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 2a0l_1_D DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT NNYAWNWIRQ FPGNKLEWMG DATA SEQUENCE YINYSGTTSY NPSLKSRISI TRDTSKNQFF LQLNSVTTED TATYFcVRGY DATA SEQUENCE DYFAMDYWGQ GTSVTV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.226 176.300 -0.123 0.000 2.045 1 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 1 D CB 0.000 40.804 40.800 0.006 0.000 0.688 2 V N 1.192 120.925 119.914 -0.300 0.000 3.681 2 V HA 0.306 4.425 4.120 -0.002 0.000 0.298 2 V C 0.286 176.144 176.094 -0.393 0.000 1.097 2 V CA 0.451 62.521 62.300 -0.383 0.000 1.125 2 V CB 1.103 32.529 31.823 -0.661 0.000 1.140 2 V HN 0.306 nan 8.190 nan 0.000 0.476 3 Q N 0.297 119.960 119.800 -0.228 0.000 2.795 3 Q HA 0.288 4.627 4.340 -0.002 0.000 0.225 3 Q C -2.446 173.586 176.000 0.053 0.000 0.967 3 Q CA -0.629 55.126 55.803 -0.079 0.000 1.105 3 Q CB 1.189 29.918 28.738 -0.016 0.000 1.759 3 Q HN 0.548 nan 8.270 nan 0.000 0.514 4 L N 2.770 124.066 121.223 0.122 0.000 2.357 4 L HA 0.489 4.828 4.340 -0.002 0.000 0.273 4 L C -0.112 176.859 176.870 0.168 0.000 1.080 4 L CA -0.096 54.860 54.840 0.193 0.000 0.803 4 L CB 1.261 43.473 42.059 0.254 0.000 1.174 4 L HN 0.578 nan 8.230 nan 0.000 0.443 5 Q N 2.128 122.014 119.800 0.143 0.000 2.558 5 Q HA 0.299 4.638 4.340 -0.002 0.000 0.252 5 Q C -1.124 174.942 176.000 0.111 0.000 1.015 5 Q CA -0.477 55.398 55.803 0.119 0.000 0.720 5 Q CB 0.945 29.732 28.738 0.081 0.000 1.215 5 Q HN 0.621 nan 8.270 nan 0.000 0.500 6 E N 1.290 121.586 120.200 0.160 0.000 2.343 6 E HA 0.699 5.048 4.350 -0.002 0.000 0.269 6 E C -0.721 175.951 176.600 0.120 0.000 1.047 6 E CA -0.615 55.890 56.400 0.176 0.000 0.874 6 E CB 1.186 31.059 29.700 0.288 0.000 1.033 6 E HN 0.493 nan 8.360 nan 0.000 0.409 7 S N 0.701 116.459 115.700 0.096 0.000 2.565 7 S HA 0.858 5.327 4.470 -0.002 0.000 0.269 7 S C -0.259 174.354 174.600 0.021 0.000 1.153 7 S CA -0.423 57.808 58.200 0.052 0.000 0.835 7 S CB 1.651 64.877 63.200 0.043 0.000 1.122 7 S HN 1.155 nan 8.310 nan 0.000 0.462 8 G N 0.522 109.318 108.800 -0.007 0.000 2.322 8 G HA2 0.561 4.520 3.960 -0.002 0.000 0.295 8 G HA3 0.561 4.520 3.960 -0.002 0.000 0.295 8 G C -2.608 172.263 174.900 -0.049 0.000 1.369 8 G CA -0.193 44.878 45.100 -0.048 0.000 0.821 8 G HN 0.755 nan 8.290 nan 0.000 0.536 9 P HA 0.299 nan 4.420 nan 0.000 0.207 9 P C 1.115 178.391 177.300 -0.039 0.000 1.072 9 P CA 2.061 65.128 63.100 -0.055 0.000 0.798 9 P CB -0.057 31.599 31.700 -0.074 0.000 0.570 10 G N -0.978 107.799 108.800 -0.038 0.000 2.192 10 G HA2 0.184 4.143 3.960 -0.002 0.000 0.152 10 G HA3 0.184 4.143 3.960 -0.002 0.000 0.152 10 G C -0.552 174.344 174.900 -0.006 0.000 1.057 10 G CA -0.122 44.972 45.100 -0.011 0.000 0.748 10 G HN 0.623 nan 8.290 nan 0.000 0.488 11 L N -0.488 120.726 121.223 -0.015 0.000 4.183 11 L HA 0.499 4.838 4.340 -0.002 0.000 0.258 11 L C -0.834 176.024 176.870 -0.021 0.000 1.023 11 L CA -0.746 54.087 54.840 -0.011 0.000 1.100 11 L CB 1.371 43.425 42.059 -0.009 0.000 1.868 11 L HN 0.941 nan 8.230 nan 0.000 0.511 12 V N 0.449 120.353 119.914 -0.017 0.000 3.258 12 V HA 0.595 4.714 4.120 -0.002 0.000 0.299 12 V C -1.246 174.839 176.094 -0.015 0.000 1.376 12 V CA -1.110 61.177 62.300 -0.023 0.000 1.063 12 V CB 2.230 34.032 31.823 -0.036 0.000 1.103 12 V HN 0.698 nan 8.190 nan 0.000 0.451 13 K N 1.244 121.633 120.400 -0.018 0.000 2.110 13 K HA 0.597 4.915 4.320 -0.002 0.000 0.263 13 K C -2.699 173.893 176.600 -0.014 0.000 0.975 13 K CA -1.801 54.478 56.287 -0.014 0.000 0.895 13 K CB 1.637 34.129 32.500 -0.014 0.000 1.060 13 K HN 0.522 nan 8.250 nan 0.000 0.448 14 P HA -0.088 nan 4.420 nan 0.000 0.266 14 P C -0.264 177.028 177.300 -0.013 0.000 1.186 14 P CA 0.742 63.837 63.100 -0.008 0.000 0.767 14 P CB 0.471 32.168 31.700 -0.004 0.000 0.820 15 S N -1.797 113.894 115.700 -0.015 0.000 2.691 15 S HA -0.158 4.311 4.470 -0.002 0.000 0.262 15 S C 0.291 174.875 174.600 -0.026 0.000 1.284 15 S CA 1.005 59.194 58.200 -0.018 0.000 1.372 15 S CB -1.188 