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_F 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 0.000 175.991 176.000 -0.016 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 V N 2.223 122.073 119.914 -0.107 0.000 2.529 2 V HA 0.164 4.285 4.120 0.003 0.000 0.292 2 V C 0.166 176.252 176.094 -0.012 0.000 1.028 2 V CA 0.512 62.726 62.300 -0.142 0.000 1.074 2 V CB 0.459 31.834 31.823 -0.745 0.000 0.958 2 V HN 0.612 nan 8.190 nan 0.000 0.481 3 Q N 4.946 124.800 119.800 0.091 0.000 2.347 3 Q HA 0.687 5.028 4.340 0.003 0.000 0.271 3 Q C -1.430 174.648 176.000 0.130 0.000 1.064 3 Q CA -0.678 55.179 55.803 0.091 0.000 0.800 3 Q CB 2.853 31.622 28.738 0.052 0.000 1.304 3 Q HN 0.602 nan 8.270 nan 0.000 0.438 4 L N 2.256 123.552 121.223 0.121 0.000 2.409 4 L HA 0.475 4.816 4.340 0.003 0.000 0.272 4 L C -0.972 175.953 176.870 0.091 0.000 0.980 4 L CA -0.749 54.156 54.840 0.109 0.000 0.826 4 L CB 2.171 44.309 42.059 0.131 0.000 1.268 4 L HN 0.470 nan 8.230 nan 0.000 0.407 5 Q N 2.524 122.354 119.800 0.051 0.000 2.303 5 Q HA 0.401 4.742 4.340 0.003 0.000 0.267 5 Q C -1.227 174.811 176.000 0.063 0.000 1.011 5 Q CA -0.450 55.390 55.803 0.061 0.000 0.740 5 Q CB 1.647 30.407 28.738 0.037 0.000 1.250 5 Q HN 0.474 nan 8.270 nan 0.000 0.458 6 E N 0.996 121.262 120.200 0.110 0.000 2.318 6 E HA 0.738 5.089 4.350 0.003 0.000 0.265 6 E C -0.688 175.985 176.600 0.121 0.000 1.069 6 E CA -0.282 56.218 56.400 0.166 0.000 0.893 6 E CB 1.368 31.229 29.700 0.269 0.000 1.076 6 E HN 0.639 nan 8.360 nan 0.000 0.414 7 S N -0.768 115.006 115.700 0.124 0.000 2.588 7 S HA 0.713 5.184 4.470 0.003 0.000 0.269 7 S C 0.488 175.116 174.600 0.048 0.000 1.157 7 S CA -0.417 57.824 58.200 0.069 0.000 0.824 7 S CB 1.514 64.744 63.200 0.050 0.000 1.126 7 S HN 0.997 nan 8.310 nan 0.000 0.464 8 G N -0.307 108.500 108.800 0.011 0.000 2.231 8 G HA2 0.075 4.037 3.960 0.003 0.000 0.206 8 G HA3 0.075 4.037 3.960 0.003 0.000 0.206 8 G C 0.703 175.565 174.900 -0.065 0.000 0.996 8 G CA 0.132 45.215 45.100 -0.027 0.000 0.645 8 G HN 1.594 nan 8.290 nan 0.000 0.498 9 G N -0.148 108.622 108.800 -0.050 0.000 2.667 9 G HA2 0.715 4.677 3.960 0.003 0.000 0.250 9 G HA3 0.715 4.677 3.960 0.003 0.000 0.250 9 G C 0.595 175.469 174.900 -0.043 0.000 1.212 9 G CA 0.952 46.014 45.100 -0.062 0.000 0.874 9 G HN 1.728 nan 8.290 nan 0.000 0.561 10 G N -1.543 107.232 108.800 -0.041 0.000 2.327 10 G HA2 0.372 4.333 3.960 0.003 0.000 0.291 10 G HA3 0.372 4.333 3.960 0.003 0.000 0.291 10 G C -1.256 173.630 174.900 -0.023 0.000 1.290 10 G CA -1.080 44.004 45.100 -0.027 0.000 0.857 10 G HN 0.733 nan 8.290 nan 0.000 0.520 11 L N 1.014 122.227 121.223 -0.016 0.000 2.290 11 L HA 0.633 4.975 4.340 0.003 0.000 0.284 11 L C 0.618 177.477 176.870 -0.019 0.000 1.078 11 L CA -0.852 53.982 54.840 -0.011 0.000 0.815 11 L CB 0.877 42.933 42.059 -0.005 0.000 1.162 11 L HN 0.657 nan 8.230 nan 0.000 0.435 12 V N 0.585 120.488 119.914 -0.018 0.000 3.141 12 V HA 0.555 4.676 4.120 0.003 0.000 0.312 12 V C -0.671 175.416 176.094 -0.011 0.000 1.157 12 V CA -0.985 61.302 62.300 -0.023 0.000 1.041 12 V CB 1.931 33.730 31.823 -0.040 0.000 1.071 12 V HN 0.736 nan 8.190 nan 0.000 0.441 13 Q N 0.808 120.601 119.800 -0.012 0.000 2.226 13 Q HA 0.520 4.862 4.340 0.003 0.000 0.256 13 Q C -2.613 173.386 176.000 -0.001 0.000 0.962 13 Q CA -1.929 53.871 55.803 -0.005 0.000 0.887 13 Q CB 2.078 30.812 28.738 -0.007 0.000 1.282 13 Q HN 0.578 nan 8.270 nan 0.000 0.449 14 P HA -0.014 nan 4.420 nan 0.000 0.268 14 P C 0.285 177.587 177.300 0.004 0.000 1.205 14 P CA 0.930 64.035 63.100 0.009 0.000 0.771 14 P CB 0.516 32.222 31.700 0.010 0.000 0.858 15 G N 1.253 110.057 108.800 0.006 0.000 2.234 15 G HA2 -0.188 3.774 3.960 0.003 0.000 0.260 15 G HA3 -0.188 3.774 3.960 0.003 0.000 0.260 15 G C 0.695 175.592 174.900 -0.005 0.000 0.987 15 G CA 0.017 45.117 45.100 0.001 0.000 0.625 15 G HN 0.884 nan 8.290 nan 0.000 0.532 16 G N -0.368 108.426 108.800 -0.009 0.000 2.535 16 G HA2 0.763 4.725 3.960 0.003 0.000 0.282 16 G HA3 0.763 4.725 