CB -0.319 40.499 40.800 0.030 0.000 0.922 29 D HN 0.101 nan 8.370 nan 0.000 0.518 30 V N 2.745 122.722 119.914 0.104 0.000 2.488 30 V HA 0.250 4.370 4.120 0.001 0.000 0.277 30 V C -1.704 174.464 176.094 0.123 0.000 1.046 30 V CA -1.356 61.026 62.300 0.137 0.000 0.986 30 V CB 0.818 32.747 31.823 0.176 0.000 0.989 30 V HN 0.188 nan 8.190 nan 0.000 0.475 31 P HA 0.370 nan 4.420 nan 0.000 0.279 31 P C -1.124 176.214 177.300 0.064 0.000 1.239 31 P CA -0.202 62.943 63.100 0.075 0.000 0.789 31 P CB 1.632 33.368 31.700 0.060 0.000 0.933 32 V N 2.227 122.180 119.914 0.065 0.000 2.531 32 V HA 0.337 4.458 4.120 0.001 0.000 0.301 32 V C 0.815 176.939 176.094 0.050 0.000 1.034 32 V CA -0.025 62.307 62.300 0.054 0.000 0.865 32 V CB 1.516 33.384 31.823 0.076 0.000 0.995 32 V HN 0.837 nan 8.190 nan 0.000 0.424 33 S N 2.196 117.921 115.700 0.042 0.000 2.917 33 S HA 0.080 4.551 4.470 0.001 0.000 0.269 33 S C 0.762 175.384 174.600 0.036 0.000 1.072 33 S CA -0.155 58.068 58.200 0.038 0.000 0.967 33 S CB 0.044 63.264 63.200 0.033 0.000 0.906 33 S HN 0.580 nan 8.310 nan 0.000 0.463 34 N N 2.228 120.949 118.700 0.035 0.000 2.268 34 N HA 0.541 5.281 4.740 0.001 0.000 0.204 34 N C 0.715 176.249 175.510 0.041 0.000 1.124 34 N CA 0.775 53.846 53.050 0.035 0.000 0.838 34 N CB 0.913 39.419 38.487 0.031 0.000 0.994 34 N HN 0.761 nan 8.380 nan 0.000 0.489 35 G N 0.529 109.356 108.800 0.046 0.000 2.660 35 G HA2 -0.220 3.740 3.960 0.001 0.000 0.215 35 G HA3 -0.220 3.740 3.960 0.001 0.000 0.215 35 G C -0.842 174.092 174.900 0.056 0.000 1.345 35 G CA -0.721 44.412 45.100 0.056 0.000 0.877 35 G HN 0.111 nan 8.290 nan 0.000 0.549 36 I N 0.655 121.269 120.570 0.073 0.000 2.466 36 I HA 0.385 4.555 4.170 0.001 0.000 0.289 36 I C 0.286 176.435 176.117 0.053 0.000 1.026 36 I CA -0.675 60.668 61.300 0.072 0.000 1.078 36 I CB 2.251 40.319 38.000 0.114 0.000 1.249 36 I HN 0.497 nan 8.210 nan 0.000 0.429 37 T N 5.463 120.026 114.554 0.015 0.000 2.794 37 T HA 0.483 4.834 4.350 0.001 0.000 0.296 37 T C 0.146 174.780 174.700 -0.110 0.000 0.949 37 T CA -0.366 61.714 62.100 -0.034 0.000 1.101 37 T CB 0.981 69.812 68.868 -0.061 0.000 0.905 37 T HN 0.649 nan 8.240 nan 0.000 0.516 38 A N 4.467 127.237 122.820 -0.082 0.000 2.292 38 A HA 0.805 5.126 4.320 0.001 0.000 0.319 38 A C -0.392 177.058 177.584 -0.223 0.000 1.206 38 A CA -0.680 51.311 52.037 -0.076 0.000 0.835 38 A CB 0.259 19.393 19.000 0.224 0.000 1.164 38 A HN 0.863 nan 8.150 nan 0.000 0.505 39 I N 0.876 121.160 120.570 -0.475 0.000 2.607 39 I HA 0.343 4.514 4.170 0.001 0.000 0.290 39 I C -1.523 174.317 176.117 -0.461 0.000 1.129 39 I CA -0.183 60.823 61.300 -0.491 0.000 1.042 39 I CB 2.165 39.744 38.000 -0.702 0.000 1.242 39 I HN 0.779 nan 8.210 nan 0.000 0.421 40 W N 4.863 126.018 121.300 -0.241 0.000 2.532 40 W HA 0.572 5.232 4.660 0.001 0.000 0.321 40 W C -0.893 175.488 176.519 -0.230 0.000 1.037 40 W CA -0.333 56.985 57.345 -0.045 0.000 1.220 40 W CB 1.493 31.029 29.460 0.128 0.000 1.361 40 W HN 0.252 nan 8.180 nan 0.000 0.468 41 Y N 2.054 122.562 120.300 0.347 0.000 2.457 41 Y HA 