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 1kxv_1_C DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGT VPAGGSLRLS cAASGNTLcT YDMSWYRRAP GKGRDFVSGI DATA SEQUENCE DNDGTTTYVD SVAGRFTISQ GNAKNTAYLQ MDSLKPDDTA MYYcKPSLRY DATA SEQUENCE GLPGcPIIPW GQGTQVTVS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.065 176.094 -0.049 0.000 1.182 2 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 Q N 3.961 123.721 119.800 -0.067 0.000 2.397 3 Q HA 0.870 5.204 4.340 -0.010 0.000 0.275 3 Q C -1.643 174.295 176.000 -0.104 0.000 1.090 3 Q CA -0.987 54.774 55.803 -0.070 0.000 0.809 3 Q CB 3.023 31.738 28.738 -0.037 0.000 1.362 3 Q HN 0.616 nan 8.270 nan 0.000 0.431 4 L N 2.779 123.940 121.223 -0.102 0.000 2.276 4 L HA 0.512 4.846 4.340 -0.010 0.000 0.286 4 L C -1.467 175.370 176.870 -0.056 0.000 1.061 4 L CA -0.270 54.503 54.840 -0.113 0.000 0.807 4 L CB 1.562 43.554 42.059 -0.112 0.000 1.177 4 L HN 0.626 nan 8.230 nan 0.000 0.429 5 V N 5.445 125.329 119.914 -0.049 0.000 2.407 5 V HA 0.512 4.626 4.120 -0.010 0.000 0.291 5 V C -0.411 175.690 176.094 0.012 0.000 1.018 5 V CA -0.691 61.603 62.300 -0.011 0.000 0.842 5 V CB 1.416 33.235 31.823 -0.007 0.000 0.996 5 V HN 0.765 nan 8.190 nan 0.000 0.426 6 E N 3.352 123.577 120.200 0.042 0.000 2.199 6 E HA 0.767 5.111 4.350 -0.010 0.000 0.269 6 E C -0.678 175.978 176.600 0.093 0.000 0.899 6 E CA -0.475 55.980 56.400 0.091 0.000 0.772 6 E CB 2.569 32.334 29.700 0.109 0.000 1.155 6 E HN 0.751 nan 8.360 nan 0.000 0.408 7 S N -0.377 115.397 115.700 0.124 0.000 2.656 7 S HA 0.765 5.229 4.470 -0.010 0.000 0.273 7 S C 0.567 175.208 174.600 0.067 0.000 1.168 7 S CA -0.210 58.039 58.200 0.082 0.000 0.817 7 S CB 1.768 65.009 63.200 0.068 0.000 1.146 7 S HN 0.814 nan 8.310 nan 0.000 0.475 8 G N -0.573 108.237 108.800 0.017 0.000 2.201 8 G HA2 0.063 4.017 3.960 -0.010 0.000 0.212 8 G HA3 0.063 4.017 3.960 -0.010 0.000 0.212 8 G C 0.663 175.516 174.900 -0.079 0.000 0.994 8 G CA 0.070 45.150 45.100 -0.033 0.000 0.644 8 G HN 1.547 nan 8.290 nan 0.000 0.508 9 G N -0.075 108.689 108.800 -0.060 0.000 2.614 9 G HA2 0.678 4.632 3.960 -0.010 0.000 0.239 9 G HA3 0.678 4.632 3.960 -0.010 0.000 0.239 9 G C 0.593 175.450 174.900 -0.072 0.000 1.240 9 G CA 0.943 45.995 45.100 -0.081 0.000 0.842 9 G HN 1.650 nan 8.290 nan 0.000 0.584 10 G N -1.441 107.313 108.800 -0.077 0.000 2.340 10 G HA2 0.529 4.483 3.960 -0.010 0.000 0.299 10 G HA3 0.529 4.483 3.960 -0.010 0.000 0.299 10 G C -1.143 173.725 174.900 -0.053 0.000 1.291 10 G CA -0.350 44.715 45.100 -0.059 0.000 0.841 10 G HN 0.805 nan 8.290 nan 0.000 0.500 11 T N -0.017 114.512 114.554 -0.042 0.000 2.809 11 T HA 0.669 5.013 4.350 -0.010 0.000 0.284 11 T C -0.876 173.802 174.700 -0.036 0.000 0.992 11 T CA -0.396 61.684 62.100 -0.032 0.000 0.957 11 T CB 1.440 70.297 68.868 -0.019 0.000 0.942 11 T HN 1.239 nan 8.240 nan 0.000 0.439 12 V N 4.582 124.474 119.914 -0.038 0.000 3.102 12 V HA 0.800 4.914 4.120 -0.010 0.000 0.312 12 V C -2.724 173.355 176.094 -0.025 0.000 1.135 12 V CA -2.762 59.516 62.300 -0.037 0.000 1.022 12 V CB 2.726 34.517 31.823 -0.054 0.000 1.056 12 V HN 0.569 nan 8.190 nan 0.000 0.436 13 P HA 0.411 nan 4.420 nan 0.000 0.278 13 P C -0.891 176.402 177.300 -0.011 0.000 1.258 13 P CA -0.263 62.829 63.100 -0.013 0.000 0.811 13 P CB 0.816 32.508 31.700 -0.013 0.000 1.063 14 A N 1.062 123.880 122.820 -0.003 0.000 2.587 14 A HA 0.360 4.674 4.320 -0.010 0.000 0.235 14 A C 1.495 179.077 177.584 -0.003 0.000 1.044 14 A CA 1.158 53.196 52.037 0.002 0.000 0.754 14 A CB -1.665 17.338 19.000 0.005 0.000 0.968 14 A HN 0.894 nan 8.150 nan 0.000 0.509 15 G N 1.316 110.115 108.800 -0.001 0.000 2.241 15 G HA2 -0.016 3.938 3.960 -0.010 0.000 0.244 15 G HA3 -0.016 3.938 3.960 -0.010 0.000 0.244 15 G C 1.054 175.944 174.900 -0.016 0.000 0.998 15 G CA 0.586 45.682 45.100 -0.006 0.000 0.621 15 G HN 1.978 nan 8.290 nan 0.000 0.519 16 G N -0.352 108.434 108.800 -0.024 0.000 2.553 16 G HA2 0.602 4.556 3.960 -0.010 0.000 0.278 16 G HA3 0.602 4.556 3.960 -0.010 0.000 0.278 16 G C 0.019 174.884 174.900 -0.059 0.000 1.349 