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 1dlw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFEQLGGQA AVQAVTAQFY ANIQADATVA TFFNGIDMPN QTNKTAAFLC DATA SEQUENCE AALGGPNAWT GRNLKEVHAN MGVSNAQFTT VIGHLRSALT GAGVAAALVE DATA SEQUENCE QTVAVAETVR GDVVTV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.645 174.600 0.075 0.000 1.055 1 S CA 0.000 58.244 58.200 0.073 0.000 1.107 1 S CB 0.000 63.269 63.200 0.116 0.000 0.593 2 L N 0.534 121.800 121.223 0.072 0.000 2.275 2 L HA 0.076 4.414 4.340 -0.003 0.000 0.215 2 L C 2.213 179.130 176.870 0.078 0.000 1.119 2 L CA 1.488 56.359 54.840 0.053 0.000 0.790 2 L CB -0.527 41.555 42.059 0.037 0.000 0.919 2 L HN 0.778 nan 8.230 nan 0.000 0.443 3 F N 0.896 120.830 119.950 -0.027 0.000 2.259 3 F HA -0.133 4.394 4.527 0.001 0.000 0.298 3 F C 2.253 178.044 175.800 -0.016 0.000 1.088 3 F CA 1.347 59.333 58.000 -0.024 0.000 1.358 3 F CB 0.045 39.031 39.000 -0.024 0.000 1.040 3 F HN 0.024 nan 8.300 nan 0.000 0.505 4 E N -0.143 120.039 120.200 -0.029 0.000 2.076 4 E HA -0.169 4.179 4.350 -0.003 0.000 0.190 4 E C 2.142 178.671 176.600 -0.118 0.000 0.979 4 E CA 0.957 57.287 56.400 -0.116 0.000 0.807 4 E CB -0.156 29.558 29.700 0.023 0.000 0.761 4 E HN 0.563 nan 8.360 nan 0.000 0.454 5 Q N 0.286 120.051 119.800 -0.059 0.000 2.226 5 Q HA -0.122 4.216 4.340 -0.003 0.000 0.204 5 Q C 2.055 178.008 176.000 -0.078 0.000 0.975 5 Q CA 0.834 56.605 55.803 -0.053 0.000 0.866 5 Q CB 0.009 28.732 28.738 -0.026 0.000 0.915 5 Q HN 0.307 nan 8.270 nan 0.000 0.440 6 L N -1.291 119.866 121.223 -0.111 0.000 2.492 6 L HA 0.055 4.393 4.340 -0.003 0.000 0.223 6 L C 1.319 178.099 176.870 -0.150 0.000 1.132 6 L CA 0.697 55.467 54.840 -0.116 0.000 0.850 6 L CB 0.163 42.155 42.059 -0.112 0.000 0.966 6 L HN 0.448 nan 8.230 nan 0.000 0.454 7 G N -1.242 107.437 108.800 -0.203 0.000 2.205 7 G HA2 0.045 4.003 3.960 -0.003 0.000 0.180 7 G HA3 0.045 4.003 3.960 -0.003 0.000 0.180 7 G C 0.518 175.252 174.900 -0.277 0.000 1.004 7 G CA -0.377 44.611 45.100 -0.186 0.000 0.670 7 G HN 0.792 nan 8.290 nan 0.000 0.496 8 G N -0.901 107.585 108.800 -0.523 0.000 2.422 8 G HA2 0.200 4.158 3.960 -0.003 0.000 0.607 8 G HA3 0.200 4.158 3.960 -0.003 0.000 0.607 8 G C 0.265 174.818 174.900 -0.578 0.000 1.270 8 G CA 0.614 45.292 45.100 -0.703 0.000 0.992 8 G HN 0.910 nan 8.290 nan 0.000 0.499 9 Q N -0.681 118.994 119.800 -0.208 0.000 2.124 9 Q HA 0.050 4.388 4.340 -0.003 0.000 0.202 9 Q C 2.927 178.967 176.000 0.065 0.000 0.977 9 Q CA 2.658 58.549 55.803 0.147 0.000 0.850 9 Q CB -0.321 28.577 28.738 0.266 0.000 0.901 9 Q HN 1.148 nan 8.270 nan 0.000 0.429 10 A N 0.150 122.973 122.820 0.006 0.000 1.968 10 A HA 0.012 4.330 4.320 -0.003 0.000 0.217 10 A C 2.161 179.740 177.584 -0.008 0.000 1.169 10 A CA 1.240 53.283 52.037 0.010 0.000 0.638 10 A CB -0.614 18.387 19.000 0.001 0.000 0.812 10 A HN 0.493 nan 8.150 nan 0.000 0.446 11 A N -0.447 122.341 122.820 -0.053 0.000 1.898 11 A HA 0.030 4.348 4.320 -0.003 0.000 0.216 11 A C 2.171 179.737 177.584 -0.031 0.000 1.181 11 A CA 1.696 53.698 52.037 -0.058 0.000 0.620 11 A CB -0.815 18.120 19.000 -0.107 0.000 0.819 11 A HN 0.352 nan 8.150 nan 0.000 0.442 12 V N -0.149 119.752 119.914 -0.020 0.000 2.427 12 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 12 V C 2.706 178.834 176.094 0.056 0.000 1.051 12 V CA 2.272 64.591 62.300 0.031 0.000 1.048 12 V CB -0.731 31.160 31.823 0.113 0.000 0.666 12 V HN 0.709 nan 8.190 nan 0.000 0.456 13 Q N 0.767 120.609 119.800 0.071 0.000 2.050 13 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 13 Q C 2.170 178.214 176.000 0.073 0.000 0.980 13 Q CA 2.356 58.211 55.803 0.086 0.000 0.840 13 Q CB -0.603 28.183 28.738 0.081 0.000 0.898 13 Q HN 0.580 nan 8.270 nan 0.000 0.424 14 A N -0.617 122.231 122.820 0.046 0.000 1.877 14 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 14 A C 2.300 179.909 177.584 0.042 0.000 1.186 14 A CA 1.701 53.762 52.037 0.039 0.000 0.620 14 A CB -0.941 18.070 19.000 0.019 0.000 0.822 14 A HN 0.287 nan 8.150 nan 0.000 0.443 15 V N -0.125 119.805 119.914 0.026 0.000 