3.960 0.003 0.000 0.282 16 G C 0.260 175.141 174.900 -0.032 0.000 1.350 16 G CA 0.989 46.076 45.100 -0.022 0.000 1.039 16 G HN 1.836 nan 8.290 nan 0.000 0.509 17 S N -1.618 114.050 115.700 -0.053 0.000 2.596 17 S HA 0.758 5.229 4.470 0.003 0.000 0.270 17 S C -0.863 173.673 174.600 -0.107 0.000 1.155 17 S CA -0.469 57.683 58.200 -0.081 0.000 0.827 17 S CB 1.580 64.739 63.200 -0.069 0.000 1.130 17 S HN 1.689 nan 8.310 nan 0.000 0.467 18 L N -1.799 119.330 121.223 -0.156 0.000 2.940 18 L HA 0.755 5.096 4.340 0.003 0.000 0.270 18 L C -1.789 174.952 176.870 -0.215 0.000 1.030 18 L CA -1.082 53.660 54.840 -0.164 0.000 0.928 18 L CB 1.861 43.819 42.059 -0.169 0.000 1.506 18 L HN 0.890 nan 8.230 nan 0.000 0.405 19 K N 1.568 121.863 120.400 -0.175 0.000 2.376 19 K HA 0.724 5.045 4.320 0.003 0.000 0.257 19 K C -1.529 174.985 176.600 -0.144 0.000 0.939 19 K CA -0.649 55.535 56.287 -0.171 0.000 0.809 19 K CB 1.917 34.358 32.500 -0.098 0.000 1.121 19 K HN 0.693 nan 8.250 nan 0.000 0.425 20 L N 1.967 123.054 121.223 -0.226 0.000 2.360 20 L HA 0.491 4.832 4.340 0.003 0.000 0.271 20 L C -0.110 176.818 176.870 0.096 0.000 1.057 20 L CA -0.775 53.965 54.840 -0.167 0.000 0.803 20 L CB 1.908 43.670 42.059 -0.494 0.000 1.207 20 L HN 0.631 nan 8.230 nan 0.000 0.445 21 S N 0.039 115.854 115.700 0.192 0.000 2.599 21 S HA 0.537 5.009 4.470 0.003 0.000 0.294 21 S C -1.315 173.415 174.600 0.217 0.000 1.094 21 S CA -0.564 57.743 58.200 0.178 0.000 0.931 21 S CB 2.200 65.466 63.200 0.110 0.000 1.093 21 S HN 0.709 nan 8.310 nan 0.000 0.488 22 c N 2.689 121.308 118.600 0.031 0.000 2.522 22 c HA 0.782 5.354 4.570 0.003 0.000 0.344 22 c C -0.111 173.880 174.090 -0.166 0.000 1.104 22 c CA -0.462 55.850 56.329 -0.027 0.000 1.317 22 c CB -0.915 41.506 42.510 -0.149 0.000 1.896 22 c HN 0.979 nan 8.230 nan 0.000 0.443 23 A N 4.724 127.466 122.820 -0.130 0.000 2.309 23 A HA 0.755 5.077 4.320 0.003 0.000 0.290 23 A C 0.384 177.854 177.584 -0.191 0.000 1.206 23 A CA 0.298 52.216 52.037 -0.197 0.000 0.850 23 A CB 0.401 19.325 19.000 -0.126 0.000 1.118 23 A HN 1.822 nan 8.150 nan 0.000 0.523 24 A N 2.647 125.260 122.820 -0.345 0.000 2.312 24 A HA 0.872 5.194 4.320 0.003 0.000 0.328 24 A C 0.265 177.630 177.584 -0.365 0.000 1.158 24 A CA 0.158 52.021 52.037 -0.291 0.000 0.821 24 A CB 0.772 19.539 19.000 -0.388 0.000 1.170 24 A HN 2.146 nan 8.150 nan 0.000 0.490 25 S N -0.443 115.102 115.700 -0.257 0.000 2.567 25 S HA 0.683 5.155 4.470 0.003 0.000 0.270 25 S C 0.318 174.859 174.600 -0.099 0.000 1.152 25 S CA 0.198 58.258 58.200 -0.232 0.000 0.835 25 S CB 0.955 64.080 63.200 -0.125 0.000 1.115 25 S HN 2.643 nan 8.310 nan 0.000 0.459 26 G N 0.179 108.930 108.800 -0.082 0.000 2.175 26 G HA2 -0.071 3.891 3.960 0.003 0.000 0.244 26 G HA3 -0.071 3.891 3.960 0.003 0.000 0.244 26 G C -0.176 174.805 174.900 0.135 0.000 0.982 26 G CA 0.597 45.717 45.100 0.034 0.000 0.641 26 G HN 2.035 nan 8.290 nan 0.000 0.527 27 F N -2.166 117.745 119.950 -0.065 0.000 2.711 27 F HA 0.726 5.254 4.527 0.002 0.000 0.313 27 F C -0.150 175.700 175.800 0.084 0.000 1.141 27 F CA -0.866 57.112 58.000 -0.036 0.000 0.941 27 F CB 0.634 39.506 39.000 -0.214 0.000 1.349 27 F HN -0.028 nan 8.300 nan 0.000 0.464 28 T N 3.227 117.981 114.554 0.333 0.000 2.987 28 T HA 0.093 4.445 4.350 0.003 0.000 0.288 28 T C 0.680 175.595 174.700 0.358 0.000 0.981 28 T CA -0.021 62.215 62.100 0.227 0.000 1.031 28 T CB -0.400 68.593 68.868 0.208 0.000 0.976 28 T HN 0.583 nan 8.240 nan 0.000 0.612 29 F N 4.351 124.214 119.950 -0.144 0.000 2.087 29 F HA -0.251 4.278 4.527 0.003 0.000 0.299 29 F C 2.407 178.302 175.800 0.157 0.000 1.100 29 F CA 1.633 59.593 58.000 -0.067 0.000 1.226 29 F CB -0.066 38.775 39.000 -0.265 0.000 0.983 29 F HN 0.524 nan 8.300 nan 0.000 0.479 30 R N -0.411 120.131 120.500 0.069 0.000 2.341 30 R HA -0.105 4.237 4.340 0.003 0.000 0.213 30 R C 0.845 177.094 176.300 -0.085 0.000 1.082 30 R CA 1.596 57.662 56.100 -0.057 0.000 1.017 30 R CB -0.749 29.559 30.300 0.014 0.000 0.860 30 R HN 0.216 nan 8.270 