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 2otu_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSLKL ScAASGFTFR DYYMYWVRQT PEKRLEWVAF DATA SEQUENCE ISNGGGSTYY PDTVKGRFTI SRDNAKNTLY LQMSRLKSED TAMYYcARGR DATA SEQUENCE GYVWFAYWGQ GTTVTVSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 2 V N 4.027 123.888 119.914 -0.089 0.000 2.572 2 V HA 0.203 4.324 4.120 0.000 0.000 0.291 2 V C -0.083 176.003 176.094 -0.014 0.000 1.039 2 V CA 0.474 62.688 62.300 -0.144 0.000 1.055 2 V CB 1.293 32.647 31.823 -0.783 0.000 0.969 2 V HN 0.690 nan 8.190 nan 0.000 0.482 3 Q N 4.845 124.692 119.800 0.078 0.000 2.323 3 Q HA 0.645 4.985 4.340 0.000 0.000 0.271 3 Q C -1.504 174.562 176.000 0.110 0.000 1.048 3 Q CA -0.629 55.224 55.803 0.083 0.000 0.792 3 Q CB 2.786 31.552 28.738 0.047 0.000 1.280 3 Q HN 0.606 nan 8.270 nan 0.000 0.441 4 L N 2.345 123.636 121.223 0.114 0.000 2.381 4 L HA 0.487 4.827 4.340 0.000 0.000 0.274 4 L C -0.839 176.083 176.870 0.087 0.000 0.988 4 L CA -0.778 54.122 54.840 0.100 0.000 0.824 4 L CB 2.051 44.183 42.059 0.122 0.000 1.263 4 L HN 0.449 nan 8.230 nan 0.000 0.410 5 Q N 2.585 122.413 119.800 0.048 0.000 2.337 5 Q HA 0.384 4.725 4.340 0.000 0.000 0.264 5 Q C -1.187 174.852 176.000 0.064 0.000 1.007 5 Q CA -0.450 55.389 55.803 0.060 0.000 0.727 5 Q CB 1.571 30.331 28.738 0.037 0.000 1.256 5 Q HN 0.488 nan 8.270 nan 0.000 0.467 6 E N 0.994 121.260 120.200 0.109 0.000 2.349 6 E HA 0.736 5.087 4.350 0.000 0.000 0.262 6 E C -0.652 176.024 176.600 0.126 0.000 1.088 6 E CA -0.210 56.290 56.400 0.166 0.000 0.899 6 E CB 1.273 31.128 29.700 0.260 0.000 1.044 6 E HN 0.654 nan 8.360 nan 0.000 0.420 7 S N -0.826 114.955 115.700 0.135 0.000 2.587 7 S HA 0.699 5.169 4.470 0.000 0.000 0.269 7 S C 0.468 175.103 174.600 0.058 0.000 1.154 7 S CA -0.443 57.804 58.200 0.078 0.000 0.824 7 S CB 1.481 64.715 63.200 0.058 0.000 1.118 7 S HN 0.995 nan 8.310 nan 0.000 0.462 8 G N -0.335 108.476 108.800 0.018 0.000 2.231 8 G HA2 0.083 4.043 3.960 0.000 0.000 0.206 8 G HA3 0.083 4.043 3.960 0.000 0.000 0.206 8 G C 0.697 175.562 174.900 -0.059 0.000 0.996 8 G CA 0.125 45.212 45.100 -0.022 0.000 0.645 8 G HN 1.611 nan 8.290 nan 0.000 0.498 9 G N -0.129 108.646 108.800 -0.042 0.000 2.636 9 G HA2 0.713 4.673 3.960 0.000 0.000 0.246 9 G HA3 0.713 4.673 3.960 0.000 0.000 0.246 9 G C 0.596 175.473 174.900 -0.038 0.000 1.216 9 G CA 0.966 46.034 45.100 -0.053 0.000 0.854 9 G HN 1.713 nan 8.290 nan 0.000 0.572 10 G N -1.340 107.438 108.800 -0.037 0.000 2.317 10 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 10 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 10 G C -1.231 173.656 174.900 -0.022 0.000 1.287 10 G CA -1.082 44.003 45.100 -0.025 0.000 0.850 10 G HN 0.737 nan 8.290 nan 0.000 0.515 11 L N 0.944 122.157 121.223 -0.016 0.000 2.290 11 L HA 0.656 4.996 4.340 0.000 0.000 0.284 11 L C 0.552 177.410 176.870 -0.020 0.000 1.078 11 L CA -0.859 53.974 54.840 -0.011 0.000 0.815 11 L CB 0.899 42.955 42.059 -0.005 0.000 1.162 11 L HN 0.675 nan 8.230 nan 0.000 0.435 12 V N 0.564 120.467 119.914 -0.019 0.000 3.160 12 V HA 0.562 4.682 4.120 0.000 0.000 0.310 12 V C -0.769 175.318 176.094 -0.012 0.000 1.181 12 V CA -0.988 61.297 62.300 -0.024 0.000 1.047 12 V CB 1.949 33.746 31.823 -0.044 0.000 1.068 12 V HN 0.750 nan 8.190 nan 0.000 0.441 13 Q N 0.790 120.582 119.800 -0.013 0.000 2.215 13 Q HA 0.541 4.881 4.340 0.000 0.000 0.256 13 Q C -2.670 173.329 176.000 -0.001 0.000 0.972 13 Q CA -1.964 53.836 55.803 -0.005 0.000 0.889 13 Q CB 2.031 30.765 28.738 -0.007 0.000 1.281 13 Q HN 0.567 nan 8.270 nan 0.000 0.456 14 P HA 0.007 nan 4.420 nan 0.000 0.268 14 P C 0.310 177.612 177.300 0.004 0.000 1.205 14 P CA 0.908 64.014 63.100 0.011 0.000 0.771 14 P CB 0.543 32.250 31.700 0.012 0.000 0.858 15 G N 1.506 110.310 108.800 0.007 0.000 2.217 15 G HA2 -0.171 3.789 3.960 0.000 0.000 0.246 15 G HA3 -0.171 3.789 3.960 0.000 0.000 0.246 15 G C 0.666 175.561 174.900 -0.008 0.000 0.990 15 G CA -0.057 45.043 45.100 0.000 0.000 0.627 15 G HN 0.872 nan 8.290 nan 0.000 0.522 