62.003 63.200 -0.015 0.000 1.693 15 S HN 0.603 nan 8.310 nan 0.000 0.647 16 Q N 1.509 121.292 119.800 -0.029 0.000 2.235 16 Q HA 0.555 4.894 4.340 -0.002 0.000 0.250 16 Q C 0.061 176.030 176.000 -0.051 0.000 0.909 16 Q CA 0.007 55.787 55.803 -0.038 0.000 0.910 16 Q CB 1.433 30.149 28.738 -0.037 0.000 1.223 16 Q HN 0.375 nan 8.270 nan 0.000 0.432 17 S N 1.666 117.329 115.700 -0.061 0.000 2.576 17 S HA 0.301 4.770 4.470 -0.002 0.000 0.276 17 S C 0.094 174.632 174.600 -0.102 0.000 1.339 17 S CA -0.545 57.606 58.200 -0.081 0.000 1.039 17 S CB 0.469 63.620 63.200 -0.082 0.000 0.902 17 S HN 0.438 nan 8.310 nan 0.000 0.516 18 L N 2.641 123.783 121.223 -0.135 0.000 2.282 18 L HA 0.490 4.829 4.340 -0.002 0.000 0.288 18 L C -0.176 176.564 176.870 -0.215 0.000 1.033 18 L CA -0.231 54.499 54.840 -0.183 0.000 0.807 18 L CB 1.464 43.382 42.059 -0.236 0.000 1.209 18 L HN 0.609 nan 8.230 nan 0.000 0.423 19 S N 5.190 120.767 115.700 -0.204 0.000 2.669 19 S HA 0.507 4.976 4.470 -0.002 0.000 0.315 19 S C -0.773 173.706 174.600 -0.201 0.000 1.106 19 S CA -0.608 57.478 58.200 -0.190 0.000 1.107 19 S CB 0.610 63.715 63.200 -0.158 0.000 0.990 19 S HN 0.452 nan 8.310 nan 0.000 0.471 20 L N 4.178 125.246 121.223 -0.258 0.000 2.334 20 L HA 0.677 5.016 4.340 -0.002 0.000 0.275 20 L C 0.072 176.959 176.870 0.030 0.000 1.036 20 L CA 0.240 54.917 54.840 -0.273 0.000 0.807 20 L CB 1.968 43.586 42.059 -0.735 0.000 1.231 20 L HN 0.616 nan 8.230 nan 0.000 0.438 21 T N 1.568 116.173 114.554 0.085 0.000 2.937 21 T HA 0.342 4.691 4.350 -0.002 0.000 0.297 21 T C -1.301 173.428 174.700 0.048 0.000 0.991 21 T CA -0.380 61.829 62.100 0.182 0.000 0.990 21 T CB 1.041 70.051 68.868 0.238 0.000 0.991 21 T HN 0.634 nan 8.240 nan 0.000 0.440 22 c N 4.884 123.348 118.600 -0.227 0.000 2.364 22 c HA 0.813 5.382 4.570 -0.002 0.000 0.324 22 c C 0.770 174.612 174.090 -0.414 0.000 1.234 22 c CA -0.314 55.810 56.329 -0.340 0.000 1.417 22 c CB -0.396 41.731 42.510 -0.639 0.000 2.101 22 c HN 1.068 nan 8.230 nan 0.000 0.466 23 T N 3.041 117.519 114.554 -0.126 0.000 2.902 23 T HA 0.766 5.115 4.350 -0.002 0.000 0.280 23 T C -0.529 174.193 174.700 0.036 0.000 0.992 23 T CA -0.481 61.582 62.100 -0.061 0.000 1.015 23 T CB 1.292 70.151 68.868 -0.015 0.000 1.044 23 T HN 0.722 nan 8.240 nan 0.000 0.520 24 V N 1.386 121.319 119.914 0.032 0.000 2.760 24 V HA 0.649 4.768 4.120 -0.002 0.000 0.309 24 V C -0.217 175.911 176.094 0.057 0.000 1.077 24 V CA -0.841 61.509 62.300 0.082 0.000 0.910 24 V CB 2.136 33.978 31.823 0.030 0.000 1.008 24 V HN 1.222 nan 8.190 nan 0.000 0.424 25 T N 1.487 116.090 114.554 0.082 0.000 2.900 25 T HA 0.669 5.018 4.350 -0.002 0.000 0.295 25 T C 0.765 175.514 174.700 0.082 0.000 1.044 25 T CA 0.199 62.337 62.100 0.063 0.000 0.995 25 T CB 1.622 70.516 68.868 0.043 0.000 1.072 25 T HN 1.592 nan 8.240 nan 0.000 0.473 26 G N 0.511 109.362 108.800 0.084 0.000 2.143 26 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.249 26 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.249 26 G C -0.344 174.694 174.900 0.230 0.000 0.981 26 G CA 0.866 46.028 45.100 0.104 0.000 0.665 26 G HN 0.833 nan 8.290 nan 0.000 0.528 27 Y N -0.563 119.769 120.300 0.053 0.000 2.982 27 Y HA 0.689 5.238 4.550 -0.002 0.000 0.312 27 Y C -0.556 175.386 175.900 0.069 0.000 1.601 27 Y CA -0.283 57.880 58.100 0.105 0.000 1.092 27 Y CB 0.975 39.561 38.460 0.210 0.000 1.918 27 Y HN 0.651 nan 8.280 nan 0.000 0.425 28 S N 0.128 115.497 115.700 -0.552 0.000 2.564 28 S HA 0.524 4.993 4.470 -0.002 0.000 0.274 28 S C -0.271 174.116 174.600 -0.354 0.000 1.124 28 S CA -0.615 57.336 58.200 -0.415 0.000 0.869 28 S CB 0.771 63.729 63.200 -0.404 0.000 1.105 28 S HN 0.516 nan 8.310 nan 0.000 0.472 29 I N 2.738 123.052 120.570 -0.426 0.000 3.735 29 I HA 0.111 4.279 4.170 -0.002 0.000 0.310 29 I C 1.520 177.530 176.117 -0.179 0.000 1.270 29 I CA 0.422 61.331 61.300 -0.651 0.000 1.207 29 I CB -0.606 36.887 38.000 -0.844 0.000 1.013 29 I HN 0.750 nan 8.210 nan 0.000 0.452 30 T N -4.657 109.842 114.554 -0.092 0.000 2.959 30 T HA 0.153 4.502 4.350 -0.002 0.000 0.254 30 T C 1.514 176.281 174.700 0.111 0.000 1.003 30 T CA -0.256 61.847 62.100 0.006 0.000 0.950 30 T CB 0.037 68.861 68.868 -0.073 0.000 1.090 30 T HN 0.098 nan 8.240 nan 0.000 0.503 31 N N 2.781 121.459 118.700 -0.036 0.000 2.020 31 N HA -0.003 4.736 4.740 -0.002 0.000 0.191 31 N C 0.590 176.079 175.510 -0.035 0.000 1.089 31 N CA 1.360 54.363 53.050 -0.080 0.000 0.879 31 N CB -0.302 37.999 38.487 -0.311 0.000 1.057 31 N HN 0.460 nan 8.380 nan 0.000 0.428 32 N N -1.883 116.714 118.700 -0.171 0.000 3.102 32 N HA 0.281 5.020 4.740 -0.002 0.000 0.299 32 N C -1.354 173.866 175.510 -0.484 0.000 1.482 32 N CA -0.337 52.340 53.050 -0.622 0.000 0.785 32 N CB 0.490 38.390 38.487 -0.979 0.000 1.680 32 N HN 0.250 nan 8.380 nan 0.000 0.594 33 Y N -2.577 117.608 120.300 -0.192 0.000 2.498 33 Y HA 0.027 4.576 4.550 -0.002 0.000 0.185 33 Y C -0.202 175.630 175.900 -0.113 0.000 1.692 33 Y CA -0.437 57.539 58.100 -0.207 0.000 1.425 33 Y CB -1.710 36.566 38.460 -0.307 0.000 2.071 33 Y HN 0.696 nan 8.280 nan 0.000 0.253 34 A N -1.071 121.727 122.820 -0.037 0.000 2.387 34 A HA 0.896 5.215 4.320 -0.002 0.000 0.303 34 A C -1.947 175.286 177.584 -0.585 0.000 1.145 34 A CA -0.741 51.297 52.037 0.002 0.000 0.801 34 A CB 1.123 20.434 19.000 0.518 0.000 1.342 34 A HN 0.640 nan 8.150 nan 0.000 0.440 35 W N 1.233 122.533 121.300 -0.001 0.000 2.554 35 W HA 0.481 5.140 4.660 -0.002 0.000 0.324 35 W C -0.288 176.082 176.519 -0.248 0.000 1.018 35 W CA -0.408 56.740 57.345 -0.329 0.000 1.243 35 W CB 1.341 30.341 29.460 -0.767 0.000 1.345 35 W HN 0.596 nan 8.180 nan 0.000 0.441 36 N N 1.037 119.670 118.700 -0.112 0.000 2.477 36 N HA 0.391 5.129 4.740 -0.002 0.000 0.284 36 N C -1.222 174.292 175.510 0.005 0.000 1.182 36 N CA -0.493 52.593 53.050 0.060 0.000 0.949 36 N CB 1.458 40.027 38.487 0.137 0.000 1.204 36 N HN 0.569 nan 8.380 nan 0.000 0.526 37 W N 1.355 122.781 121.300 0.211 0.000 2.237 37 W HA 0.461 5.120 4.660 -0.001 0.000 0.289 37 W C -0.734 175.873 176.519 0.148 0.000 0.988 37 W CA -0.467 57.008 57.345 0.217 0.000 1.671 37 W CB 0.502 30.070 29.460 0.180 0.000 1.746 37 W HN 0.180 nan 8.180 nan 0.000 0.380 38 I N 3.805 124.688 120.570 0.520 0.000 2.307 38 I HA 0.365 4.534 4.170 -0.002 0.000 0.289 38 I C 0.628 177.011 176.117 0.443 0.000 1.021 38 I CA -0.859 60.694 61.300 0.423 0.000 1.224 38 I CB 0.632 38.896 38.000 0.440 0.000 1.376 38 I HN 0.259 nan 8.210 nan 0.000 0.470 39 R N 5.282 125.897 120.500 0.192 0.000 2.532 39 R HA 0.484 4.823 4.340 -0.002 0.000 0.272 39 R C -0.581 175.616 176.300 -0.172 0.000 1.032 39 R CA -0.830 55.206 56.100 -0.108 0.000 1.089 39 R CB 1.302 31.252 30.300 -0.584 0.000 1.098 39 R HN 0.610 nan 8.270 nan 0.000 0.526 40 Q N 2.391 122.063 119.800 -0.213 0.000 2.363 40 Q HA 0.234 4.573 4.340 -0.002 0.000 0.265 40 Q C -1.325 174.551 176.000 -0.207 0.000 1.032 40 Q CA -0.735 55.010 55.803 -0.098 0.000 0.746 40 Q CB 0.796 29.636 28.738 0.171 0.000 1.237 40 Q HN 0.518 nan 8.270 nan 0.000 0.475 41 F N 3.856 123.794 119.950 -0.019 0.000 2.532 41 F HA 0.110 4.636 4.527 -0.002 0.000 0.323 41 F C -1.163 174.624 175.800 -0.022 0.000 1.234 41 F CA -1.438 56.539 58.000 -0.038 0.000 1.323 41 F CB -0.098 38.894 39.000 -0.013 0.000 1.183 41 F HN 0.589 nan 8.300 nan 0.000 0.589 42 P HA -0.063 nan 4.420 nan 0.000 0.222 42 P C 1.112 178.469 177.300 0.095 0.000 1.147 42 P CA 1.423 64.587 63.100 0.107 0.000 0.790 42 P CB 0.047 31.796 31.700 0.082 0.000 0.780 43 G N -0.206 108.669 108.800 0.125 0.000 3.279 43 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.230 43 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.230 43 G C 0.304 175.262 174.900 0.096 0.000 1.230 43 G CA -0.193 44.958 45.100 0.085 0.000 0.891 43 G HN 0.149 nan 8.290 nan 0.000 0.518 44 N N -0.604 118.158 118.700 0.104 0.000 2.765 44 N HA -0.216 4.522 4.740 -0.002 0.000 0.248 44 N C 0.667 176.236 175.510 0.098 0.000 1.063 44 N CA 1.643 54.742 53.050 0.082 0.000 0.862 44 N CB -0.907 37.607 