2.295 15 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 15 V C 2.759 178.881 176.094 0.048 0.000 1.049 15 V CA 2.506 64.816 62.300 0.016 0.000 1.024 15 V CB -1.275 30.534 31.823 -0.023 0.000 0.648 15 V HN 0.631 nan 8.190 nan 0.000 0.447 16 T N 0.372 114.964 114.554 0.063 0.000 2.788 16 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 16 T C 2.038 176.883 174.700 0.242 0.000 1.044 16 T CA 1.533 63.720 62.100 0.145 0.000 1.139 16 T CB -0.424 68.550 68.868 0.176 0.000 0.867 16 T HN 0.576 nan 8.240 nan 0.000 0.454 17 A N 1.275 124.200 122.820 0.174 0.000 1.902 17 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 17 A C 2.299 179.950 177.584 0.111 0.000 1.181 17 A CA 1.846 53.976 52.037 0.154 0.000 0.623 17 A CB -0.711 18.346 19.000 0.095 0.000 0.818 17 A HN 0.419 nan 8.150 nan 0.000 0.443 18 Q N -1.179 118.672 119.800 0.085 0.000 2.119 18 Q HA -0.125 4.213 4.340 -0.003 0.000 0.201 18 Q C 1.653 177.682 176.000 0.049 0.000 0.972 18 Q CA 1.822 57.656 55.803 0.052 0.000 0.847 18 Q CB -0.597 28.168 28.738 0.044 0.000 0.903 18 Q HN 0.622 nan 8.270 nan 0.000 0.433 19 F N -0.350 119.525 119.950 -0.126 0.000 2.095 19 F HA -0.236 4.288 4.527 -0.004 0.000 0.298 19 F C 1.433 177.018 175.800 -0.358 0.000 1.104 19 F CA 1.694 59.547 58.000 -0.244 0.000 1.232 19 F CB -0.613 38.184 39.000 -0.339 0.000 0.987 19 F HN 0.175 nan 8.300 nan 0.000 0.475 20 Y N -0.092 120.055 120.300 -0.254 0.000 2.314 20 Y HA -0.018 4.530 4.550 -0.004 0.000 0.293 20 Y C 2.600 178.272 175.900 -0.380 0.000 1.129 20 Y CA 0.828 58.636 58.100 -0.487 0.000 1.201 20 Y CB -0.738 37.515 38.460 -0.345 0.000 0.999 20 Y HN 0.186 nan 8.280 nan 0.000 0.541 21 A N 0.503 123.265 122.820 -0.098 0.000 1.902 21 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 21 A C 1.982 179.452 177.584 -0.189 0.000 1.181 21 A CA 1.862 53.835 52.037 -0.107 0.000 0.623 21 A CB -0.603 18.368 19.000 -0.049 0.000 0.818 21 A HN 0.397 nan 8.150 nan 0.000 0.443 22 N N 0.142 118.697 118.700 -0.241 0.000 2.120 22 N HA -0.102 4.636 4.740 -0.003 0.000 0.188 22 N C 1.622 176.678 175.510 -0.758 0.000 1.024 22 N CA 1.519 54.353 53.050 -0.360 0.000 0.852 22 N CB -0.455 37.906 38.487 -0.210 0.000 1.003 22 N HN 0.568 nan 8.380 nan 0.000 0.424 23 I N 1.390 121.488 120.570 -0.788 0.000 2.226 23 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 23 I C 2.160 178.056 176.117 -0.369 0.000 1.100 23 I CA 1.095 61.972 61.300 -0.705 0.000 1.374 23 I CB -0.188 37.418 38.000 -0.656 0.000 1.057 23 I HN 0.148 nan 8.210 nan 0.000 0.413 24 Q N 0.201 119.826 119.800 -0.292 0.000 2.364 24 Q HA -0.079 4.259 4.340 -0.003 0.000 0.207 24 Q C 2.036 177.970 176.000 -0.110 0.000 0.970 24 Q CA 1.188 56.903 55.803 -0.147 0.000 0.888 24 Q CB -0.065 28.598 28.738 -0.124 0.000 0.951 24 Q HN 0.562 nan 8.270 nan 0.000 0.469 25 A N 0.613 123.342 122.820 -0.153 0.000 2.251 25 A HA -0.022 4.296 4.320 -0.003 0.000 0.209 25 A C 0.178 177.726 177.584 -0.060 0.000 1.187 25 A CA 0.069 52.051 52.037 -0.092 0.000 0.823 25 A CB 0.333 19.283 19.000 -0.084 0.000 0.846 25 A HN 0.078 nan 8.150 nan 0.000 0.486 26 D N -0.323 120.031 120.400 -0.077 0.000 2.414 26 D HA 0.559 5.197 4.640 -0.003 0.000 0.232 26 D C 0.914 177.232 176.300 0.031 0.000 1.070 26 D CA 0.205 54.214 54.000 0.014 0.000 0.839 26 D CB 1.467 42.333 40.800 0.110 0.000 1.079 26 D HN 0.019 nan 8.370 nan 0.000 0.521 27 A N 2.786 125.622 122.820 0.027 0.000 2.125 27 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 27 A C 1.886 179.482 177.584 0.020 0.000 1.156 27 A CA 1.853 53.899 52.037 0.015 0.000 0.671 27 A CB -0.656 18.347 19.000 0.005 0.000 0.794 27 A HN 0.654 nan 8.150 nan 0.000 0.459 28 T N -2.991 111.595 114.554 0.053 0.000 3.072 28 T HA 0.053 4.401 4.350 -0.003 0.000 0.266 28 T C 1.141 175.896 174.700 0.092 0.000 1.127 28 T CA 1.464 63.600 62.100 0.059 0.000 1.107 28 T CB -0.208 68.709 68.868 0.081 0.000 0.910 28 T HN 0.885 nan 8.240 nan 0.000 0.513 29 V N -3.646 116.351 119.914 0.137 0.000 3.380 29 V HA 0.710 4.828 4.120 -0.003 0.000 0.277 29 V C 2.468 178.736 176.094 0.289 0.000 1.590 29 V CA 0.020 62.491 