16 G N -0.324 108.468 108.800 -0.013 0.000 2.510 16 G HA2 0.786 4.746 3.960 0.000 0.000 0.280 16 G HA3 0.786 4.746 3.960 0.000 0.000 0.280 16 G C 0.255 175.129 174.900 -0.042 0.000 1.386 16 G CA 0.931 46.014 45.100 -0.028 0.000 1.047 16 G HN 1.830 nan 8.290 nan 0.000 0.527 17 S N -1.703 113.958 115.700 -0.065 0.000 2.596 17 S HA 0.753 5.223 4.470 0.000 0.000 0.270 17 S C -0.890 173.635 174.600 -0.126 0.000 1.155 17 S CA -0.389 57.751 58.200 -0.100 0.000 0.827 17 S CB 1.611 64.756 63.200 -0.091 0.000 1.130 17 S HN 1.742 nan 8.310 nan 0.000 0.467 18 L N -1.455 119.660 121.223 -0.181 0.000 2.869 18 L HA 0.780 5.121 4.340 0.000 0.000 0.265 18 L C -1.823 174.900 176.870 -0.246 0.000 1.011 18 L CA -1.022 53.705 54.840 -0.188 0.000 0.913 18 L CB 1.892 43.839 42.059 -0.188 0.000 1.490 18 L HN 0.906 nan 8.230 nan 0.000 0.410 19 K N 1.813 122.091 120.400 -0.203 0.000 2.426 19 K HA 0.712 5.032 4.320 0.000 0.000 0.254 19 K C -1.586 174.917 176.600 -0.161 0.000 0.936 19 K CA -0.640 55.525 56.287 -0.202 0.000 0.801 19 K CB 1.778 34.194 32.500 -0.141 0.000 1.139 19 K HN 0.725 nan 8.250 nan 0.000 0.424 20 L N 1.978 123.059 121.223 -0.237 0.000 2.360 20 L HA 0.506 4.846 4.340 0.000 0.000 0.271 20 L C -0.126 176.817 176.870 0.122 0.000 1.057 20 L CA -0.814 53.932 54.840 -0.157 0.000 0.803 20 L CB 1.900 43.681 42.059 -0.462 0.000 1.207 20 L HN 0.623 nan 8.230 nan 0.000 0.445 21 S N -0.080 115.759 115.700 0.232 0.000 2.568 21 S HA 0.520 4.991 4.470 0.000 0.000 0.293 21 S C -1.330 173.420 174.600 0.249 0.000 1.089 21 S CA -0.566 57.779 58.200 0.242 0.000 0.945 21 S CB 2.179 65.484 63.200 0.175 0.000 1.077 21 S HN 0.691 nan 8.310 nan 0.000 0.485 22 c N 2.674 121.310 118.600 0.060 0.000 2.432 22 c HA 0.809 5.379 4.570 0.000 0.000 0.334 22 c C -0.120 173.873 174.090 -0.161 0.000 1.155 22 c CA -0.400 55.914 56.329 -0.025 0.000 1.335 22 c CB -0.731 41.681 42.510 -0.164 0.000 1.964 22 c HN 0.973 nan 8.230 nan 0.000 0.444 23 A N 4.746 127.491 122.820 -0.124 0.000 2.260 23 A HA 0.792 5.112 4.320 0.000 0.000 0.308 23 A C 0.210 177.684 177.584 -0.184 0.000 1.254 23 A CA 0.114 52.035 52.037 -0.193 0.000 0.874 23 A CB 0.498 19.423 19.000 -0.124 0.000 1.153 23 A HN 1.709 nan 8.150 nan 0.000 0.527 24 A N 2.525 125.150 122.820 -0.324 0.000 2.325 24 A HA 0.892 5.212 4.320 0.000 0.000 0.333 24 A C 0.261 177.630 177.584 -0.359 0.000 1.155 24 A CA 0.152 52.035 52.037 -0.257 0.000 0.814 24 A CB 0.847 19.699 19.000 -0.246 0.000 1.206 24 A HN 2.131 nan 8.150 nan 0.000 0.482 25 S N -0.478 115.065 115.700 -0.262 0.000 2.588 25 S HA 0.698 5.168 4.470 0.000 0.000 0.269 25 S C 0.325 174.852 174.600 -0.122 0.000 1.157 25 S CA 0.198 58.246 58.200 -0.254 0.000 0.824 25 S CB 0.932 64.050 63.200 -0.137 0.000 1.126 25 S HN 2.640 nan 8.310 nan 0.000 0.464 26 G N 0.098 108.843 108.800 -0.093 0.000 2.157 26 G HA2 -0.015 3.945 3.960 0.000 0.000 0.248 26 G HA3 -0.015 3.945 3.960 0.000 0.000 0.248 26 G C -0.170 174.819 174.900 0.148 0.000 0.979 26 G CA 0.628 45.747 45.100 0.032 0.000 0.650 26 G HN 2.105 nan 8.290 nan 0.000 0.529 27 F N -2.914 116.988 119.950 -0.080 0.000 2.770 27 F HA 0.653 5.180 4.527 0.000 0.000 0.313 27 F C -0.249 175.573 175.800 0.036 0.000 1.154 27 F CA -0.845 57.118 58.000 -0.061 0.000 0.923 27 F CB 0.438 39.309 39.000 -0.216 0.000 1.301 27 F HN 0.011 nan 8.300 nan 0.000 0.449 28 T N 3.463 118.170 114.554 0.255 0.000 2.848 28 T HA 0.089 4.439 4.350 0.000 0.000 0.283 28 T C 0.719 175.602 174.700 0.305 0.000 0.919 28 T CA 0.057 62.264 62.100 0.178 0.000 1.071 28 T CB -0.407 68.573 68.868 0.187 0.000 0.912 28 T HN 0.576 nan 8.240 nan 0.000 0.570 29 F N 4.467 124.313 119.950 -0.173 0.000 2.087 29 F HA -0.246 4.281 4.527 0.000 0.000 0.299 29 F C 2.438 178.324 175.800 0.143 0.000 1.100 29 F CA 1.647 59.597 58.000 -0.082 0.000 1.226 29 F CB -0.055 38.785 39.000 -0.267 0.000 0.983 29 F HN 0.530 nan 8.300 nan 0.000 0.479 30 R N -0.364 120.186 120.500 0.084 0.000 2.293 30 R HA -0.109 4.231 4.340 0.000 0.000 0.219 30 R C 0.902 177.167 176.300 -0.058 0.000 1.091 30 R CA 1.596 57.676 56.100 -0.034 0.000 1.004 30 R CB -0.812 29.509 30.300 0.034 0.000 0.865 30 R HN 0.223 nan 8.270 nan 0.000 0.469 31 D N -0.411 119.996 120.400 0.012 0.000 2.340 31 D HA 0.049 4.690 4.640 0.000 0.000 0.220 31 D C -0.591 175.485 176.300 -0.373 0.000 1.039 31 D CA 0.623 54.534 54.000 -0.148 0.000 0.866 31 D CB 0.137 40.846 40.800 -0.151 0.000 0.913 31 D HN 0.196 nan 8.370 nan 0.000 0.523 32 Y N -0.523 119.676 120.300 -0.168 0.000 2.485 32 Y HA 0.279 4.829 4.550 0.001 0.000 0.345 32 Y C 0.030 175.795 175.900 -0.225 0.000 0.998 32 Y CA -1.273 56.699 58.100 -0.214 0.000 1.059 32 Y CB 0.886 39.273 38.460 -0.123 0.000 1.234 32 Y HN -0.209 nan 8.280 nan 0.000 0.461 33 Y N 2.446 122.689 120.300 -0.096 0.000 2.379 33 Y HA 0.285 4.835 4.550 0.001 0.000 0.337 33 Y C 0.219 175.867 175.900 -0.420 0.000 1.238 33 Y CA -0.878 57.006 58.100 -0.359 0.000 1.405 33 Y CB 0.390 38.712 38.460 -0.231 0.000 1.310 33 Y HN 0.346 nan 8.280 nan 0.000 0.569 34 M N 2.315 121.586 119.600 -0.547 0.000 2.644 34 M HA 0.442 4.922 4.480 0.000 0.000 0.304 34 M C -1.382 174.551 176.300 -0.612 0.000 1.215 34 M CA -1.205 53.858 55.300 -0.394 0.000 0.871 34 M CB 2.139 34.599 32.600 -0.234 0.000 1.740 34 M HN 0.626 nan 8.290 nan 0.000 0.464 35 Y N -1.379 118.944 120.300 0.038 0.000 2.615 35 Y HA 0.587 5.138 4.550 0.000 0.000 0.341 35 Y C -1.345 174.548 175.900 -0.012 0.000 1.089 35 Y CA -0.777 57.460 58.100 0.229 0.000 1.049 35 Y CB 1.818 40.620 38.460 0.569 0.000 1.296 35 Y HN 0.645 nan 8.280 nan 0.000 0.470 36 W N 0.778 122.349 121.300 0.452 0.000 2.785 36 W HA 0.787 5.448 4.660 0.001 0.000 0.333 36 W C -1.543 175.118 176.519 0.237 0.000 1.062 36 W CA -0.692 56.833 57.345 0.300 0.000 1.233 36 W CB 2.044 31.684 29.460 0.299 0.000 1.413 36 W HN 0.182 nan 8.180 nan 0.000 0.489 37 V N 3.465 123.603 119.914 0.374 0.000 2.925 37 V HA 0.638 4.759 4.120 0.000 0.000 0.311 37 V C -0.436 175.823 176.094 0.275 0.000 1.104 37 V CA -1.354 61.055 62.300 0.183 0.000 0.954 37 V CB 2.122 33.809 31.823 -0.226 0.000 1.022 37 V HN 0.589 nan 8.190 nan 0.000 0.427 38 R N 2.458 123.030 120.500 0.120 0.000 2.854 38 R HA 0.811 5.151 4.340 0.000 0.000 0.271 38 R C -1.133 175.200 176.300 0.055 0.000 0.994 38 R CA -0.914 55.132 56.100 -0.090 0.000 0.945 38 R CB 2.409 32.315 30.300 -0.656 0.000 1.194 38 R HN 0.670 nan 8.270 nan 0.000 0.476 39 Q N 1.887 121.723 119.800 0.061 0.000 2.310 39 Q HA 0.244 4.584 4.340 0.000 0.000 0.270 39 Q C -0.870 175.150 176.000 0.033 0.000 1.025 39 Q CA -0.680 55.185 55.803 0.104 0.000 0.772 39 Q CB 2.052 30.925 28.738 0.225 0.000 1.253 39 Q HN 0.838 nan 8.270 nan 0.000 0.450 40 T N 0.836 115.406 114.554 0.027 0.000 2.788 40 T HA 0.289 4.639 4.350 0.000 0.000 0.287 40 T C -1.874 172.847 174.700 0.036 0.000 1.007 40 T CA -1.264 60.852 62.100 0.026 0.000 1.005 40 T CB 0.633 69.518 68.868 0.028 0.000 1.012 40 T HN 0.447 nan 8.240 nan 0.000 0.530 41 P HA -0.006 nan 4.420 nan 0.000 0.222 41 P C 0.772 178.090 177.300 0.030 0.000 1.147 41 P CA 0.807 63.928 63.100 0.035 0.000 0.790 41 P CB -0.024 31.697 31.700 0.034 0.000 0.780 42 E N -0.649 119.568 120.200 0.028 0.000 2.494 42 E HA 0.012 4.362 4.350 0.000 0.000 0.193 42 E C 0.428 177.041 176.600 0.022 0.000 1.074 42 E CA 0.166 56.580 56.400 0.023 0.000 0.867 42 E CB -0.537 29.175 29.700 0.021 0.000 0.924 42 E HN 0.138 nan 8.360 nan 0.000 0.502 43 K N -0.638 119.778 120.400 0.027 0.000 3.446 43 K HA -0.230 4.090 4.320 0.000 0.000 0.312 43 K C -0.256 176.359 176.600 0.024 0.000 1.329 43 K CA 0.515 56.817 56.287 0.025 0.000 0.935 43 K CB -1.165 31.343 32.500 0.013 0.000 1.281 43 K HN 0.109 nan 8.250 nan 0.000 0.457 44 R N 0.942 121.460 120.500 0.030 0.000 2.410 44 R HA 0.409 4.749 4.340 0.000 0.000 0.288 44 R C 0.176 176.507 176.300 0.051 0.000 1.051 44 R CA -0.510 55.611 56.100 0.034 0.000 1.021 44 R CB 0.660 30.980 30.300 0.033 0.000 1.032 44 R HN 0.047 nan 8.270 nan 0.000 0.481 45 L N 2.628 123.889 121.223 0.063 0.000 2.334 45 L HA 0.356 4.696 4.340 0.000 0.000 0.277 45 L C -0.034 176.907 176.870 0.119 0.000 1.075 45 L CA -0.206 54.694 54.840 0.100 0.000 