0.403 4.954 4.550 0.001 0.000 0.333 41 Y C -0.678 175.319 175.900 0.162 0.000 1.119 41 Y CA -1.278 56.962 58.100 0.233 0.000 1.143 41 Y CB 1.384 40.021 38.460 0.294 0.000 1.230 41 Y HN 0.281 nan 8.280 nan 0.000 0.469 42 Y N 2.052 122.390 120.300 0.063 0.000 2.331 42 Y HA 0.367 4.917 4.550 0.001 0.000 0.334 42 Y C -0.252 175.629 175.900 -0.031 0.000 0.960 42 Y CA -1.764 56.188 58.100 -0.247 0.000 1.130 42 Y CB 1.119 39.344 38.460 -0.391 0.000 1.164 42 Y HN 0.769 nan 8.280 nan 0.000 0.458 43 D N 4.290 124.276 120.400 -0.690 0.000 2.705 43 D HA -0.323 4.318 4.640 0.001 0.000 0.240 43 D C 0.295 176.489 176.300 -0.178 0.000 1.137 43 D CA 1.198 54.900 54.000 -0.497 0.000 0.677 43 D CB -1.370 39.017 40.800 -0.688 0.000 1.049 43 D HN 0.766 nan 8.370 nan 0.000 0.427 44 Y N 0.511 120.711 120.300 -0.166 0.000 2.102 44 Y HA -0.244 4.307 4.550 0.001 0.000 0.280 44 Y C 2.210 178.013 175.900 -0.162 0.000 1.178 44 Y CA 2.275 60.275 58.100 -0.166 0.000 1.146 44 Y CB -0.111 38.241 38.460 -0.180 0.000 0.968 44 Y HN 0.254 nan 8.280 nan 0.000 0.504 45 S N -0.083 115.600 115.700 -0.028 0.000 2.710 45 S HA 0.256 4.727 4.470 0.001 0.000 0.224 45 S C 0.766 175.301 174.600 -0.108 0.000 0.948 45 S CA 0.222 58.380 58.200 -0.071 0.000 0.949 45 S CB -0.299 62.897 63.200 -0.008 0.000 0.778 45 S HN 0.654 nan 8.310 nan 0.000 0.498 46 G N 1.325 110.040 108.800 -0.142 0.000 3.324 46 G HA2 0.241 4.201 3.960 0.001 0.000 0.188 46 G HA3 0.241 4.201 3.960 0.001 0.000 0.188 46 G C 0.478 175.308 174.900 -0.116 0.000 1.384 46 G CA -0.373 44.657 45.100 -0.116 0.000 0.841 46 G HN 0.194 nan 8.290 nan 0.000 0.758 47 K N 0.124 120.476 120.400 -0.081 0.000 2.097 47 K HA 0.016 4.337 4.320 0.001 0.000 0.206 47 K C 0.921 177.496 176.600 -0.041 0.000 1.049 47 K CA 0.611 56.881 56.287 -0.029 0.000 0.933 47 K CB 0.031 32.561 32.500 0.049 0.000 0.717 47 K HN 0.358 nan 8.250 nan 0.000 0.442 48 R N 2.107 122.564 120.500 -0.072 0.000 2.974 48 R HA -0.193 4.148 4.340 0.001 0.000 0.258 48 R C -1.406 174.961 176.300 0.112 0.000 0.892 48 R CA 0.401 56.459 56.100 -0.070 0.000 0.664 48 R CB -1.444 28.634 30.300 -0.371 0.000 1.478 48 R HN 0.389 nan 8.270 nan 0.000 0.498 49 Q N 0.926 120.885 119.800 0.265 0.000 2.230 49 Q HA 0.420 4.760 4.340 0.001 0.000 0.248 49 Q C 0.005 176.223 176.000 0.363 0.000 0.915 49 Q CA -0.859 55.147 55.803 0.339 0.000 0.900 49 Q CB 2.117 31.137 28.738 0.470 0.000 1.229 49 Q HN 0.186 nan 8.270 nan 0.000 0.439 50 V N 2.968 123.063 119.914 0.302 0.000 2.427 50 V HA -0.017 4.104 4.120 0.001 0.000 0.268 50 V C 0.823 176.992 176.094 0.125 0.000 1.046 50 V CA 0.165 62.570 62.300 0.175 0.000 0.970 50 V CB 0.993 32.918 31.823 0.170 0.000 1.001 50 V HN 0.745 nan 8.190 nan 0.000 0.476 51 V N 5.992 125.873 119.914 -0.055 0.000 2.500 51 V HA 0.183 4.303 4.120 0.001 0.000 0.243 51 V C 0.548 176.652 176.094 0.017 0.000 1.039 51 V CA 1.084 63.238 62.300 -0.244 0.000 1.053 51 V CB 0.132 31.707 31.823 -0.413 0.000 0.695 51 V HN 0.590 nan 8.190 nan 0.000 0.463 52 I N -0.289 120.343 120.570 0.104 0.000 2.722 52 I HA 0.489 4.659 4.170 0.001 0.000 0.295 