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 1jhl_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVRPGASVKL ScKASGYTFI SYWINWVKQR PGQGLEWIGN DATA SEQUENCE IYPSDSYTNY NQKFKDKATL TVDKSSSTAY MQLSSPTSED SAVYYcTRDD DATA SEQUENCE NYGAMDYWGQ GTTVTV 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 0.000 175.937 176.000 -0.105 0.000 1.003 1 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 2 V N 2.667 122.434 119.914 -0.245 0.000 2.599 2 V HA 0.232 4.352 4.120 0.000 0.000 0.300 2 V C 0.333 176.264 176.094 -0.271 0.000 1.034 2 V CA 0.659 62.740 62.300 -0.364 0.000 1.115 2 V CB 0.811 31.976 31.823 -1.097 0.000 0.934 2 V HN 0.820 nan 8.190 nan 0.000 0.485 3 Q N 4.688 124.436 119.800 -0.085 0.000 2.364 3 Q HA 0.585 4.926 4.340 0.000 0.000 0.257 3 Q C -2.296 173.721 176.000 0.029 0.000 0.956 3 Q CA -0.592 55.205 55.803 -0.011 0.000 0.924 3 Q CB 1.592 30.321 28.738 -0.016 0.000 1.413 3 Q HN 0.540 nan 8.270 nan 0.000 0.418 4 L N 3.212 124.469 121.223 0.058 0.000 2.325 4 L HA 0.640 4.981 4.340 0.000 0.000 0.281 4 L C -0.921 175.972 176.870 0.038 0.000 1.004 4 L CA -0.272 54.593 54.840 0.042 0.000 0.823 4 L CB 1.917 44.001 42.059 0.042 0.000 1.236 4 L HN 0.661 nan 8.230 nan 0.000 0.415 5 Q N 2.200 122.007 119.800 0.013 0.000 2.323 5 Q HA 0.552 4.892 4.340 0.000 0.000 0.271 5 Q C -1.191 174.822 176.000 0.022 0.000 1.048 5 Q CA -0.498 55.323 55.803 0.030 0.000 0.792 5 Q CB 2.152 30.904 28.738 0.024 0.000 1.280 5 Q HN 0.562 nan 8.270 nan 0.000 0.441 6 Q N 0.320 120.150 119.800 0.049 0.000 2.169 6 Q HA 0.654 4.994 4.340 0.000 0.000 0.234 6 Q C -0.117 175.929 176.000 0.077 0.000 0.980 6 Q CA -0.878 54.970 55.803 0.074 0.000 0.941 6 Q CB 1.064 29.871 28.738 0.115 0.000 1.199 6 Q HN 0.760 nan 8.270 nan 0.000 0.496 7 S N -0.517 115.242 115.700 0.099 0.000 2.624 7 S HA 0.450 4.920 4.470 0.000 0.000 0.263 7 S C 0.523 175.167 174.600 0.072 0.000 1.287 7 S CA -0.479 57.768 58.200 0.079 0.000 0.990 7 S CB 0.550 63.804 63.200 0.089 0.000 0.950 7 S HN 0.703 nan 8.310 nan 0.000 0.561 8 G N -0.326 108.507 108.800 0.055 0.000 2.653 8 G HA2 0.515 4.475 3.960 0.000 0.000 0.265 8 G HA3 0.515 4.475 3.960 0.000 0.000 0.265 8 G C 0.180 175.108 174.900 0.047 0.000 1.237 8 G CA -0.512 44.616 45.100 0.047 0.000 0.946 8 G HN 1.200 nan 8.290 nan 0.000 0.522 9 A N -0.468 122.377 122.820 0.041 0.000 2.425 9 A HA 0.545 4.865 4.320 0.000 0.000 0.242 9 A C 0.196 177.801 177.584 0.035 0.000 1.077 9 A CA 0.040 52.102 52.037 0.041 0.000 0.781 9 A CB 0.397 19.418 19.000 0.035 0.000 1.020 9 A HN 0.495 nan 8.150 nan 0.000 0.494 10 E N -0.028 120.194 120.200 0.037 0.000 2.266 10 E HA 0.534 4.885 4.350 0.000 0.000 0.268 10 E C -1.719 174.897 176.600 0.027 0.000 0.879 10 E CA -0.591 55.826 56.400 0.027 0.000 0.762 10 E CB 2.043 31.756 29.700 0.021 0.000 1.199 10 E HN 0.498 nan 8.360 nan 0.000 0.422 11 L N 2.783 124.017 121.223 0.019 0.000 2.381 11 L HA 0.559 4.900 4.340 0.000 0.000 0.274 11 L C -1.397 175.479 176.870 0.011 0.000 0.988 11 L CA -0.771 54.080 54.840 0.018 0.000 0.824 11 L CB 1.792 43.860 42.059 0.016 0.000 1.263 11 L HN 0.297 nan 8.230 nan 0.000 0.410 12 V N 5.683 125.604 119.914 0.011 0.000 2.709 12 V HA 0.604 4.724 4.120 0.000 0.000 0.308 12 V C -0.504 175.594 176.094 0.006 0.000 1.062 12 V CA -0.721 61.582 62.300 0.003 0.000 0.901 12 V CB 2.224 34.046 31.823 -0.003 0.000 1.003 12 V HN 0.823 nan 8.190 nan 0.000 0.425 13 R N 5.572 126.073 120.500 0.001 0.000 2.491 13 R HA 0.299 4.640 4.340 0.000 0.000 0.283 13 R C -2.452 173.848 176.300 0.001 0.000 1.072 13 R CA -1.416 54.685 56.100 0.002 0.000 1.048 13 R CB 0.005 30.304 30.300 -0.001 0.000 0.983 13 R HN 0.503 nan 8.270 nan 0.000 0.450 14 P HA -0.135 nan 4.420 nan 0.000 0.263 14 P C 0.699 177.997 177.300 -0.003 0.000 1.168 14 P CA 1.248 64.350 63.100 0.003 0.000 0.759 14 P CB 0.381 32.084 31.700 0.005 0.000 0.782 15 G N 1.446 110.243 108.800 -0.005 0.000 2.196 15 G HA2 -0.210 3.750 3.960 0.000 0.000 0.268 15 G HA3 -0.210 3.750 3.960 0.000 0.000 