0.804 45 L CB 1.189 43.318 42.059 0.117 0.000 1.174 45 L HN 0.554 nan 8.230 nan 0.000 0.438 46 E N 1.949 122.230 120.200 0.135 0.000 2.278 46 E HA 0.114 4.465 4.350 0.000 0.000 0.272 46 E C -1.655 175.078 176.600 0.222 0.000 0.890 46 E CA -0.745 55.752 56.400 0.162 0.000 0.770 46 E CB 1.984 31.743 29.700 0.098 0.000 1.212 46 E HN 0.429 nan 8.360 nan 0.000 0.415 47 W N 4.374 125.765 121.300 0.152 0.000 2.210 47 W HA 0.192 4.852 4.660 0.001 0.000 0.330 47 W C -0.382 176.316 176.519 0.298 0.000 1.334 47 W CA 0.098 57.585 57.345 0.237 0.000 1.227 47 W CB 0.718 30.408 29.460 0.384 0.000 1.178 47 W HN 0.370 nan 8.180 nan 0.000 0.560 48 V N 4.575 124.290 119.914 -0.332 0.000 3.151 48 V HA 0.478 4.598 4.120 0.000 0.000 0.241 48 V C 0.696 176.567 176.094 -0.371 0.000 1.173 48 V CA 0.800 62.954 62.300 -0.243 0.000 1.154 48 V CB -0.563 31.418 31.823 0.263 0.000 0.898 48 V HN 0.771 nan 8.190 nan 0.000 0.473 49 A N -0.229 122.457 122.820 -0.223 0.000 2.608 49 A HA 0.746 5.066 4.320 0.000 0.000 0.292 49 A C -2.009 175.984 177.584 0.681 0.000 1.066 49 A CA -0.346 51.762 52.037 0.118 0.000 0.676 49 A CB 1.729 20.940 19.000 0.352 0.000 1.277 49 A HN 0.208 nan 8.150 nan 0.000 0.413 50 F N 0.953 121.105 119.950 0.337 0.000 2.578 50 F HA 0.854 5.381 4.527 0.000 0.000 0.311 50 F C -1.244 174.488 175.800 -0.114 0.000 1.094 50 F CA -0.857 57.245 58.000 0.170 0.000 0.923 50 F CB 1.482 40.643 39.000 0.267 0.000 1.230 50 F HN 0.691 nan 8.300 nan 0.000 0.450 51 I N 4.786 124.547 120.570 -1.348 0.000 2.607 51 I HA 0.403 4.573 4.170 0.000 0.000 0.290 51 I C -0.615 174.685 176.117 -1.362 0.000 1.129 51 I CA -0.421 60.250 61.300 -1.049 0.000 1.042 51 I CB 2.062 39.821 38.000 -0.402 0.000 1.242 51 I HN 0.835 nan 8.210 nan 0.000 0.421 52 S N 4.665 119.812 115.700 -0.922 0.000 2.617 52 S HA 0.230 4.700 4.470 0.000 0.000 0.259 52 S C 0.932 175.434 174.600 -0.163 0.000 1.301 52 S CA -0.333 57.607 58.200 -0.434 0.000 0.984 52 S CB 0.616 63.754 63.200 -0.104 0.000 0.954 52 S HN 0.747 nan 8.310 nan 0.000 0.572 53 N N 1.530 120.261 118.700 0.052 0.000 2.037 53 N HA -0.079 4.662 4.740 0.000 0.000 0.196 53 N C 1.679 177.143 175.510 -0.077 0.000 1.034 53 N CA 2.011 55.029 53.050 -0.052 0.000 0.861 53 N CB -1.130 37.333 38.487 -0.040 0.000 1.039 53 N HN 0.865 nan 8.380 nan 0.000 0.427 54 G N -2.241 106.537 108.800 -0.037 0.000 3.088 54 G HA2 0.372 4.332 3.960 0.000 0.000 0.217 54 G HA3 0.372 4.332 3.960 0.000 0.000 0.217 54 G C 0.890 175.776 174.900 -0.025 0.000 1.159 54 G CA 0.504 45.591 45.100 -0.023 0.000 0.760 54 G HN 0.599 nan 8.290 nan 0.000 0.550 55 G N -0.844 107.921 108.800 -0.059 0.000 2.194 55 G HA2 -0.173 3.787 3.960 0.000 0.000 0.236 55 G HA3 -0.173 3.787 3.960 0.000 0.000 0.236 55 G C 1.358 176.227 174.900 -0.052 0.000 0.987 55 G CA 0.513 45.578 45.100 -0.059 0.000 0.635 55 G HN 1.007 nan 8.290 nan 0.000 0.520 56 G N -0.231 108.547 108.800 -0.037 0.000 2.470 56 G HA2 0.293 4.254 3.960 0.000 0.000 0.220 56 G HA3 0.293 4.254 3.960 0.000 0.000 0.220 56 G C 0.658 175.529 174.900 -0.049 0.000 1.121 56 G CA 1.621 46.706 45.100 -0.026 0.000 0.766 56 G HN 1.052 nan 8.290 nan 0.000 0.553 57 S N -0.455 115.200 115.700 -0.075 0.000 2.532 57 S HA 0.612 5.082 4.470 0.000 0.000 0.299 57 S C -0.397 174.091 174.600 -0.188 0.000 1.105 57 S CA -0.572 57.551 58.200 -0.129 0.000 1.018 57 S CB 2.051 65.265 63.200 0.023 0.000 1.021 57 S HN 0.457 nan 8.310 nan 0.000 0.483 58 T N 0.697 115.035 114.554 -0.359 0.000 2.916 58 T HA 0.771 5.121 4.350 0.000 0.000 0.298 58 T C -1.563 172.819 174.700 -0.530 0.000 1.031 58 T CA -0.589 61.333 62.100 -0.297 0.000 0.993 58 T CB 0.858 69.629 68.868 -0.160 0.000 1.045 58 T HN 0.403 nan 8.240 nan 0.000 0.454 59 Y N 0.472 120.737 120.300 -0.058 0.000 2.524 59 Y HA 0.716 5.267 4.550 0.000 0.000 0.347 59 Y C -1.047 174.708 175.900 -0.240 0.000 1.005 59 Y CA -1.230 56.898 58.100 0.046 0.000 1.025 59 Y CB 2.142 40.784 38.460 0.302 0.000 1.275 59 Y HN 0.784 nan 8.280 nan 0.000 0.460 60 Y N 1.288 121.821 120.300 0.388 0.000 2.571 60 Y HA 0.572 5.122 4.550 0.001 0.000 