16 G CA 0.796 45.871 45.100 -0.041 0.000 1.037 16 G HN 1.034 nan 8.290 nan 0.000 0.508 17 S N -1.621 114.029 115.700 -0.083 0.000 2.599 17 S HA 0.759 5.223 4.470 -0.010 0.000 0.287 17 S C -0.831 173.676 174.600 -0.154 0.000 1.105 17 S CA -0.425 57.701 58.200 -0.123 0.000 0.899 17 S CB 1.745 64.875 63.200 -0.117 0.000 1.100 17 S HN 0.480 nan 8.310 nan 0.000 0.482 18 L N 1.161 122.253 121.223 -0.220 0.000 2.540 18 L HA 0.624 4.958 4.340 -0.010 0.000 0.256 18 L C -0.806 175.884 176.870 -0.300 0.000 1.001 18 L CA -0.677 54.019 54.840 -0.240 0.000 0.843 18 L CB 2.471 44.369 42.059 -0.269 0.000 1.436 18 L HN 0.548 nan 8.230 nan 0.000 0.410 19 R N 2.075 122.417 120.500 -0.263 0.000 2.483 19 R HA 0.630 4.964 4.340 -0.010 0.000 0.303 19 R C -1.623 174.545 176.300 -0.219 0.000 0.987 19 R CA -0.549 55.383 56.100 -0.279 0.000 0.881 19 R CB 1.184 31.323 30.300 -0.268 0.000 1.177 19 R HN 0.549 nan 8.270 nan 0.000 0.451 20 L N 2.376 123.418 121.223 -0.301 0.000 2.399 20 L HA 0.455 4.789 4.340 -0.010 0.000 0.266 20 L C 0.024 176.966 176.870 0.121 0.000 1.114 20 L CA -0.558 54.185 54.840 -0.162 0.000 0.804 20 L CB 1.773 43.605 42.059 -0.377 0.000 1.146 20 L HN 0.612 nan 8.230 nan 0.000 0.451 21 S N 0.454 116.343 115.700 0.316 0.000 2.526 21 S HA 0.532 4.996 4.470 -0.010 0.000 0.293 21 S C -1.180 173.655 174.600 0.392 0.000 1.092 21 S CA -0.543 57.900 58.200 0.405 0.000 0.980 21 S CB 2.041 65.421 63.200 0.300 0.000 1.048 21 S HN 0.696 nan 8.310 nan 0.000 0.483 22 c N 2.819 121.575 118.600 0.261 0.000 2.609 22 c HA 0.914 5.478 4.570 -0.010 0.000 0.313 22 c C -0.716 173.334 174.090 -0.067 0.000 1.175 22 c CA -0.142 56.202 56.329 0.024 0.000 1.434 22 c CB -0.003 42.318 42.510 -0.316 0.000 2.005 22 c HN 1.025 nan 8.230 nan 0.000 0.471 23 A N 3.607 126.377 122.820 -0.084 0.000 2.486 23 A HA 0.901 5.215 4.320 -0.010 0.000 0.300 23 A C -0.683 176.822 177.584 -0.132 0.000 1.048 23 A CA 0.049 52.029 52.037 -0.095 0.000 0.696 23 A CB 1.387 20.352 19.000 -0.059 0.000 1.278 23 A HN 2.043 nan 8.150 nan 0.000 0.405 24 A N 1.937 124.664 122.820 -0.155 0.000 2.842 24 A HA 0.645 4.959 4.320 -0.010 0.000 0.339 24 A C 0.218 177.729 177.584 -0.122 0.000 1.177 24 A CA 0.243 52.125 52.037 -0.258 0.000 0.797 24 A CB -0.358 18.281 19.000 -0.601 0.000 1.094 24 A HN 1.841 nan 8.150 nan 0.000 0.474 25 S N 0.266 115.921 115.700 -0.075 0.000 2.690 25 S HA 0.831 5.295 4.470 -0.010 0.000 0.291 25 S C 0.806 175.402 174.600 -0.006 0.000 1.138 25 S CA 0.211 58.399 58.200 -0.019 0.000 1.013 25 S CB 1.665 64.855 63.200 -0.017 0.000 1.053 25 S HN 2.128 nan 8.310 nan 0.000 0.539 26 G N 0.658 109.468 108.800 0.016 0.000 2.260 26 G HA2 -0.128 3.826 3.960 -0.010 0.000 0.179 26 G HA3 -0.128 3.826 3.960 -0.010 0.000 0.179 26 G C -0.199 174.721 174.900 0.034 0.000 1.002 26 G CA -0.110 45.001 45.100 0.019 0.000 0.677 26 G HN 1.084 nan 8.290 nan 0.000 0.486 27 N N 0.114 118.847 118.700 0.055 0.000 2.932 27 N HA 0.306 5.040 4.740 -0.010 0.000 0.242 27 N C 1.262 176.811 175.510 0.065 0.000 1.351 27 N CA 0.557 53.640 53.050 0.056 0.000 0.785 27 N CB 0.493 39.020 38.487 0.066 0.000 1.501 27 N HN 0.190 nan 8.380 nan 0.000 0.584 28 T N 0.193 114.773 114.554 0.043 0.000 3.051 28 T HA -0.115 4.229 4.350 -0.010 0.000 0.269 28 T C 1.549 176.264 174.700 0.025 0.000 1.127 28 T CA 0.482 62.604 62.100 0.038 0.000 1.107 28 T CB -0.011 68.871 68.868 0.024 0.000 0.898 28 T HN 0.379 nan 8.240 nan 0.000 0.517 29 L N 1.094 122.327 121.223 0.016 0.000 2.240 29 L HA 0.319 4.653 4.340 -0.010 0.000 0.211 29 L C 1.036 177.899 176.870 -0.012 0.000 1.106 29 L CA 0.148 54.986 54.840 -0.003 0.000 0.793 29 L CB -0.510 41.544 42.059 -0.008 0.000 0.927 29 L HN 0.370 nan 8.230 nan 0.000 0.446 30 c N 0.066 118.661 118.600 -0.008 0.000 2.657 30 c HA 0.463 5.027 4.570 -0.010 0.000 0.404 30 c C 0.637 174.655 174.090 -0.120 0.000 1.291 30 c CA -0.549 55.724 56.329 -0.094 0.000 2.218 30 c CB 0.108 42.564 42.510 -0.090 0.000 2.687 30 c HN 0.430 nan 8.230 nan 0.000 0.634 31 T N 1.740 116.137 114.554 -0.262 0.000 2.881 31 T HA 0.451 4.795 4.350 -0.010 0.000 0.291 31 T C -1.231 173.224 174.700 -0.408 0.000 0.990 31 T CA -0.085 61.916 62.100 -0.165 0.000 0.976 31 T CB 0.403 69.308 68.868 0.062 0.000 0.970 31 T HN 0.518 nan 8.240 nan 0.000 0.438 32 Y N 1.473 121.755 120.300 -0.030 0.000 2.364 32 Y HA 0.420 4.967 4.550 -0.005 0.000 0.340 32 Y C 0.439 176.294 175.900 -0.074 0.000 0.975 32 Y CA -1.103 56.956 58.100 -0.069 0.000 1.089 32 Y CB 1.200 39.614 38.460 -0.078 0.000 1.192 32 Y HN 0.506 nan 8.280 nan 0.000 0.454 33 D N 3.518 123.942 120.400 0.040 0.000 2.264 33 D HA 0.360 4.994 4.640 -0.010 0.000 0.249 33 D C -0.336 175.973 176.300 0.014 0.000 1.070 33 D CA -0.002 54.001 54.000 0.006 0.000 0.912 33 D CB 1.190 41.972 40.800 -0.031 0.000 1.193 33 D HN 0.355 nan 8.370 nan 0.000 0.427 34 M N 0.894 120.494 119.600 0.001 0.000 2.321 34 M HA 0.323 4.797 4.480 -0.010 0.000 0.315 34 M C -0.828 175.470 176.300 -0.003 0.000 1.052 34 M CA -0.651 54.609 55.300 -0.068 0.000 0.936 34 M CB 1.584 34.102 32.600 -0.137 0.000 1.639 34 M HN 0.087 nan 8.290 nan 0.000 0.433 35 S N 2.228 117.922 115.700 -0.010 0.000 2.614 35 S HA 0.575 5.039 4.470 -0.010 0.000 0.288 35 S C -1.370 173.313 174.600 0.139 0.000 1.137 35 S CA -0.847 57.453 58.200 0.167 0.000 0.992 35 S CB 1.860 65.301 63.200 0.402 0.000 1.026 35 S HN 0.618 nan 8.310 nan 0.000 0.486 36 W N 2.576 123.909 121.300 0.056 0.000 2.417 36 W HA 0.516 5.171 4.660 -0.008 0.000 0.317 36 W C -1.092 175.433 176.519 0.009 0.000 1.121 36 W CA -0.382 57.055 57.345 0.154 0.000 1.208 36 W CB 1.158 30.701 29.460 0.138 0.000 1.253 36 W HN 0.631 nan 8.180 nan 0.000 0.533 37 Y N 1.444 121.974 120.300 0.382 0.000 2.598 37 Y HA 0.520 5.063 4.550 -0.011 0.000 0.340 37 Y C 0.246 176.246 175.900 0.167 0.000 1.038 37 Y CA -1.272 56.981 58.100 0.254 0.000 1.100 37 Y CB 1.932 40.605 38.460 0.354 0.000 1.281 37 Y HN 0.330 nan 8.280 nan 0.000 0.488 38 R N 0.821 121.399 120.500 0.130 0.000 2.698 38 R HA 0.772 5.106 4.340 -0.010 0.000 0.275 38 R C -1.646 174.642 176.300 -0.020 0.000 1.001 38 R CA -1.178 54.816 56.100 -0.177 0.000 0.896 38 R CB 2.417 32.200 30.300 -0.862 0.000 1.218 38 R HN 0.747 nan 8.270 nan 0.000 0.462 39 R N 2.180 122.693 120.500 0.023 0.000 2.435 39 R HA 0.515 4.849 4.340 -0.010 0.000 0.308 39 R C -1.237 175.080 176.300 0.029 0.000 0.975 39 R CA -0.345 55.781 56.100 0.043 0.000 0.867 39 R CB 1.886 32.239 30.300 0.088 0.000 1.171 39 R HN 0.851 nan 8.270 nan 0.000 0.470 40 A N 5.375 128.202 122.820 0.012 0.000 2.302 40 A HA 0.529 4.843 4.320 -0.010 0.000 0.285 40 A C -2.201 175.396 177.584 0.023 0.000 1.105 40 A CA -1.674 50.377 52.037 0.023 0.000 0.816 40 A CB 0.209 19.221 19.000 0.021 0.000 1.067 40 A HN 0.622 nan 8.150 nan 0.000 0.489 41 P HA 0.097 nan 4.420 nan 0.000 0.264 41 P C 0.865 178.172 177.300 0.012 0.000 1.183 41 P CA 1.616 64.728 63.100 0.019 0.000 0.763 41 P CB 0.655 32.367 31.700 0.020 0.000 0.807 42 G N 1.751 110.554 108.800 0.005 0.000 2.184 42 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.264 42 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.264 42 G C 0.259 175.160 174.900 0.001 0.000 0.975 42 G CA 0.299 45.400 45.100 0.002 0.000 0.642 42 G HN 0.596 nan 8.290 nan 0.000 0.536 43 K N 0.206 120.607 120.400 0.002 0.000 2.303 43 K HA 0.723 5.037 4.320 -0.010 0.000 0.233 43 K C 0.877 177.473 176.600 -0.006 0.000 1.046 43 K CA -0.028 56.261 56.287 0.002 0.000 0.895 43 K CB 0.807 33.312 32.500 0.008 0.000 1.220 43 K HN 0.328 nan 8.250 nan 0.000 0.470 44 G N 0.043 108.842 108.800 -0.001 0.000 2.537 44 G HA2 0.368 4.322 3.960 -0.010 0.000 0.297 44 G HA3 0.368 4.322 3.960 -0.010 0.000 0.297 44 G C -0.813 174.082 174.900 -0.009 0.000 1.310 44 G CA -0.505 44.586 45.100 -0.015 0.000 1.027 44 G HN 0.394 nan 8.290 nan 0.000 0.505 45 R N 0.497 120.971 120.500 -0.043 0.000 2.205 45 R HA 0.295 4.629 4.340 -0.010 0.000 0.342 45 R C -1.147 175.268 176.300 0.191 0.000 1.058 45 R CA -0.353 55.729 56.100 -0.029 0.000 0.904 45 R CB 0.063 30.173 30.300 -0.317 0.000 1.089 45 R HN 0.335 nan 8.270 nan 0.000 0.471 46 D N 3.792 124.339 120.400 0.244 0.000 2.198 46 D HA 0.093 4.727 4.640 -0.010 0.000 0.247 46 D C -0.650 175.785 176.300 0.225 0.000 1.010 46 D CA -0.445 53.721 54.000 0.275 0.000 0.880 46 D CB 1.019 41.895 40.800 0.125 0.000 1.209 46 D HN 0.344 nan 8.370 nan 0.000 0.451 47 F N 1.500 121.358 119.950 -0.154 0.000 2.471 47 F HA 0.138 4.659 4.527 -0.010 0.000 0.353 47 F C 0.622 176.312 175.800 -0.183 0.000 1.113 47 F CA 0.203 57.854 58.000 -0.582 0.000 1.262 47 F CB 0.668 39.322 39.000 -0.576 0.000 1.146 47 F HN 0.082 nan 8.300 nan 0.000 0.578 48 V N 2.595 121.922 119.914 -0.978 0.000 3.250 48 V HA 0.247 4.361 4.120 -0.010 0.000 0.240 48 V C -0.260 175.446 176.094 -0.647 0.000 1.275 48 V CA 0.558 62.546 62.300 -0.521 0.000 1.206 48 V CB 0.470 32.240 31.823 -0.089 0.000 0.976 48 V HN 0.764 nan 8.190 nan 0.000 0.467 49 S N -1.005 114.122 115.700 -0.955 0.000 2.537 49 S HA 0.747 5.210 4.470 -0.010 0.000 0.271 49 S C -0.366 174.110 174.600 -0.207 0.000 1.148 49 S CA -0.122 57.839 58.200 -0.398 0.000 0.868 49 S CB 2.164 65.404 63.200 0.067 0.000 1.115 49 S HN 0.570 nan 8.310 nan 0.000 0.461 50 G N 0.431 109.280 108.800 0.080 0.000 2.692 50 G HA2 0.805 4.759 3.960 -0.010 0.000 0.291 50 G HA3 0.805 4.759 3.960 -0.010 0.000 0.291 50 G C -1.966 172.984 174.900 0.084 0.000 1.423 50 G CA -0.598 44.630 45.100 0.213 0.000 0.843 50 G HN 0.807 nan 8.290 nan 0.000 0.486 51 I N 0.750 121.377 120.570 0.096 0.000 2.722 51 I HA 0.395 4.559 4.170 -0.010 0.000 0.292 51 I C -1.375 174.769 176.117 0.044 0.000 1.267 51 I CA -0.944 60.388 61.300 0.054 0.000 1.036 51 I CB 2.342 40.385 38.000 0.073 0.000 1.281 51 I HN 0.749 nan 8.210 nan 0.000 0.423 52 D N 4.302 124.716 120.400 0.025 0.000 2.549 52 D HA 0.209 4.843 4.640 -0.010 0.000 0.270 52 D C 0.325 176.634 176.300 0.015 0.000 1.181 52 D CA -0.358 53.646 54.000 0.007 0.000 1.070 52 D CB 0.567 41.357 40.800 -0.016 0.000 1.154 52 D HN 0.472 nan 8.370 nan 0.000 0.602 53 N N -0.953 117.749 118.700 0.002 0.000 2.364 53 N HA -0.102 4.632 4.740 -0.010 0.000 0.183 53 N C 0.184 175.716 175.510 0.035 0.000 1.022 53 N CA 0.805 53.869 53.050 0.023 0.000 0.883 53 N CB -0.033 38.471 38.487 0.030 0.000 0.965 53 N HN 0.320 nan 8.380 nan 0.000 0.438 54 D N -1.262 119.156 120.400 0.030 0.000 2.328 54 D HA 0.178 4.812 4.640 -0.010 0.000 0.221 54 D C 1.055 177.376 176.300 0.036 0.000 1.072 54 D CA 0.497 54.517 54.000 0.034 0.000 0.850 54 D CB -0.041 40.778 40.800 0.030 0.000 0.922 54 D HN 0.308 nan 8.370 nan 0.000 0.516 55 G N 0.991 109.814 108.800 0.038 0.000 2.159 55 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.256 55 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.256 55 G C 0.480 175.406 174.900 0.044 0.000 0.977 55 G CA 0.324 45.452 45.100 0.046 0.000 0.652 55 G HN 0.297 nan 8.290 nan 0.000 0.531 56 T N 2.216 116.790 114.554 0.032 0.000 2.779 56 T HA 0.502 4.845 4.350 -0.010 0.000 0.296 56 T C 0.820 175.530 174.700 0.016 0.000 0.938 56 T CA 0.625 62.742 62.100 0.028 0.000 1.119 56 T CB 1.299 70.177 68.868 0.017 0.000 0.891 56 T HN 0.887 nan 8.240 nan 0.000 0.526 57 T N 0.683 115.245 114.554 0.013 0.000 2.928 57 T HA 0.649 4.993 4.350 -0.010 0.000 0.284 57 T C -0.258 174.389 174.700 -0.088 0.000 1.008 57 T CA -0.783 61.276 62.100 -0.068 0.000 1.057 57 T CB 1.333 70.157 68.868 -0.073 0.000 1.018 57 T HN 0.417 nan 8.240 nan 0.000 0.493 58 T N 2.284 116.725 114.554 -0.189 0.000 2.928 58 T HA 0.531 4.875 4.350 -0.010 0.000 0.296 58 T C -1.639 172.986 174.700 -0.125 0.000 1.000 58 T CA -0.437 61.637 62.100 -0.043 0.000 0.989 58 T CB 0.606 69.513 68.868 0.066 0.000 1.005 58 T HN 0.628 nan 8.240 nan 0.000 0.442 59 Y N 0.716 121.138 120.300 0.203 0.000 2.499 59 Y HA 0.627 5.172 4.550 -0.009 0.000 0.347 59 Y C 0.271 176.266 175.900 0.158 0.000 0.987 59 Y CA -1.098 57.099 58.100 0.163 0.000 1.044 59 Y CB 1.417 39.922 38.460 0.075 0.000 1.245 59 Y HN 0.422 nan 8.280 nan 0.000 0.461 60 V N 2.666 122.749 119.914 0.283 0.000 2.924 60 V HA 0.005 4.119 4.120 -0.010 0.000 0.305 60 V C 0.494 176.638 176.094 0.084 0.000 1.073 60 V CA 0.150 62.558 62.300 0.179 0.000 1.098 60 V CB 1.116 33.010 31.823 0.120 0.000 1.000 60 V HN 0.908 nan 8.190 nan 0.000 0.484 61 D N 