0.268 15 G C 0.430 175.319 174.900 -0.017 0.000 0.975 15 G CA 0.159 45.252 45.100 -0.011 0.000 0.648 15 G HN 0.878 nan 8.290 nan 0.000 0.538 16 A N -0.175 122.634 122.820 -0.018 0.000 2.293 16 A HA 0.832 5.152 4.320 0.000 0.000 0.302 16 A C 0.705 178.270 177.584 -0.032 0.000 1.119 16 A CA 0.642 52.665 52.037 -0.022 0.000 0.823 16 A CB 0.919 19.907 19.000 -0.019 0.000 1.097 16 A HN 0.861 nan 8.150 nan 0.000 0.491 17 S N -0.673 115.002 115.700 -0.040 0.000 2.617 17 S HA 0.484 4.954 4.470 0.000 0.000 0.269 17 S C -0.311 174.252 174.600 -0.062 0.000 1.292 17 S CA -0.381 57.785 58.200 -0.056 0.000 1.010 17 S CB 1.371 64.534 63.200 -0.062 0.000 0.944 17 S HN 1.221 nan 8.310 nan 0.000 0.536 18 V N 2.290 122.153 119.914 -0.085 0.000 2.686 18 V HA 0.601 4.721 4.120 0.000 0.000 0.306 18 V C -1.106 174.917 176.094 -0.117 0.000 1.065 18 V CA -0.817 61.430 62.300 -0.087 0.000 0.894 18 V CB 1.813 33.588 31.823 -0.079 0.000 1.004 18 V HN 0.834 nan 8.190 nan 0.000 0.424 19 K N 6.932 127.280 120.400 -0.087 0.000 2.316 19 K HA 0.643 4.964 4.320 0.000 0.000 0.267 19 K C -0.979 175.605 176.600 -0.025 0.000 1.025 19 K CA -0.502 55.737 56.287 -0.080 0.000 0.896 19 K CB 0.970 33.431 32.500 -0.065 0.000 1.124 19 K HN 0.766 nan 8.250 nan 0.000 0.451 20 L N 2.447 123.622 121.223 -0.080 0.000 2.421 20 L HA 0.465 4.805 4.340 0.000 0.000 0.263 20 L C 0.298 177.293 176.870 0.208 0.000 1.122 20 L CA -0.760 54.086 54.840 0.010 0.000 0.804 20 L CB 1.513 43.492 42.059 -0.134 0.000 1.150 20 L HN 0.731 nan 8.230 nan 0.000 0.457 21 S N 0.506 116.365 115.700 0.265 0.000 2.599 21 S HA 0.616 5.086 4.470 0.000 0.000 0.287 21 S C -1.039 173.662 174.600 0.168 0.000 1.105 21 S CA -0.677 57.628 58.200 0.176 0.000 0.899 21 S CB 2.056 65.334 63.200 0.129 0.000 1.100 21 S HN 0.814 nan 8.310 nan 0.000 0.482 22 c N 4.478 123.082 118.600 0.006 0.000 3.220 22 c HA 0.498 5.068 4.570 0.000 0.000 0.352 22 c C -0.838 173.183 174.090 -0.116 0.000 1.031 22 c CA -0.694 55.606 56.329 -0.047 0.000 1.338 22 c CB -0.018 42.402 42.510 -0.151 0.000 1.763 22 c HN 0.924 nan 8.230 nan 0.000 0.548 23 K N 3.359 123.692 120.400 -0.112 0.000 2.402 23 K HA 0.485 4.805 4.320 0.000 0.000 0.285 23 K C 0.393 176.915 176.600 -0.131 0.000 1.054 23 K CA 0.359 56.552 56.287 -0.157 0.000 1.001 23 K CB 1.079 33.510 32.500 -0.115 0.000 0.946 23 K HN 0.900 nan 8.250 nan 0.000 0.473 24 A N 3.077 125.779 122.820 -0.197 0.000 2.306 24 A HA 0.573 4.893 4.320 0.000 0.000 0.314 24 A C -0.151 177.310 177.584 -0.204 0.000 1.164 24 A CA -0.355 51.615 52.037 -0.111 0.000 0.822 24 A CB 0.623 19.644 19.000 0.035 0.000 1.130 24 A HN 0.806 nan 8.150 nan 0.000 0.496 25 S N -0.064 115.550 115.700 -0.144 0.000 2.705 25 S HA 0.754 5.224 4.470 0.000 0.000 0.280 25 S C 0.612 175.156 174.600 -0.093 0.000 1.174 25 S CA 0.153 58.251 58.200 -0.170 0.000 0.823 25 S CB 0.888 64.020 63.200 -0.113 0.000 1.162 25 S HN 2.571 nan 8.310 nan 0.000 0.487 26 G N -0.343 108.410 108.800 -0.079 0.000 2.184 26 G HA2 -0.160 3.800 3.960 0.000 0.000 0.264 26 G HA3 -0.160 3.800 3.960 0.000 0.000 0.264 26 G C -0.163 174.775 174.900 0.063 0.000 0.975 26 G CA 1.322 46.408 45.100 -0.023 0.000 0.642 26 G HN 2.048 nan 8.290 nan 0.000 0.536 27 Y N -2.925 117.315 120.300 -0.100 0.000 2.764 27 Y HA 0.710 5.260 4.550 0.000 0.000 0.331 27 Y C -0.045 175.865 175.900 0.016 0.000 1.280 27 Y CA -0.761 57.295 58.100 -0.073 0.000 1.065 27 Y CB 0.557 38.900 38.460 -0.196 0.000 1.319 27 Y HN 0.597 nan 8.280 nan 0.000 0.453 28 T N 1.652 116.322 114.554 0.193 0.000 2.997 28 T HA 0.139 4.489 4.350 0.000 0.000 0.311 28 T C 0.595 175.379 174.700 0.140 0.000 1.079 28 T CA -0.361 61.792 62.100 0.089 0.000 0.982 28 T CB -0.833 68.110 68.868 0.124 0.000 1.032 28 T HN 0.675 nan 8.240 nan 0.000 0.581 29 F N 5.826 125.561 119.950 -0.358 0.000 2.111 29 F HA -0.215 4.313 4.527 0.000 0.000 0.300 29 F C 1.698 177.468 175.800 -0.049 0.000 1.088 29 F CA 2.358 60.172 58.000 -0.310 0.000 1.243 29 F CB -0.258 38.513 39.000 -0.382 0.000 