0.341 60 Y C -2.555 173.337 175.900 -0.012 0.000 1.076 60 Y CA -2.490 55.597 58.100 -0.021 0.000 1.029 60 Y CB 1.694 40.152 38.460 -0.005 0.000 1.308 60 Y HN 0.320 nan 8.280 nan 0.000 0.461 61 P HA 0.121 nan 4.420 nan 0.000 0.276 61 P C -0.262 177.080 177.300 0.070 0.000 1.252 61 P CA -0.193 62.962 63.100 0.093 0.000 0.802 61 P CB 1.363 33.077 31.700 0.023 0.000 1.035 62 D N 0.195 120.646 120.400 0.085 0.000 2.221 62 D HA -0.125 4.515 4.640 0.000 0.000 0.204 62 D C 1.723 178.007 176.300 -0.027 0.000 0.982 62 D CA 1.881 55.906 54.000 0.040 0.000 0.857 62 D CB -0.614 40.216 40.800 0.050 0.000 0.934 62 D HN 0.534 nan 8.370 nan 0.000 0.475 63 T N -1.015 113.510 114.554 -0.048 0.000 2.881 63 T HA -0.109 4.242 4.350 0.000 0.000 0.270 63 T C 1.970 176.532 174.700 -0.229 0.000 1.068 63 T CA 1.459 63.496 62.100 -0.105 0.000 1.131 63 T CB -0.291 68.526 68.868 -0.085 0.000 0.871 63 T HN 0.202 nan 8.240 nan 0.000 0.479 64 V N -3.098 116.636 119.914 -0.301 0.000 3.502 64 V HA 0.496 4.616 4.120 0.000 0.000 0.288 64 V C 0.446 176.302 176.094 -0.397 0.000 1.461 64 V CA -0.775 61.181 62.300 -0.572 0.000 1.029 64 V CB -0.224 30.983 31.823 -1.027 0.000 0.843 64 V HN 0.178 nan 8.190 nan 0.000 0.438 65 K N 2.304 122.577 120.400 -0.212 0.000 2.484 65 K HA 0.426 4.746 4.320 0.000 0.000 0.280 65 K C 1.283 177.772 176.600 -0.185 0.000 1.013 65 K CA 1.522 57.698 56.287 -0.187 0.000 1.029 65 K CB 0.062 32.563 32.500 0.002 0.000 0.902 65 K HN 1.090 nan 8.250 nan 0.000 0.481 66 G N 3.935 112.599 108.800 -0.228 0.000 2.225 66 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 66 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 66 G C 0.954 175.787 174.900 -0.112 0.000 0.988 66 G CA 0.545 45.564 45.100 -0.135 0.000 0.625 66 G HN 0.635 nan 8.290 nan 0.000 0.527 67 R N -1.514 118.911 120.500 -0.125 0.000 2.276 67 R HA 0.376 4.716 4.340 0.000 0.000 0.195 67 R C 0.152 176.577 176.300 0.208 0.000 0.908 67 R CA 0.139 56.247 56.100 0.014 0.000 1.083 67 R CB 0.404 30.706 30.300 0.002 0.000 1.182 67 R HN 0.238 nan 8.270 nan 0.000 0.608 68 F N 1.071 120.858 119.950 -0.273 0.000 2.425 68 F HA 0.428 4.955 4.527 0.000 0.000 0.331 68 F C 0.194 175.780 175.800 -0.357 0.000 1.085 68 F CA -0.952 56.894 58.000 -0.256 0.000 1.028 68 F CB 1.945 40.843 39.000 -0.170 0.000 1.177 68 F HN -0.290 nan 8.300 nan 0.000 0.487 69 T N 4.196 118.762 114.554 0.020 0.000 2.879 69 T HA 0.464 4.815 4.350 0.000 0.000 0.290 69 T C -0.665 174.173 174.700 0.230 0.000 0.993 69 T CA -0.414 61.754 62.100 0.113 0.000 0.975 69 T CB 1.552 70.444 68.868 0.039 0.000 0.981 69 T HN 0.502 nan 8.240 nan 0.000 0.439 70 I N 3.621 124.448 120.570 0.429 0.000 2.385 70 I HA 0.693 4.863 4.170 0.000 0.000 0.294 70 I C -0.049 176.222 176.117 0.257 0.000 0.988 70 I CA 0.036 61.544 61.300 0.345 0.000 1.265 70 I CB 0.782 39.001 38.000 0.364 0.000 1.388 70 I HN 0.814 nan 8.210 nan 0.000 0.480 71 S N 7.077 122.953 115.700 0.293 0.000 2.671 71 S HA 0.776 5.247 4.470 0.000 0.000 0.277 71 S C -0.976 173.835 174.600 0.351 0.000 1.165 71 S CA -1.022 57.333 58.200 0.257 0.000 0.822 71 S CB 2.195 65.523 63.200 0.213 0.000 1.150 71 S HN 0.889 nan 8.310 nan 0.000 0.479 72 R N -0.143 120.542 120.500 0.308 0.000 2.710 72 R HA 0.683 5.023 4.340 0.000 0.000 0.270 72 R C -2.302 174.195 176.300 0.328 0.000 1.021 72 R CA -0.729 55.572 56.100 0.336 0.000 0.889 72 R CB 1.421 31.880 30.300 0.265 0.000 1.243 72 R HN 0.587 nan 8.270 nan 0.000 0.464 73 D N 0.750 121.343 120.400 0.321 0.000 2.420 73 D HA 0.242 4.882 4.640 0.000 0.000 0.255 73 D C -0.387 176.033 176.300 0.199 0.000 1.185 73 D CA -0.479 53.664 54.000 0.238 0.000 0.904 73 D CB 0.975 41.932 40.800 0.260 0.000 1.102 73 D HN 0.719 nan 8.370 nan 0.000 0.534 74 N N 1.491 120.336 118.700 0.242 0.000 2.223 74 N HA -0.170 4.571 4.740 0.000 0.000 0.185 74 N C 1.666 177.258 175.510 0.136 0.000 1.016 74 N CA 1.087 54.312 53.050 0.290 0.000 0.863 74 N CB 0.341 38.942 38.487 0.191 0.000 0.983 74 N HN 0.419 nan 8.380 nan 0.000 0.429 75 A N 1.268 124.132 122.820 0.073 0.000 1.929 75 A HA -0.070 4.250 