nan 0.000 0.473 31 D N -0.554 119.819 120.400 -0.047 0.000 2.350 31 D HA 0.070 4.711 4.640 0.003 0.000 0.213 31 D C -0.586 175.411 176.300 -0.505 0.000 1.031 31 D CA 0.578 54.411 54.000 -0.278 0.000 0.861 31 D CB 0.196 40.756 40.800 -0.400 0.000 0.926 31 D HN 0.199 nan 8.370 nan 0.000 0.520 32 Y N -0.588 119.647 120.300 -0.107 0.000 2.524 32 Y HA 0.329 4.881 4.550 0.003 0.000 0.344 32 Y C -0.017 175.812 175.900 -0.119 0.000 1.012 32 Y CA -1.356 56.664 58.100 -0.134 0.000 1.068 32 Y CB 0.757 39.182 38.460 -0.058 0.000 1.249 32 Y HN -0.210 nan 8.280 nan 0.000 0.468 33 Y N 2.375 122.648 120.300 -0.045 0.000 2.411 33 Y HA 0.264 4.817 4.550 0.006 0.000 0.333 33 Y C 0.193 175.871 175.900 -0.369 0.000 1.186 33 Y CA -0.979 56.952 58.100 -0.282 0.000 1.381 33 Y CB 0.362 38.741 38.460 -0.136 0.000 1.273 33 Y HN 0.361 nan 8.280 nan 0.000 0.546 34 M N 3.097 122.401 119.600 -0.494 0.000 2.644 34 M HA 0.448 4.929 4.480 0.003 0.000 0.304 34 M C -1.309 174.645 176.300 -0.577 0.000 1.215 34 M CA -1.136 53.947 55.300 -0.362 0.000 0.871 34 M CB 2.123 34.598 32.600 -0.208 0.000 1.740 34 M HN 0.611 nan 8.290 nan 0.000 0.464 35 Y N -1.359 118.973 120.300 0.054 0.000 2.615 35 Y HA 0.561 5.111 4.550 0.001 0.000 0.341 35 Y C -1.378 174.513 175.900 -0.015 0.000 1.089 35 Y CA -0.808 57.436 58.100 0.240 0.000 1.049 35 Y CB 1.757 40.578 38.460 0.601 0.000 1.296 35 Y HN 0.646 nan 8.280 nan 0.000 0.470 36 W N 0.908 122.484 121.300 0.459 0.000 2.739 36 W HA 0.781 5.443 4.660 0.004 0.000 0.331 36 W C -1.547 175.108 176.519 0.226 0.000 1.049 36 W CA -0.728 56.794 57.345 0.295 0.000 1.234 36 W CB 2.033 31.663 29.460 0.283 0.000 1.404 36 W HN 0.158 nan 8.180 nan 0.000 0.477 37 V N 3.974 124.107 119.914 0.365 0.000 2.760 37 V HA 0.594 4.716 4.120 0.003 0.000 0.309 37 V C -0.313 175.939 176.094 0.264 0.000 1.077 37 V CA -1.301 61.104 62.300 0.175 0.000 0.910 37 V CB 1.912 33.600 31.823 -0.225 0.000 1.008 37 V HN 0.596 nan 8.190 nan 0.000 0.424 38 R N 2.958 123.521 120.500 0.106 0.000 2.832 38 R HA 0.820 5.161 4.340 0.003 0.000 0.271 38 R C -0.987 175.334 176.300 0.035 0.000 0.996 38 R CA -0.919 55.115 56.100 -0.110 0.000 0.977 38 R CB 2.303 32.219 30.300 -0.639 0.000 1.168 38 R HN 0.649 nan 8.270 nan 0.000 0.482 39 Q N 1.724 121.538 119.800 0.023 0.000 2.309 39 Q HA 0.225 4.566 4.340 0.003 0.000 0.270 39 Q C -0.888 175.120 176.000 0.013 0.000 1.023 39 Q CA -0.679 55.172 55.803 0.080 0.000 0.758 39 Q CB 2.063 30.919 28.738 0.195 0.000 1.247 39 Q HN 0.844 nan 8.270 nan 0.000 0.455 40 T N 0.811 115.374 114.554 0.016 0.000 2.813 40 T HA 0.252 4.603 4.350 0.003 0.000 0.297 40 T C -1.869 172.847 174.700 0.027 0.000 1.036 40 T CA -1.234 60.876 62.100 0.016 0.000 1.044 40 T CB 0.586 69.468 68.868 0.023 0.000 0.993 40 T HN 0.425 nan 8.240 nan 0.000 0.535 41 P HA -0.044 nan 4.420 nan 0.000 0.219 41 P C 0.758 178.073 177.300 0.024 0.000 1.146 41 P CA 0.914 64.031 63.100 0.028 0.000 0.808 41 P CB -0.047 31.670 31.700 0.028 0.000 0.779 42 E N -0.687 119.526 120.200 0.023 0.000 2.494 42 E HA -0.004 4.348 4.350 0.003 0.000 0.193 42 E C 0.498 177.108 176.600 0.018 0.000 1.074 42 E CA 0.203 56.614 56.400 0.019 0.000 0.867 42 E CB -0.349 29.362 29.700 0.018 0.000 0.924 42 E HN -0.021 nan 8.360 nan 0.000 0.502 43 K N -0.574 119.840 120.400 0.023 0.000 3.467 43 K HA -0.225 4.097 4.320 0.003 0.000 0.309 43 K C 0.050 176.664 176.600 0.023 0.000 1.350 43 K CA 0.830 57.130 56.287 0.022 0.000 0.934 43 K CB -2.186 30.320 32.500 0.010 0.000 1.312 43 K HN 0.446 nan 8.250 nan 0.000 0.461 44 R N 1.608 122.125 120.500 0.028 0.000 2.298 44 R HA 0.443 4.785 4.340 0.003 0.000 0.310 44 R C -0.073 176.257 176.300 0.050 0.000 1.068 44 R CA -0.500 55.620 56.100 0.033 0.000 0.957 44 R CB 0.521 30.840 30.300 0.032 0.000 1.003 44 R HN 0.079 nan 8.270 nan 0.000 0.454 45 L N 3.040 124.300 121.223 0.062 0.000 2.350 45 L HA 0.372 4.714 4.340 0.003 0.000 0.275 45 L C 0.085 177.023 176.870 0.113 0.000 1.099 45 L CA -0.223 54.676 54.840 0.099 0.000 0.808 45 L CB 1.314 43.440 42.059 0.112 0.000 1.149 45 L