0.996 29 F HN 0.753 nan 8.300 nan 0.000 0.483 30 I N -2.039 118.469 120.570 -0.102 0.000 2.916 30 I HA -0.127 4.043 4.170 0.000 0.000 0.267 30 I C 1.779 177.539 176.117 -0.594 0.000 1.263 30 I CA 1.567 62.656 61.300 -0.353 0.000 1.471 30 I CB -0.672 37.264 38.000 -0.107 0.000 1.089 30 I HN 0.048 nan 8.210 nan 0.000 0.468 31 S N -0.627 114.875 115.700 -0.330 0.000 2.528 31 S HA 0.172 4.642 4.470 0.000 0.000 0.219 31 S C 0.009 174.217 174.600 -0.652 0.000 0.985 31 S CA 0.267 58.240 58.200 -0.378 0.000 0.914 31 S CB -0.172 62.923 63.200 -0.174 0.000 0.776 31 S HN 0.460 nan 8.310 nan 0.000 0.526 32 Y N -0.899 119.219 120.300 -0.304 0.000 2.509 32 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 32 Y C -0.522 175.247 175.900 -0.217 0.000 1.038 32 Y CA -1.798 56.212 58.100 -0.150 0.000 1.089 32 Y CB 0.647 39.051 38.460 -0.093 0.000 1.241 32 Y HN 0.090 nan 8.280 nan 0.000 0.468 33 W N 3.499 124.838 121.300 0.065 0.000 2.272 33 W HA 0.464 5.124 4.660 0.000 0.000 0.318 33 W C -0.623 175.895 176.519 -0.001 0.000 1.255 33 W CA -0.199 57.180 57.345 0.058 0.000 1.200 33 W CB 0.487 30.030 29.460 0.140 0.000 1.170 33 W HN 0.094 nan 8.180 nan 0.000 0.549 34 I N 4.247 124.945 120.570 0.213 0.000 2.460 34 I HA 0.289 4.459 4.170 0.000 0.000 0.298 34 I C 0.038 176.220 176.117 0.108 0.000 0.989 34 I CA -0.885 60.445 61.300 0.050 0.000 1.173 34 I CB 1.086 39.048 38.000 -0.064 0.000 1.338 34 I HN 0.484 nan 8.210 nan 0.000 0.456 35 N N 3.866 122.555 118.700 -0.018 0.000 2.545 35 N HA 0.496 5.237 4.740 0.000 0.000 0.289 35 N C -1.623 173.825 175.510 -0.102 0.000 1.279 35 N CA -0.443 52.671 53.050 0.107 0.000 0.824 35 N CB 2.241 40.883 38.487 0.258 0.000 1.395 35 N HN 0.438 nan 8.380 nan 0.000 0.526 36 W N 0.236 121.535 121.300 -0.000 0.000 2.957 36 W HA 0.528 5.188 4.660 0.001 0.000 0.336 36 W C -0.768 175.749 176.519 -0.003 0.000 1.087 36 W CA -0.547 56.788 57.345 -0.016 0.000 1.235 36 W CB 1.476 30.899 29.460 -0.061 0.000 1.399 36 W HN 0.003 nan 8.180 nan 0.000 0.480 37 V N 3.121 123.251 119.914 0.361 0.000 2.864 37 V HA 0.649 4.769 4.120 0.000 0.000 0.314 37 V C -0.427 175.855 176.094 0.314 0.000 1.073 37 V CA -1.317 61.168 62.300 0.308 0.000 0.956 37 V CB 1.996 33.998 31.823 0.299 0.000 1.023 37 V HN 0.478 nan 8.190 nan 0.000 0.435 38 K N 2.627 123.131 120.400 0.175 0.000 2.469 38 K HA 0.863 5.183 4.320 0.000 0.000 0.254 38 K C -1.455 175.187 176.600 0.071 0.000 0.939 38 K CA -0.893 55.380 56.287 -0.023 0.000 0.812 38 K CB 2.428 34.788 32.500 -0.233 0.000 1.301 38 K HN 0.702 nan 8.250 nan 0.000 0.433 39 Q N 1.621 121.428 119.800 0.012 0.000 2.284 39 Q HA 0.459 4.799 4.340 0.000 0.000 0.269 39 Q C -1.293 174.706 176.000 -0.001 0.000 1.026 39 Q CA -1.063 54.783 55.803 0.071 0.000 0.831 39 Q CB 2.075 30.923 28.738 0.183 0.000 1.322 39 Q HN 0.682 nan 8.270 nan 0.000 0.419 40 R N 0.975 121.488 120.500 0.021 0.000 2.720 40 R HA 0.720 5.060 4.340 0.000 0.000 0.272 40 R C -2.619 173.702 176.300 0.036 0.000 0.991 40 R CA -2.214 53.897 56.100 0.017 0.000 1.010 40 R CB 0.395 30.710 30.300 0.026 0.000 1.141 40 R HN 0.390 nan 8.270 nan 0.000 0.494 41 P HA 0.149 nan 4.420 nan 0.000 0.282 41 P C 0.497 177.817 177.300 0.032 0.000 1.262 41 P CA 0.448 63.567 63.100 0.032 0.000 0.773 41 P CB 1.094 32.810 31.700 0.027 0.000 0.879 42 G N 1.639 110.459 108.800 0.033 0.000 2.284 42 G HA2 -0.228 3.732 3.960 0.000 0.000 0.230 42 G HA3 -0.228 3.732 3.960 0.000 0.000 0.230 42 G C 0.364 175.286 174.900 0.037 0.000 1.021 42 G CA -0.236 44.883 45.100 0.031 0.000 0.619 42 G HN 0.557 nan 8.290 nan 0.000 0.510 43 Q N 0.873 120.701 119.800 0.046 0.000 2.249 43 Q HA 0.629 4.969 4.340 0.000 0.000 0.226 43 Q C 1.178 177.215 176.000 0.063 0.000 0.983 43 Q CA 0.763 56.600 55.803 0.058 0.000 0.930 43 Q CB 0.968 29.749 28.738 0.072 0.000 1.193 43 Q HN 0.573 nan 8.270 nan 0.000 0.508 44 G N 0.213 109.057 108.800 0.073 0.000 2.582 44 G HA2 0.379 4.339 3.960 0.000 0.000 0.232 44 G HA3 0.379 4.339 3.960 0.000 0.000 0.232 44 G C -0.941 174.022 174.900 0.106 0.000 1.458 44 G CA -0.529 44.617 45.100 0.076 0.000 1.062 44 G HN 0.411 nan 8.290 nan 0.000 0.566 45 L N 0.306 121.602 121.223 0.121 0.000 2.343 45 L HA 0.480 4.820 4.340 0.000 0.000 0.275 45 L C -0.046 176.939 176.870 0.192 0.000 1.056 45 L CA -0.144 54.795 54.840 0.164 0.000 0.804 45 L CB 1.226 43.395 42.059 0.183 0.000 1.203 45 L HN 0.561 nan 8.230 nan 0.000 0.440 46 E N 1.325 121.661 120.200 0.227 0.000 2.222 46 E HA 0.182 4.533 4.350 0.000 0.000 0.267 46 E C -1.519 175.264 176.600 0.305 0.000 0.884 46 E CA -0.656 55.924 56.400 0.301 0.000 0.764 46 E CB 2.518 32.447 29.700 0.380 0.000 1.169 46 E HN 0.449 nan 8.360 nan 0.000 0.413 47 W N 4.246 125.640 121.300 0.158 0.000 2.338 47 W HA 0.289 4.949 4.660 0.000 0.000 0.307 47 W C 0.012 176.541 176.519 0.017 0.000 1.167 47 W CA -0.304 57.090 57.345 0.082 0.000 1.208 47 W CB 0.427 29.939 29.460 0.087 0.000 1.228 47 W HN 0.622 nan 8.180 nan 0.000 0.499 48 I N 4.515 124.783 120.570 -0.504 0.000 2.193 48 I HA 0.219 4.389 4.170 0.000 0.000 0.240 48 I C 1.606 177.193 176.117 -0.883 0.000 1.084 48 I CA 1.928 62.822 61.300 -0.676 0.000 1.365 48 I CB -0.811 36.914 38.000 -0.458 0.000 1.064 48 I HN 0.612 nan 8.210 nan 0.000 0.410 49 G N -0.435 107.516 108.800 -1.414 0.000 2.327 49 G HA2 0.329 4.290 3.960 0.000 0.000 0.291 49 G HA3 0.329 4.290 3.960 0.000 0.000 0.291 49 G C -1.991 172.591 174.900 -0.530 0.000 1.290 49 G CA -0.363 43.830 45.100 -1.511 0.000 0.857 49 G HN 0.325 nan 8.290 nan 0.000 0.520 50 N N -1.232 117.398 118.700 -0.116 0.000 2.571 50 N HA 0.823 5.563 4.740 0.000 0.000 0.273 50 N C -1.170 174.486 175.510 0.244 0.000 1.340 50 N CA -0.780 52.422 53.050 0.253 0.000 0.789 50 N CB 2.217 41.001 38.487 0.494 0.000 1.514 50 N HN 1.171 nan 8.380 nan 0.000 0.499 51 I N -1.072 119.744 120.570 0.410 0.000 2.802 51 I HA 0.493 4.663 4.170 0.000 0.000 0.298 51 I C -1.882 174.358 176.117 0.204 0.000 1.176 51 I CA -1.043 60.437 61.300 0.301 0.000 1.025 51 I CB 1.990 40.064 38.000 0.124 0.000 1.243 51 I HN 0.646 nan 8.210 nan 0.000 0.424 52 Y N 8.185 128.239 120.300 -0.409 0.000 2.331 52 Y HA 0.548 5.098 4.550 0.000 0.000 0.338 52 Y C -2.318 173.316 175.900 -0.443 0.000 0.976 52 Y CA -2.067 55.475 58.100 -0.931 0.000 1.137 52 Y CB 1.689 39.341 38.460 -1.347 0.000 1.172 52 Y HN 0.390 nan 8.280 nan 0.000 0.478 53 P HA -0.072 nan 4.420 nan 0.000 0.222 53 P C 1.031 178.180 177.300 -0.251 0.000 1.153 53 P CA 1.404 64.236 63.100 -0.447 0.000 0.798 53 P CB 0.436 31.695 31.700 -0.736 0.000 0.796 54 S N 0.107 115.656 115.700 -0.251 0.000 2.595 54 S HA -0.074 4.396 4.470 0.000 0.000 0.235 54 S C 0.694 175.332 174.600 0.063 0.000 0.974 54 S CA 1.290 59.478 58.200 -0.021 0.000 0.942 54 S CB -0.706 62.535 63.200 0.067 0.000 0.766 54 S HN 0.373 nan 8.310 nan 0.000 0.536 55 D N -1.903 118.552 120.400 0.092 0.000 2.530 55 D HA 0.131 4.771 4.640 0.000 0.000 0.290 55 D C 0.210 176.583 176.300 0.122 0.000 1.398 55 D CA -0.002 54.063 54.000 0.109 0.000 0.848 55 D CB -0.837 40.034 40.800 0.119 0.000 1.279 55 D HN -0.026 nan 8.370 nan 0.000 0.483 56 S N -0.165 115.587 115.700 0.087 0.000 3.419 56 S HA -0.300 4.170 4.470 0.000 0.000 0.350 56 S C -0.082 174.575 174.600 0.095 0.000 1.128 56 S CA 0.257 58.507 58.200 0.082 0.000 0.999 56 S CB -2.212 61.036 63.200 0.080 0.000 0.923 56 S HN 0.614 nan 8.310 nan 0.000 0.522 57 Y N 2.700 123.028 120.300 0.046 0.000 2.605 57 Y HA 0.292 4.843 4.550 0.001 0.000 0.336 57 Y C 0.650 176.653 175.900 0.171 0.000 1.111 57 Y CA 0.486 58.640 58.100 0.090 0.000 1.422 57 Y CB 0.372 38.863 38.460 0.051 0.000 1.193 57 Y HN 0.137 nan 8.280 nan 0.000 0.526 58 T N 6.220 120.580 114.554 -0.323 0.000 2.779 58 T HA 0.351 4.701 4.350 0.000 0.000 0.280 58 T C -0.885 173.686 174.700 -0.215 0.000 0.987 58 T CA -0.940 61.058 62.100 -0.169 0.000 0.966 58 T CB 0.520 69.288 68.868 -0.167 0.000 0.933 58 T HN 0.522 nan 8.240 nan 0.000 0.442 59 N N 1.729 120.375 118.700 -0.089 0.000 2.392 59 N HA 0.481 5.221 4.740 