2.264 122.696 120.400 0.053 0.000 2.182 61 D HA -0.135 4.499 4.640 -0.010 0.000 0.201 61 D C 2.186 178.459 176.300 -0.046 0.000 0.986 61 D CA 1.851 55.857 54.000 0.010 0.000 0.847 61 D CB -0.043 40.764 40.800 0.012 0.000 0.942 61 D HN 0.818 nan 8.370 nan 0.000 0.467 62 S N -0.136 115.527 115.700 -0.062 0.000 2.474 62 S HA -0.110 4.354 4.470 -0.010 0.000 0.235 62 S C 1.888 176.359 174.600 -0.215 0.000 0.997 62 S CA 1.062 59.197 58.200 -0.108 0.000 0.949 62 S CB -0.271 62.875 63.200 -0.090 0.000 0.766 62 S HN 0.241 nan 8.310 nan 0.000 0.517 63 V N -2.426 117.308 119.914 -0.300 0.000 3.528 63 V HA 0.677 4.791 4.120 -0.010 0.000 0.294 63 V C 0.767 176.639 176.094 -0.370 0.000 1.404 63 V CA -0.400 61.557 62.300 -0.571 0.000 1.065 63 V CB -0.844 30.262 31.823 -1.195 0.000 0.904 63 V HN 0.531 nan 8.190 nan 0.000 0.435 64 A N 1.073 123.756 122.820 -0.228 0.000 2.546 64 A HA 0.477 4.791 4.320 -0.010 0.000 0.243 64 A C 1.744 179.199 177.584 -0.214 0.000 1.063 64 A CA 0.995 52.885 52.037 -0.245 0.000 0.757 64 A CB -0.734 18.194 19.000 -0.121 0.000 0.991 64 A HN 2.039 nan 8.150 nan 0.000 0.503 65 G N 2.104 110.749 108.800 -0.258 0.000 2.234 65 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.260 65 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.260 65 G C 1.074 175.917 174.900 -0.096 0.000 0.987 65 G CA 0.937 45.946 45.100 -0.152 0.000 0.625 65 G HN 0.831 nan 8.290 nan 0.000 0.532 66 R N -1.455 118.999 120.500 -0.077 0.000 2.257 66 R HA 0.372 4.705 4.340 -0.010 0.000 0.195 66 R C 0.157 176.617 176.300 0.265 0.000 0.921 66 R CA 0.151 56.289 56.100 0.063 0.000 1.069 66 R CB 0.361 30.704 30.300 0.071 0.000 1.115 66 R HN 0.252 nan 8.270 nan 0.000 0.571 67 F N 0.976 120.839 119.950 -0.145 0.000 2.422 67 F HA 0.388 4.909 4.527 -0.011 0.000 0.333 67 F C 0.128 175.866 175.800 -0.103 0.000 1.095 67 F CA -0.899 57.047 58.000 -0.090 0.000 1.038 67 F CB 1.994 40.997 39.000 0.005 0.000 1.156 67 F HN -0.290 nan 8.300 nan 0.000 0.483 68 T N 4.628 119.293 114.554 0.185 0.000 2.890 68 T HA 0.470 4.814 4.350 -0.010 0.000 0.295 68 T C -0.612 174.243 174.700 0.258 0.000 0.993 68 T CA -0.380 61.854 62.100 0.224 0.000 0.979 68 T CB 1.332 70.257 68.868 0.096 0.000 0.967 68 T HN 0.487 nan 8.240 nan 0.000 0.441 69 I N 3.608 124.418 120.570 0.399 0.000 2.392 69 I HA 0.697 4.861 4.170 -0.010 0.000 0.295 69 I C -0.129 176.116 176.117 0.214 0.000 0.985 69 I CA 0.007 61.450 61.300 0.239 0.000 1.221 69 I CB 0.854 38.962 38.000 0.179 0.000 1.366 69 I HN 0.797 nan 8.210 nan 0.000 0.467 70 S N 5.316 121.147 115.700 0.217 0.000 2.607 70 S HA 0.340 4.803 4.470 -0.010 0.000 0.273 70 S C -0.979 173.725 174.600 0.172 0.000 1.148 70 S CA -0.893 57.421 58.200 0.189 0.000 0.833 70 S CB 1.514 64.832 63.200 0.196 0.000 1.130 70 S HN 0.759 nan 8.310 nan 0.000 0.470 71 Q N 0.886 120.757 119.800 0.119 0.000 2.304 71 Q HA 0.527 4.861 4.340 -0.010 0.000 0.260 71 Q C 0.600 176.622 176.000 0.037 0.000 0.965 71 Q CA -0.257 55.584 55.803 0.062 0.000 0.898 71 Q CB 0.428 29.198 28.738 0.054 0.000 1.196 71 Q HN 0.933 nan 8.270 nan 0.000 0.402 72 G N 2.705 111.439 108.800 -0.109 0.000 2.489 72 G HA2 -0.071 3.883 3.960 -0.010 0.000 0.271 72 G HA3 -0.071 3.883 3.960 -0.010 0.000 0.271 72 G C 0.643 175.498 174.900 -0.076 0.000 1.427 72 G CA -0.001 44.922 45.100 -0.295 0.000 1.057 72 G HN 0.957 nan 8.290 nan 0.000 0.532 73 N N -0.118 118.539 118.700 -0.071 0.000 2.132 73 N HA 0.014 4.748 4.740 -0.010 0.000 0.191 73 N C 0.617 176.133 175.510 0.009 0.000 1.015 73 N CA 1.775 54.839 53.050 0.023 0.000 0.864 73 N CB -0.343 38.167 38.487 0.038 0.000 1.006 73 N HN 0.783 nan 8.380 nan 0.000 0.430 74 A N -1.155 121.655 122.820 -0.018 0.000 2.567 74 A HA 0.506 4.820 4.320 -0.010 0.000 0.289 74 A C -0.768 176.814 177.584 -0.003 0.000 1.177 74 A CA -0.876 51.160 52.037 -0.001 0.000 0.694 74 A CB 0.831 19.833 19.000 0.003 0.000 1.292 74 A HN 0.198 nan 8.150 nan 0.000 0.425 75 K N 0.420 120.828 120.400 0.013 0.000 2.542 75 K HA -0.012 4.302 4.320 -0.010 0.000 0.276 75 K C -0.208 176.408 176.600 0.026 0.000 0.963 75 K CA 1.012 57.313 56.287 0.025 