52 I C -1.298 174.907 176.117 0.148 0.000 1.161 52 I CA -0.355 61.048 61.300 0.172 0.000 1.032 52 I CB 1.944 40.121 38.000 0.294 0.000 1.244 52 I HN 0.188 nan 8.210 nan 0.000 0.421 53 H N 4.259 123.370 119.070 0.069 0.000 3.239 53 H HA 0.174 4.731 4.556 0.001 0.000 0.320 53 H C 0.747 176.107 175.328 0.052 0.000 1.074 53 H CA 0.073 56.138 56.048 0.029 0.000 1.553 53 H CB 1.753 31.519 29.762 0.007 0.000 1.752 53 H HN 0.711 nan 8.280 nan 0.000 0.513 54 S N 2.298 118.094 115.700 0.160 0.000 2.359 54 S HA -0.126 4.344 4.470 0.001 0.000 0.224 54 S C 2.163 176.901 174.600 0.229 0.000 1.035 54 S CA 1.558 59.861 58.200 0.171 0.000 1.018 54 S CB -0.474 62.791 63.200 0.108 0.000 0.876 54 S HN 0.649 nan 8.310 nan 0.000 0.448 55 G N 0.677 109.684 108.800 0.346 0.000 2.422 55 G HA2 -0.025 3.936 3.960 0.001 0.000 0.218 55 G HA3 -0.025 3.936 3.960 0.001 0.000 0.218 55 G C 0.235 175.218 174.900 0.138 0.000 1.146 55 G CA 0.966 46.228 45.100 0.270 0.000 0.769 55 G HN 0.647 nan 8.290 nan 0.000 0.547 56 D N -1.298 119.122 120.400 0.033 0.000 2.381 56 D HA 0.292 4.932 4.640 0.001 0.000 0.245 56 D C -1.663 174.561 176.300 -0.127 0.000 1.297 56 D CA -1.467 52.441 54.000 -0.154 0.000 0.931 56 D CB 1.649 42.271 40.800 -0.296 0.000 1.334 56 D HN -0.075 nan 8.370 nan 0.000 0.535 57 P HA -0.186 nan 4.420 nan 0.000 0.221 57 P C 0.990 178.302 177.300 0.020 0.000 1.145 57 P CA 0.623 63.755 63.100 0.052 0.000 0.795 57 P CB 0.320 32.059 31.700 0.066 0.000 0.775 58 K N -0.330 120.059 120.400 -0.017 0.000 2.360 58 K HA -0.005 4.315 4.320 0.001 0.000 0.201 58 K C 2.016 178.604 176.600 -0.020 0.000 1.046 58 K CA 0.635 56.914 56.287 -0.013 0.000 0.945 58 K CB -0.532 31.953 32.500 -0.024 0.000 0.750 58 K HN 0.336 nan 8.250 nan 0.000 0.464 59 L N 0.990 122.173 121.223 -0.067 0.000 2.492 59 L HA -0.016 4.325 4.340 0.001 0.000 0.223 59 L C 0.512 177.415 176.870 0.055 0.000 1.132 59 L CA -0.060 54.747 54.840 -0.055 0.000 0.850 59 L CB 0.094 42.010 42.059 -0.239 0.000 0.966 59 L HN -0.195 nan 8.230 nan 0.000 0.454 60 V N 0.702 120.669 119.914 0.088 0.000 2.673 60 V HA -0.111 4.010 4.120 0.001 0.000 0.303 60 V C 0.265 176.453 176.094 0.157 0.000 1.046 60 V CA -0.241 62.149 62.300 0.149 0.000 1.126 60 V CB 0.817 32.735 31.823 0.157 0.000 0.934 60 V HN 0.190 nan 8.190 nan 0.000 0.487 61 D N 4.118 124.653 120.400 0.225 0.000 2.449 61 D HA 0.018 4.659 4.640 0.001 0.000 0.236 61 D C 1.487 177.871 176.300 0.140 0.000 1.149 61 D CA -0.277 53.843 54.000 0.201 0.000 0.878 61 D CB 0.820 41.800 40.800 0.301 0.000 1.198 61 D HN 0.604 nan 8.370 nan 0.000 0.446 62 K N 4.232 124.669 120.400 0.062 0.000 2.113 62 K HA -0.284 4.037 4.320 0.001 0.000 0.208 62 K C 1.818 178.392 176.600 -0.045 0.000 1.047 62 K CA 1.363 57.658 56.287 0.014 0.000 0.928 62 K CB -0.429 32.069 32.500 -0.002 0.000 0.716 62 K HN 0.474 nan 8.250 nan 0.000 0.446 63 R N -0.104 120.314 120.500 -0.138 0.000 2.120 63 R HA -0.043 4.297 4.340 0.001 0.000 0.234 63 R C 1.477 177.506 176.300 -0.451 0.000 1.123 63 R CA 1.273 57.160 56.100 -0.355 0.000 0.975 63 R CB -0.124 29.825 30.300 -0.585 