62.300 0.285 0.000 1.019 29 V CB -0.615 31.432 31.823 0.374 0.000 0.828 29 V HN 0.337 nan 8.190 nan 0.000 0.427 30 A N 1.476 124.384 122.820 0.146 0.000 1.972 30 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 30 A C 2.162 179.844 177.584 0.164 0.000 1.169 30 A CA 2.659 54.795 52.037 0.166 0.000 0.635 30 A CB -1.142 17.892 19.000 0.055 0.000 0.810 30 A HN 0.534 nan 8.150 nan 0.000 0.446 31 T N -0.346 114.206 114.554 -0.003 0.000 2.803 31 T HA -0.166 4.182 4.350 -0.003 0.000 0.269 31 T C 1.385 176.038 174.700 -0.078 0.000 1.052 31 T CA 1.567 63.610 62.100 -0.094 0.000 1.136 31 T CB -0.553 68.173 68.868 -0.237 0.000 0.864 31 T HN 0.531 nan 8.240 nan 0.000 0.467 32 F N 0.079 120.031 119.950 0.003 0.000 2.250 32 F HA 0.015 4.541 4.527 -0.002 0.000 0.301 32 F C 1.318 176.884 175.800 -0.389 0.000 1.077 32 F CA 0.727 58.607 58.000 -0.200 0.000 1.348 32 F CB -0.452 38.370 39.000 -0.298 0.000 1.040 32 F HN 0.173 nan 8.300 nan 0.000 0.509 33 F N -0.392 119.655 119.950 0.161 0.000 2.645 33 F HA 0.139 4.663 4.527 -0.004 0.000 0.300 33 F C 0.376 176.191 175.800 0.024 0.000 1.115 33 F CA -0.615 57.427 58.000 0.070 0.000 1.355 33 F CB -0.755 38.270 39.000 0.042 0.000 1.026 33 F HN -0.266 nan 8.300 nan 0.000 0.536 34 N N 0.834 119.599 118.700 0.108 0.000 2.447 34 N HA 0.235 4.973 4.740 -0.003 0.000 0.263 34 N C 1.257 176.792 175.510 0.042 0.000 1.226 34 N CA 1.119 54.205 53.050 0.060 0.000 0.906 34 N CB 0.659 39.157 38.487 0.019 0.000 1.060 34 N HN 0.414 nan 8.380 nan 0.000 0.468 35 G N 1.265 110.088 108.800 0.039 0.000 2.162 35 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.260 35 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.260 35 G C 0.056 174.973 174.900 0.028 0.000 0.976 35 G CA -0.174 44.940 45.100 0.024 0.000 0.655 35 G HN 0.497 nan 8.290 nan 0.000 0.533 36 I N 1.252 121.855 120.570 0.055 0.000 2.396 36 I HA 0.266 4.434 4.170 -0.003 0.000 0.292 36 I C 0.248 176.388 176.117 0.039 0.000 0.999 36 I CA -1.300 60.036 61.300 0.059 0.000 1.310 36 I CB 1.310 39.388 38.000 0.131 0.000 1.404 36 I HN 0.090 nan 8.210 nan 0.000 0.496 37 D N 6.753 127.162 120.400 0.016 0.000 2.342 37 D HA 0.028 4.666 4.640 -0.003 0.000 0.260 37 D C 0.913 177.194 176.300 -0.032 0.000 1.278 37 D CA -0.141 53.857 54.000 -0.003 0.000 0.910 37 D CB 0.838 41.638 40.800 0.001 0.000 1.079 37 D HN 0.233 nan 8.370 nan 0.000 0.496 38 M N 4.753 124.322 119.600 -0.052 0.000 2.200 38 M HA 0.008 4.486 4.480 -0.003 0.000 0.265 38 M C -0.859 175.377 176.300 -0.105 0.000 1.066 38 M CA 0.657 55.882 55.300 -0.125 0.000 1.127 38 M CB -2.028 30.498 32.600 -0.124 0.000 1.379 38 M HN 0.291 nan 8.290 nan 0.000 0.420 39 P HA -0.125 nan 4.420 nan 0.000 0.217 39 P C 1.378 178.676 177.300 -0.003 0.000 1.150 39 P CA 1.189 64.282 63.100 -0.011 0.000 0.832 39 P CB -0.284 31.418 31.700 0.004 0.000 0.787 40 N N -0.727 117.968 118.700 -0.008 0.000 2.188 40 N HA -0.191 4.547 4.740 -0.003 0.000 0.184 40 N C 1.741 177.257 175.510 0.009 0.000 1.018 40 N CA 1.004 54.063 53.050 0.015 0.000 0.858 40 N CB -0.146 38.352 38.487 0.017 0.000 0.989 40 N HN -0.008 nan 8.380 nan 0.000 0.426 41 Q N 0.573 120.326 119.800 -0.079 0.000 2.061 41 Q HA -0.096 4.242 4.340 -0.003 0.000 0.204 41 Q C 1.987 177.928 176.000 -0.097 0.000 0.984 41 Q CA 1.607 57.295 55.803 -0.191 0.000 0.846 41 Q CB -1.028 27.341 28.738 -0.615 0.000 0.902 41 Q HN 0.423 nan 8.270 nan 0.000 0.421 42 T N 1.667 116.178 114.554 -0.071 0.000 2.708 42 T HA -0.105 4.243 4.350 -0.003 0.000 0.266 42 T C 1.568 176.377 174.700 0.182 0.000 1.037 42 T CA 1.325 63.525 62.100 0.167 0.000 1.146 42 T CB -0.191 68.763 68.868 0.144 0.000 0.865 42 T HN 0.259 nan 8.240 nan 0.000 0.435 43 N N 1.112 119.889 118.700 0.128 0.000 2.084 43 N HA -0.056 4.682 4.740 -0.003 0.000 0.190 43 N C 1.915 177.549 175.510 0.206 0.000 1.030 43 N CA 0.974 54.112 53.050 0.147 0.000 0.849 43 N CB -0.167 38.387 38.487 0.111 0.000 1.012 43 N HN 0.276 nan 8.380 nan 0.000 0.423 44 K N 0.426 120.960 120.400 0.223 0.000 2.057 44 K HA 0.051 4.369 4.320 -0.003 0.000 0.206 44 K C 2.003 178.799 176.600 0.327 0.000 