HN 0.787 nan 8.230 nan 0.000 0.442 46 E N 2.467 122.745 120.200 0.130 0.000 2.287 46 E HA 0.116 4.467 4.350 0.003 0.000 0.274 46 E C -1.640 175.085 176.600 0.208 0.000 0.896 46 E CA -0.789 55.704 56.400 0.156 0.000 0.788 46 E CB 1.307 31.067 29.700 0.100 0.000 1.244 46 E HN 0.477 nan 8.360 nan 0.000 0.408 47 W N 6.302 127.682 121.300 0.135 0.000 2.251 47 W HA 0.235 4.898 4.660 0.005 0.000 0.327 47 W C 0.191 176.889 176.519 0.298 0.000 1.361 47 W CA 0.149 57.624 57.345 0.216 0.000 1.234 47 W CB 1.058 30.730 29.460 0.353 0.000 1.212 47 W HN 0.347 nan 8.180 nan 0.000 0.557 48 V N 2.623 122.266 119.914 -0.452 0.000 3.562 48 V HA 0.693 4.815 4.120 0.003 0.000 0.270 48 V C 0.344 176.183 176.094 -0.424 0.000 1.418 48 V CA 0.284 62.349 62.300 -0.391 0.000 1.033 48 V CB -0.792 31.124 31.823 0.155 0.000 0.820 48 V HN 1.033 nan 8.190 nan 0.000 0.441 49 A N 0.288 122.889 122.820 -0.364 0.000 2.594 49 A HA 0.776 5.097 4.320 0.003 0.000 0.296 49 A C -1.760 176.262 177.584 0.730 0.000 1.056 49 A CA -0.349 51.771 52.037 0.139 0.000 0.693 49 A CB 1.747 20.981 19.000 0.390 0.000 1.278 49 A HN 0.922 nan 8.150 nan 0.000 0.408 50 F N 1.774 121.978 119.950 0.422 0.000 2.565 50 F HA 0.863 5.390 4.527 0.001 0.000 0.313 50 F C -1.210 174.539 175.800 -0.084 0.000 1.091 50 F CA -0.908 57.244 58.000 0.253 0.000 0.915 50 F CB 1.415 40.628 39.000 0.355 0.000 1.208 50 F HN 0.693 nan 8.300 nan 0.000 0.453 51 I N 4.826 124.569 120.570 -1.379 0.000 2.607 51 I HA 0.414 4.585 4.170 0.003 0.000 0.290 51 I C -0.628 174.576 176.117 -1.521 0.000 1.129 51 I CA -0.480 60.105 61.300 -1.191 0.000 1.042 51 I CB 2.104 39.829 38.000 -0.459 0.000 1.242 51 I HN 0.845 nan 8.210 nan 0.000 0.421 52 S N 3.716 118.720 115.700 -1.160 0.000 2.608 52 S HA 0.096 4.567 4.470 0.003 0.000 0.261 52 S C 1.046 175.497 174.600 -0.248 0.000 1.314 52 S CA 0.271 58.093 58.200 -0.630 0.000 0.992 52 S CB 0.609 63.658 63.200 -0.252 0.000 0.935 52 S HN 0.877 nan 8.310 nan 0.000 0.564 53 N N 0.600 119.324 118.700 0.041 0.000 2.149 53 N HA -0.057 4.684 4.740 0.003 0.000 0.188 53 N C 1.429 176.865 175.510 -0.124 0.000 1.019 53 N CA 1.117 54.122 53.050 -0.075 0.000 0.857 53 N CB -0.652 37.798 38.487 -0.061 0.000 0.997 53 N HN 0.711 nan 8.380 nan 0.000 0.426 54 G N -1.785 106.971 108.800 -0.074 0.000 3.189 54 G HA2 0.384 4.345 3.960 0.003 0.000 0.225 54 G HA3 0.384 4.345 3.960 0.003 0.000 0.225 54 G C 0.920 175.784 174.900 -0.061 0.000 1.159 54 G CA -0.009 45.057 45.100 -0.057 0.000 0.763 54 G HN 0.655 nan 8.290 nan 0.000 0.549 55 G N -0.723 108.013 108.800 -0.106 0.000 2.162 55 G HA2 -0.206 3.756 3.960 0.003 0.000 0.260 55 G HA3 -0.206 3.756 3.960 0.003 0.000 0.260 55 G C 1.351 176.197 174.900 -0.090 0.000 0.976 55 G CA 0.615 45.653 45.100 -0.103 0.000 0.655 55 G HN 1.008 nan 8.290 nan 0.000 0.533 56 G N -0.503 108.250 108.800 -0.079 0.000 2.422 56 G HA2 0.297 4.259 3.960 0.003 0.000 0.218 56 G HA3 0.297 4.259 3.960 0.003 0.000 0.218 56 G C 0.724 175.578 174.900 -0.076 0.000 1.140 56 G CA 1.644 46.710 45.100 -0.056 0.000 0.775 56 G HN 1.074 nan 8.290 nan 0.000 0.545 57 S N -1.007 114.623 115.700 -0.117 0.000 2.548 57 S HA 0.654 5.126 4.470 0.003 0.000 0.286 57 S C -0.424 174.048 174.600 -0.214 0.000 1.098 57 S CA -0.518 57.594 58.200 -0.146 0.000 0.930 57 S CB 2.215 65.380 63.200 -0.059 0.000 1.070 57 S HN 0.521 nan 8.310 nan 0.000 0.480 58 T N 0.006 114.391 114.554 -0.282 0.000 2.903 58 T HA 0.799 5.151 4.350 0.003 0.000 0.299 58 T C -1.711 172.766 174.700 -0.371 0.000 1.093 58 T CA -0.595 61.358 62.100 -0.245 0.000 1.002 58 T CB 0.978 69.719 68.868 -0.211 0.000 1.127 58 T HN 0.457 nan 8.240 nan 0.000 0.488 59 Y N -0.240 120.088 120.300 0.047 0.000 2.562 59 Y HA 0.701 5.252 4.550 0.002 0.000 0.345 59 Y C -1.208 174.649 175.900 -0.072 0.000 1.045 59 Y CA -1.142 57.045 58.100 0.145 0.000 1.028 59 Y CB 2.214 40.881 38.460 0.346 0.000 1.297 59 Y HN 0.805 nan 8.280 nan 0.000 0.463 60 Y N 1.296 121.877 120.300 0.469 0.000 2.571 60 Y HA 0.543 5.095 4.550 0.004 0.000 0.341 60 Y C -2.610 173.330 175.900 