0.000 0.000 0.283 59 N C -1.550 173.792 175.510 -0.280 0.000 1.003 59 N CA -0.601 52.438 53.050 -0.019 0.000 0.892 59 N CB 1.116 39.724 38.487 0.201 0.000 1.193 59 N HN 0.514 nan 8.380 nan 0.000 0.487 60 Y N 0.780 121.043 120.300 -0.061 0.000 2.352 60 Y HA 0.308 4.858 4.550 0.000 0.000 0.339 60 Y C 0.425 176.265 175.900 -0.099 0.000 0.992 60 Y CA -0.911 57.097 58.100 -0.152 0.000 1.100 60 Y CB 1.014 39.438 38.460 -0.061 0.000 1.192 60 Y HN 0.481 nan 8.280 nan 0.000 0.458 61 N N 3.102 121.796 118.700 -0.009 0.000 2.412 61 N HA -0.084 4.656 4.740 0.000 0.000 0.258 61 N C 0.938 176.569 175.510 0.202 0.000 1.236 61 N CA 0.473 53.652 53.050 0.215 0.000 0.882 61 N CB 0.918 39.639 38.487 0.390 0.000 1.066 61 N HN 0.774 nan 8.380 nan 0.000 0.465 62 Q N 2.875 122.762 119.800 0.145 0.000 2.248 62 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 62 Q C 1.385 177.375 176.000 -0.017 0.000 0.984 62 Q CA 1.337 57.180 55.803 0.065 0.000 0.875 62 Q CB -0.004 28.766 28.738 0.054 0.000 0.910 62 Q HN 0.667 nan 8.270 nan 0.000 0.433 63 K N -0.266 120.083 120.400 -0.085 0.000 2.155 63 K HA -0.091 4.229 4.320 0.000 0.000 0.203 63 K C 1.327 177.640 176.600 -0.478 0.000 1.052 63 K CA 0.857 56.953 56.287 -0.317 0.000 0.948 63 K CB 0.105 32.338 32.500 -0.446 0.000 0.728 63 K HN 0.056 nan 8.250 nan 0.000 0.448 64 F N 1.278 121.242 119.950 0.022 0.000 2.714 64 F HA 0.130 4.657 4.527 0.000 0.000 0.294 64 F C 1.744 177.504 175.800 -0.065 0.000 1.120 64 F CA 0.337 58.340 58.000 0.005 0.000 1.398 64 F CB 0.134 39.154 39.000 0.034 0.000 1.120 64 F HN 0.004 nan 8.300 nan 0.000 0.589 65 K N -0.152 120.261 120.400 0.023 0.000 2.360 65 K HA -0.178 4.142 4.320 0.000 0.000 0.201 65 K C 1.008 177.432 176.600 -0.293 0.000 1.046 65 K CA 1.939 58.051 56.287 -0.291 0.000 0.940 65 K CB -0.289 32.079 32.500 -0.221 0.000 0.748 65 K HN 0.172 nan 8.250 nan 0.000 0.465 66 D N 0.429 120.744 120.400 -0.142 0.000 2.354 66 D HA 0.055 4.695 4.640 0.000 0.000 0.209 66 D C 1.110 177.358 176.300 -0.086 0.000 1.015 66 D CA 0.528 54.459 54.000 -0.116 0.000 0.867 66 D CB 0.469 41.218 40.800 -0.084 0.000 0.933 66 D HN 0.326 nan 8.370 nan 0.000 0.520 67 K N -0.409 119.959 120.400 -0.053 0.000 2.474 67 K HA 0.309 4.629 4.320 0.000 0.000 0.204 67 K C 0.363 176.948 176.600 -0.025 0.000 1.220 67 K CA -0.007 56.273 56.287 -0.012 0.000 0.966 67 K CB 2.315 34.852 32.500 0.062 0.000 1.049 67 K HN -0.119 nan 8.250 nan 0.000 0.554 68 A N 1.102 123.899 122.820 -0.037 0.000 2.498 68 A HA 0.636 4.956 4.320 0.000 0.000 0.298 68 A C -1.007 176.561 177.584 -0.028 0.000 1.075 68 A CA -0.444 51.560 52.037 -0.055 0.000 0.714 68 A CB 1.742 20.716 19.000 -0.044 0.000 1.299 68 A HN -0.052 nan 8.150 nan 0.000 0.407 69 T N 1.906 116.447 114.554 -0.022 0.000 2.840 69 T HA 0.534 4.884 4.350 0.000 0.000 0.287 69 T C -1.056 173.682 174.700 0.063 0.000 0.991 69 T CA -0.178 61.960 62.100 0.064 0.000 0.964 69 T CB 0.614 69.476 68.868 -0.009 0.000 0.954 69 T HN 0.358 nan 8.240 nan 0.000 0.438 70 L N 3.239 124.564 121.223 0.169 0.000 2.282 70 L HA 0.691 5.031 4.340 0.000 0.000 0.288 70 L C 0.525 177.484 176.870 0.149 0.000 1.033 70 L CA 0.053 54.955 54.840 0.104 0.000 0.807 70 L CB 1.561 43.638 42.059 0.031 0.000 1.209 70 L HN 0.637 nan 8.230 nan 0.000 0.423 71 T N 1.976 116.655 114.554 0.209 0.000 2.894 71 T HA 0.707 5.057 4.350 0.000 0.000 0.309 71 T C -1.474 173.446 174.700 0.367 0.000 1.208 71 T CA -0.420 61.821 62.100 0.234 0.000 1.016 71 T CB 2.401 71.366 68.868 0.161 0.000 1.192 71 T HN 0.235 nan 8.240 nan 0.000 0.491 72 V N 1.993 122.099 119.914 0.321 0.000 2.876 72 V HA 0.554 4.674 4.120 0.000 0.000 0.312 72 V C -1.371 174.910 176.094 0.311 0.000 1.085 72 V CA -0.723 61.776 62.300 0.332 0.000 0.945 72 V CB 2.139 34.125 31.823 0.272 0.000 1.017 72 V HN 0.931 nan 8.190 nan 0.000 0.428 73 D N 4.450 125.010 120.400 0.267 0.000 2.460 73 D HA 0.317 4.957 4.640 0.000 0.000 0.232 73 D C 0.705 177.048 176.300 0.072 0.000 1.079 73 D CA -0.391 53.718 54.000 0.181 