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 3hb3_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGD LVQPGGSLKL ScAASGFTFS SYTMSWVRQT PEKRLEWVAS DATA SEQUENCE INNGGGRTYY PDTVKGRFTI SRDNAKNTLY LQMSSLKSED TAMYYcVRHE DATA SEQUENCE YYYAMDYWGQ GTTVTVSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.539 176.600 -0.102 0.000 1.382 1 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 2 V N 2.872 122.653 119.914 -0.221 0.000 2.585 2 V HA 0.226 4.346 4.120 0.000 0.000 0.296 2 V C 0.157 176.105 176.094 -0.242 0.000 1.035 2 V CA 0.766 62.870 62.300 -0.327 0.000 1.084 2 V CB 0.738 32.002 31.823 -0.933 0.000 0.953 2 V HN 0.201 nan 8.190 nan 0.000 0.483 3 K N 4.293 124.636 120.400 -0.095 0.000 2.501 3 K HA 0.742 5.062 4.320 0.000 0.000 0.252 3 K C -1.642 174.962 176.600 0.006 0.000 0.934 3 K CA -0.398 55.866 56.287 -0.039 0.000 0.797 3 K CB 1.822 34.300 32.500 -0.038 0.000 1.270 3 K HN 0.557 nan 8.250 nan 0.000 0.431 4 L N 2.913 124.154 121.223 0.030 0.000 2.409 4 L HA 0.511 4.851 4.340 0.000 0.000 0.272 4 L C -1.095 175.798 176.870 0.039 0.000 0.980 4 L CA -0.718 54.141 54.840 0.031 0.000 0.826 4 L CB 2.248 44.328 42.059 0.036 0.000 1.268 4 L HN 0.547 nan 8.230 nan 0.000 0.407 5 Q N 3.513 123.322 119.800 0.015 0.000 2.337 5 Q HA 0.263 4.603 4.340 0.000 0.000 0.264 5 Q C -1.149 174.885 176.000 0.056 0.000 1.007 5 Q CA -0.551 55.275 55.803 0.039 0.000 0.727 5 Q CB 1.455 30.200 28.738 0.013 0.000 1.256 5 Q HN 0.545 nan 8.270 nan 0.000 0.467 6 E N 1.597 121.862 120.200 0.108 0.000 2.248 6 E HA 0.673 5.023 4.350 0.000 0.000 0.272 6 E C -0.856 175.826 176.600 0.137 0.000 1.008 6 E CA -0.671 55.836 56.400 0.177 0.000 0.856 6 E CB 1.762 31.651 29.700 0.316 0.000 1.120 6 E HN 0.507 nan 8.360 nan 0.000 0.397 7 S N -0.947 114.838 115.700 0.142 0.000 2.579 7 S HA 0.725 5.195 4.470 0.000 0.000 0.272 7 S C 0.354 174.991 174.600 0.062 0.000 1.141 7 S CA -0.366 57.885 58.200 0.084 0.000 0.843 7 S CB 1.609 64.845 63.200 0.060 0.000 1.122 7 S HN 1.112 nan 8.310 nan 0.000 0.468 8 G N -0.666 108.140 108.800 0.010 0.000 2.173 8 G HA2 0.429 4.389 3.960 0.000 0.000 0.142 8 G HA3 0.429 4.389 3.960 0.000 0.000 0.142 8 G C 0.823 175.670 174.900 -0.089 0.000 1.019 8 G CA 0.289 45.370 45.100 -0.031 0.000 0.699 8 G HN 2.442 nan 8.290 nan 0.000 0.495 9 G N -0.816 107.921 108.800 -0.104 0.000 2.327 9 G HA2 0.243 4.203 3.960 0.000 0.000 0.159 9 G HA3 0.243 4.203 3.960 0.000 0.000 0.159 9 G C -0.673 174.191 174.900 -0.060 0.000 1.056 9 G CA 0.449 45.514 45.100 -0.059 0.000 0.751 9 G HN 0.822 nan 8.290 nan 0.000 0.488 10 D N -1.085 119.263 120.400 -0.087 0.000 2.559 10 D HA 0.545 5.185 4.640 0.000 0.000 0.250 10 D C 0.458 176.722 176.300 -0.060 0.000 1.135 10 D CA -0.723 53.237 54.000 -0.067 0.000 0.955 10 D CB 1.873 42.631 40.800 -0.070 0.000 1.442 10 D HN 0.093 nan 8.370 nan 0.000 0.471 11 L N 2.218 123.417 121.223 -0.040 0.000 2.783 11 L HA 0.224 4.564 4.340 0.000 0.000 0.236 11 L C 0.614 177.467 176.870 -0.029 0.000 1.225 11 L CA -0.221 54.603 54.840 -0.027 0.000 1.026 11 L CB -0.165 41.885 42.059 -0.014 0.000 1.314 11 L HN 0.394 nan 8.230 nan 0.000 0.489 12 V N -1.536 118.352 119.914 -0.043 0.000 4.035 12 V HA -0.179 3.941 4.120 0.000 0.000 0.289 12 V C 0.140 176.219 176.094 -0.025 0.000 1.157 12 V CA 0.278 62.554 62.300 -0.040 0.000 1.277 12 V CB -0.042 31.745 31.823 -0.060 0.000 1.170 12 V HN 0.498 nan 8.190 nan 0.000 0.479 13 Q N -0.085 119.701 119.800 -0.023 0.000 2.359 13 Q HA 0.481 4.821 4.340 0.000 0.000 0.274 13 Q C -2.789 173.207 176.000 -0.007 0.000 1.074 13 Q CA -2.003 53.793 55.803 -0.011 0.000 0.810 13 Q CB 2.401 31.133 28.738 -0.011 0.000 1.342 13 Q HN 0.678 nan 8.270 nan 0.000 0.427 14 P HA -0.065 nan 4.420 nan 0.000 0.264 14 P C 0.664 177.967 177.300 0.005 0.000 1.179 14 P CA 1.397 64.502 63.100 0.009 0.000 0.763 14 P CB 0.377 32.085 31.700 0.013 0.000 0.806 15 G N 1.432 110.238 108.800 0.009 0.000 2.304 15 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 15 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 15 G C 0.731 175.629 174.900 -0.003 0.000 1.014 15 G CA 0.158 45.261 45.100 0.005 0.000 0.619 15 G HN 0.902 nan 8.290 nan 0.000 0.525 16 G N -0.316 108.478 108.800 -0.009 0.000 2.516 16 G HA2 0.658 4.619 3.960 0.000 0.000 0.276 16 G HA3 0.658 4.619 3.960 0.000 0.000 0.276 16 G C 0.269 175.147 174.900 -0.036 0.000 1.390 16 G CA 1.153 46.239 45.100 -0.024 0.000 1.050 16 G HN 1.849 nan 8.290 nan 0.000 0.519 17 S N -2.042 113.623 115.700 -0.059 0.000 2.570 17 S HA 0.722 5.192 4.470 0.000 0.000 0.270 17 S C -1.518 173.014 174.600 -0.114 0.000 1.149 17 S CA -0.626 57.524 58.200 -0.082 0.000 0.837 17 S CB 1.986 65.147 63.200 -0.064 0.000 1.124 17 S HN 1.523 nan 8.310 nan 0.000 0.465 18 L N 1.022 122.151 121.223 -0.158 0.000 2.789 18 L HA 0.636 4.976 4.340 0.000 0.000 0.254 18 L C -1.898 174.832 176.870 -0.232 0.000 0.952 18 L CA -0.265 54.462 54.840 -0.188 0.000 0.942 18 L CB 1.865 43.788 42.059 -0.227 0.000 1.502 18 L HN 1.033 nan 8.230 nan 0.000 0.425 19 K N 4.512 124.796 120.400 -0.193 0.000 2.463 19 K HA 0.749 5.069 4.320 0.000 0.000 0.255 19 K C -1.723 174.785 176.600 -0.154 0.000 0.942 19 K CA -0.618 55.563 56.287 -0.177 0.000 0.814 19 K CB 1.181 33.609 32.500 -0.120 0.000 1.122 19 K HN 0.703 nan 8.250 nan 0.000 0.425 20 L N 1.896 122.983 121.223 -0.226 0.000 2.375 20 L HA 0.508 4.849 4.340 0.000 0.000 0.268 20 L C 