0.067 0.000 1.076 60 Y CA -2.440 55.701 58.100 0.068 0.000 1.029 60 Y CB 1.896 40.378 38.460 0.038 0.000 1.308 60 Y HN 0.289 nan 8.280 nan 0.000 0.461 61 P HA 0.103 nan 4.420 nan 0.000 0.276 61 P C -0.284 177.070 177.300 0.090 0.000 1.252 61 P CA -0.140 63.041 63.100 0.135 0.000 0.802 61 P CB 1.414 33.145 31.700 0.051 0.000 1.035 62 D N 0.090 120.546 120.400 0.093 0.000 2.218 62 D HA -0.125 4.517 4.640 0.003 0.000 0.204 62 D C 1.824 178.107 176.300 -0.029 0.000 0.976 62 D CA 1.936 55.961 54.000 0.041 0.000 0.853 62 D CB -0.763 40.066 40.800 0.049 0.000 0.939 62 D HN 0.532 nan 8.370 nan 0.000 0.481 63 T N -1.027 113.501 114.554 -0.044 0.000 2.803 63 T HA -0.137 4.215 4.350 0.003 0.000 0.269 63 T C 1.914 176.478 174.700 -0.226 0.000 1.052 63 T CA 1.675 63.715 62.100 -0.100 0.000 1.136 63 T CB -0.345 68.478 68.868 -0.075 0.000 0.864 63 T HN 0.187 nan 8.240 nan 0.000 0.467 64 V N -3.216 116.521 119.914 -0.295 0.000 3.502 64 V HA 0.462 4.584 4.120 0.003 0.000 0.288 64 V C 0.570 176.400 176.094 -0.440 0.000 1.461 64 V CA -0.847 61.107 62.300 -0.577 0.000 1.029 64 V CB -0.453 30.791 31.823 -0.965 0.000 0.843 64 V HN 0.305 nan 8.190 nan 0.000 0.438 65 K N 1.562 121.813 120.400 -0.248 0.000 2.451 65 K HA 0.395 4.716 4.320 0.003 0.000 0.280 65 K C 1.289 177.751 176.600 -0.230 0.000 1.020 65 K CA 1.293 57.433 56.287 -0.246 0.000 1.008 65 K CB 0.232 32.718 32.500 -0.024 0.000 0.917 65 K HN 0.887 nan 8.250 nan 0.000 0.478 66 G N 3.499 112.137 108.800 -0.270 0.000 2.195 66 G HA2 -0.274 3.687 3.960 0.003 0.000 0.246 66 G HA3 -0.274 3.687 3.960 0.003 0.000 0.246 66 G C 0.882 175.698 174.900 -0.140 0.000 0.984 66 G CA 0.500 45.504 45.100 -0.161 0.000 0.633 66 G HN 0.712 nan 8.290 nan 0.000 0.525 67 R N -1.654 118.738 120.500 -0.179 0.000 2.320 67 R HA 0.458 4.800 4.340 0.003 0.000 0.193 67 R C 0.118 176.529 176.300 0.184 0.000 0.885 67 R CA 0.097 56.165 56.100 -0.053 0.000 1.085 67 R CB 0.360 30.565 30.300 -0.158 0.000 1.253 67 R HN 0.174 nan 8.270 nan 0.000 0.636 68 F N 0.365 120.169 119.950 -0.243 0.000 2.458 68 F HA 0.479 5.007 4.527 0.002 0.000 0.330 68 F C -0.095 175.539 175.800 -0.277 0.000 1.082 68 F CA -1.055 56.819 58.000 -0.210 0.000 0.995 68 F CB 2.015 40.942 39.000 -0.123 0.000 1.170 68 F HN -0.258 nan 8.300 nan 0.000 0.478 69 T N 4.115 118.725 114.554 0.093 0.000 2.881 69 T HA 0.459 4.811 4.350 0.003 0.000 0.291 69 T C -0.526 174.331 174.700 0.263 0.000 0.990 69 T CA -0.392 61.808 62.100 0.167 0.000 0.976 69 T CB 1.556 70.469 68.868 0.075 0.000 0.970 69 T HN 0.498 nan 8.240 nan 0.000 0.438 70 I N 3.642 124.480 120.570 0.446 0.000 2.428 70 I HA 0.680 4.852 4.170 0.003 0.000 0.296 70 I C -0.039 176.232 176.117 0.257 0.000 0.985 70 I CA 0.076 61.586 61.300 0.351 0.000 1.260 70 I CB 0.752 38.967 38.000 0.358 0.000 1.389 70 I HN 0.816 nan 8.210 nan 0.000 0.484 71 S N 6.974 122.850 115.700 0.294 0.000 2.625 71 S HA 0.757 5.228 4.470 0.003 0.000 0.271 71 S C -1.034 173.778 174.600 0.353 0.000 1.161 71 S CA -1.050 57.300 58.200 0.249 0.000 0.820 71 S CB 2.122 65.442 63.200 0.200 0.000 1.137 71 S HN 0.886 nan 8.310 nan 0.000 0.470 72 R N -0.005 120.677 120.500 0.303 0.000 2.643 72 R HA 0.628 4.969 4.340 0.003 0.000 0.269 72 R C -2.344 174.161 176.300 0.341 0.000 1.037 72 R CA -0.655 55.660 56.100 0.359 0.000 0.894 72 R CB 1.582 32.028 30.300 0.243 0.000 1.238 72 R HN 0.593 nan 8.270 nan 0.000 0.459 73 D N 1.877 122.514 120.400 0.396 0.000 2.464 73 D HA 0.202 4.843 4.640 0.003 0.000 0.243 73 D C -0.274 176.182 176.300 0.260 0.000 1.104 73 D CA -0.510 53.661 54.000 0.284 0.000 0.883 73 D CB 1.127 42.110 40.800 0.305 0.000 1.050 73 D HN 0.527 nan 8.370 nan 0.000 0.524 74 N N 2.297 121.154 118.700 0.261 0.000 2.223 74 N HA -0.132 4.609 4.740 0.003 0.000 0.185 74 N C 1.650 177.260 175.510 0.167 0.000 1.016 74 N CA 1.169 54.406 53.050 0.312 0.000 0.863 74 N CB -0.043 38.559 38.487 0.192 0.000 0.983 74 N HN 0.552 nan 8.380 nan 0.000 0.429 75 A N 0.985 123.863 122.820 0.097 0.000 1.933 75 A HA -0.105 4.217 4.320 0.003 0.000 0.218 75 A C 1.919 