0.000 0.975 75 K CB -0.050 32.470 32.500 0.034 0.000 0.901 75 K HN 0.647 nan 8.250 nan 0.000 0.506 76 N N 0.708 119.435 118.700 0.044 0.000 2.725 76 N HA -0.169 4.565 4.740 -0.010 0.000 0.249 76 N C -1.094 174.411 175.510 -0.010 0.000 1.103 76 N CA 1.662 54.748 53.050 0.060 0.000 0.707 76 N CB -1.704 36.858 38.487 0.125 0.000 1.043 76 N HN 0.825 nan 8.380 nan 0.000 0.553 77 T N -3.473 111.057 114.554 -0.041 0.000 2.909 77 T HA 0.900 5.244 4.350 -0.010 0.000 0.299 77 T C -0.459 174.172 174.700 -0.114 0.000 1.073 77 T CA -0.193 61.844 62.100 -0.105 0.000 0.999 77 T CB 3.054 71.835 68.868 -0.145 0.000 1.098 77 T HN 0.440 nan 8.240 nan 0.000 0.477 78 A N 1.261 124.006 122.820 -0.125 0.000 2.606 78 A HA 0.791 5.105 4.320 -0.010 0.000 0.293 78 A C -2.193 175.448 177.584 0.096 0.000 1.082 78 A CA -0.984 51.060 52.037 0.011 0.000 0.685 78 A CB 1.247 20.350 19.000 0.172 0.000 1.284 78 A HN 0.780 nan 8.150 nan 0.000 0.408 79 Y N -0.552 119.918 120.300 0.283 0.000 2.499 79 Y HA 0.673 5.218 4.550 -0.009 0.000 0.347 79 Y C -0.524 175.331 175.900 -0.076 0.000 0.987 79 Y CA -1.033 57.143 58.100 0.126 0.000 1.044 79 Y CB 2.236 40.715 38.460 0.031 0.000 1.245 79 Y HN 0.549 nan 8.280 nan 0.000 0.461 80 L N 3.269 124.324 121.223 -0.280 0.000 2.366 80 L HA 0.470 4.804 4.340 -0.010 0.000 0.266 80 L C -0.799 175.802 176.870 -0.449 0.000 1.010 80 L CA -0.742 53.768 54.840 -0.551 0.000 0.879 80 L CB 0.965 42.256 42.059 -1.280 0.000 1.228 80 L HN 0.637 nan 8.230 nan 0.000 0.439 81 Q N 4.689 124.329 119.800 -0.268 0.000 2.323 81 Q HA 0.403 4.737 4.340 -0.010 0.000 0.257 81 Q C -1.095 174.672 176.000 -0.388 0.000 1.022 81 Q CA 0.583 56.218 55.803 -0.280 0.000 0.919 81 Q CB 0.687 29.332 28.738 -0.156 0.000 1.220 81 Q HN 0.629 nan 8.270 nan 0.000 0.427 82 M N 4.152 123.428 119.600 -0.540 0.000 2.055 82 M HA 0.347 4.821 4.480 -0.010 0.000 0.346 82 M C -0.919 175.204 176.300 -0.296 0.000 1.074 82 M CA -0.604 54.260 55.300 -0.727 0.000 1.009 82 M CB 1.031 32.987 32.600 -1.073 0.000 1.423 82 M HN 0.489 nan 8.290 nan 0.000 0.410 83 D N 0.889 121.235 120.400 -0.090 0.000 2.384 83 D HA 0.356 4.990 4.640 -0.010 0.000 0.250 83 D C 0.208 176.533 176.300 0.042 0.000 1.029 83 D CA -0.257 53.724 54.000 -0.031 0.000 0.990 83 D CB 1.555 42.340 40.800 -0.024 0.000 1.175 83 D HN 0.564 nan 8.370 nan 0.000 0.532 84 S N -0.435 115.274 115.700 0.014 0.000 3.559 84 S HA -0.205 4.259 4.470 -0.010 0.000 0.369 84 S C 0.399 175.033 174.600 0.057 0.000 0.987 84 S CA 0.021 58.237 58.200 0.027 0.000 1.187 84 S CB -1.512 61.703 63.200 0.025 0.000 0.914 84 S HN 0.322 nan 8.310 nan 0.000 0.480 85 L N 0.790 122.041 121.223 0.048 0.000 2.490 85 L HA 0.123 4.457 4.340 -0.010 0.000 0.274 85 L C 0.840 177.744 176.870 0.056 0.000 1.201 85 L CA 0.714 55.598 54.840 0.074 0.000 0.869 85 L CB 0.311 42.381 42.059 0.019 0.000 1.123 85 L HN 0.257 nan 8.230 nan 0.000 0.484 86 K N 4.403 124.848 120.400 0.075 0.000 2.221 86 K HA 0.358 4.672 4.320 -0.010 0.000 0.243 86 K C -1.721 174.911 176.600 0.054 0.000 0.968 86 K CA -1.713 54.604 56.287 0.050 0.000 0.846 86 K CB 1.458 33.981 32.500 0.039 0.000 1.141 86 K HN 0.236 nan 8.250 nan 0.000 0.434 87 P HA -0.237 nan 4.420 nan 0.000 0.219 87 P C 0.576 177.907 177.300 0.053 0.000 1.146 87 P CA 1.485 64.609 63.100 0.040 0.000 0.808 87 P CB 0.090 31.806 31.700 0.027 0.000 0.779 88 D N -0.279 120.151 120.400 0.050 0.000 2.378 88 D HA -0.137 4.496 4.640 -0.010 0.000 0.227 88 D C 0.766 177.118 176.300 0.086 0.000 1.012 88 D CA 0.601 54.632 54.000 0.053 0.000 0.905 88 D CB -0.591 40.228 40.800 0.032 0.000 0.895 88 D HN 0.084 nan 8.370 nan 0.000 0.532 89 D N 0.332 120.809 120.400 0.128 0.000 2.349 89 D HA -0.021 4.613 4.640 -0.010 0.000 0.215 89 D C 0.174 176.645 176.300 0.284 0.000 1.016 89 D CA 0.313 54.457 54.000 0.239 0.000 0.870 89 D CB 0.040 41.021 40.800 0.301 0.000 0.917 89 D HN 0.126 nan 8.370 nan 0.000 0.524 90 T N 1.513 116.171 114.554 0.174 0.000 2.871 90 T HA 0.399 4.743 4.350 -0.010 0.000 0.296 90 T C 0.278 175.083 174.700 0.174 0.000 0.998 90 T CA 0.165 62.362 62.100 0.162 0.000 1.162 90 T CB 