1.050 44 K CA 0.944 57.439 56.287 0.347 0.000 0.935 44 K CB -0.806 31.901 32.500 0.344 0.000 0.715 44 K HN 0.220 nan 8.250 nan 0.000 0.439 45 T N 1.550 116.267 114.554 0.272 0.000 2.821 45 T HA -0.083 4.265 4.350 -0.003 0.000 0.267 45 T C 1.996 176.834 174.700 0.229 0.000 1.046 45 T CA 1.344 63.598 62.100 0.257 0.000 1.139 45 T CB -0.183 68.958 68.868 0.455 0.000 0.871 45 T HN 0.300 nan 8.240 nan 0.000 0.454 46 A N 1.522 124.480 122.820 0.231 0.000 1.902 46 A HA 0.147 4.465 4.320 -0.003 0.000 0.217 46 A C 2.645 180.339 177.584 0.184 0.000 1.181 46 A CA 1.805 53.952 52.037 0.183 0.000 0.623 46 A CB -1.086 18.019 19.000 0.174 0.000 0.818 46 A HN 0.504 nan 8.150 nan 0.000 0.443 47 A N -1.169 121.795 122.820 0.240 0.000 1.902 47 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 47 A C 2.062 179.788 177.584 0.237 0.000 1.181 47 A CA 1.576 53.778 52.037 0.276 0.000 0.623 47 A CB -0.739 18.508 19.000 0.411 0.000 0.818 47 A HN 0.684 nan 8.150 nan 0.000 0.443 48 F N 0.557 120.479 119.950 -0.048 0.000 2.095 48 F HA -0.166 4.357 4.527 -0.007 0.000 0.298 48 F C 1.942 177.617 175.800 -0.208 0.000 1.104 48 F CA 1.889 59.617 58.000 -0.453 0.000 1.232 48 F CB -0.230 38.203 39.000 -0.945 0.000 0.987 48 F HN 0.143 nan 8.300 nan 0.000 0.475 49 L N -0.868 120.369 121.223 0.024 0.000 2.046 49 L HA -0.282 4.056 4.340 -0.003 0.000 0.208 49 L C 2.647 179.481 176.870 -0.061 0.000 1.077 49 L CA 1.229 56.054 54.840 -0.025 0.000 0.747 49 L CB -0.977 41.107 42.059 0.041 0.000 0.896 49 L HN 0.309 nan 8.230 nan 0.000 0.432 50 C N -0.285 119.014 119.300 -0.002 0.000 2.413 50 C HA -0.201 4.257 4.460 -0.003 0.000 0.276 50 C C 3.147 177.986 174.990 -0.252 0.000 1.236 50 C CA 0.832 59.820 59.018 -0.050 0.000 1.735 50 C CB -1.075 26.639 27.740 -0.042 0.000 2.031 50 C HN 0.633 nan 8.230 nan 0.000 0.474 51 A N 0.437 123.121 122.820 -0.226 0.000 1.877 51 A HA 0.052 4.370 4.320 -0.003 0.000 0.216 51 A C 2.363 179.786 177.584 -0.269 0.000 1.186 51 A CA 2.115 54.009 52.037 -0.239 0.000 0.620 51 A CB -0.979 17.927 19.000 -0.157 0.000 0.822 51 A HN 0.598 nan 8.150 nan 0.000 0.443 52 A N -0.663 121.931 122.820 -0.378 0.000 2.019 52 A HA 0.065 4.383 4.320 -0.003 0.000 0.219 52 A C 1.870 179.364 177.584 -0.151 0.000 1.164 52 A CA 1.293 53.141 52.037 -0.314 0.000 0.644 52 A CB -0.473 18.282 19.000 -0.409 0.000 0.805 52 A HN 0.464 nan 8.150 nan 0.000 0.449 53 L N -1.299 119.862 121.223 -0.104 0.000 2.611 53 L HA 0.251 4.589 4.340 -0.003 0.000 0.229 53 L C 1.436 178.316 176.870 0.018 0.000 1.137 53 L CA 0.501 55.340 54.840 -0.001 0.000 0.901 53 L CB -0.005 42.109 42.059 0.091 0.000 1.098 53 L HN 0.552 nan 8.230 nan 0.000 0.456 54 G N -0.237 108.517 108.800 -0.077 0.000 2.134 54 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.209 54 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.209 54 G C 0.516 175.311 174.900 -0.175 0.000 0.993 54 G CA -0.269 44.785 45.100 -0.076 0.000 0.669 54 G HN 0.483 nan 8.290 nan 0.000 0.519 55 G N 0.041 108.557 108.800 -0.474 0.000 2.651 55 G HA2 0.567 4.525 3.960 -0.003 0.000 0.260 55 G HA3 0.567 4.525 3.960 -0.003 0.000 0.260 55 G C -0.156 174.478 174.900 -0.445 0.000 1.216 55 G CA -0.051 44.464 45.100 -0.976 0.000 0.913 55 G HN 0.169 nan 8.290 nan 0.000 0.535 56 P HA 0.033 nan 4.420 nan 0.000 0.236 56 P C -0.153 177.071 177.300 -0.126 0.000 1.177 56 P CA 0.344 63.345 63.100 -0.165 0.000 0.773 56 P CB 0.392 32.037 31.700 -0.092 0.000 0.878 57 N N 0.782 119.389 118.700 -0.154 0.000 2.444 57 N HA 0.366 5.104 4.740 -0.003 0.000 0.262 57 N C -0.089 175.388 175.510 -0.054 0.000 0.974 57 N CA -0.349 52.653 53.050 -0.080 0.000 0.933 57 N CB 1.696 40.153 38.487 -0.051 0.000 1.137 57 N HN 0.004 nan 8.380 nan 0.000 0.498 58 A N 2.235 125.039 122.820 -0.027 0.000 2.406 58 A HA 0.051 4.369 4.320 -0.003 0.000 0.243 58 A C 0.107 177.745 177.584 0.090 0.000 1.082 58 A CA -0.550 51.494 52.037 0.012 0.000 0.786 58 A CB 0.396 19.399 19.000 0.005 0.000 1.029 58 A HN 0.787 nan 8.150 nan 0.000 0.495 59 W N 2.531 123.786 121.300 -0.076 0.000 2.303 59 W HA 0.292 4.953 4.660 0.002 0.000 0.318 59 