0.000 0.864 73 D CB 1.582 42.513 40.800 0.218 0.000 1.048 73 D HN 0.518 nan 8.370 nan 0.000 0.523 74 K N 1.061 121.530 120.400 0.114 0.000 2.001 74 K HA -0.186 4.135 4.320 0.000 0.000 0.214 74 K C 2.093 178.683 176.600 -0.017 0.000 1.050 74 K CA 1.847 58.203 56.287 0.115 0.000 0.934 74 K CB -0.030 32.530 32.500 0.101 0.000 0.718 74 K HN 0.347 nan 8.250 nan 0.000 0.443 75 S N 1.041 116.730 115.700 -0.018 0.000 2.393 75 S HA -0.255 4.215 4.470 0.000 0.000 0.235 75 S C 2.065 176.603 174.600 -0.105 0.000 1.061 75 S CA 2.230 60.401 58.200 -0.048 0.000 1.129 75 S CB -0.703 62.483 63.200 -0.023 0.000 1.011 75 S HN 0.523 nan 8.310 nan 0.000 0.436 76 S N 0.243 115.870 115.700 -0.122 0.000 2.605 76 S HA 0.278 4.748 4.470 0.000 0.000 0.217 76 S C 0.505 174.905 174.600 -0.333 0.000 0.958 76 S CA 0.352 58.454 58.200 -0.163 0.000 0.919 76 S CB -0.444 62.704 63.200 -0.087 0.000 0.780 76 S HN 0.334 nan 8.310 nan 0.000 0.507 77 S N 0.930 116.285 115.700 -0.575 0.000 3.559 77 S HA -0.128 4.342 4.470 0.000 0.000 0.369 77 S C -0.007 173.918 174.600 -1.125 0.000 0.987 77 S CA 1.009 58.406 58.200 -1.338 0.000 1.187 77 S CB -2.281 60.285 63.200 -1.058 0.000 0.914 77 S HN 0.778 nan 8.310 nan 0.000 0.480 78 T N 1.594 115.735 114.554 -0.689 0.000 2.807 78 T HA 0.702 5.052 4.350 0.000 0.000 0.279 78 T C 0.195 174.650 174.700 -0.408 0.000 0.993 78 T CA 0.060 61.854 62.100 -0.511 0.000 0.970 78 T CB 1.797 70.398 68.868 -0.445 0.000 0.950 78 T HN 0.549 nan 8.240 nan 0.000 0.441 79 A N 2.943 125.625 122.820 -0.231 0.000 2.312 79 A HA 0.820 5.140 4.320 0.000 0.000 0.328 79 A C -1.441 176.051 177.584 -0.152 0.000 1.158 79 A CA -0.530 51.515 52.037 0.013 0.000 0.821 79 A CB 0.488 19.586 19.000 0.162 0.000 1.170 79 A HN 0.787 nan 8.150 nan 0.000 0.490 80 Y N 0.107 120.623 120.300 0.360 0.000 2.536 80 Y HA 0.706 5.256 4.550 0.000 0.000 0.347 80 Y C 0.011 175.966 175.900 0.092 0.000 1.000 80 Y CA -0.835 57.403 58.100 0.231 0.000 1.051 80 Y CB 2.331 40.845 38.460 0.090 0.000 1.259 80 Y HN 0.662 nan 8.280 nan 0.000 0.468 81 M N 3.134 122.676 119.600 -0.096 0.000 2.224 81 M HA 0.299 4.779 4.480 0.000 0.000 0.281 81 M C -1.877 174.195 176.300 -0.379 0.000 1.025 81 M CA -0.419 54.541 55.300 -0.565 0.000 0.954 81 M CB 2.088 33.687 32.600 -1.669 0.000 1.639 81 M HN 0.852 nan 8.290 nan 0.000 0.461 82 Q N 4.364 124.010 119.800 -0.257 0.000 2.301 82 Q HA 0.678 5.018 4.340 0.000 0.000 0.267 82 Q C -2.138 173.725 176.000 -0.229 0.000 1.035 82 Q CA -0.680 54.994 55.803 -0.215 0.000 0.856 82 Q CB 2.379 31.036 28.738 -0.136 0.000 1.337 82 Q HN 0.851 nan 8.270 nan 0.000 0.450 83 L N 2.044 123.139 121.223 -0.213 0.000 2.333 83 L HA 0.376 4.717 4.340 0.000 0.000 0.280 83 L C -0.635 176.170 176.870 -0.109 0.000 1.004 83 L CA -0.479 54.264 54.840 -0.161 0.000 0.820 83 L CB 2.201 44.155 42.059 -0.174 0.000 1.247 83 L HN 0.615 nan 8.230 nan 0.000 0.416 84 S N 1.177 116.826 115.700 -0.086 0.000 2.499 84 S HA 0.227 4.698 4.470 0.000 0.000 0.275 84 S C 0.213 174.783 174.600 -0.050 0.000 1.257 84 S CA -0.680 57.480 58.200 -0.066 0.000 1.050 84 S CB 0.905 64.066 63.200 -0.066 0.000 0.937 84 S HN 0.745 nan 8.310 nan 0.000 0.490 85 S N 1.281 116.956 115.700 -0.042 0.000 3.272 85 S HA -0.111 4.359 4.470 0.000 0.000 0.355 85 S C -2.680 171.909 174.600 -0.019 0.000 0.875 85 S CA -0.621 57.562 58.200 -0.029 0.000 1.357 85 S CB -1.932 61.254 63.200 -0.024 0.000 1.069 85 S HN 0.587 nan 8.310 nan 0.000 0.561 86 P HA 0.291 nan 4.420 nan 0.000 0.271 86 P C 0.903 178.212 177.300 0.015 0.000 1.226 86 P CA -0.051 63.052 63.100 0.004 0.000 0.765 86 P CB 0.718 32.419 31.700 0.002 0.000 0.835 87 T N -0.884 113.686 114.554 0.027 0.000 2.867 87 T HA 0.201 4.551 4.350 0.000 0.000 0.286 87 T C 1.535 176.258 174.700 0.038 0.000 1.022 87 T CA -0.132 61.984 62.100 0.026 0.000 0.933 87 T CB -0.035 68.847 68.868 0.022 0.000 1.280 87 T HN 0.283 nan 8.240 nan 0.000 0.566 88 S N 0.423 116.143 115.700 0.034 0.000 2.383 88 S HA -0.224 4.247 4.470 0.000 0.000 0.229 88 