179.505 177.584 0.004 0.000 1.175 75 A CA 1.347 53.410 52.037 0.044 0.000 0.628 75 A CB -0.212 18.810 19.000 0.037 0.000 0.814 75 A HN 0.249 nan 8.150 nan 0.000 0.444 76 K N -1.033 119.367 120.400 -0.000 0.000 2.404 76 K HA 0.076 4.398 4.320 0.003 0.000 0.194 76 K C -0.362 176.112 176.600 -0.210 0.000 1.023 76 K CA 0.194 56.445 56.287 -0.060 0.000 1.094 76 K CB 0.111 32.614 32.500 0.004 0.000 0.841 76 K HN 0.452 nan 8.250 nan 0.000 0.523 77 N N 1.372 119.885 118.700 -0.312 0.000 2.725 77 N HA -0.139 4.602 4.740 0.003 0.000 0.251 77 N C -1.457 173.391 175.510 -1.104 0.000 1.031 77 N CA 1.181 53.712 53.050 -0.865 0.000 0.720 77 N CB -1.175 36.952 38.487 -0.601 0.000 0.930 77 N HN 0.087 nan 8.380 nan 0.000 0.543 78 T N -0.009 114.069 114.554 -0.793 0.000 2.893 78 T HA 0.619 4.971 4.350 0.003 0.000 0.293 78 T C -0.496 173.938 174.700 -0.443 0.000 1.027 78 T CA -0.637 61.085 62.100 -0.630 0.000 0.988 78 T CB 2.252 70.823 68.868 -0.495 0.000 1.043 78 T HN 0.174 nan 8.240 nan 0.000 0.461 79 L N 3.041 124.047 121.223 -0.361 0.000 2.331 79 L HA 0.768 5.110 4.340 0.003 0.000 0.275 79 L C -1.763 175.001 176.870 -0.177 0.000 1.022 79 L CA -0.460 54.352 54.840 -0.046 0.000 0.812 79 L CB 0.897 43.005 42.059 0.081 0.000 1.257 79 L HN 0.656 nan 8.230 nan 0.000 0.435 80 Y N 3.965 124.528 120.300 0.439 0.000 2.576 80 Y HA 0.714 5.266 4.550 0.003 0.000 0.346 80 Y C -1.067 175.013 175.900 0.301 0.000 1.018 80 Y CA -0.936 57.380 58.100 0.360 0.000 1.050 80 Y CB 1.935 40.485 38.460 0.150 0.000 1.280 80 Y HN 0.475 nan 8.280 nan 0.000 0.474 81 L N 2.490 123.722 121.223 0.015 0.000 2.457 81 L HA 0.473 4.814 4.340 0.003 0.000 0.266 81 L C -1.175 175.473 176.870 -0.370 0.000 0.979 81 L CA -0.620 53.970 54.840 -0.417 0.000 0.857 81 L CB 1.539 42.774 42.059 -1.375 0.000 1.213 81 L HN 0.666 nan 8.230 nan 0.000 0.418 82 Q N 4.898 124.571 119.800 -0.211 0.000 2.294 82 Q HA 0.578 4.919 4.340 0.003 0.000 0.257 82 Q C -1.348 174.462 176.000 -0.317 0.000 0.955 82 Q CA 0.428 56.105 55.803 -0.210 0.000 0.936 82 Q CB 1.033 29.711 28.738 -0.100 0.000 1.188 82 Q HN 0.669 nan 8.270 nan 0.000 0.420 83 M N 2.952 122.303 119.600 -0.415 0.000 2.043 83 M HA 0.430 4.911 4.480 0.003 0.000 0.322 83 M C -0.841 175.356 176.300 -0.173 0.000 0.962 83 M CA -0.330 54.663 55.300 -0.513 0.000 0.927 83 M CB 1.785 33.863 32.600 -0.870 0.000 1.466 83 M HN 0.513 nan 8.290 nan 0.000 0.412 84 S N 1.295 117.001 115.700 0.010 0.000 2.648 84 S HA 0.626 5.097 4.470 0.003 0.000 0.305 84 S C -0.054 174.585 174.600 0.064 0.000 1.094 84 S CA -0.940 57.269 58.200 0.015 0.000 0.983 84 S CB 1.701 64.899 63.200 -0.004 0.000 1.101 84 S HN 0.790 nan 8.310 nan 0.000 0.514 85 R N 0.481 120.997 120.500 0.025 0.000 3.264 85 R HA -0.151 4.190 4.340 0.003 0.000 0.251 85 R C -0.812 175.518 176.300 0.049 0.000 0.971 85 R CA 0.071 56.185 56.100 0.024 0.000 0.658 85 R CB -1.853 28.454 30.300 0.011 0.000 1.095 85 R HN 0.466 nan 8.270 nan 0.000 0.443 86 L N 0.857 122.111 121.223 0.053 0.000 2.483 86 L HA 0.085 4.426 4.340 0.003 0.000 0.276 86 L C 0.863 177.765 176.870 0.054 0.000 1.213 86 L CA 0.708 55.594 54.840 0.077 0.000 0.843 86 L CB 0.387 42.470 42.059 0.041 0.000 1.107 86 L HN 0.178 nan 8.230 nan 0.000 0.487 87 K N 0.937 121.378 120.400 0.069 0.000 2.328 87 K HA 0.330 4.652 4.320 0.003 0.000 0.246 87 K C 0.672 177.306 176.600 0.057 0.000 0.955 87 K CA -0.743 55.571 56.287 0.046 0.000 0.817 87 K CB 1.939 34.457 32.500 0.031 0.000 1.208 87 K HN 0.411 nan 8.250 nan 0.000 0.432 88 S N 0.937 116.661 115.700 0.041 0.000 2.400 88 S HA -0.213 4.258 4.470 0.003 0.000 0.232 88 S C 1.625 176.259 174.600 0.057 0.000 1.025 88 S CA 1.553 59.780 58.200 0.044 0.000 0.993 88 S CB -0.175 63.044 63.200 0.031 0.000 0.808 88 S HN 0.769 nan 8.310 nan 0.000 0.478 89 E N 1.095 121.327 120.200 0.053 0.000 2.333 89 E HA -0.200 4.152 4.350 0.003 0.000 0.198 89 E C 0.556 177.211 176.600 0.093 0.000 1.007 89 E CA 1.078 57.512 56.400 0.055 0.000 0.845 89 E CB -0.033 29.688 29.700 0.034 0.000 0.766 89 E HN 0.383 nan 8.360 nan 0.000 