W C -0.041 176.492 176.519 0.024 0.000 1.362 59 W CA 0.507 57.841 57.345 -0.018 0.000 1.234 59 W CB 0.958 30.406 29.460 -0.020 0.000 1.248 59 W HN 0.772 nan 8.180 nan 0.000 0.546 60 T N 2.067 116.255 114.554 -0.610 0.000 3.231 60 T HA 0.274 4.622 4.350 -0.003 0.000 0.292 60 T C 0.548 174.744 174.700 -0.839 0.000 1.001 60 T CA -0.026 61.739 62.100 -0.558 0.000 0.920 60 T CB 0.278 68.978 68.868 -0.280 0.000 1.140 60 T HN 0.381 nan 8.240 nan 0.000 0.525 61 G N 1.212 108.918 108.800 -1.824 0.000 2.509 61 G HA2 0.542 4.500 3.960 -0.003 0.000 0.269 61 G HA3 0.542 4.500 3.960 -0.003 0.000 0.269 61 G C -0.179 174.416 174.900 -0.509 0.000 1.416 61 G CA -1.220 43.082 45.100 -1.330 0.000 1.052 61 G HN 0.446 nan 8.290 nan 0.000 0.542 62 R N 0.111 120.618 120.500 0.011 0.000 2.738 62 R HA 0.057 4.395 4.340 -0.003 0.000 0.268 62 R C 0.355 176.875 176.300 0.368 0.000 1.062 62 R CA -0.441 55.756 56.100 0.161 0.000 1.158 62 R CB 0.317 30.700 30.300 0.137 0.000 1.046 62 R HN 0.556 nan 8.270 nan 0.000 0.493 63 N N 2.688 121.528 118.700 0.234 0.000 2.431 63 N HA -0.045 4.693 4.740 -0.003 0.000 0.265 63 N C 0.926 176.562 175.510 0.209 0.000 1.184 63 N CA 0.102 53.297 53.050 0.241 0.000 0.943 63 N CB 0.726 39.299 38.487 0.144 0.000 1.080 63 N HN 0.501 nan 8.380 nan 0.000 0.477 64 L N 3.462 124.812 121.223 0.211 0.000 2.131 64 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 64 L C 2.448 179.451 176.870 0.221 0.000 1.092 64 L CA 1.092 56.043 54.840 0.185 0.000 0.759 64 L CB -0.292 41.778 42.059 0.018 0.000 0.903 64 L HN 0.624 nan 8.230 nan 0.000 0.435 65 K N 0.712 121.187 120.400 0.126 0.000 2.057 65 K HA -0.200 4.118 4.320 -0.003 0.000 0.207 65 K C 1.910 178.562 176.600 0.088 0.000 1.049 65 K CA 1.480 57.822 56.287 0.091 0.000 0.931 65 K CB 0.076 32.605 32.500 0.049 0.000 0.714 65 K HN 0.332 nan 8.250 nan 0.000 0.440 66 E N -0.000 120.245 120.200 0.074 0.000 2.077 66 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 66 E C 1.979 178.589 176.600 0.018 0.000 0.989 66 E CA 1.299 57.726 56.400 0.044 0.000 0.800 66 E CB 0.038 29.763 29.700 0.042 0.000 0.746 66 E HN 0.078 nan 8.360 nan 0.000 0.452 67 V N 0.871 120.788 119.914 0.005 0.000 2.287 67 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 67 V C 1.460 177.411 176.094 -0.238 0.000 1.053 67 V CA 2.163 64.381 62.300 -0.138 0.000 1.027 67 V CB -0.520 31.161 31.823 -0.236 0.000 0.646 67 V HN 0.326 nan 8.190 nan 0.000 0.447 68 H N -0.540 118.512 119.070 -0.030 0.000 2.539 68 H HA 0.540 5.094 4.556 -0.005 0.000 0.269 68 H C 1.014 176.312 175.328 -0.050 0.000 0.980 68 H CA 0.235 56.248 56.048 -0.058 0.000 1.152 68 H CB -0.287 29.433 29.762 -0.070 0.000 1.407 68 H HN 0.456 nan 8.280 nan 0.000 0.564 69 A N 1.300 124.151 122.820 0.051 0.000 2.540 69 A HA -0.038 4.280 4.320 -0.003 0.000 0.239 69 A C 0.648 178.241 177.584 0.016 0.000 1.061 69 A CA -0.009 52.045 52.037 0.029 0.000 0.758 69 A CB -0.148 18.863 19.000 0.019 0.000 0.991 69 A HN 0.735 nan 8.150 nan 0.000 0.502 70 N N 1.022 119.734 118.700 0.020 0.000 2.710 70 N HA -0.206 4.532 4.740 -0.003 0.000 0.249 70 N C 0.548 176.080 175.510 0.036 0.000 1.059 70 N CA 1.368 54.433 53.050 0.025 0.000 0.720 70 N CB -0.861 37.638 38.487 0.019 0.000 0.983 70 N HN 0.814 nan 8.380 nan 0.000 0.544 71 M N -0.587 119.032 119.600 0.033 0.000 2.476 71 M HA 0.022 4.500 4.480 -0.003 0.000 0.262 71 M C 1.372 177.761 176.300 0.149 0.000 1.111 71 M CA 1.188 56.518 55.300 0.049 0.000 1.127 71 M CB 0.256 32.826 32.600 -0.051 0.000 1.376 71 M HN 0.392 nan 8.290 nan 0.000 0.465 72 G N 1.522 110.384 108.800 0.104 0.000 2.204 72 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.244 72 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.244 72 G C -0.272 174.747 174.900 0.199 0.000 1.062 72 G CA -0.268 44.928 45.100 0.161 0.000 0.798 72 G HN 0.298 nan 8.290 nan 0.000 0.496 73 V N 1.382 121.305 119.914 0.015 0.000 2.498 73 V HA 0.635 4.753 4.120 -0.003 0.000 0.279 73 V C 1.119 177.244 176.094 0.052 0.000 1.048 73 V CA 0.221 62.495 62.300 -0.043 0.000 0.967 73 V CB 1.432 33.116 31.823 -0.232 0.000 0.988 