0.006 176.956 176.870 0.133 0.000 1.058 20 L CA -0.907 53.831 54.840 -0.170 0.000 0.803 20 L CB 1.884 43.637 42.059 -0.510 0.000 1.212 20 L HN 0.606 nan 8.230 nan 0.000 0.451 21 S N -0.042 115.813 115.700 0.257 0.000 2.548 21 S HA 0.539 5.009 4.470 0.000 0.000 0.286 21 S C -1.507 173.280 174.600 0.312 0.000 1.098 21 S CA -0.510 57.880 58.200 0.316 0.000 0.930 21 S CB 2.034 65.382 63.200 0.246 0.000 1.070 21 S HN 0.685 nan 8.310 nan 0.000 0.480 22 c N 3.182 121.858 118.600 0.127 0.000 2.446 22 c HA 0.836 5.406 4.570 0.000 0.000 0.329 22 c C -0.234 173.778 174.090 -0.131 0.000 1.166 22 c CA -0.384 55.952 56.329 0.012 0.000 1.341 22 c CB -0.413 42.013 42.510 -0.140 0.000 1.970 22 c HN 0.961 nan 8.230 nan 0.000 0.452 23 A N 4.633 127.389 122.820 -0.108 0.000 2.252 23 A HA 0.789 5.109 4.320 0.000 0.000 0.309 23 A C 0.134 177.602 177.584 -0.192 0.000 1.285 23 A CA 0.032 51.960 52.037 -0.181 0.000 0.900 23 A CB 0.538 19.465 19.000 -0.121 0.000 1.157 23 A HN 1.764 nan 8.150 nan 0.000 0.536 24 A N 2.807 125.432 122.820 -0.325 0.000 2.292 24 A HA 0.749 5.069 4.320 0.000 0.000 0.319 24 A C 0.366 177.708 177.584 -0.403 0.000 1.206 24 A CA 0.103 51.969 52.037 -0.285 0.000 0.835 24 A CB 0.429 19.313 19.000 -0.194 0.000 1.164 24 A HN 1.800 nan 8.150 nan 0.000 0.505 25 S N 0.876 116.390 115.700 -0.310 0.000 2.599 25 S HA 0.813 5.283 4.470 0.000 0.000 0.287 25 S C 0.370 174.806 174.600 -0.273 0.000 1.105 25 S CA -0.023 57.982 58.200 -0.326 0.000 0.899 25 S CB 1.553 64.638 63.200 -0.191 0.000 1.100 25 S HN 2.518 nan 8.310 nan 0.000 0.482 26 G N 0.206 108.856 108.800 -0.249 0.000 2.154 26 G HA2 0.053 4.013 3.960 0.000 0.000 0.186 26 G HA3 0.053 4.013 3.960 0.000 0.000 0.186 26 G C -0.277 174.637 174.900 0.023 0.000 1.000 26 G CA 0.119 45.167 45.100 -0.087 0.000 0.664 26 G HN 2.015 nan 8.290 nan 0.000 0.513 27 F N -2.570 117.316 119.950 -0.107 0.000 2.842 27 F HA 0.632 5.159 4.527 0.000 0.000 0.319 27 F C -0.233 175.561 175.800 -0.009 0.000 1.159 27 F CA -0.809 57.135 58.000 -0.092 0.000 0.902 27 F CB 0.332 39.185 39.000 -0.245 0.000 1.311 27 F HN 0.045 nan 8.300 nan 0.000 0.453 28 T N 3.357 118.097 114.554 0.310 0.000 2.848 28 T HA 0.089 4.440 4.350 0.000 0.000 0.283 28 T C 0.716 175.671 174.700 0.426 0.000 0.919 28 T CA 0.032 62.282 62.100 0.249 0.000 1.071 28 T CB -0.309 68.716 68.868 0.262 0.000 0.912 28 T HN 0.575 nan 8.240 nan 0.000 0.570 29 F N 3.842 123.748 119.950 -0.074 0.000 2.045 29 F HA -0.257 4.270 4.527 0.000 0.000 0.297 29 F C 2.375 178.334 175.800 0.264 0.000 1.114 29 F CA 2.315 60.328 58.000 0.022 0.000 1.207 29 F CB -0.528 38.347 39.000 -0.209 0.000 0.964 29 F HN 0.548 nan 8.300 nan 0.000 0.486 30 S N -1.527 114.272 