38.487 0.046 0.000 1.145 44 N HN 0.628 nan 8.380 nan 0.000 0.581 45 K N 0.867 121.364 120.400 0.162 0.000 2.149 45 K HA 0.430 4.749 4.320 -0.002 0.000 0.245 45 K C -0.145 176.569 176.600 0.190 0.000 1.024 45 K CA -0.209 56.192 56.287 0.189 0.000 0.899 45 K CB 0.503 33.161 32.500 0.264 0.000 1.038 45 K HN 0.131 nan 8.250 nan 0.000 0.496 46 L N 2.301 123.631 121.223 0.177 0.000 2.381 46 L HA 0.394 4.733 4.340 -0.002 0.000 0.274 46 L C -0.724 176.263 176.870 0.195 0.000 0.988 46 L CA -0.601 54.330 54.840 0.151 0.000 0.824 46 L CB 1.866 44.014 42.059 0.147 0.000 1.263 46 L HN 0.744 nan 8.230 nan 0.000 0.410 47 E N 2.526 122.805 120.200 0.132 0.000 2.216 47 E HA 0.177 4.526 4.350 -0.002 0.000 0.260 47 E C -1.590 175.143 176.600 0.221 0.000 0.880 47 E CA -0.741 55.782 56.400 0.206 0.000 0.765 47 E CB 1.698 31.545 29.700 0.246 0.000 1.174 47 E HN 0.490 nan 8.360 nan 0.000 0.417 48 W N 7.101 128.464 121.300 0.105 0.000 2.304 48 W HA 0.183 4.842 4.660 -0.001 0.000 0.313 48 W C 0.103 176.700 176.519 0.130 0.000 1.323 48 W CA -0.110 57.295 57.345 0.100 0.000 1.223 48 W CB 0.657 30.126 29.460 0.015 0.000 1.237 48 W HN 0.699 nan 8.180 nan 0.000 0.535 49 M N 4.615 123.882 119.600 -0.554 0.000 2.398 49 M HA 0.322 4.800 4.480 -0.002 0.000 0.261 49 M C 1.142 176.810 176.300 -1.053 0.000 1.125 49 M CA 1.476 56.449 55.300 -0.545 0.000 1.183 49 M CB -0.202 32.314 32.600 -0.140 0.000 1.322 49 M HN 0.593 nan 8.290 nan 0.000 0.467 50 G N -0.938 107.219 108.800 -1.071 0.000 2.428 50 G HA2 0.470 4.429 3.960 -0.002 0.000 0.304 50 G HA3 0.470 4.429 3.960 -0.002 0.000 0.304 50 G C -2.180 172.869 174.900 0.249 0.000 1.303 50 G CA -0.767 44.012 45.100 -0.535 0.000 0.825 50 G HN 0.442 nan 8.290 nan 0.000 0.484 51 Y N -1.457 118.967 120.300 0.206 0.000 2.565 51 Y HA 0.686 5.235 4.550 -0.002 0.000 0.330 51 Y C -0.890 175.097 175.900 0.146 0.000 1.150 51 Y CA -1.738 56.488 58.100 0.210 0.000 1.055 51 Y CB 1.260 39.873 38.460 0.255 0.000 1.337 51 Y HN 0.926 nan 8.280 nan 0.000 0.457 52 I N 0.756 121.373 120.570 0.079 0.000 3.100 52 I HA 0.795 4.964 4.170 -0.002 0.000 0.312 52 I C -1.044 175.070 176.117 -0.005 0.000 1.063 52 I CA -0.928 60.345 61.300 -0.045 0.000 1.031 52 I CB 1.925 39.949 38.000 0.040 0.000 1.243 52 I HN 0.866 nan 8.210 nan 0.000 0.483 53 N N -0.390 118.311 118.700 0.002 0.000 3.102 53 N HA 0.317 5.056 4.740 -0.002 0.000 0.299 53 N C 0.481 176.121 175.510 0.217 0.000 1.482 53 N CA -0.417 52.762 53.050 0.216 0.000 0.785 53 N CB -0.057 38.504 38.487 0.123 0.000 1.680 53 N HN 0.763 nan 8.380 nan 0.000 0.594 54 Y N -1.350 119.070 120.300 0.200 0.000 2.181 54 Y HA -0.157 4.392 4.550 -0.002 0.000 0.284 54 Y C 2.064 177.966 175.900 0.003 0.000 1.179 54 Y CA 1.827 59.999 58.100 0.120 0.000 1.179 54 Y CB -1.486 37.014 38.460 0.066 0.000 0.973 54 Y HN 0.564 nan 8.280 nan 0.000 0.519 55 S N -1.038 114.002 115.700 -1.099 0.000 2.371 55 S HA 0.384 4.853 4.470 -0.002 0.000 0.221 55 S C 1.927 176.305 174.600 -0.371 0.000 1.036 55 S CA 1.045 58.762 58.200 -0.806 0.000 0.965 55 S CB -0.220 62.406 63.200 -0.957 0.000 0.845 55 S HN 0.984 nan 8.310 nan 0.000 0.475 56 G N 0.331 108.956 108.800 -0.292 0.000 3.876 56 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.203 56 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.203 56 G C 0.316 175.131 174.900 -0.142 0.000 1.162 56 G CA 0.088 45.089 45.100 -0.166 0.000 0.903 56 G HN 0.865 nan 8.290 nan 0.000 0.390 57 T N 1.754 116.209 114.554 -0.166 0.000 2.898 57 T HA 0.436 4.785 4.350 -0.002 0.000 0.331 57 T C 0.586 175.164 174.700 -0.204 0.000 1.085 57 T CA 2.231 64.243 62.100 -0.146 0.000 1.129 57 T CB 0.356 69.145 68.868 -0.131 0.000 1.054 57 T HN 1.724 nan 8.240 nan 0.000 0.540 58 T N 0.241 114.673 114.554 -0.203 0.000 2.843 58 T HA 0.652 5.001 4.350 -0.002 0.000 0.302 58 T C -0.797 173.721 174.700 -0.303 0.000 1.232 58 T CA -0.745 61.173 62.100 -0.304 0.000 1.009 58 T CB 1.846 70.578 68.868 -0.228 0.000 1.254 58 T HN 0.778 nan 8.240 nan 0.000 0.504 59 S N 0.253 115.833 115.700 -0.200 0.000 