73 V HN 0.947 nan 8.190 nan 0.000 0.473 74 S N 3.844 119.614 115.700 0.115 0.000 2.730 74 S HA 0.342 4.810 4.470 -0.003 0.000 0.284 74 S C 0.862 175.522 174.600 0.099 0.000 1.153 74 S CA -0.735 57.520 58.200 0.093 0.000 0.995 74 S CB 0.991 64.254 63.200 0.106 0.000 1.058 74 S HN 0.599 nan 8.310 nan 0.000 0.552 75 N N 0.695 119.439 118.700 0.073 0.000 2.188 75 N HA -0.035 4.703 4.740 -0.003 0.000 0.184 75 N C 1.916 177.505 175.510 0.132 0.000 1.018 75 N CA 1.370 54.472 53.050 0.087 0.000 0.858 75 N CB -0.925 37.586 38.487 0.040 0.000 0.989 75 N HN 0.790 nan 8.380 nan 0.000 0.426 76 A N 1.131 124.013 122.820 0.103 0.000 1.933 76 A HA -0.157 4.162 4.320 -0.003 0.000 0.218 76 A C 2.154 179.809 177.584 0.119 0.000 1.175 76 A CA 1.207 53.301 52.037 0.095 0.000 0.628 76 A CB -0.446 18.599 19.000 0.075 0.000 0.814 76 A HN 0.340 nan 8.150 nan 0.000 0.444 77 Q N -2.004 117.889 119.800 0.155 0.000 2.083 77 Q HA -0.086 4.252 4.340 -0.003 0.000 0.198 77 Q C 1.881 177.976 176.000 0.159 0.000 0.969 77 Q CA 1.424 57.337 55.803 0.183 0.000 0.838 77 Q CB -0.251 28.645 28.738 0.264 0.000 0.900 77 Q HN 0.738 nan 8.270 nan 0.000 0.436 78 F N 1.105 121.075 119.950 0.034 0.000 2.102 78 F HA -0.216 4.308 4.527 -0.004 0.000 0.298 78 F C 2.206 178.023 175.800 0.029 0.000 1.105 78 F CA 1.568 59.577 58.000 0.014 0.000 1.239 78 F CB -0.215 38.770 39.000 -0.025 0.000 0.991 78 F HN -0.058 nan 8.300 nan 0.000 0.474 79 T N -0.742 113.921 114.554 0.181 0.000 2.788 79 T HA -0.184 4.164 4.350 -0.003 0.000 0.268 79 T C 1.882 176.561 174.700 -0.035 0.000 1.044 79 T CA 1.963 64.109 62.100 0.078 0.000 1.139 79 T CB -0.543 68.380 68.868 0.092 0.000 0.867 79 T HN 0.297 nan 8.240 nan 0.000 0.454 80 T N 1.541 116.080 114.554 -0.024 0.000 2.746 80 T HA -0.054 4.294 4.350 -0.003 0.000 0.267 80 T C 2.115 176.731 174.700 -0.139 0.000 1.039 80 T CA 0.771 62.818 62.100 -0.088 0.000 1.142 80 T CB -0.404 68.469 68.868 0.008 0.000 0.866 80 T HN 0.141 nan 8.240 nan 0.000 0.444 81 V N 1.685 121.563 119.914 -0.060 0.000 2.515 81 V HA -0.098 4.020 4.120 -0.003 0.000 0.250 81 V C 2.380 178.466 176.094 -0.013 0.000 1.058 81 V CA 1.034 63.331 62.300 -0.006 0.000 1.064 81 V CB -0.463 31.294 31.823 -0.109 0.000 0.675 81 V HN 0.460 nan 8.190 nan 0.000 0.461 82 I N 0.849 121.300 120.570 -0.198 0.000 2.394 82 I HA -0.123 4.045 4.170 -0.003 0.000 0.251 82 I C 2.556 178.623 176.117 -0.084 0.000 1.136 82 I CA 1.799 63.005 61.300 -0.157 0.000 1.425 82 I CB -1.649 36.261 38.000 -0.149 0.000 1.079 82 I HN 0.391 nan 8.210 nan 0.000 0.425 83 G N 0.036 108.756 108.800 -0.133 0.000 2.422 83 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 83 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 83 G C 1.513 176.324 174.900 -0.149 0.000 1.146 83 G CA 0.400 45.398 45.100 -0.170 0.000 0.769 83 G HN 0.382 nan 8.290 nan 0.000 0.547 84 H N -0.452 118.630 119.070 0.021 0.000 2.423 84 H HA 0.014 4.568 4.556 -0.004 0.000 0.297 84 H C 2.436 177.857 175.328 0.154 0.000 1.075 84 H CA 1.118 57.195 56.048 0.048 0.000 1.342 84 H CB -0.174 29.562 29.762 -0.043 0.000 1.395 84 H HN 0.328 nan 8.280 nan 0.000 0.530 85 L N 0.986 122.367 121.223 0.264 0.000 2.044 85 L HA -0.041 4.297 4.340 -0.003 0.000 0.205 85 L C 2.685 179.542 176.870 -0.021 0.000 1.075 85 L CA 1.387 56.242 54.840 0.026 0.000 0.747 85 L CB -0.459 41.426 42.059 -0.291 0.000 0.903 85 L HN -0.037 nan 8.230 nan 0.000 0.435 86 R N -0.516 119.970 120.500 -0.024 0.000 2.083 86 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 86 R C 2.382 178.677 176.300 -0.008 0.000 1.137 86 R CA 1.989 58.072 56.100 -0.029 0.000 0.951 86 R CB -0.370 29.908 30.300 -0.036 0.000 0.851 86 R HN 0.674 nan 8.270 nan 0.000 0.434 87 S N -0.028 115.680 115.700 0.013 0.000 2.383 87 S HA -0.050 4.418 4.470 -0.003 0.000 0.227 87 S C 2.186 176.805 174.600 0.032 0.000 1.026 87 S CA 0.814 59.029 58.200 0.025 0.000 0.981 87 S CB -0.287 62.940 63.200 0.044 0.000 0.818 87 S HN 0.467 nan 8.310 nan 0.000 0.472 88 A N 2.257 125.109 122.820 0.052 0.000 1.877 88 A HA 0.092 4.411 4.320 -0.003 0.000 0.216 88 A C 2.335 179.924 177.584 