0.507 90 D N 0.535 121.018 120.400 0.138 0.000 2.355 90 D HA -0.025 4.617 4.640 0.003 0.000 0.218 90 D C -0.042 176.424 176.300 0.277 0.000 1.004 90 D CA 0.400 54.555 54.000 0.258 0.000 0.880 90 D CB 0.061 41.062 40.800 0.337 0.000 0.911 90 D HN 0.038 nan 8.370 nan 0.000 0.528 91 T N 1.548 116.203 114.554 0.168 0.000 2.829 91 T HA 0.394 4.745 4.350 0.003 0.000 0.293 91 T C 0.264 175.045 174.700 0.135 0.000 0.970 91 T CA 0.136 62.326 62.100 0.149 0.000 1.168 91 T CB 0.688 69.608 68.868 0.087 0.000 0.911 91 T HN 0.176 nan 8.240 nan 0.000 0.535 92 A N 3.885 126.807 122.820 0.170 0.000 2.490 92 A HA 0.630 4.951 4.320 0.003 0.000 0.292 92 A C -1.208 176.401 177.584 0.042 0.000 1.047 92 A CA -1.013 51.041 52.037 0.028 0.000 0.632 92 A CB 0.846 19.744 19.000 -0.171 0.000 1.323 92 A HN 0.680 nan 8.150 nan 0.000 0.448 93 M N 1.071 120.634 119.600 -0.062 0.000 2.144 93 M HA 0.656 5.138 4.480 0.003 0.000 0.356 93 M C -1.863 174.311 176.300 -0.210 0.000 1.217 93 M CA -0.006 55.238 55.300 -0.093 0.000 1.087 93 M CB -0.156 32.350 32.600 -0.156 0.000 1.609 93 M HN 0.457 nan 8.290 nan 0.000 0.467 94 Y N 5.136 125.378 120.300 -0.096 0.000 2.328 94 Y HA 0.459 5.010 4.550 0.002 0.000 0.337 94 Y C -1.218 174.755 175.900 0.122 0.000 1.008 94 Y CA -0.046 58.106 58.100 0.087 0.000 1.129 94 Y CB 0.745 39.248 38.460 0.072 0.000 1.185 94 Y HN 0.572 nan 8.280 nan 0.000 0.476 95 Y N 1.865 122.455 120.300 0.484 0.000 2.409 95 Y HA 0.520 5.072 4.550 0.003 0.000 0.339 95 Y C 0.138 176.145 175.900 0.179 0.000 1.033 95 Y CA -1.205 57.115 58.100 0.367 0.000 1.094 95 Y CB 1.262 39.958 38.460 0.394 0.000 1.210 95 Y HN 0.653 nan 8.280 nan 0.000 0.456 96 c N 0.893 119.506 118.600 0.021 0.000 2.364 96 c HA 1.007 5.579 4.570 0.003 0.000 0.356 96 c C 0.099 174.087 174.090 -0.171 0.000 1.201 96 c CA -0.795 55.241 56.329 -0.487 0.000 2.227 96 c CB 0.217 42.229 42.510 -0.830 0.000 2.387 96 c HN 0.973 nan 8.230 nan 0.000 0.546 97 A N 2.050 124.770 122.820 -0.166 0.000 2.587 97 A HA 0.908 5.230 4.320 0.003 0.000 0.293 97 A C -0.922 176.737 177.584 0.124 0.000 1.087 97 A CA -0.652 51.305 52.037 -0.134 0.000 0.692 97 A CB 1.490 20.167 19.000 -0.538 0.000 1.291 97 A HN 1.009 nan 8.150 nan 0.000 0.407 98 R N 0.391 120.952 120.500 0.102 0.000 2.750 98 R HA 0.616 4.958 4.340 0.003 0.000 0.281 98 R C 0.072 176.474 176.300 0.170 0.000 0.972 98 R CA -0.078 56.092 56.100 0.116 0.000 0.912 98 R CB 2.095 32.249 30.300 -0.244 0.000 1.187 98 R HN 1.080 nan 8.270 nan 0.000 0.464 99 G N 1.296 110.243 108.800 0.245 0.000 2.535 99 G HA2 0.510 4.472 3.960 0.003 0.000 0.303 99 G HA3 0.510 4.472 3.960 0.003 0.000 0.303 99 G C -1.113 173.865 174.900 0.131 0.000 1.237 99 G CA -0.512 44.694 45.100 0.178 0.000 0.986 99 G HN 0.534 nan 8.290 nan 0.000 0.494 100 R N -0.961 119.585 120.500 0.077 0.000 2.563 100 R HA 0.487 4.829 4.340 0.003 0.000 0.262 100 R C 0.519 176.819 176.300 -0.000 0.000 1.128 100 R CA 0.524 56.668 56.100 0.073 0.000 0.969 100 R CB 0.967 31.308 30.300 0.069 0.000 1.251 100 R HN 1.698 nan 8.270 nan 0.000 0.442 101 G N 2.816 111.574 108.800 -0.069 0.000 2.565 101 G HA2 -0.397 3.564 3.960 0.003 0.000 0.295 101 G HA3 -0.397 3.564 3.960 0.003 0.000 0.295 101 G C -0.102 174.606 174.900 -0.319 0.000 1.165 101 G CA 0.818 45.807 45.100 -0.185 0.000 0.977 101 G HN 0.632 nan 8.290 nan 0.000 0.546 102 Y N 0.248 120.557 120.300 0.014 0.000 2.467 102 Y HA 0.507 5.055 4.550 -0.003 0.000 0.250 102 Y C 1.327 177.275 175.900 0.080 0.000 1.155 102 Y CA 0.066 58.187 58.100 0.036 0.000 1.249 102 Y CB 0.772 39.247 38.460 0.024 0.000 1.146 102 Y HN 0.304 nan 8.280 nan 0.000 0.524 103 V N 0.511 120.513 119.914 0.147 0.000 2.488 103 V HA -0.071 4.050 4.120 0.003 0.000 0.277 103 V C 0.412 176.544 176.094 0.064 0.000 1.046 103 V CA -0.592 61.756 62.300 0.081 0.000 0.986 103 V CB 0.617 32.449 31.823 0.014 0.000 0.989 103 V HN 0.422 nan 8.190 nan 0.000 0.475 104 W N 3.510 124.514 121.300 -0.494 0.000 2.378 104 W HA 0.055 4.716 4.660 0.001 0.000 0.313 104 W C 1.151 177.158 176.519 -0.852 0.000 1.197 