2.536 59 S HA 0.738 5.207 4.470 -0.002 0.000 0.271 59 S C -1.928 172.633 174.600 -0.066 0.000 1.134 59 S CA -0.708 57.470 58.200 -0.038 0.000 0.897 59 S CB 0.819 64.313 63.200 0.491 0.000 1.094 59 S HN 0.669 nan 8.310 nan 0.000 0.473 60 Y N 1.485 121.922 120.300 0.227 0.000 2.730 60 Y HA 0.525 5.074 4.550 -0.002 0.000 0.325 60 Y C 0.695 176.558 175.900 -0.063 0.000 1.132 60 Y CA -1.355 56.712 58.100 -0.055 0.000 1.206 60 Y CB 0.451 38.890 38.460 -0.035 0.000 1.390 60 Y HN 0.651 nan 8.280 nan 0.000 0.555 61 N N 3.731 122.384 118.700 -0.079 0.000 2.452 61 N HA 0.050 4.789 4.740 -0.002 0.000 0.266 61 N C -1.802 173.813 175.510 0.176 0.000 1.175 61 N CA -1.395 51.713 53.050 0.096 0.000 0.945 61 N CB 0.999 39.489 38.487 0.005 0.000 1.063 61 N HN 0.340 nan 8.380 nan 0.000 0.472 62 P HA -0.197 nan 4.420 nan 0.000 0.220 62 P C 0.935 178.310 177.300 0.126 0.000 1.142 62 P CA 1.308 64.509 63.100 0.169 0.000 0.801 62 P CB 0.284 32.081 31.700 0.160 0.000 0.764 63 S N -1.114 114.655 115.700 0.116 0.000 2.412 63 S HA 0.008 4.476 4.470 -0.002 0.000 0.223 63 S C 1.892 176.532 174.600 0.066 0.000 1.048 63 S CA 0.230 58.483 58.200 0.087 0.000 0.954 63 S CB -1.211 62.043 63.200 0.091 0.000 0.840 63 S HN -0.033 nan 8.310 nan 0.000 0.503 64 L N 2.192 123.449 121.223 0.057 0.000 2.217 64 L HA 0.204 4.543 4.340 -0.002 0.000 0.211 64 L C 2.362 179.221 176.870 -0.018 0.000 1.107 64 L CA 1.174 56.022 54.840 0.013 0.000 0.783 64 L CB -0.796 41.255 42.059 -0.013 0.000 0.919 64 L HN 0.264 nan 8.230 nan 0.000 0.442 65 K N -0.049 120.370 120.400 0.032 0.000 2.071 65 K HA -0.296 4.023 4.320 -0.002 0.000 0.217 65 K C 2.132 178.734 176.600 0.003 0.000 1.054 65 K CA 2.137 58.452 56.287 0.048 0.000 0.937 65 K CB -0.672 31.930 32.500 0.170 0.000 0.719 65 K HN 0.506 nan 8.250 nan 0.000 0.454 66 S N 0.966 116.680 115.700 0.023 0.000 2.488 66 S HA -0.175 4.294 4.470 -0.002 0.000 0.246 66 S C 1.325 175.916 174.600 -0.015 0.000 0.992 66 S CA 1.406 59.614 58.200 0.014 0.000 0.963 66 S CB -0.362 62.852 63.200 0.022 0.000 0.754 66 S HN 0.431 nan 8.310 nan 0.000 0.519 67 R N 0.489 120.963 120.500 -0.042 0.000 2.590 67 R HA 0.609 4.948 4.340 -0.002 0.000 0.410 67 R C 0.158 176.390 176.300 -0.114 0.000 1.010 67 R CA -0.244 55.820 56.100 -0.060 0.000 1.155 67 R CB -0.322 29.956 30.300 -0.037 0.000 1.455 67 R HN 0.626 nan 8.270 nan 0.000 0.567 68 I N -3.131 117.325 120.570 -0.189 0.000 3.458 68 I HA 0.834 5.003 4.170 -0.002 0.000 0.316 68 I C -1.281 174.554 176.117 -0.469 0.000 1.202 68 I CA -1.120 59.997 61.300 -0.305 0.000 0.929 68 I CB 2.534 40.316 38.000 -0.363 0.000 1.340 68 I HN 0.095 nan 8.210 nan 0.000 0.481 69 S N 0.623 116.009 115.700 -0.523 0.000 2.633 69 S HA 0.710 5.178 4.470 -0.002 0.000 0.271 69 S C -1.364 173.198 174.600 -0.063 0.000 1.112 69 S CA -0.880 57.073 58.200 -0.411 0.000 0.828 69 S CB 1.037 64.189 63.200 -0.081 0.000 1.086 69 S HN 0.793 nan 8.310 nan 0.000 0.461 70 I N 1.124 121.869 120.570 0.292 0.000 2.994 70 I HA 0.756 4.925 4.170 -0.002 0.000 0.306 70 I C -0.088 176.229 176.117 0.332 0.000 1.195 70 I CA -0.676 60.851 61.300 0.378 0.000 1.001 70 I CB 2.727 41.063 38.000 0.559 0.000 1.244 70 I HN 1.112 nan 8.210 nan 0.000 0.437 71 T N 0.578 115.338 114.554 0.344 0.000 2.618 71 T HA 0.791 5.140 4.350 -0.002 0.000 0.293 71 T C -0.952 173.888 174.700 0.235 0.000 1.093 71 T CA -1.034 61.236 62.100 0.282 0.000 1.061 71 T CB 2.268 71.319 68.868 0.305 0.000 1.498 71 T HN 0.882 nan 8.240 nan 0.000 0.494 72 R N -0.680 119.918 120.500 0.163 0.000 2.690 72 R HA 0.530 4.869 4.340 -0.002 0.000 0.269 72 R C -2.094 174.206 176.300 0.000 0.000 1.037 72 R CA -0.814 55.260 56.100 -0.044 0.000 0.877 72 R CB 1.157 31.416 30.300 -0.068 0.000 1.255 72 R HN 0.583 nan 8.270 nan 0.000 0.467 73 D N 2.294 122.613 120.400 -0.133 0.000 2.557 73 D HA 0.041 4.680 4.640 -0.002 0.000 0.236 73 D C 0.902 177.171 176.300 -0.053 0.000 1.154 73 D CA 0.066 54.072 54.000 0.010 0.000 0.985 73 D CB 1.099 41.928 40.800 0.049 0.000 1.010 73 D HN 0.692 nan 8.370 nan 0.000 