115.700 0.166 0.000 2.660 30 S HA -0.027 4.443 4.470 0.000 0.000 0.228 30 S C 1.661 176.287 174.600 0.044 0.000 0.966 30 S CA 0.724 58.945 58.200 0.034 0.000 0.940 30 S CB -0.312 62.947 63.200 0.097 0.000 0.773 30 S HN 0.319 nan 8.310 nan 0.000 0.535 31 S N -0.001 115.795 115.700 0.160 0.000 2.517 31 S HA 0.336 4.806 4.470 0.000 0.000 0.214 31 S C -0.456 174.044 174.600 -0.167 0.000 0.991 31 S CA -0.155 58.066 58.200 0.034 0.000 0.906 31 S CB 0.026 63.279 63.200 0.090 0.000 0.789 31 S HN 0.605 nan 8.310 nan 0.000 0.513 32 Y N 0.546 120.783 120.300 -0.106 0.000 2.524 32 Y HA 0.518 5.068 4.550 0.000 0.000 0.344 32 Y C 0.461 176.254 175.900 -0.178 0.000 1.012 32 Y CA -1.029 56.976 58.100 -0.159 0.000 1.068 32 Y CB 1.103 39.434 38.460 -0.216 0.000 1.249 32 Y HN -0.258 nan 8.280 nan 0.000 0.468 33 T N 4.619 119.208 114.554 0.059 0.000 2.867 33 T HA 0.670 5.020 4.350 0.000 0.000 0.282 33 T C -0.592 174.179 174.700 0.119 0.000 1.000 33 T CA -0.597 61.571 62.100 0.113 0.000 1.042 33 T CB 0.251 69.222 68.868 0.171 0.000 0.973 33 T HN 0.347 nan 8.240 nan 0.000 0.465 34 M N 1.942 121.581 119.600 0.064 0.000 2.531 34 M HA 0.576 5.056 4.480 0.000 0.000 0.286 34 M C -0.650 175.594 176.300 -0.093 0.000 1.232 34 M CA -0.759 54.447 55.300 -0.157 0.000 0.877 34 M CB 2.097 34.579 32.600 -0.197 0.000 1.726 34 M HN 0.482 nan 8.290 nan 0.000 0.463 35 S N -0.080 115.416 115.700 -0.340 0.000 2.651 35 S HA 0.753 5.224 4.470 0.000 0.000 0.279 35 S C -2.087 172.279 174.600 -0.390 0.000 1.148 35 S CA -0.638 57.438 58.200 -0.206 0.000 0.837 35 S CB 1.828 64.833 63.200 -0.326 0.000 1.138 35 S HN 0.626 nan 8.310 nan 0.000 0.478 36 W N 0.973 122.298 121.300 0.040 0.000 2.573 36 W HA 0.735 5.395 4.660 0.000 0.000 0.326 36 W C -0.978 175.572 176.519 0.052 0.000 1.049 36 W CA -0.485 56.908 57.345 0.080 0.000 1.220 36 W CB 1.436 31.046 29.460 0.251 0.000 1.373 36 W HN 0.304 nan 8.180 nan 0.000 0.507 37 V N 4.099 124.166 119.914 0.254 0.000 2.668 37 V HA 0.521 4.641 4.120 0.000 0.000 0.304 37 V C -0.418 175.817 176.094 0.235 0.000 1.071 37 V CA -1.286 61.110 62.300 0.160 0.000 0.894 37 V CB 1.837 33.579 31.823 -0.135 0.000 1.008 37 V HN 0.586 nan 8.190 nan 0.000 0.425 38 R N 3.582 124.129 120.500 0.077 0.000 2.637 38 R HA 0.741 5.081 4.340 0.000 0.000 0.291 38 R C -0.809 175.541 176.300 0.084 0.000 0.963 38 R CA -0.848 55.160 56.100 -0.155 0.000 0.901 38 R CB 2.284 32.100 30.300 -0.807 0.000 1.160 38 R HN 0.660 nan 8.270 nan 0.000 0.457 39 Q N 2.450 122.342 119.800 0.153 0.000 2.347 39 Q HA 0.176 4.516 4.340 0.000 0.000 0.262 39 Q C -0.478 175.584 176.000 0.105 0.000 0.980 39 Q CA -0.577 55.340 55.803 0.189 0.000 0.867 39 Q CB 1.567 30.497 28.738 