0.008 0.000 1.186 88 A CA 1.559 53.621 52.037 0.042 0.000 0.620 88 A CB -0.964 18.080 19.000 0.073 0.000 0.822 88 A HN 0.527 nan 8.150 nan 0.000 0.443 89 L N -0.697 120.519 121.223 -0.012 0.000 2.046 89 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 89 L C 2.805 179.665 176.870 -0.017 0.000 1.077 89 L CA 1.811 56.635 54.840 -0.026 0.000 0.747 89 L CB -0.886 41.148 42.059 -0.041 0.000 0.896 89 L HN 0.358 nan 8.230 nan 0.000 0.432 90 T N -0.518 114.029 114.554 -0.012 0.000 2.746 90 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 90 T C 1.843 176.539 174.700 -0.006 0.000 1.039 90 T CA 1.320 63.414 62.100 -0.010 0.000 1.142 90 T CB -0.624 68.239 68.868 -0.008 0.000 0.866 90 T HN 0.558 nan 8.240 nan 0.000 0.444 91 G N 0.890 109.690 108.800 0.000 0.000 2.443 91 G HA2 0.044 4.002 3.960 -0.003 0.000 0.219 91 G HA3 0.044 4.002 3.960 -0.003 0.000 0.219 91 G C 1.557 176.456 174.900 -0.001 0.000 1.131 91 G CA 0.657 45.759 45.100 0.003 0.000 0.775 91 G HN 0.596 nan 8.290 nan 0.000 0.547 92 A N -0.405 122.412 122.820 -0.005 0.000 2.238 92 A HA 0.471 4.789 4.320 -0.003 0.000 0.208 92 A C 1.968 179.544 177.584 -0.014 0.000 1.177 92 A CA 1.268 53.300 52.037 -0.009 0.000 0.804 92 A CB -0.378 18.614 19.000 -0.013 0.000 0.823 92 A HN 1.530 nan 8.150 nan 0.000 0.482 93 G N -1.490 107.302 108.800 -0.013 0.000 2.141 93 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.231 93 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.231 93 G C 0.147 175.036 174.900 -0.019 0.000 0.984 93 G CA 0.010 45.101 45.100 -0.015 0.000 0.660 93 G HN 0.761 nan 8.290 nan 0.000 0.525 94 V N 1.342 121.243 119.914 -0.021 0.000 2.655 94 V HA 0.524 4.642 4.120 -0.003 0.000 0.300 94 V C 1.342 177.424 176.094 -0.021 0.000 1.044 94 V CA 0.039 62.324 62.300 -0.025 0.000 1.095 94 V CB 0.980 32.785 31.823 -0.029 0.000 0.952 94 V HN 1.228 nan 8.190 nan 0.000 0.485 95 A N 4.387 127.195 122.820 -0.020 0.000 2.483 95 A HA 0.508 4.826 4.320 -0.003 0.000 0.238 95 A C 1.618 179.192 177.584 -0.016 0.000 1.070 95 A CA 0.354 52.381 52.037 -0.017 0.000 0.770 95 A CB 0.146 19.137 19.000 -0.016 0.000 1.008 95 A HN 1.372 nan 8.150 nan 0.000 0.497 96 A N 2.487 125.298 122.820 -0.014 0.000 1.903 96 A HA -0.005 4.313 4.320 -0.003 0.000 0.219 96 A C 2.449 180.025 177.584 -0.014 0.000 1.191 96 A CA 2.854 54.883 52.037 -0.013 0.000 0.638 96 A CB -1.224 17.769 19.000 -0.011 0.000 0.823 96 A HN 1.853 nan 8.150 nan 0.000 0.451 97 A N -0.944 121.869 122.820 -0.012 0.000 1.908 97 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 97 A C 2.147 179.724 177.584 -0.013 0.000 1.181 97 A CA 1.878 53.909 52.037 -0.011 0.000 0.627 97 A CB -0.574 18.420 19.000 -0.009 0.000 0.818 97 A HN 0.778 nan 8.150 nan 0.000 0.445 98 L N -0.295 120.919 121.223 -0.015 0.000 2.156 98 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 98 L C 2.316 179.173 176.870 -0.022 0.000 1.095 98 L CA 1.455 56.284 54.840 -0.018 0.000 0.770 98 L CB -0.395 41.651 42.059 -0.021 0.000 0.914 98 L HN 0.140 nan 8.230 nan 0.000 0.439 99 V N -0.168 119.732 119.914 -0.023 0.000 2.287 99 V HA -0.255 3.864 4.120 -0.003 0.000 0.248 99 V C 2.637 178.714 176.094 -0.027 0.000 1.053 99 V CA 1.874 64.158 62.300 -0.028 0.000 1.027 99 V CB -0.651 31.157 31.823 -0.025 0.000 0.646 99 V HN 0.438 nan 8.190 nan 0.000 0.447 100 E N -0.045 120.143 120.200 -0.020 0.000 2.106 100 E HA -0.221 4.127 4.350 -0.003 0.000 0.192 100 E C 2.269 178.861 176.600 -0.014 0.000 0.984 100 E CA 1.191 57.581 56.400 -0.016 0.000 0.806 100 E CB -0.327 29.366 29.700 -0.011 0.000 0.750 100 E HN 0.710 nan 8.360 nan 0.000 0.458 101 Q N -0.093 119.699 119.800 -0.013 0.000 2.119 101 Q HA -0.071 4.267 4.340 -0.003 0.000 0.201 101 Q C 2.087 178.079 176.000 -0.013 0.000 0.972 101 Q CA 1.639 57.436 55.803 -0.010 0.000 0.847 101 Q CB -0.110 28.623 28.738 -0.008 0.000 0.903 101 Q HN 0.200 nan 8.270 nan 0.000 0.433 102 T N 0.354 114.895 114.554 -0.021 0.000 2.812 102 T HA -0.078 4.270 4.350 -0.003 0.000 0.264 102 T C 2.033 176.709 174.700 -0.040 0.000 1.042 102 T CA 0.960 63.041 62.100 -0.031 0.000 1.140 102 T