0.516 74 T N -0.608 113.919 114.554 -0.046 0.000 2.718 74 T HA -0.319 4.030 4.350 -0.002 0.000 0.266 74 T C 1.810 176.471 174.700 -0.065 0.000 1.033 74 T CA 2.124 64.181 62.100 -0.071 0.000 1.151 74 T CB -0.273 68.564 68.868 -0.051 0.000 0.853 74 T HN 0.288 nan 8.240 nan 0.000 0.466 75 S N 1.721 117.400 115.700 -0.035 0.000 2.356 75 S HA 0.098 4.567 4.470 -0.002 0.000 0.219 75 S C 2.030 176.610 174.600 -0.033 0.000 1.036 75 S CA 0.364 58.547 58.200 -0.029 0.000 0.965 75 S CB -0.332 62.862 63.200 -0.009 0.000 0.864 75 S HN 0.563 nan 8.310 nan 0.000 0.471 76 K N 1.125 121.513 120.400 -0.020 0.000 2.432 76 K HA 0.131 4.450 4.320 -0.002 0.000 0.196 76 K C -0.058 176.510 176.600 -0.054 0.000 1.038 76 K CA 0.449 56.724 56.287 -0.020 0.000 0.986 76 K CB -0.312 32.195 32.500 0.012 0.000 0.782 76 K HN 0.493 nan 8.250 nan 0.000 0.485 77 N N 1.646 120.291 118.700 -0.092 0.000 2.681 77 N HA -0.155 4.584 4.740 -0.002 0.000 0.265 77 N C -1.671 173.743 175.510 -0.159 0.000 1.157 77 N CA 0.565 53.530 53.050 -0.141 0.000 0.674 77 N CB -0.756 37.662 38.487 -0.114 0.000 0.887 77 N HN 0.259 nan 8.380 nan 0.000 0.557 78 Q N 0.216 119.886 119.800 -0.216 0.000 2.575 78 Q HA 0.655 4.994 4.340 -0.002 0.000 0.290 78 Q C -1.105 174.650 176.000 -0.407 0.000 0.963 78 Q CA -0.900 54.718 55.803 -0.308 0.000 0.783 78 Q CB 1.214 29.706 28.738 -0.409 0.000 1.467 78 Q HN 0.253 nan 8.270 nan 0.000 0.402 79 F N -1.205 118.347 119.950 -0.663 0.000 2.611 79 F HA 0.841 5.368 4.527 -0.001 0.000 0.324 79 F C -1.212 174.256 175.800 -0.553 0.000 1.061 79 F CA -1.461 56.200 58.000 -0.565 0.000 0.954 79 F CB 1.014 39.840 39.000 -0.289 0.000 1.301 79 F HN 0.374 nan 8.300 nan 0.000 0.482 80 F N 2.041 122.188 119.950 0.328 0.000 2.518 80 F HA 0.553 5.079 4.527 -0.001 0.000 0.323 80 F C -0.796 175.209 175.800 0.342 0.000 1.129 80 F CA -1.121 57.032 58.000 0.254 0.000 0.920 80 F CB 2.096 41.156 39.000 0.101 0.000 1.160 80 F HN 0.480 nan 8.300 nan 0.000 0.440 81 L N 3.520 124.966 121.223 0.372 0.000 2.289 81 L HA 0.547 4.886 4.340 -0.002 0.000 0.285 81 L C -0.822 175.966 176.870 -0.136 0.000 1.049 81 L CA -0.327 54.473 54.840 -0.066 0.000 0.804 81 L CB 1.299 42.731 42.059 -1.045 0.000 1.195 81 L HN 0.685 nan 8.230 nan 0.000 0.428 82 Q N 4.434 124.163 119.800 -0.118 0.000 2.294 82 Q HA 0.525 4.864 4.340 -0.002 0.000 0.264 82 Q C -2.082 173.813 176.000 -0.174 0.000 0.992 82 Q CA -0.106 55.615 55.803 -0.136 0.000 0.747 82 Q CB 1.493 30.189 28.738 -0.070 0.000 1.262 82 Q HN 0.810 nan 8.270 nan 0.000 0.452 83 L N 4.018 125.130 121.223 -0.185 0.000 2.341 83 L HA 0.649 4.988 4.340 -0.002 0.000 0.278 83 L C -1.109 175.692 176.870 -0.115 0.000 1.005 83 L CA -0.710 54.036 54.840 -0.157 0.000 0.818 83 L CB 1.400 43.363 42.059 -0.159 0.000 1.259 83 L HN 0.707 nan 8.230 nan 0.000 0.418 84 N N 2.441 121.085 118.700 -0.092 0.000 2.430 84 N HA 0.212 4.951 4.740 -0.002 0.000 0.292 84 N C -0.221 175.260 175.510 -0.048 0.000 1.051 84 N CA 0.059 53.069 53.050 -0.067 0.000 0.917 84 N CB 1.694 40.146 38.487 -0.059 0.000 1.164 84 N HN 0.654 nan 8.380 nan 0.000 0.484 85 S N -1.170 114.507 115.700 -0.040 0.000 3.578 85 S HA -0.152 4.317 4.470 -0.002 0.000 0.449 85 S C -0.312 174.277 174.600 -0.018 0.000 0.853 85 S CA -0.356 57.829 58.200 -0.026 0.000 1.348 85 S CB -2.234 60.954 63.200 -0.019 0.000 0.907 85 S HN 0.336 nan 8.310 nan 0.000 0.627 86 V N 4.058 123.960 119.914 -0.020 0.000 2.397 86 V HA 0.438 4.557 4.120 -0.002 0.000 0.262 86 V C 1.657 177.756 176.094 0.009 0.000 1.047 86 V CA 0.370 62.668 62.300 -0.004 0.000 1.003 86 V CB 0.092 31.908 31.823 -0.011 0.000 1.037 86 V HN 1.020 nan 8.190 nan 0.000 0.480 87 T N 1.868 116.434 114.554 0.020 0.000 2.914 87 T HA 0.140 4.489 4.350 -0.002 0.000 0.313 87 T C 1.365 176.084 174.700 0.031 0.000 1.137 87 T CA 0.326 62.438 62.100 0.019 0.000 0.946 87 T CB 0.729 69.607 68.868 0.017 0.000 1.558 87 T HN 0.485 nan 8.240 nan 0.000 0.565 88 T N 0.636 115.205 114.554 0.025 0.000 2.812 88 T HA -0.037 4.312 4.350 -0.002 0.000 0.264 88 T C 1.945 176.672 