4.320 0.000 0.000 0.216 75 A C 1.812 179.381 177.584 -0.024 0.000 1.176 75 A CA 1.179 53.231 52.037 0.024 0.000 0.628 75 A CB -0.010 19.005 19.000 0.025 0.000 0.816 75 A HN 0.166 nan 8.150 nan 0.000 0.444 76 K N -0.491 119.885 120.400 -0.040 0.000 2.404 76 K HA 0.126 4.446 4.320 0.000 0.000 0.194 76 K C -0.368 176.077 176.600 -0.259 0.000 1.023 76 K CA 0.074 56.301 56.287 -0.100 0.000 1.094 76 K CB -0.086 32.392 32.500 -0.037 0.000 0.841 76 K HN 0.555 nan 8.250 nan 0.000 0.523 77 N N 1.765 120.238 118.700 -0.379 0.000 2.714 77 N HA -0.145 4.596 4.740 0.000 0.000 0.252 77 N C -1.161 173.647 175.510 -1.171 0.000 1.014 77 N CA 0.519 53.007 53.050 -0.937 0.000 0.735 77 N CB -0.717 37.381 38.487 -0.649 0.000 0.924 77 N HN 0.126 nan 8.380 nan 0.000 0.540 78 T N 0.747 114.772 114.554 -0.883 0.000 2.876 78 T HA 0.573 4.923 4.350 0.000 0.000 0.289 78 T C -0.419 173.971 174.700 -0.517 0.000 1.014 78 T CA -0.579 61.108 62.100 -0.688 0.000 0.986 78 T CB 2.596 71.135 68.868 -0.549 0.000 1.021 78 T HN 0.175 nan 8.240 nan 0.000 0.458 79 L N 2.927 123.922 121.223 -0.380 0.000 2.334 79 L HA 0.768 5.108 4.340 0.000 0.000 0.273 79 L C -1.788 174.998 176.870 -0.139 0.000 1.013 79 L CA -0.504 54.305 54.840 -0.052 0.000 0.816 79 L CB 0.976 43.092 42.059 0.094 0.000 1.278 79 L HN 0.644 nan 8.230 nan 0.000 0.431 80 Y N 3.885 124.452 120.300 0.445 0.000 2.576 80 Y HA 0.699 5.250 4.550 0.000 0.000 0.346 80 Y C -1.076 174.982 175.900 0.264 0.000 1.018 80 Y CA -0.910 57.399 58.100 0.349 0.000 1.050 80 Y CB 1.953 40.496 38.460 0.138 0.000 1.280 80 Y HN 0.471 nan 8.280 nan 0.000 0.474 81 L N 2.669 123.876 121.223 -0.028 0.000 2.457 81 L HA 0.493 4.833 4.340 0.000 0.000 0.266 81 L C -1.120 175.496 176.870 -0.423 0.000 0.979 81 L CA -0.635 53.919 54.840 -0.476 0.000 0.857 81 L CB 1.473 42.668 42.059 -1.439 0.000 1.213 81 L HN 0.670 nan 8.230 nan 0.000 0.418 82 Q N 4.883 124.520 119.800 -0.272 0.000 2.294 82 Q HA 0.585 4.926 4.340 0.000 0.000 0.257 82 Q C -1.358 174.380 176.000 -0.438 0.000 0.955 82 Q CA 0.389 56.023 55.803 -0.281 0.000 0.936 82 Q CB 1.104 29.750 28.738 -0.153 0.000 1.188 82 Q HN 0.678 nan 8.270 nan 0.000 0.420 83 M N 2.948 122.224 119.600 -0.539 0.000 2.043 83 M HA 0.423 4.903 4.480 0.000 0.000 0.322 83 M C -0.832 175.305 176.300 -0.272 0.000 0.962 83 M CA -0.325 54.545 55.300 -0.716 0.000 0.927 83 M CB 1.814 33.798 32.600 -1.027 0.000 1.466 83 M HN 0.525 nan 8.290 nan 0.000 0.412 84 S N 1.266 116.925 115.700 -0.068 0.000 2.704 84 S HA 0.591 5.061 4.470 0.000 0.000 0.305 84 S C 0.063 174.694 174.600 0.051 0.000 1.107 84 S CA -0.950 57.238 58.200 -0.019 0.000 0.993 84 S CB 1.540 64.725 63.200 -0.026 0.000 1.110 84 S HN 0.776 nan 8.310 nan 0.000 0.534 85 R N 0.503 121.014 120.500 0.017 0.000 3.225 85 R HA -0.166 4.174 4.340 0.000 0.000 0.245 85 R C -0.793 175.539 176.300 0.053 0.000 0.928 85 R CA 0.020 56.134 56.100 0.023 0.000 0.632 85 R CB -1.810 28.498 30.300 0.014 0.000 1.038 85 R HN 0.457 nan 8.270 nan 0.000 0.461 86 L N 0.840 122.093 121.223 0.051 0.000 2.506 86 L HA 0.002 4.342 4.340 0.000 0.000 0.281 86 L C 0.941 177.847 176.870 0.059 0.000 1.228 86 L CA 0.953 55.840 54.840 0.078 0.000 0.850 86 L CB 0.273 42.352 42.059 0.034 0.000 1.110 86 L HN 0.182 nan 8.230 nan 0.000 0.496 87 K N 0.903 121.349 120.400 0.077 0.000 2.328 87 K HA 0.314 4.635 4.320 0.000 0.000 0.246 87 K C 0.661 177.296 176.600 0.059 0.000 0.955 87 K CA -0.732 55.585 56.287 0.049 0.000 0.817 87 K CB 1.980 34.499 32.500 0.031 0.000 1.208 87 K HN 0.437 nan 8.250 nan 0.000 0.432 88 S N 1.235 116.961 115.700 0.043 0.000 2.400 88 S HA -0.159 4.311 4.470 0.000 0.000 0.232 88 S C 1.146 175.782 174.600 0.059 0.000 1.025 88 S CA 1.524 59.752 58.200 0.046 0.000 0.993 88 S CB -0.155 63.065 63.200 0.032 0.000 0.808 88 S HN 0.543 nan 8.310 nan 0.000 0.478 89 E N 1.160 121.392 120.200 0.054 0.000 2.409 89 E HA -0.061 4.289 4.350 0.000 0.000 0.198 89 E C 0.993 177.650 176.600 0.094 0.000 1.024 89 E CA 0.588 57.022 56.400 0.056 0.000 0.861 89 E CB -0.118 29.601 29.700 0.032 0.000 0.788 89 E HN 0.380 nan 