0.818 69.740 68.868 0.091 0.000 0.947 90 T HN 0.192 nan 8.240 nan 0.000 0.536 91 A N 3.688 126.645 122.820 0.228 0.000 2.452 91 A HA 0.593 4.907 4.320 -0.010 0.000 0.294 91 A C -1.250 176.449 177.584 0.192 0.000 1.010 91 A CA -0.988 51.131 52.037 0.137 0.000 0.613 91 A CB 0.719 19.704 19.000 -0.024 0.000 1.363 91 A HN 0.680 nan 8.150 nan 0.000 0.463 92 M N 1.174 120.827 119.600 0.088 0.000 2.120 92 M HA 0.634 5.108 4.480 -0.010 0.000 0.354 92 M C -1.708 174.570 176.300 -0.038 0.000 1.287 92 M CA 0.121 55.433 55.300 0.019 0.000 1.103 92 M CB -0.089 32.479 32.600 -0.052 0.000 1.623 92 M HN 0.488 nan 8.290 nan 0.000 0.471 93 Y N 4.715 124.933 120.300 -0.136 0.000 2.323 93 Y HA 0.472 5.016 4.550 -0.010 0.000 0.331 93 Y C -1.200 174.686 175.900 -0.022 0.000 1.092 93 Y CA -0.187 57.957 58.100 0.073 0.000 1.150 93 Y CB 0.869 39.413 38.460 0.141 0.000 1.200 93 Y HN 0.534 nan 8.280 nan 0.000 0.472 94 Y N 1.357 121.952 120.300 0.491 0.000 2.361 94 Y HA 0.415 4.959 4.550 -0.010 0.000 0.337 94 Y C -0.286 175.790 175.900 0.293 0.000 0.965 94 Y CA -1.087 57.250 58.100 0.394 0.000 1.091 94 Y CB 1.593 40.278 38.460 0.374 0.000 1.182 94 Y HN 0.660 nan 8.280 nan 0.000 0.450 95 c N 4.406 123.048 118.600 0.070 0.000 2.369 95 c HA 0.684 5.248 4.570 -0.010 0.000 0.358 95 c C -0.318 173.653 174.090 -0.199 0.000 1.274 95 c CA -0.704 55.312 56.329 -0.522 0.000 1.935 95 c CB -0.418 41.573 42.510 -0.865 0.000 2.431 95 c HN 0.828 nan 8.230 nan 0.000 0.545 96 K N 7.320 127.588 120.400 -0.219 0.000 2.449 96 K HA 0.596 4.910 4.320 -0.010 0.000 0.257 96 K C -2.747 173.695 176.600 -0.264 0.000 0.989 96 K CA -2.040 54.041 56.287 -0.343 0.000 0.916 96 K CB 1.090 33.246 32.500 -0.572 0.000 1.136 96 K HN 0.479 nan 8.250 nan 0.000 0.439 97 P HA 0.204 nan 4.420 nan 0.000 0.287 97 P C -1.182 176.093 177.300 -0.042 0.000 1.281 97 P CA -0.471 62.528 63.100 -0.169 0.000 0.781 97 P CB 1.176 32.674 31.700 -0.337 0.000 0.903 98 S N 3.216 118.946 115.700 0.051 0.000 2.454 98 S HA 0.452 4.916 4.470 -0.010 0.000 0.306 98 S C -0.202 174.441 174.600 0.072 0.000 1.100 98 S CA -0.997 57.227 58.200 0.039 0.000 1.087 98 S CB 0.874 64.052 63.200 -0.037 0.000 1.019 98 S HN 0.291 nan 8.310 nan 0.000 0.480 99 L N 3.181 124.415 121.223 0.018 0.000 2.477 99 L HA 0.364 4.698 4.340 -0.010 0.000 0.272 99 L C 1.501 178.215 176.870 -0.260 0.000 1.157 99 L CA 0.214 54.902 54.840 -0.253 0.000 0.889 99 L CB 0.269 42.224 42.059 -0.174 0.000 1.158 99 L HN 0.939 nan 8.230 nan 0.000 0.473 100 R N 3.574 123.849 120.500 -0.375 0.000 2.119 100 R HA 0.054 4.388 4.340 -0.010 0.000 0.222 100 R C -0.567 175.313 176.300 -0.699 0.000 1.088 100 R CA 0.851 56.623 56.100 -0.546 0.000 0.984 100 R CB 0.181 30.063 30.300 -0.698 0.000 0.884 100 R HN 0.659 nan 8.270 nan 0.000 0.447 101 Y N -1.457 118.759 120.300 -0.139 0.000 2.457 101 Y HA 0.446 4.990 4.550 -0.012 0.000 0.343 101 Y C 0.204 176.037 175.900 -0.111 0.000 0.994 101 Y CA -1.206 56.831 58.100 -0.104 0.000 1.031 101 Y CB 1.890 40.294 38.460 -0.094 0.000 1.246 101 Y HN -0.032 nan 8.280 nan 0.000 0.449 102 G N 3.310 112.146 108.800 0.060 0.000 2.403 102 G HA2 0.602 4.556 3.960 -0.010 0.000 0.259 102 G HA3 0.602 4.556 3.960 -0.010 0.000 0.259 102 G C -1.041 173.869 174.900 0.017 0.000 1.244 102 G CA -0.292 44.815 45.100 0.012 0.000 0.849 102 G HN 0.543 nan 8.290 nan 0.000 0.532 103 L N 2.164 123.386 121.223 -0.003 0.000 2.465 103 L HA 0.349 4.683 4.340 -0.010 0.000 0.257 103 L C -2.444 174.422 176.870 -0.007 0.000 0.988 103 L CA -2.005 52.831 54.840 -0.008 0.000 0.827 103 L CB 2.914 44.964 42.059 -0.016 0.000 1.397 103 L HN 0.321 nan 8.230 nan 0.000 0.410 104 P HA 0.156 nan 4.420 nan 0.000 0.267 104 P C 0.573 177.874 177.300 0.001 0.000 1.209 104 P CA 0.570 63.668 63.100 -0.003 0.000 0.763 104 P CB 0.655 32.352 31.700 -0.005 0.000 0.816 105 G N 2.250 111.054 108.800 0.007 0.000 2.179 105 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.257 105 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.257 105 G C 0.093 175.009 174.900 0.027 0.000 1.010 105 G CA -0.287 44.822 45.100 0.015 0.000 0.736 105 G