0.000 0.866 63 R HN 0.220 nan 8.270 nan 0.000 0.446 64 F N -0.046 119.911 119.950 0.011 0.000 2.746 64 F HA 0.299 4.826 4.527 0.001 0.000 0.297 64 F C 0.619 176.431 175.800 0.021 0.000 1.113 64 F CA -0.235 57.774 58.000 0.015 0.000 1.367 64 F CB 0.084 39.108 39.000 0.040 0.000 1.111 64 F HN -0.276 nan 8.300 nan 0.000 0.590 65 R N 0.497 121.089 120.500 0.152 0.000 2.484 65 R HA 0.269 4.610 4.340 0.001 0.000 0.293 65 R C 1.340 177.683 176.300 0.072 0.000 1.023 65 R CA 1.087 57.250 56.100 0.106 0.000 1.037 65 R CB -0.162 30.180 30.300 0.071 0.000 0.951 65 R HN 0.474 nan 8.270 nan 0.000 0.418 66 G N 3.146 111.988 108.800 0.070 0.000 2.253 66 G HA2 -0.340 3.620 3.960 0.001 0.000 0.251 66 G HA3 -0.340 3.620 3.960 0.001 0.000 0.251 66 G C 0.735 175.662 174.900 0.045 0.000 0.998 66 G CA 0.204 45.332 45.100 0.046 0.000 0.621 66 G HN 0.628 nan 8.290 nan 0.000 0.524 67 R N 0.369 120.911 120.500 0.070 0.000 2.546 67 R HA 0.636 4.976 4.340 0.001 0.000 0.320 67 R C 0.611 176.956 176.300 0.075 0.000 1.021 67 R CA 0.674 56.813 56.100 0.064 0.000 1.088 67 R CB 0.881 31.219 30.300 0.065 0.000 1.278 67 R HN 0.654 nan 8.270 nan 0.000 0.557 68 A N 1.114 123.976 122.820 0.068 0.000 2.515 68 A HA 0.664 4.984 4.320 0.001 0.000 0.296 68 A C -1.337 176.250 177.584 0.004 0.000 1.094 68 A CA -0.545 51.502 52.037 0.016 0.000 0.718 68 A CB 2.137 21.155 19.000 0.031 0.000 1.307 68 A HN 0.148 nan 8.150 nan 0.000 0.408 69 E N 0.213 120.391 120.200 -0.036 0.000 2.422 69 E HA 0.351 4.701 4.350 0.001 0.000 0.289 69 E C -2.201 174.390 176.600 -0.015 0.000 0.985 69 E CA -0.649 55.748 56.400 -0.005 0.000 0.812 69 E CB 1.570 31.267 29.700 -0.005 0.000 1.226 69 E HN 0.574 nan 8.360 nan 0.000 0.419 70 L N 5.700 126.952 121.223 0.048 0.000 2.312 70 L HA 0.230 4.571 4.340 0.001 0.000 0.287 70 L C 0.636 177.543 176.870 0.061 0.000 1.091 70 L CA 0.085 54.979 54.840 0.090 0.000 0.846 70 L CB 0.608 42.775 42.059 0.180 0.000 1.219 70 L HN 0.792 nan 8.230 nan 0.000 0.439 71 M N 2.487 122.104 119.600 0.029 0.000 2.562 71 M HA 0.165 4.646 4.480 0.001 0.000 0.257 71 M C 1.093 177.415 176.300 0.037 0.000 1.099 71 M CA 0.248 55.561 55.300 0.020 0.000 1.099 71 M CB -1.006 31.591 32.600 -0.004 0.000 1.427 71 M HN 0.612 nan 8.290 nan 0.000 0.489 72 G N 1.500 110.338 108.800 0.063 0.000 2.539 72 G HA2 0.218 4.178 3.960 0.001 0.000 0.258 72 G HA3 0.218 4.178 3.960 0.001 0.000 0.258 72 G C -0.384 174.563 174.900 0.079 0.000 1.202 72 G CA -0.375 44.768 45.100 0.072 0.000 0.851 72 G HN 0.381 nan 8.290 nan 0.000 0.556 73 N N 1.451 120.186 118.700 0.058 0.000 2.444 73 N HA 0.158 4.899 4.740 0.001 0.000 0.262 73 N C 1.414 176.962 175.510 0.064 0.000 0.974 73 N CA -0.741 52.316 53.050 0.012 0.000 0.933 73 N CB 1.099 39.513 38.487 -0.122 0.000 1.137 73 N HN 0.175 nan 8.380 nan 0.000 0.498 74 M N 1.508 121.182 119.600 0.124 0.000 2.213 74 M HA -0.098 4.383 4.480 0.001 0.000 0.263 74 M C 0.690 177.089 176.300 0.165 0.000 1.062 74 M CA 1.205 56.654 55.300 0.248 0.000 1.105 74 M CB -0.794 31.948 32.600 0.238 0.000 1.385 74 M HN 0.611 nan 8.290 nan 0.000 0.417 75 D