8.360 nan 0.000 0.521 90 D N -0.001 120.483 120.400 0.140 0.000 2.349 90 D HA -0.026 4.614 4.640 0.000 0.000 0.224 90 D C -0.065 176.413 176.300 0.297 0.000 1.029 90 D CA 0.443 54.604 54.000 0.269 0.000 0.879 90 D CB -0.030 40.973 40.800 0.338 0.000 0.906 90 D HN 0.020 nan 8.370 nan 0.000 0.528 91 T N 1.492 116.153 114.554 0.179 0.000 2.829 91 T HA 0.419 4.769 4.350 0.000 0.000 0.293 91 T C 0.239 175.030 174.700 0.151 0.000 0.970 91 T CA 0.110 62.306 62.100 0.160 0.000 1.168 91 T CB 0.662 69.587 68.868 0.094 0.000 0.911 91 T HN 0.168 nan 8.240 nan 0.000 0.535 92 A N 3.966 126.903 122.820 0.195 0.000 2.490 92 A HA 0.632 4.952 4.320 0.000 0.000 0.292 92 A C -1.259 176.373 177.584 0.080 0.000 1.047 92 A CA -1.003 51.067 52.037 0.055 0.000 0.632 92 A CB 0.832 19.741 19.000 -0.152 0.000 1.323 92 A HN 0.666 nan 8.150 nan 0.000 0.448 93 M N 1.119 120.701 119.600 -0.030 0.000 2.108 93 M HA 0.655 5.135 4.480 0.000 0.000 0.354 93 M C -1.855 174.321 176.300 -0.206 0.000 1.229 93 M CA -0.067 55.191 55.300 -0.070 0.000 1.081 93 M CB -0.202 32.333 32.600 -0.108 0.000 1.606 93 M HN 0.461 nan 8.290 nan 0.000 0.467 94 Y N 5.042 125.277 120.300 -0.107 0.000 2.328 94 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 94 Y C -1.191 174.754 175.900 0.076 0.000 1.008 94 Y CA -0.047 58.105 58.100 0.087 0.000 1.129 94 Y CB 0.822 39.351 38.460 0.116 0.000 1.185 94 Y HN 0.571 nan 8.280 nan 0.000 0.476 95 Y N 1.431 122.027 120.300 0.493 0.000 2.429 95 Y HA 0.478 5.028 4.550 0.000 0.000 0.342 95 Y C -0.038 175.951 175.900 0.148 0.000 1.004 95 Y CA -1.045 57.268 58.100 0.354 0.000 1.075 95 Y CB 1.520 40.203 38.460 0.371 0.000 1.214 95 Y HN 0.635 nan 8.280 nan 0.000 0.455 96 c N 2.860 121.456 118.600 -0.006 0.000 2.365 96 c HA 0.950 5.520 4.570 0.000 0.000 0.351 96 c C -0.116 173.861 174.090 -0.188 0.000 1.240 96 c CA -0.146 55.873 56.329 -0.518 0.000 2.062 96 c CB -0.939 41.196 42.510 -0.626 0.000 2.387 96 c HN 0.907 nan 8.230 nan 0.000 0.537 97 A N 5.752 128.464 122.820 -0.180 0.000 2.556 97 A HA 0.902 5.222 4.320 0.000 0.000 0.294 97 A C -1.000 176.660 177.584 0.127 0.000 1.091 97 A CA -0.627 51.330 52.037 -0.133 0.000 0.704 97 A CB 1.399 20.103 19.000 -0.494 0.000 1.300 97 A HN 0.968 nan 8.150 nan 0.000 0.406 98 R N 0.379 120.946 120.500 0.111 0.000 2.744 98 R HA 0.625 4.965 4.340 0.000 0.000 0.279 98 R C 0.007 176.415 176.300 0.180 0.000 0.977 98 R CA -0.071 56.105 56.100 0.126 0.000 0.906 98 R CB 2.168 32.323 30.300 -0.241 0.000 1.197 98 R HN 1.075 nan 8.270 nan 0.000 0.463 99 G N 1.124 110.072 108.800 0.246 0.000 2.557 99 G HA2 0.544 4.504 3.960 0.000 0.000 0.302 99 G HA3 0.544 4.504 3.960 0.000 0.000 0.302 99 G C -1.175 173.835 174.900 0.182 0.000 1.311 99 G CA -0.545 44.669 45.100 0.190 0.000 1.030 99 G HN 0.514 nan 8.290 nan 0.000 0.509 100 R N -1.266 119.309 120.500 0.125 0.000 2.522 100 R HA 0.497 4.837 4.340 0.000 0.000 0.273 100 R C 0.543 176.861 176.300 0.029 0.000 1.133 100 R CA 0.596 56.763 56.100 0.112 0.000 0.969 100 R CB 1.072 31.427 30.300 0.092 0.000 1.235 100 R HN 1.625 nan 8.270 nan 0.000 0.433 101 G N 2.772 111.543 108.800 -0.048 0.000 2.574 101 G HA2 -0.400 3.560 3.960 0.000 0.000 0.301 101 G HA3 -0.400 3.560 3.960 0.000 0.000 0.301 101 G C -0.024 174.691 174.900 -0.307 0.000 1.166 101 G CA 0.828 45.815 45.100 -0.188 0.000 0.971 101 G HN 0.637 nan 8.290 nan 0.000 0.542 102 Y N 0.240 120.564 120.300 0.039 0.000 2.481 102 Y HA 0.509 5.059 4.550 0.000 0.000 0.247 102 Y C 1.323 177.283 175.900 0.101 0.000 1.151 102 Y CA 0.044 58.182 58.100 0.064 0.000 1.238 102 Y CB 0.894 39.377 38.460 0.039 0.000 1.179 102 Y HN 0.296 nan 8.280 nan 0.000 0.524 103 V N 0.697 120.709 119.914 0.164 0.000 2.455 103 V HA -0.082 4.038 4.120 0.000 0.000 0.273 103 V C 0.403 176.541 176.094 0.073 0.000 1.045 103 V CA -0.522 61.826 62.300 0.081 0.000 0.976 103 V CB 0.531 32.368 31.823 0.023 0.000 0.993 103 V HN 0.430 nan 8.190 nan 0.000 0.475 104 W N 3.634 124.636 121.300 -0.497 0.000 2.379 104 W HA 0.040 4.701 4.660 0.001 0.000 0.307 104 W C 1.145 177.166 176.519 -0.830 0.000 