HN 0.640 nan 8.290 nan 0.000 0.513 106 c N 2.737 121.351 118.600 0.023 0.000 2.239 106 c HA 0.595 5.158 4.570 -0.010 0.000 0.325 106 c C -0.758 173.369 174.090 0.062 0.000 1.231 106 c CA -1.415 54.938 56.329 0.039 0.000 1.652 106 c CB 0.802 43.298 42.510 -0.023 0.000 2.284 106 c HN 0.534 nan 8.230 nan 0.000 0.499 107 P HA 0.327 nan 4.420 nan 0.000 0.276 107 P C -0.735 176.647 177.300 0.137 0.000 1.244 107 P CA -0.226 62.930 63.100 0.092 0.000 0.801 107 P CB 0.838 32.578 31.700 0.066 0.000 1.006 108 I N 2.314 122.925 120.570 0.068 0.000 2.441 108 I HA 0.226 4.390 4.170 -0.010 0.000 0.287 108 I C 0.915 177.036 176.117 0.006 0.000 1.049 108 I CA -0.661 60.671 61.300 0.053 0.000 1.381 108 I CB -0.021 37.979 38.000 0.001 0.000 1.409 108 I HN 0.261 nan 8.210 nan 0.000 0.523 109 I N 8.489 129.037 120.570 -0.037 0.000 2.331 109 I HA 0.251 4.415 4.170 -0.010 0.000 0.292 109 I C -1.752 174.268 176.117 -0.160 0.000 0.998 109 I CA -1.577 59.645 61.300 -0.131 0.000 1.267 109 I CB 1.265 39.105 38.000 -0.266 0.000 1.386 109 I HN 0.387 nan 8.210 nan 0.000 0.476 110 P HA 0.070 nan 4.420 nan 0.000 0.276 110 P C -1.018 176.244 177.300 -0.063 0.000 1.252 110 P CA -0.540 62.505 63.100 -0.091 0.000 0.802 110 P CB 0.516 32.213 31.700 -0.004 0.000 1.035 111 W N 0.379 121.633 121.300 -0.076 0.000 2.293 111 W HA 0.274 4.930 4.660 -0.007 0.000 0.342 111 W C 1.383 177.897 176.519 -0.008 0.000 1.274 111 W CA 0.429 57.731 57.345 -0.071 0.000 1.290 111 W CB 0.085 29.457 29.460 -0.148 0.000 1.176 111 W HN 0.441 nan 8.180 nan 0.000 0.570 112 G N 0.742 109.739 108.800 0.327 0.000 2.606 112 G HA2 0.118 4.072 3.960 -0.010 0.000 0.262 112 G HA3 0.118 4.072 3.960 -0.010 0.000 0.262 112 G C 0.165 175.261 174.900 0.327 0.000 1.394 112 G CA -0.485 44.755 45.100 0.233 0.000 1.044 112 G HN 0.573 nan 8.290 nan 0.000 0.553 113 Q N -0.759 119.172 119.800 0.219 0.000 2.432 113 Q HA 0.227 4.561 4.340 -0.010 0.000 0.205 113 Q C 1.395 177.441 176.000 0.076 0.000 0.945 113 Q CA 0.598 56.522 55.803 0.202 0.000 0.924 113 Q CB 0.105 28.904 28.738 0.102 0.000 1.016 113 Q HN 0.956 nan 8.270 nan 0.000 0.503 114 G N 0.998 109.815 108.800 0.028 0.000 2.693 114 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.226 114 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.226 114 G C -0.199 174.637 174.900 -0.106 0.000 1.354 114 G CA -0.208 44.751 45.100 -0.234 0.000 0.873 114 G HN 0.334 nan 8.290 nan 0.000 0.562 115 T N -3.263 111.231 114.554 -0.100 0.000 2.916 115 T HA 0.650 4.994 4.350 -0.010 0.000 0.305 115 T C -0.615 174.077 174.700 -0.014 0.000 1.119 115 T CA -0.196 61.892 62.100 -0.020 0.000 1.008 115 T CB 2.340 71.228 68.868 0.032 0.000 1.129 115 T HN 1.118 nan 8.240 nan 0.000 0.480 116 Q N 1.262 121.056 119.800 -0.009 0.000 2.257 116 Q HA 0.621 4.955 4.340 -0.010 0.000 0.255 116 Q C -1.458 174.544 176.000 0.004 0.000 0.920 116 Q CA -0.583 55.230 55.803 0.016 0.000 0.927 116 Q CB 1.245 29.987 28.738 0.007 0.000 1.229 116 Q HN 0.703 nan 8.270 nan 0.000 0.433 117 V N 4.206 124.149 119.914 0.049 0.000 2.407 117 V HA 0.525 4.639 4.120 -0.010 0.000 0.291 117 V C -0.680 175.437 176.094 0.038 0.000 1.018 117 V CA -0.616 61.671 62.300 -0.022 0.000 0.842 117 V CB 1.967 33.692 31.823 -0.163 0.000 0.996 117 V HN 0.877 nan 8.190 nan 0.000 0.426 118 T N 4.540 119.096 114.554 0.004 0.000 2.812 118 T HA 0.578 4.922 4.350 -0.010 0.000 0.282 118 T C -0.450 174.253 174.700 0.006 0.000 0.990 118 T CA -0.385 61.727 62.100 0.020 0.000 0.960 118 T CB 1.674 70.549 68.868 0.013 0.000 0.948 118 T HN 0.309 nan 8.240 nan 0.000 0.438 119 V N 3.187 123.114 119.914 0.022 0.000 2.417 119 V HA 0.838 4.952 4.120 -0.010 0.000 0.291 119 V C 0.199 176.301 176.094 0.013 0.000 1.024 119 V CA -0.173 62.135 62.300 0.013 0.000 0.861 119 V CB 1.029 32.869 31.823 0.029 0.000 0.985 119 V HN 1.136 nan 8.190 nan 0.000 0.436 120 S N 0.000 115.702 115.700 0.003 0.000 2.498 120 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 120 S CA 0.000 58.201 58.200 0.001 0.000 1.107 120 S CB 0.000 63.204 63.200 0.006 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517