104 W CA 0.462 57.260 57.345 -0.912 0.000 1.304 104 W CB -0.407 27.932 29.460 -1.869 0.000 1.148 104 W HN 0.507 nan 8.180 nan 0.000 0.494 105 F N -0.301 119.590 119.950 -0.099 0.000 2.387 105 F HA 0.515 5.045 4.527 0.005 0.000 0.332 105 F C 1.173 176.933 175.800 -0.067 0.000 1.174 105 F CA -0.375 57.465 58.000 -0.266 0.000 1.257 105 F CB -0.231 38.503 39.000 -0.443 0.000 1.569 105 F HN -0.160 nan 8.300 nan 0.000 0.554 106 A N 0.545 123.364 122.820 -0.002 0.000 2.021 106 A HA 0.097 4.418 4.320 0.003 0.000 0.216 106 A C -0.145 177.195 177.584 -0.407 0.000 1.163 106 A CA 0.965 52.880 52.037 -0.203 0.000 0.676 106 A CB -0.105 18.690 19.000 -0.342 0.000 0.818 106 A HN 0.495 nan 8.150 nan 0.000 0.453 107 Y N -2.558 117.789 120.300 0.078 0.000 2.442 107 Y HA 0.524 5.074 4.550 0.001 0.000 0.344 107 Y C -0.992 174.969 175.900 0.101 0.000 0.976 107 Y CA -1.136 57.029 58.100 0.107 0.000 1.040 107 Y CB 1.234 39.645 38.460 -0.082 0.000 1.228 107 Y HN 0.266 nan 8.280 nan 0.000 0.451 108 W N 0.838 122.217 121.300 0.132 0.000 2.864 108 W HA 0.724 5.385 4.660 0.002 0.000 0.343 108 W C 0.373 176.969 176.519 0.128 0.000 1.109 108 W CA -1.234 56.157 57.345 0.077 0.000 1.192 108 W CB 1.432 30.841 29.460 -0.085 0.000 1.426 108 W HN 0.695 nan 8.180 nan 0.000 0.529 109 G N 0.175 109.224 108.800 0.415 0.000 2.535 109 G HA2 0.201 4.163 3.960 0.003 0.000 0.282 109 G HA3 0.201 4.163 3.960 0.003 0.000 0.282 109 G C 0.197 175.358 174.900 0.435 0.000 1.350 109 G CA -0.385 44.919 45.100 0.340 0.000 1.039 109 G HN 0.582 nan 8.290 nan 0.000 0.509 110 Q N -0.768 119.217 119.800 0.309 0.000 2.331 110 Q HA 0.280 4.622 4.340 0.003 0.000 0.203 110 Q C 1.143 177.288 176.000 0.242 0.000 0.944 110 Q CA 0.573 56.541 55.803 0.276 0.000 0.892 110 Q CB 0.281 29.114 28.738 0.159 0.000 0.983 110 Q HN 0.991 nan 8.270 nan 0.000 0.482 111 G N 0.705 109.586 108.800 0.135 0.000 2.692 111 G HA2 -0.168 3.793 3.960 0.003 0.000 0.686 111 G HA3 -0.168 3.793 3.960 0.003 0.000 0.686 111 G C -0.763 174.102 174.900 -0.059 0.000 1.243 111 G CA -0.255 44.712 45.100 -0.221 0.000 0.782 111 G HN 0.048 nan 8.290 nan 0.000 0.625 112 T N 0.660 115.201 114.554 -0.021 0.000 2.921 112 T HA 0.697 5.048 4.350 0.003 0.000 0.297 112 T C 0.238 174.973 174.700 0.057 0.000 1.013 112 T CA 0.409 62.530 62.100 0.036 0.000 0.990 112 T CB 1.187 70.099 68.868 0.074 0.000 1.023 112 T HN 1.025 nan 8.240 nan 0.000 0.447 113 T N 3.975 118.552 114.554 0.039 0.000 2.780 113 T HA 0.502 4.854 4.350 0.003 0.000 0.294 113 T C -0.172 174.566 174.700 0.064 0.000 0.949 113 T CA -0.444 61.698 62.100 0.070 0.000 1.074 113 T CB 0.924 69.816 68.868 0.039 0.000 0.910 113 T HN 0.456 nan 8.240 nan 0.000 0.501 114 V N 4.215 124.202 119.914 0.123 0.000 2.384 114 V HA 0.415 4.537 4.120 0.003 0.000 0.287 114 V C 0.239 176.378 176.094 0.076 0.000 1.020 114 V CA -0.666 61.655 62.300 0.034 0.000 0.850 114 V CB 1.685 33.452 31.823 -0.093 0.000 0.987 114 V HN 0.972 nan 8.190 nan 0.000 0.436 115 T N 4.693 119.266 114.554 0.033 0.000 2.791 115 T HA 0.498 4.850 4.350 0.003 0.000 0.288 115 T C -0.334 174.381 174.700 0.025 0.000 0.999 115 T CA -0.353 61.770 62.100 0.038 0.000 0.952 115 T CB 1.415 70.299 68.868 0.026 0.000 0.938 115 T HN 0.321 nan 8.240 nan 0.000 0.444 116 V N 4.006 123.942 119.914 0.037 0.000 2.370 116 V HA 0.310 4.432 4.120 0.003 0.000 0.279 116 V C 0.889 176.997 176.094 0.024 0.000 1.029 116 V CA -0.712 61.605 62.300 0.028 0.000 0.870 116 V CB 1.073 32.921 31.823 0.042 0.000 0.984 116 V HN 1.042 nan 8.190 nan 0.000 0.451 117 S N 3.598 119.307 115.700 0.015 0.000 2.817 117 S HA 0.166 4.637 4.470 0.003 0.000 0.252 117 S C 0.839 175.448 174.600 0.014 0.000 1.397 117 S CA 0.434 58.641 58.200 0.012 0.000 0.986 117 S CB -0.075 63.129 63.200 0.007 0.000 0.947 117 S HN 1.467 nan 8.310 nan 0.000 0.554 118 S N 0.000 115.707 115.700 0.011 0.000 2.498 118 S HA 0.000 4.472 4.470 0.003 0.000 0.327 118 S CA 0.000 58.206 58.200 0.011 0.000 1.107 118 S CB 0.000 63.206 63.200 0.010 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517