174.700 0.045 0.000 1.042 88 T CA 0.960 63.078 62.100 0.029 0.000 1.140 88 T CB -0.419 68.457 68.868 0.014 0.000 0.870 88 T HN 0.583 nan 8.240 nan 0.000 0.445 89 E N 1.804 122.025 120.200 0.035 0.000 2.147 89 E HA -0.188 4.161 4.350 -0.002 0.000 0.199 89 E C 1.772 178.467 176.600 0.159 0.000 1.005 89 E CA 1.113 57.535 56.400 0.035 0.000 0.810 89 E CB -0.426 29.272 29.700 -0.004 0.000 0.736 89 E HN 0.548 nan 8.360 nan 0.000 0.460 90 D N 0.643 121.145 120.400 0.169 0.000 2.351 90 D HA -0.068 4.571 4.640 -0.002 0.000 0.216 90 D C 0.195 176.612 176.300 0.196 0.000 0.968 90 D CA 0.518 54.655 54.000 0.228 0.000 0.899 90 D CB -0.321 40.576 40.800 0.160 0.000 0.907 90 D HN 0.049 nan 8.370 nan 0.000 0.514 91 T N 1.496 116.141 114.554 0.151 0.000 2.792 91 T HA 0.356 4.705 4.350 -0.002 0.000 0.286 91 T C 0.395 175.153 174.700 0.097 0.000 0.970 91 T CA 0.207 62.369 62.100 0.103 0.000 1.187 91 T CB 0.602 69.516 68.868 0.076 0.000 0.915 91 T HN 0.215 nan 8.240 nan 0.000 0.529 92 A N 3.709 126.505 122.820 -0.040 0.000 2.775 92 A HA 0.699 5.018 4.320 -0.002 0.000 0.305 92 A C -0.449 176.928 177.584 -0.344 0.000 1.082 92 A CA -0.980 50.947 52.037 -0.182 0.000 0.591 92 A CB 0.630 19.417 19.000 -0.356 0.000 1.472 92 A HN 0.552 nan 8.150 nan 0.000 0.636 93 T N 0.258 114.550 114.554 -0.437 0.000 2.925 93 T HA 0.690 5.039 4.350 -0.002 0.000 0.285 93 T C -1.362 172.920 174.700 -0.697 0.000 1.021 93 T CA 0.172 62.022 62.100 -0.417 0.000 1.042 93 T CB 0.727 69.459 68.868 -0.227 0.000 1.037 93 T HN 0.384 nan 8.240 nan 0.000 0.481 94 Y N 0.422 120.523 120.300 -0.332 0.000 2.485 94 Y HA 0.704 5.253 4.550 -0.002 0.000 0.345 94 Y C -0.723 174.983 175.900 -0.323 0.000 0.998 94 Y CA -1.095 56.874 58.100 -0.219 0.000 1.059 94 Y CB 1.624 39.955 38.460 -0.215 0.000 1.234 94 Y HN 0.524 nan 8.280 nan 0.000 0.461 95 F N 0.858 121.152 119.950 0.572 0.000 2.591 95 F HA 0.548 5.075 4.527 -0.001 0.000 0.309 95 F C -0.892 175.281 175.800 0.621 0.000 1.098 95 F CA -1.389 56.959 58.000 0.581 0.000 0.937 95 F CB 1.522 40.875 39.000 0.589 0.000 1.250 95 F HN 0.520 nan 8.300 nan 0.000 0.447 96 c N 1.919 120.862 118.600 0.571 0.000 2.351 96 c HA 0.987 5.556 4.570 -0.002 0.000 0.326 96 c C -0.383 173.717 174.090 0.017 0.000 1.272 96 c CA -1.198 55.172 56.329 0.069 0.000 1.650 96 c CB 0.166 42.559 42.510 -0.194 0.000 2.257 96 c HN 0.728 nan 8.230 nan 0.000 0.505 97 V N 0.342 120.133 119.914 -0.205 0.000 2.841 97 V HA 0.605 4.724 4.120 -0.002 0.000 0.310 97 V C -0.246 175.607 176.094 -0.401 0.000 1.090 97 V CA -0.923 61.124 62.300 -0.420 0.000 0.930 97 V CB 1.540 32.738 31.823 -1.042 0.000 1.014 97 V HN 1.048 nan 8.190 nan 0.000 0.425 98 R N 2.261 122.523 120.500 -0.398 0.000 2.343 98 R HA 0.374 4.713 4.340 -0.002 0.000 0.326 98 R C 0.564 176.586 176.300 -0.463 0.000 1.055 98 R CA 0.402 56.147 56.100 -0.592 0.000 0.961 98 R CB 0.508 30.559 30.300 -0.415 0.000 0.978 98 R HN 1.190 nan 8.270 nan 0.000 0.443 99 G N 4.808 113.348 108.800 -0.433 0.000 2.621 99 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.306 99 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.306 99 G C -0.561 174.289 174.900 -0.083 0.000 0.893 99 G CA -0.307 44.696 45.100 -0.161 0.000 1.486 99 G HN 0.616 nan 8.290 nan 0.000 0.477 100 Y N 2.042 122.177 120.300 -0.275 0.000 2.240 100 Y HA 0.119 4.668 4.550 -0.002 0.000 0.341 100 Y C 1.042 176.897 175.900 -0.076 0.000 1.326 100 Y CA -0.412 57.496 58.100 -0.320 0.000 1.569 100 Y CB 0.565 38.806 38.460 -0.366 0.000 1.426 100 Y HN 0.486 nan 8.280 nan 0.000 0.587 101 D N 0.807 120.997 120.400 -0.351 0.000 2.694 101 D HA -0.229 4.410 4.640 -0.002 0.000 0.223 101 D C 0.009 176.338 176.300 0.049 0.000 1.158 101 D CA 1.478 55.347 54.000 -0.220 0.000 0.859 101 D CB -0.200 40.552 40.800 -0.080 0.000 1.210 101 D HN 0.629 nan 8.370 nan 0.000 0.506 102 Y N -0.462 119.723 120.300 -0.191 0.000 4.047 102 Y HA -0.311 4.238 4.550 -0.002 0.000 0.213 102 Y C 0.618 176.469 175.900 -0.081 0.000 1.112 102 Y CA 0.562 58.547 58.100 -0.193 0.000 1.644 102 Y