N -1.023 119.401 120.400 0.040 0.000 2.348 75 D HA -0.071 4.569 4.640 0.001 0.000 0.216 75 D C 1.208 177.563 176.300 0.090 0.000 0.970 75 D CA 0.867 54.887 54.000 0.033 0.000 0.889 75 D CB 0.066 40.845 40.800 -0.036 0.000 0.912 75 D HN 0.516 nan 8.370 nan 0.000 0.524 76 H N -0.727 118.295 119.070 -0.079 0.000 2.592 76 H HA 0.229 4.785 4.556 0.001 0.000 0.279 76 H C 0.032 175.178 175.328 -0.302 0.000 1.089 76 H CA -0.231 55.725 56.048 -0.153 0.000 1.150 76 H CB 0.476 30.176 29.762 -0.102 0.000 1.575 76 H HN -0.090 nan 8.280 nan 0.000 0.547 77 K N 0.735 120.935 120.400 -0.332 0.000 3.035 77 K HA -0.146 4.174 4.320 0.001 0.000 0.262 77 K C -0.904 175.247 176.600 -0.749 0.000 1.024 77 K CA 0.188 55.779 56.287 -1.159 0.000 0.748 77 K CB -1.333 30.414 32.500 -1.255 0.000 1.247 77 K HN 0.061 nan 8.250 nan 0.000 0.482 78 V N 0.509 120.320 119.914 -0.171 0.000 2.435 78 V HA 0.175 4.295 4.120 0.001 0.000 0.290 78 V C 1.038 177.196 176.094 0.106 0.000 1.030 78 V CA -0.521 61.763 62.300 -0.027 0.000 0.881 78 V CB 1.426 33.257 31.823 0.014 0.000 0.983 78 V HN 0.490 nan 8.190 nan 0.000 0.445 79 c N 1.510 120.121 118.600 0.019 0.000 2.849 79 c HA 0.379 4.949 4.570 0.001 0.000 0.271 79 c C 0.526 174.650 174.090 0.057 0.000 1.519 79 c CA -1.349 54.899 56.329 -0.135 0.000 1.783 79 c CB -1.732 40.110 42.510 -1.113 0.000 2.869 79 c HN 0.763 nan 8.230 nan 0.000 0.527 80 N N 2.408 121.144 118.700 0.060 0.000 2.301 80 N HA 0.127 4.868 4.740 0.001 0.000 0.267 80 N C -0.592 174.915 175.510 -0.004 0.000 1.304 80 N CA 0.544 53.617 53.050 0.039 0.000 0.851 80 N CB 0.554 39.044 38.487 0.005 0.000 1.070 80 N HN 0.565 nan 8.380 nan 0.000 0.483 81 L N 3.587 124.709 121.223 -0.169 0.000 2.295 81 L HA 0.471 4.812 4.340 0.001 0.000 0.285 81 L C -0.900 175.763 176.870 -0.345 0.000 1.035 81 L CA -0.757 53.812 54.840 -0.451 0.000 0.806 81 L CB 1.139 42.404 42.059 -1.324 0.000 1.214 81 L HN 0.385 nan 8.230 nan 0.000 0.426 82 L N 6.081 127.156 121.223 -0.248 0.000 2.296 82 L HA 0.562 4.903 4.340 0.001 0.000 0.286 82 L C -1.417 175.345 176.870 -0.180 0.000 1.023 82 L CA -0.101 54.633 54.840 -0.177 0.000 0.812 82 L CB 1.216 43.217 42.059 -0.097 0.000 1.223 82 L HN 0.601 nan 8.230 nan 0.000 0.421 83 L N 5.863 126.979 121.223 -0.177 0.000 2.298 83 L HA 0.506 4.846 4.340 0.001 0.000 0.284 83 L C -0.333 176.492 176.870 -0.075 0.000 1.013 83 L CA -0.613 54.147 54.840 -0.133 0.000 0.824 83 L CB 1.335 43.280 42.059 -0.190 0.000 1.221 83 L HN 0.651 nan 8.230 nan 0.000 0.418 84 K N 1.424 121.802 120.400 -0.036 0.000 2.123 84 K HA 0.282 4.603 4.320 0.001 0.000 0.248 84 K C -0.201 176.391 176.600 -0.012 0.000 0.969 84 K CA -0.851 55.422 56.287 -0.024 0.000 0.882 84 K CB 0.940 33.432 32.500 -0.014 0.000 1.080 84 K HN 0.478 nan 8.250 nan 0.000 0.441 85 D N 1.316 121.708 120.400 -0.014 0.000 2.735 85 D HA -0.189 4.451 4.640 0.001 0.000 0.235 85 D C -0.770 175.524 176.300 -0.010 0.000 1.175 85 D CA 0.273 54.266 54.000 -0.011 0.000 0.683 85 D CB -0.886 39.909 40.800 -0.009 0.000 1.008 85 D HN 0.407 nan 8.370 nan 0.000 0.416 86 L N 0.087 121.302 121.223 -0.013 0.000 2.516 86 L HA 0.077 4.417 4.340 0.001 0.000 0.288 86 L C 1.200 178.067 176.870 -0.004 0.000 1.246 86 L CA 0.781 55.616 54.840 -0.008 0.000 0.844 86 L CB 0.304 42.354 42.059 -0.016 0.000 1.106 86 L HN 0.165 nan 8.230 nan 0.000 0.509 87 K N 2.305 122.707 120.400 0.003 0.000 2.464 87 K HA 0.296 4.616 4.320 0.001 0.000 0.253 87 K C -1.991 174.620 176.600 0.019 0.000 0.933 87 K CA -1.619 54.668 56.287 -0.001 0.000 0.801 87 K CB 2.232 34.718 32.500 -0.024 0.000 1.271 87 K HN 0.099 nan 8.250 nan 0.000 0.430 88 P HA -0.223 nan 4.420 nan 0.000 0.216 88 P C 0.161 177.497 177.300 0.060 0.000 1.153 88 P CA 1.401 64.525 63.100 0.040 0.000 0.858 88 P CB 0.241 31.959 31.700 0.031 0.000 0.789 89 E N -0.647 119.577 120.200 0.040 0.000 2.331 89 E HA -0.167 4.184 4.350 0.001 0.000 0.199 89 E C 0.937 177.579 176.600 0.070 0.000 1.008 89 E CA 0.786 57.217 56.400 0.051 0.000 0.843 89 E CB -0.646 29.058 29.700 0.006 0.000 0.761 89 E HN 0.345 nan 8.360 nan 0.000 0.507 90 D N 0.778 121.212 120.400 0.057 0.000 2.363 90 D HA 0.016 4.656 4.640 0.001 0.000 0.226 90 D C -0.122 176.337 176.300 0.265 0.000 1.020 90 D CA 0.348 54.397 54.000 0.081 0.000 0.892 90 D CB 0.106 40.977 40.800 0.120 0.000 0.900 90 D HN -0.065 nan 8.370 nan 0.000 0.531 91 S N 0.206 116.059 115.700 0.256 0.000 2.510 91 S HA 0.522 4.992 4.470 0.001 0.000 0.279 91 S C 0.787 175.654 174.600 0.445 0.000 1.284 91 S CA -0.050 58.333 58.200 0.305 0.000 1.059 91 S CB 1.512 64.824 63.200 0.188 0.000 0.901 91 S HN 0.412 nan 8.310 nan 0.000 0.491 92 G N 2.277 111.378 108.800 0.501 0.000 2.399 92 G HA2 0.348 4.308 3.960 0.001 0.000 0.256 92 G HA3 0.348 4.308 3.960 0.001 0.000 0.256 92 G C -1.366 173.753 174.900 0.365 0.000 1.236 92 G CA -0.750 44.573 45.100 0.372 0.000 0.914 92 G HN 0.568 nan 8.290 nan 0.000 0.482 93 T N 0.620 115.240 114.554 0.110 0.000 2.824 93 T HA 0.641 4.992 4.350 0.001 0.000 0.280 93 T C -1.523 173.277 174.700 0.168 0.000 0.995 93 T CA 0.025 62.244 62.100 0.198 0.000 1.009 93 T CB 1.250 70.169 68.868 0.085 0.000 0.955 93 T HN 0.359 nan 8.240 nan 0.000 0.452 94 Y N 2.184 122.665 120.300 0.302 0.000 2.328 94 Y HA 0.471 5.021 4.550 0.001 0.000 0.336 94 Y C 0.173 176.380 175.900 0.513 0.000 0.960 94 Y CA -1.262 57.098 58.100 0.434 0.000 1.134 94 Y CB 1.171 39.851 38.460 0.366 0.000 1.166 94 Y HN 0.572 nan 8.280 nan 0.000 0.464 95 N N 2.737 121.764 118.700 0.545 0.000 2.342 95 N HA 0.368 5.108 4.740 0.001 0.000 0.293 95 N C -1.428 174.187 175.510 0.174 0.000 1.026 95 N CA -0.626 52.614 53.050 0.317 0.000 0.857 95 N CB 1.428 39.984 38.487 0.115 0.000 1.256 95 N HN 0.397 nan 8.380 nan 0.000 0.484 96 F N 2.021 121.739 119.950 -0.386 0.000 2.379 96 F HA 0.555 5.082 4.527 0.001 0.000 0.332 96 F C 0.227 175.837 175.800 -0.318 0.000 1.096 96 F CA -0.595 56.897 58.000 -0.847 0.000 1.105 96 F CB 0.843 39.060 39.000 -1.306 0.000 1.189 96 F HN 0.309 nan 8.300 nan 0.000 0.515 97 R N 5.890 125.635 120.500 -1.258 0.000 2.584 97 R HA 0.467 4.808 4.340 0.001 0.000 0.276 97 R C -2.098 173.575 176.300 -1.045 0.000 1.046 97 R CA -0.556 55.052 56.100 -0.819 0.000 0.906 97 R CB 1.474 31.566 30.300 -0.347 0.000 1.215 97 R HN 0.672 nan 8.270 nan 0.000 0.449 98 F N 0.174 119.673 119.950 -0.753 0.000 2.603 98 F HA 0.692 5.220 4.527 0.001 0.000 0.317 98 F C -1.025 174.605 175.800 -0.284 0.000 1.066 98 F CA -0.937 56.697 58.000 -0.611 0.000 0.941 98 F CB 1.650 40.214 39.000 -0.727 0.000 1.291 98 F HN 0.435 nan 8.300 nan 0.000 0.472 99 E N 1.505 121.639 120.200 -0.110 0.000 2.393 99 E HA 0.618 4.969 4.350 0.001 0.000 0.273 99 E C -0.446 176.161 176.600 0.013 0.000 0.918 99 E CA -0.682 55.654 56.400 -0.108 0.000 0.773 99 E CB 3.167 32.800 29.700 -0.113 0.000 1.275 99 E HN 0.773 nan 8.360 nan 0.000 0.451 100 I N -0.648 119.928 120.570 0.010 0.000 3.888 100 I HA 0.100 4.271 4.170 0.001 0.000 0.268 100 I C 0.444 176.574 176.117 0.022 0.000 1.118 100 I CA 0.078 61.392 61.300 0.024 0.000 1.352 100 I CB 1.077 39.089 38.000 0.019 0.000 1.742 100 I HN 0.356 nan 8.210 nan 0.000 0.415 101 S N -0.091 115.625 115.700 0.027 0.000 2.632 101 S HA 0.261 4.732 4.470 0.001 0.000 0.289 101 S C 0.164 174.760 174.600 -0.006 0.000 1.115 101 S CA -0.555 57.657 58.200 0.020 0.000 0.889 101 S CB 1.422 64.648 63.200 0.044 0.000 1.116 101 S HN 0.207 nan 8.310 nan 0.000 0.486 102 D N 1.700 122.095 120.400 -0.009 0.000 2.248 102 D HA -0.158 4.483 4.640 0.001 0.000 0.191 102 D C 1.645 177.914 176.300 -0.052 0.000 1.013 102 D CA 2.337 56.321 54.000 -0.027 0.000 0.883 102 D CB -0.214 40.576 40.800 -0.017 0.000 0.915 102 D HN 0.613 nan 8.370 nan 0.000 0.448 103 S N -0.927 114.747 115.700 -0.043 0.000 2.512 103 S HA 0.069 4.539 4.470 0.001 0.000 0.216 103 S C 0.831 175.360 174.600 -0.118 0.000 1.006 103 S CA -0.449 57.704 58.200 -0.078 0.000 0.915 103 S CB 0.337 63.509 63.200 -0.047 0.000 0.824 103 S HN 0.006 nan 8.310 nan 0.000 0.497 104 N N 3.770 122.444 118.700 -0.043 0.000 3.250 104 N HA 0.189 4.930 4.740 0.001 0.000 0.307 104 N C -0.140 175.305 175.510 -0.109 0.000 1.355 104 N CA -0.006 53.052 53.050 0.013 0.000 1.192 104 N CB 0.201 38.857 38.487 0.282 0.000 1.478 104 N HN 0.641 nan 8.380 nan 0.000 0.543 105 R N -0.660 119.640 120.500 -0.333 0.000 2.892 105 R HA 0.546 4.886 4.340 0.001 0.000 0.265 105 R C -1.108 174.880 176.300 -0.519 0.000 1.025 105 R CA -0.718 55.152 56.100 -0.384 0.000 0.982 105 R CB 2.060 32.193 30.300 -0.278 0.000 1.185 105 R HN 0.096 nan 8.270 nan 0.000 0.484 106 W N 2.337 123.104 121.300 -0.888 0.000 3.827 106 W HA 0.332 4.992 4.660 0.001 0.000 0.307 106 W C -2.312 173.837 176.519 -0.617 0.000 1.204 106 W CA -0.925 55.953 57.345 -0.779 0.000 1.250 106 W CB 1.782 30.763 29.460 -0.799 0.000 1.281 106 W HN 0.517 nan 8.180 nan 0.000 0.494 107 L N 6.135 126.978 121.223 -0.633 0.000 2.313 107 L HA 0.403 4.743 4.340 0.001 0.000 0.283 107 L C -0.264 176.360 176.870 -0.410 0.000 1.013 107 L CA 0.103 54.666 54.840 -0.461 0.000 0.816 107 L CB 1.098 42.818 42.059 -0.565 0.000 1.236 107 L HN 0.367 nan 8.230 nan 0.000 0.419 108 D N 3.256 123.626 120.400 -0.051 0.000 2.401 108 D HA -0.026 4.614 4.640 0.001 0.000 0.254 108 D C 0.881 177.153 176.300 -0.046 0.000 1.192 