S C 1.852 176.481 174.600 0.049 0.000 1.030 88 S CA 1.381 59.603 58.200 0.037 0.000 1.002 88 S CB -0.978 62.239 63.200 0.028 0.000 0.829 88 S HN 0.909 nan 8.310 nan 0.000 0.467 89 E N 1.909 122.142 120.200 0.054 0.000 2.153 89 E HA -0.207 4.144 4.350 0.000 0.000 0.194 89 E C 0.683 177.342 176.600 0.098 0.000 0.988 89 E CA 1.334 57.774 56.400 0.067 0.000 0.811 89 E CB -0.609 29.129 29.700 0.064 0.000 0.746 89 E HN 0.443 nan 8.360 nan 0.000 0.466 90 D N 1.320 121.795 120.400 0.124 0.000 2.378 90 D HA -0.010 4.630 4.640 0.000 0.000 0.227 90 D C -0.043 176.380 176.300 0.205 0.000 1.012 90 D CA 0.436 54.557 54.000 0.203 0.000 0.905 90 D CB -0.018 40.887 40.800 0.175 0.000 0.895 90 D HN 0.018 nan 8.370 nan 0.000 0.532 91 S N 0.536 116.307 115.700 0.119 0.000 2.465 91 S HA 0.528 4.999 4.470 0.000 0.000 0.280 91 S C 0.372 174.999 174.600 0.045 0.000 1.232 91 S CA -0.418 57.839 58.200 0.095 0.000 1.066 91 S CB 1.197 64.434 63.200 0.062 0.000 0.929 91 S HN 0.352 nan 8.310 nan 0.000 0.494 92 A N 3.324 126.144 122.820 0.001 0.000 2.809 92 A HA 0.756 5.076 4.320 0.000 0.000 0.310 92 A C -1.507 175.959 177.584 -0.197 0.000 1.138 92 A CA -0.700 51.243 52.037 -0.157 0.000 0.610 92 A CB 0.599 19.369 19.000 -0.383 0.000 1.432 92 A HN 0.536 nan 8.150 nan 0.000 0.597 93 V N 0.387 120.115 119.914 -0.310 0.000 2.495 93 V HA 0.578 4.698 4.120 0.000 0.000 0.298 93 V C -1.485 174.326 176.094 -0.472 0.000 1.031 93 V CA -0.300 61.829 62.300 -0.285 0.000 0.871 93 V CB 1.003 32.684 31.823 -0.236 0.000 0.988 93 V HN 0.653 nan 8.190 nan 0.000 0.432 94 Y N 3.216 123.434 120.300 -0.137 0.000 2.364 94 Y HA 0.633 5.183 4.550 0.000 0.000 0.340 94 Y C -0.644 175.256 175.900 0.000 0.000 0.975 94 Y CA -0.691 57.423 58.100 0.024 0.000 1.089 94 Y CB 1.728 40.248 38.460 0.100 0.000 1.192 94 Y HN 0.533 nan 8.280 nan 0.000 0.454 95 Y N 2.222 122.763 120.300 0.400 0.000 2.328 95 Y HA 0.438 4.989 4.550 0.000 0.000 0.337 95 Y C 0.060 175.897 175.900 -0.106 0.000 0.966 95 Y CA -1.445 56.767 58.100 0.186 0.000 1.136 95 Y CB 1.118 39.687 38.460 0.181 0.000 1.170 95 Y HN 0.734 nan 8.280 nan 0.000 0.470 96 c N 1.689 120.091 118.600 -0.331 0.000 2.350 96 c HA 0.926 5.496 4.570 0.000 0.000 0.348 96 c C 0.295 174.075 174.090 -0.518 0.000 1.260 96 c CA -0.515 55.329 56.329 -0.808 0.000 1.966 96 c CB -0.174 41.642 42.510 -1.158 0.000 2.380 96 c HN 0.939 nan 8.230 nan 0.000 0.535 97 T N 1.216 115.444 114.554 -0.544 0.000 2.909 97 T HA 0.568 4.918 4.350 0.000 0.000 0.299 97 T C -0.793 173.735 174.700 -0.287 0.000 1.073 97 T CA -0.607 61.143 62.100 -0.583 0.000 0.999 97 T CB 1.536 69.734 68.868 -1.116 0.000 1.098 97 T HN 1.065 nan 8.240 nan 0.000 0.477 98 R N 1.421 121.834 120.500 -0.145 0.000 2.486 98 R HA 0.304 4.644 4.340 0.000 0.000 0.286 98 R C -0.963 175.320 176.300 -0.029 0.000 0.999 98 R CA -0.476 55.585 56.100 -0.065 0.000 0.993 98 R CB 1.178 31.407 30.300 -0.118 0.000 1.084 98 R HN 0.841 nan 8.270 nan 0.000 0.487 99 D N 2.006 122.448 120.400 0.071 0.000 2.312 99 D HA -0.031 4.610 4.640 0.000 0.000 0.252 99 D C 0.411 176.779 176.300 0.112 0.000 1.150 99 D CA -0.228 53.818 54.000 0.077 0.000 0.870 99 D CB 1.181 42.062 40.800 0.136 0.000 1.153 99 D HN 0.565 nan 8.370 nan 0.000 0.457 100 D N 2.988 123.416 120.400 0.046 0.000 2.384 100 D HA -0.170 4.470 4.640 0.000 0.000 0.222 100 D C 0.116 176.355 176.300 -0.101 0.000 0.976 100 D CA 0.447 54.467 54.000 0.034 0.000 0.915 100 D CB 0.008 40.854 40.800 0.077 0.000 0.896 100 D HN 0.434 nan 8.370 nan 0.000 0.523 101 N N -1.857 116.757 118.700 -0.144 0.000 2.947 101 N HA -0.197 4.544 4.740 0.000 0.000 0.185 101 N C 0.079 175.290 175.510 -0.499 0.000 1.026 101 N CA 1.153 54.006 53.050 -0.328 0.000 1.028 101 N CB -1.428 36.774 38.487 -0.475 0.000 0.985 101 N HN 0.301 nan 8.380 nan 0.000 0.559 102 Y N -0.331 119.977 120.300 0.014 0.000 2.479 102 Y HA 0.460 5.011 4.550 0.000 0.000 0.283 102 Y C 2.144 177.994 175.900 -0.083 0.000 1.109 102 Y CA 1.099 59.180 58.100 -0.031 0.000 1.239 