CB -2.369 36.036 38.460 -0.093 0.000 1.519 102 Y HN 0.445 nan 8.280 nan 0.000 0.624 103 F N -2.138 117.814 119.950 0.004 0.000 2.145 103 F HA -0.059 4.467 4.527 -0.002 0.000 0.458 103 F C 0.327 176.107 175.800 -0.034 0.000 1.218 103 F CA 0.127 58.087 58.000 -0.067 0.000 1.489 103 F CB -0.977 37.937 39.000 -0.144 0.000 2.341 103 F HN 0.391 nan 8.300 nan 0.000 0.736 104 A N 5.919 128.837 122.820 0.164 0.000 2.517 104 A HA 0.517 4.836 4.320 -0.002 0.000 0.300 104 A C -0.246 177.347 177.584 0.015 0.000 1.225 104 A CA -0.932 51.157 52.037 0.087 0.000 0.883 104 A CB 0.356 19.417 19.000 0.102 0.000 1.459 104 A HN 0.426 nan 8.150 nan 0.000 0.437 105 M N 2.580 122.147 119.600 -0.055 0.000 2.736 105 M HA 0.017 4.496 4.480 -0.002 0.000 0.396 105 M C 0.515 176.735 176.300 -0.134 0.000 1.788 105 M CA 0.667 55.823 55.300 -0.240 0.000 1.138 105 M CB -1.212 31.024 32.600 -0.607 0.000 2.138 105 M HN 0.693 nan 8.290 nan 0.000 0.479 106 D N 1.304 121.560 120.400 -0.240 0.000 2.342 106 D HA 0.029 4.668 4.640 -0.002 0.000 0.221 106 D C -0.799 175.153 176.300 -0.581 0.000 1.101 106 D CA 0.066 53.829 54.000 -0.395 0.000 0.837 106 D CB -0.064 40.347 40.800 -0.648 0.000 0.938 106 D HN 0.492 nan 8.370 nan 0.000 0.508 107 Y N -0.411 119.795 120.300 -0.155 0.000 2.287 107 Y HA 0.305 4.854 4.550 -0.002 0.000 0.321 107 Y C -1.363 174.480 175.900 -0.096 0.000 1.173 107 Y CA -1.403 56.658 58.100 -0.065 0.000 1.124 107 Y CB 0.488 38.882 38.460 -0.110 0.000 1.201 107 Y HN -0.186 nan 8.280 nan 0.000 0.421 108 W N 1.987 123.362 121.300 0.125 0.000 2.496 108 W HA 0.707 5.366 4.660 -0.002 0.000 0.327 108 W C 0.646 177.276 176.519 0.186 0.000 1.086 108 W CA -0.841 56.565 57.345 0.101 0.000 1.222 108 W CB 1.645 31.068 29.460 -0.061 0.000 1.304 108 W HN 0.692 nan 8.180 nan 0.000 0.547 109 G N 1.075 110.169 108.800 0.490 0.000 2.476 109 G HA2 0.227 4.186 3.960 -0.002 0.000 0.269 109 G HA3 0.227 4.186 3.960 -0.002 0.000 0.269 109 G C 0.665 175.897 174.900 0.553 0.000 1.195 109 G CA -0.446 44.924 45.100 0.449 0.000 0.843 109 G HN 0.683 nan 8.290 nan 0.000 0.545 110 Q N 0.785 120.816 119.800 0.385 0.000 2.014 110 Q HA 0.211 4.549 4.340 -0.002 0.000 0.207 110 Q C 1.061 177.333 176.000 0.453 0.000 0.993 110 Q CA 1.034 57.051 55.803 0.358 0.000 0.850 110 Q CB -0.290 28.577 28.738 0.215 0.000 0.916 110 Q HN 1.323 nan 8.270 nan 0.000 0.417 111 G N -1.076 107.870 108.800 0.244 0.000 2.333 111 G HA2 0.261 4.220 3.960 -0.002 0.000 0.330 111 G HA3 0.261 4.220 3.960 -0.002 0.000 0.330 111 G C -1.514 173.335 174.900 -0.085 0.000 1.465 111 G CA -0.274 44.763 45.100 -0.104 0.000 0.996 111 G HN 0.286 nan 8.290 nan 0.000 0.655 112 T N -1.071 113.373 114.554 -0.183 0.000 3.105 112 T HA 0.640 4.989 4.350 -0.002 0.000 0.321 112 T C -0.661 174.002 174.700 -0.061 0.000 1.135 112 T CA 0.481 62.544 62.100 -0.063 0.000 1.053 112 T CB 1.550 70.412 68.868 -0.011 0.000 1.133 112 T HN 1.639 nan 8.240 nan 0.000 0.463 113 S N 3.601 119.286 115.700 -0.025 0.000 2.438 113 S HA 0.674 5.142 4.470 -0.002 0.000 0.293 113 S C -0.556 174.058 174.600 0.023 0.000 1.141 113 S CA -0.458 57.733 58.200 -0.015 0.000 1.080 113 S CB 0.240 63.434 63.200 -0.010 0.000 0.978 113 S HN 0.605 nan 8.310 nan 0.000 0.479 114 V N 5.551 125.500 119.914 0.057 0.000 2.417 114 V HA 0.502 4.621 4.120 -0.002 0.000 0.291 114 V C 0.136 176.267 176.094 0.062 0.000 1.024 114 V CA -0.576 61.778 62.300 0.090 0.000 0.861 114 V CB 1.890 33.857 31.823 0.239 0.000 0.985 114 V HN 0.927 nan 8.190 nan 0.000 0.436 115 T N 4.211 118.789 114.554 0.040 0.000 2.855 115 T HA 0.754 5.103 4.350 -0.002 0.000 0.281 115 T C -0.275 174.443 174.700 0.030 0.000 1.007 115 T CA -0.367 61.752 62.100 0.032 0.000 1.009 115 T CB 2.008 70.888 68.868 0.019 0.000 0.983 115 T HN 0.361 nan 8.240 nan 0.000 0.455 116 V N 0.000 119.933 119.914 0.032 0.000 2.409 116 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 116 V CA 0.000 62.315 62.300 0.025 0.000 1.235 116 V CB 0.000 31.845 31.823 0.037 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556