108 D CA 0.380 54.447 54.000 0.112 0.000 0.885 108 D CB 1.417 42.363 40.800 0.243 0.000 1.147 108 D HN 0.428 nan 8.370 nan 0.000 0.478 109 V N 4.287 124.174 119.914 -0.045 0.000 2.871 109 V HA -0.132 3.989 4.120 0.001 0.000 0.256 109 V C 1.792 177.890 176.094 0.007 0.000 1.082 109 V CA 1.606 63.859 62.300 -0.077 0.000 1.105 109 V CB -0.231 31.544 31.823 -0.081 0.000 0.713 109 V HN 0.505 nan 8.190 nan 0.000 0.473 110 K N 0.574 121.019 120.400 0.074 0.000 1.975 110 K HA 0.320 4.640 4.320 0.001 0.000 0.210 110 K C 1.075 177.745 176.600 0.117 0.000 1.041 110 K CA 0.960 57.306 56.287 0.099 0.000 0.942 110 K CB -0.618 31.960 32.500 0.129 0.000 0.729 110 K HN 0.696 nan 8.250 nan 0.000 0.439 111 G N -0.263 108.633 108.800 0.161 0.000 2.814 111 G HA2 -0.191 3.769 3.960 0.001 0.000 0.677 111 G HA3 -0.191 3.769 3.960 0.001 0.000 0.677 111 G C -0.667 174.382 174.900 0.248 0.000 1.429 111 G CA -0.491 44.743 45.100 0.223 0.000 0.868 111 G HN 0.171 nan 8.290 nan 0.000 0.553 112 T N 1.028 115.781 114.554 0.331 0.000 2.824 112 T HA 0.648 4.998 4.350 0.001 0.000 0.282 112 T C 0.139 175.012 174.700 0.289 0.000 0.993 112 T CA -0.011 62.256 62.100 0.279 0.000 0.967 112 T CB 1.628 70.664 68.868 0.281 0.000 0.960 112 T HN 0.783 nan 8.240 nan 0.000 0.441 113 T N 3.177 117.855 114.554 0.206 0.000 2.762 113 T HA 0.370 4.721 4.350 0.001 0.000 0.303 113 T C 0.281 175.085 174.700 0.174 0.000 0.977 113 T CA -0.433 61.792 62.100 0.209 0.000 0.961 113 T CB 0.296 69.253 68.868 0.149 0.000 0.944 113 T HN 0.318 nan 8.240 nan 0.000 0.481 114 V N 4.774 124.827 119.914 0.231 0.000 2.461 114 V HA 0.342 4.462 4.120 0.001 0.000 0.275 114 V C 0.573 176.757 176.094 0.151 0.000 1.047 114 V CA -0.374 62.001 62.300 0.126 0.000 0.955 114 V CB 1.199 33.036 31.823 0.023 0.000 0.988 114 V HN 0.896 nan 8.190 nan 0.000 0.471 115 T N 4.607 119.214 114.554 0.087 0.000 2.786 115 T HA 0.526 4.877 4.350 0.001 0.000 0.283 115 T C -0.435 174.299 174.700 0.056 0.000 0.992 115 T CA -0.423 61.726 62.100 0.083 0.000 0.954 115 T CB 1.537 70.443 68.868 0.064 0.000 0.934 115 T HN 0.311 nan 8.240 nan 0.000 0.440 116 V N 4.508 124.459 119.914 0.062 0.000 2.313 116 V HA 0.471 4.592 4.120 0.001 0.000 0.278 116 V C 0.785 176.900 176.094 0.035 0.000 1.017 116 V CA -0.818 61.506 62.300 0.040 0.000 0.823 116 V CB 0.981 32.830 31.823 0.043 0.000 1.010 116 V HN 1.108 nan 8.190 nan 0.000 0.443 117 T N 1.064 115.632 114.554 0.024 0.000 2.897 117 T HA 0.491 4.841 4.350 0.001 0.000 0.278 117 T C 0.708 175.417 174.700 0.014 0.000 0.981 117 T CA -0.066 62.046 62.100 0.021 0.000 0.973 117 T CB 2.025 70.904 68.868 0.018 0.000 1.092 117 T HN 0.456 nan 8.240 nan 0.000 0.543 118 T N -0.179 114.382 114.554 0.013 0.000 3.138 118 T HA 0.534 4.885 4.350 0.001 0.000 0.245 118 T C 0.558 175.262 174.700 0.007 0.000 0.982 118 T CA 0.739 62.844 62.100 0.009 0.000 1.134 118 T CB -0.496 68.378 68.868 0.009 0.000 1.032 118 T HN 1.126 nan 8.240 nan 0.000 0.442 119 D N 0.000 120.405 120.400 0.008 0.000 6.856 119 D HA 0.000 4.641 4.640 0.001 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