102 Y CB 0.116 38.562 38.460 -0.023 0.000 1.108 102 Y HN 0.240 nan 8.280 nan 0.000 0.548 103 G N -0.857 107.948 108.800 0.008 0.000 2.296 103 G HA2 -0.020 3.941 3.960 0.000 0.000 0.188 103 G HA3 -0.020 3.941 3.960 0.000 0.000 0.188 103 G C 0.379 175.237 174.900 -0.070 0.000 1.000 103 G CA -0.288 44.752 45.100 -0.099 0.000 0.672 103 G HN 0.543 nan 8.290 nan 0.000 0.483 104 A N 0.284 123.116 122.820 0.021 0.000 2.252 104 A HA 0.896 5.216 4.320 0.000 0.000 0.305 104 A C 0.208 177.802 177.584 0.016 0.000 1.097 104 A CA -0.196 51.852 52.037 0.019 0.000 0.849 104 A CB 0.502 19.535 19.000 0.055 0.000 1.142 104 A HN 0.477 nan 8.150 nan 0.000 0.499 105 M N 1.399 121.027 119.600 0.047 0.000 2.072 105 M HA 0.220 4.701 4.480 0.000 0.000 0.331 105 M C -0.425 175.932 176.300 0.097 0.000 1.004 105 M CA -0.512 54.789 55.300 0.002 0.000 0.952 105 M CB 1.519 33.988 32.600 -0.219 0.000 1.511 105 M HN 0.826 nan 8.290 nan 0.000 0.422 106 D N 1.376 121.770 120.400 -0.011 0.000 2.301 106 D HA -0.009 4.631 4.640 0.000 0.000 0.206 106 D C -0.297 175.709 176.300 -0.491 0.000 0.979 106 D CA 1.086 54.965 54.000 -0.201 0.000 0.874 106 D CB 0.044 40.681 40.800 -0.271 0.000 0.968 106 D HN 0.368 nan 8.370 nan 0.000 0.510 107 Y N -1.637 118.701 120.300 0.063 0.000 2.562 107 Y HA 0.500 5.050 4.550 0.000 0.000 0.343 107 Y C -0.232 175.779 175.900 0.186 0.000 1.025 107 Y CA -1.208 56.956 58.100 0.108 0.000 1.082 107 Y CB 1.910 40.365 38.460 -0.009 0.000 1.264 107 Y HN -0.125 nan 8.280 nan 0.000 0.478 108 W N 0.311 121.672 121.300 0.101 0.000 2.962 108 W HA 0.585 5.245 4.660 0.000 0.000 0.341 108 W C -0.129 176.449 176.519 0.098 0.000 1.155 108 W CA -1.066 56.314 57.345 0.059 0.000 1.165 108 W CB 2.296 31.755 29.460 -0.002 0.000 1.435 108 W HN 0.717 nan 8.180 nan 0.000 0.546 109 G N 0.924 109.898 108.800 0.291 0.000 2.535 109 G HA2 0.151 4.111 3.960 0.000 0.000 0.303 109 G HA3 0.151 4.111 3.960 0.000 0.000 0.303 109 G C 0.687 175.796 174.900 0.349 0.000 1.237 109 G CA -0.135 45.099 45.100 0.225 0.000 0.986 109 G HN 0.471 nan 8.290 nan 0.000 0.494 110 Q N -0.439 119.500 119.800 0.230 0.000 2.079 110 Q HA 0.234 4.574 4.340 0.000 0.000 0.200 110 Q C 0.871 177.017 176.000 0.243 0.000 0.974 110 Q CA 1.434 57.372 55.803 0.225 0.000 0.840 110 Q CB -0.381 28.434 28.738 0.129 0.000 0.898 110 Q HN 1.794 nan 8.270 nan 0.000 0.430 111 G N -0.470 108.399 108.800 0.115 0.000 2.428 111 G HA2 0.015 3.976 3.960 0.000 0.000 0.681 111 G HA3 0.015 3.976 3.960 0.000 0.000 0.681 111 G C -1.172 173.700 174.900 -0.048 0.000 1.340 111 G CA -0.340 44.658 45.100 -0.170 0.000 0.915 111 G HN 0.169 nan 8.290 nan 0.000 0.645 112 T N 1.515 116.044 114.554 -0.042 0.000 2.890 112 T HA 0.607 4.957 4.350 0.000 0.000 0.295 112 T C 0.165 174.909 174.700 0.072 0.000 0.993 112 T CA -0.248 61.890 62.100 0.063 0.000 0.979 112 T CB 1.494 70.451 68.868 0.149 0.000 0.967 112 T HN 0.740 nan 8.240 nan 0.000 0.441 113 T N 3.248 117.832 114.554 0.050 0.000 2.779 113 T HA 0.355 4.705 4.350 0.000 0.000 0.296 113 T C 0.130 174.887 174.700 0.094 0.000 0.938 113 T CA -0.286 61.847 62.100 0.056 0.000 1.119 113 T CB 0.341 69.229 68.868 0.033 0.000 0.891 113 T HN 0.311 nan 8.240 nan 0.000 0.526 114 V N 5.094 125.094 119.914 0.144 0.000 2.334 114 V HA 0.307 4.427 4.120 0.000 0.000 0.281 114 V C 0.311 176.470 176.094 0.108 0.000 1.016 114 V CA -0.812 61.573 62.300 0.142 0.000 0.832 114 V CB 1.501 33.460 31.823 0.227 0.000 0.999 114 V HN 0.971 nan 8.190 nan 0.000 0.439 115 T N 4.811 119.405 114.554 0.067 0.000 2.781 115 T HA 0.529 4.879 4.350 0.000 0.000 0.305 115 T C 0.159 174.885 174.700 0.044 0.000 1.001 115 T CA -0.339 61.792 62.100 0.052 0.000 0.950 115 T CB 1.135 70.026 68.868 0.038 0.000 0.955 115 T HN 0.293 nan 8.240 nan 0.000 0.471 116 V N 0.000 119.943 119.914 0.048 0.000 2.409 116 V HA 0.000 4.120 4.120 0.000 0.000 0.244 116 V CA 0.000 62.321 62.300 0.036 0.000 1.235 116 V CB 0.000 31.848 31.823 0.042 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556