CB -0.172 68.671 68.868 -0.043 0.000 0.870 102 T HN 0.030 nan 8.240 nan 0.000 0.445 103 V N 1.817 121.707 119.914 -0.041 0.000 2.407 103 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 103 V C 2.859 178.947 176.094 -0.008 0.000 1.055 103 V CA 1.656 63.932 62.300 -0.040 0.000 1.049 103 V CB -1.110 30.693 31.823 -0.034 0.000 0.662 103 V HN 0.533 nan 8.190 nan 0.000 0.455 104 A N -0.505 122.314 122.820 -0.002 0.000 1.972 104 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 104 A C 2.346 179.941 177.584 0.019 0.000 1.169 104 A CA 1.913 53.957 52.037 0.012 0.000 0.635 104 A CB -0.514 18.489 19.000 0.005 0.000 0.810 104 A HN 0.363 nan 8.150 nan 0.000 0.446 105 V N -0.510 119.408 119.914 0.008 0.000 2.548 105 V HA -0.145 3.974 4.120 -0.003 0.000 0.249 105 V C 2.802 178.923 176.094 0.045 0.000 1.055 105 V CA 1.646 63.955 62.300 0.014 0.000 1.065 105 V CB -0.797 31.021 31.823 -0.007 0.000 0.681 105 V HN 0.582 nan 8.190 nan 0.000 0.462 106 A N -0.946 121.896 122.820 0.036 0.000 2.206 106 A HA -0.034 4.284 4.320 -0.003 0.000 0.211 106 A C 2.070 179.766 177.584 0.187 0.000 1.158 106 A CA 0.628 52.708 52.037 0.072 0.000 0.761 106 A CB -0.221 18.752 19.000 -0.045 0.000 0.801 106 A HN 0.501 nan 8.150 nan 0.000 0.473 107 E N -0.142 120.153 120.200 0.158 0.000 2.158 107 E HA -0.109 4.239 4.350 -0.003 0.000 0.191 107 E C 2.122 178.775 176.600 0.088 0.000 0.982 107 E CA 1.524 58.048 56.400 0.208 0.000 0.823 107 E CB -0.584 29.189 29.700 0.121 0.000 0.766 107 E HN 0.782 nan 8.360 nan 0.000 0.468 108 T N -0.497 114.094 114.554 0.062 0.000 2.996 108 T HA -0.093 4.255 4.350 -0.003 0.000 0.271 108 T C 1.841 176.545 174.700 0.006 0.000 1.126 108 T CA 1.194 63.308 62.100 0.023 0.000 1.103 108 T CB -0.476 68.416 68.868 0.039 0.000 0.870 108 T HN 0.101 nan 8.240 nan 0.000 0.528 109 V N -1.796 118.136 119.914 0.030 0.000 3.621 109 V HA 0.417 4.535 4.120 -0.003 0.000 0.285 109 V C 2.339 178.258 176.094 -0.291 0.000 1.346 109 V CA 0.123 62.397 62.300 -0.044 0.000 1.104 109 V CB -0.727 31.093 31.823 -0.006 0.000 0.913 109 V HN 0.377 nan 8.190 nan 0.000 0.432 110 R N 1.645 121.820 120.500 -0.542 0.000 2.096 110 R HA -0.130 4.208 4.340 -0.003 0.000 0.240 110 R C 2.156 178.095 176.300 -0.602 0.000 1.139 110 R CA 2.316 57.724 56.100 -1.153 0.000 0.952 110 R CB -0.917 28.839 30.300 -0.907 0.000 0.854 110 R HN 0.588 nan 8.270 nan 0.000 0.436 111 G N -0.120 108.485 108.800 -0.324 0.000 2.470 111 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.220 111 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.220 111 G C 0.749 175.553 174.900 -0.159 0.000 1.121 111 G CA 0.873 45.854 45.100 -0.199 0.000 0.766 111 G HN 0.390 nan 8.290 nan 0.000 0.553 112 D N -0.341 119.956 120.400 -0.172 0.000 2.301 112 D HA 0.045 4.683 4.640 -0.003 0.000 0.206 112 D C 2.524 178.729 176.300 -0.158 0.000 0.979 112 D CA 0.273 54.205 54.000 -0.113 0.000 0.874 112 D CB 0.448 41.206 40.800 -0.071 0.000 0.968 112 D HN 0.258 nan 8.370 nan 0.000 0.510 113 V N 0.527 120.264 119.914 -0.293 0.000 2.672 113 V HA 0.023 4.141 4.120 -0.003 0.000 0.242 113 V C 1.065 177.047 176.094 -0.188 0.000 1.059 113 V CA 0.333 62.427 62.300 -0.344 0.000 1.081 113 V CB 0.599 32.207 31.823 -0.358 0.000 0.752 113 V HN -0.094 nan 8.190 nan 0.000 0.472 114 V N 2.163 121.940 119.914 -0.230 0.000 2.508 114 V HA 0.195 4.313 4.120 -0.003 0.000 0.281 114 V C 1.275 177.316 176.094 -0.089 0.000 1.041 114 V CA 1.279 63.493 62.300 -0.142 0.000 1.016 114 V CB 0.882 32.592 31.823 -0.188 0.000 0.984 114 V HN 0.691 nan 8.190 nan 0.000 0.478 115 T N 0.769 115.298 114.554 -0.041 0.000 2.986 115 T HA 0.317 4.665 4.350 -0.003 0.000 0.264 115 T C 0.111 174.809 174.700 -0.003 0.000 0.964 115 T CA 0.480 62.568 62.100 -0.020 0.000 0.895 115 T CB 0.432 69.298 68.868 -0.003 0.000 1.163 115 T HN 0.631 nan 8.240 nan 0.000 0.517 116 V N 0.000 119.919 119.914 0.009 0.000 2.409 116 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 116 V CA 0.000 62.314 62.300 0.023 0.000 1.235 116 V CB 0.000 31.849 31.823 0.043 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556