1.200 104 W CA 0.412 57.202 57.345 -0.925 0.000 1.297 104 W CB -0.437 27.910 29.460 -1.855 0.000 1.140 104 W HN 0.503 nan 8.180 nan 0.000 0.507 105 F N -0.394 119.491 119.950 -0.109 0.000 2.366 105 F HA 0.521 5.048 4.527 0.001 0.000 0.328 105 F C 1.143 176.933 175.800 -0.018 0.000 1.180 105 F CA -0.392 57.463 58.000 -0.240 0.000 1.232 105 F CB -0.167 38.620 39.000 -0.355 0.000 1.513 105 F HN -0.171 nan 8.300 nan 0.000 0.540 106 A N 0.770 123.632 122.820 0.069 0.000 1.943 106 A HA 0.116 4.436 4.320 0.000 0.000 0.213 106 A C -0.121 177.333 177.584 -0.218 0.000 1.181 106 A CA 0.872 52.855 52.037 -0.089 0.000 0.653 106 A CB -0.064 18.798 19.000 -0.230 0.000 0.833 106 A HN 0.494 nan 8.150 nan 0.000 0.451 107 Y N -2.170 118.193 120.300 0.104 0.000 2.376 107 Y HA 0.514 5.064 4.550 0.000 0.000 0.340 107 Y C -0.934 175.037 175.900 0.118 0.000 0.965 107 Y CA -1.005 57.176 58.100 0.135 0.000 1.078 107 Y CB 1.210 39.649 38.460 -0.035 0.000 1.193 107 Y HN 0.288 nan 8.280 nan 0.000 0.452 108 W N 0.932 122.321 121.300 0.148 0.000 2.781 108 W HA 0.716 5.376 4.660 0.000 0.000 0.345 108 W C 0.361 176.967 176.519 0.146 0.000 1.085 108 W CA -1.270 56.134 57.345 0.097 0.000 1.198 108 W CB 1.364 30.793 29.460 -0.052 0.000 1.423 108 W HN 0.684 nan 8.180 nan 0.000 0.532 109 G N 0.532 109.585 108.800 0.422 0.000 2.535 109 G HA2 0.181 4.141 3.960 0.000 0.000 0.282 109 G HA3 0.181 4.141 3.960 0.000 0.000 0.282 109 G C 0.326 175.488 174.900 0.438 0.000 1.350 109 G CA -0.275 45.028 45.100 0.339 0.000 1.039 109 G HN 0.414 nan 8.290 nan 0.000 0.509 110 Q N -0.517 119.468 119.800 0.309 0.000 2.398 110 Q HA 0.206 4.547 4.340 0.000 0.000 0.204 110 Q C 1.247 177.399 176.000 0.253 0.000 0.932 110 Q CA 0.857 56.831 55.803 0.285 0.000 0.916 110 Q CB 0.218 29.055 28.738 0.166 0.000 1.024 110 Q HN 1.147 nan 8.270 nan 0.000 0.504 111 G N 0.571 109.447 108.800 0.127 0.000 2.692 111 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 111 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 111 G C -0.802 174.059 174.900 -0.065 0.000 1.243 111 G CA -0.118 44.834 45.100 -0.245 0.000 0.782 111 G HN 0.106 nan 8.290 nan 0.000 0.625 112 T N 0.591 115.126 114.554 -0.032 0.000 2.921 112 T HA 0.702 5.052 4.350 0.000 0.000 0.297 112 T C 0.217 174.954 174.700 0.062 0.000 1.013 112 T CA 0.398 62.521 62.100 0.039 0.000 0.990 112 T CB 1.228 70.145 68.868 0.080 0.000 1.023 112 T HN 1.013 nan 8.240 nan 0.000 0.447 113 T N 3.842 118.424 114.554 0.048 0.000 2.817 113 T HA 0.518 4.868 4.350 0.000 0.000 0.293 113 T C -0.226 174.517 174.700 0.072 0.000 0.964 113 T CA -0.451 61.696 62.100 0.079 0.000 1.085 113 T CB 0.936 69.833 68.868 0.049 0.000 0.921 113 T HN 0.442 nan 8.240 nan 0.000 0.502 114 V N 4.104 124.097 119.914 0.132 0.000 2.384 114 V HA 0.423 4.543 4.120 0.000 0.000 0.287 114 V C 0.199 176.344 176.094 0.086 0.000 1.020 114 V CA -0.692 61.637 62.300 0.048 0.000 0.850 114 V CB 1.743 33.530 31.823 -0.061 0.000 0.987 114 V HN 0.974 nan 8.190 nan 0.000 0.436 115 T N 4.623 119.202 114.554 0.040 0.000 2.809 115 T HA 0.448 4.798 4.350 0.000 0.000 0.296 115 T C -0.304 174.414 174.700 0.029 0.000 1.015 115 T CA -0.334 61.792 62.100 0.044 0.000 0.954 115 T CB 1.274 70.161 68.868 0.031 0.000 0.950 115 T HN 0.319 nan 8.240 nan 0.000 0.450 116 V N 4.400 124.339 119.914 0.042 0.000 2.364 116 V HA 0.329 4.450 4.120 0.000 0.000 0.272 116 V C 1.087 177.197 176.094 0.027 0.000 1.036 116 V CA -0.836 61.482 62.300 0.031 0.000 0.880 116 V CB 0.804 32.654 31.823 0.046 0.000 0.991 116 V HN 1.096 nan 8.190 nan 0.000 0.460 117 S N 4.307 120.017 115.700 0.017 0.000 2.731 117 S HA 0.325 4.795 4.470 0.000 0.000 0.249 117 S C 0.519 175.128 174.600 0.016 0.000 1.390 117 S CA 0.439 58.648 58.200 0.014 0.000 0.964 117 S CB 0.468 63.673 63.200 0.008 0.000 0.965 117 S HN 1.901 nan 8.310 nan 0.000 0.579 118 S N 0.000 115.708 115.700 0.013 0.000 2.498 118 S HA 0.000 4.470 4.470 0.000 0.000 0.327 118 S CA 0.000 58.208 58.200 0.012 0.000 1.107 118 S CB 0.000 63.208 63.200 0.013 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517