0.320 0.000 1.242 39 Q HN 0.816 nan 8.270 nan 0.000 0.453 40 T N 0.971 115.579 114.554 0.090 0.000 2.726 40 T HA 0.241 4.591 4.350 0.000 0.000 0.294 40 T C -1.870 172.880 174.700 0.084 0.000 1.013 40 T CA -1.228 60.923 62.100 0.085 0.000 0.996 40 T CB 0.473 69.387 68.868 0.078 0.000 1.016 40 T HN 0.446 nan 8.240 nan 0.000 0.529 41 P HA 0.041 nan 4.420 nan 0.000 0.223 41 P C 0.612 177.946 177.300 0.057 0.000 1.151 41 P CA 0.695 63.834 63.100 0.066 0.000 0.787 41 P CB -0.092 31.644 31.700 0.060 0.000 0.788 42 E N -0.039 120.194 120.200 0.055 0.000 2.463 42 E HA 0.041 4.391 4.350 0.000 0.000 0.191 42 E C 0.272 176.902 176.600 0.050 0.000 1.083 42 E CA 0.017 56.446 56.400 0.047 0.000 0.872 42 E CB -0.657 29.067 29.700 0.041 0.000 0.966 42 E HN 0.048 nan 8.360 nan 0.000 0.491 43 K N -0.250 120.187 120.400 0.062 0.000 3.291 43 K HA -0.220 4.100 4.320 0.000 0.000 0.290 43 K C -0.211 176.429 176.600 0.067 0.000 1.235 43 K CA 0.364 56.691 56.287 0.066 0.000 0.848 43 K CB -1.790 30.739 32.500 0.049 0.000 1.295 43 K HN 0.202 nan 8.250 nan 0.000 0.497 44 R N 0.748 121.292 120.500 0.074 0.000 2.357 44 R HA 0.424 4.764 4.340 0.000 0.000 0.296 44 R C 0.190 176.556 176.300 0.110 0.000 1.052 44 R CA -0.383 55.764 56.100 0.079 0.000 0.988 44 R CB 0.627 30.969 30.300 0.071 0.000 1.025 44 R HN 0.097 nan 8.270 nan 0.000 0.469 45 L N 3.094 124.394 121.223 0.128 0.000 2.276 45 L HA 0.371 4.711 4.340 0.000 0.000 0.286 45 L C -0.021 176.962 176.870 0.188 0.000 1.061 45 L CA 0.011 54.962 54.840 0.184 0.000 0.807 45 L CB 1.379 43.570 42.059 0.219 0.000 1.177 45 L HN 0.587 nan 8.230 nan 0.000 0.429 46 E N 2.049 122.368 120.200 0.198 0.000 2.272 46 E HA 0.268 4.618 4.350 0.000 0.000 0.269 46 E C -1.732 175.041 176.600 0.288 0.000 0.877 46 E CA -0.742 55.778 56.400 0.199 0.000 0.755 46 E CB 1.991 31.769 29.700 0.131 0.000 1.192 46 E HN 0.416 nan 8.360 nan 0.000 0.422 47 W N 6.028 127.381 121.300 0.088 0.000 2.314 47 W HA 0.346 5.006 4.660 0.000 0.000 0.310 47 W C -0.729 175.861 176.519 0.117 0.000 1.075 47 W CA -0.786 56.619 57.345 0.100 0.000 1.253 47 W CB 0.951 30.454 29.460 0.072 0.000 1.238 47 W HN 0.392 nan 8.180 nan 0.000 0.440 48 V N 5.324 125.618 119.914 0.633 0.000 3.125 48 V HA 0.419 4.539 4.120 0.000 0.000 0.249 48 V C 0.646 177.069 176.094 0.549 0.000 1.113 48 V CA 1.391 63.981 62.300 0.484 0.000 1.106 48 V CB -0.152 31.949 31.823 0.462 0.000 0.768 48 V HN 0.668 nan 8.190 nan 0.000 0.468 49 A N -1.629 121.594 122.820 0.671 0.000 2.597 49 A HA 0.750 5.070 4.320 0.000 0.000 0.292 49 A C -0.857 177.063 177.584 0.559 0.000 1.057 49 A CA -0.249 52.063 52.037 0.458 0.000 0.674 49 A CB 1.645 20.974 19.000 0.547 0.000 1.278 49 A HN -0.008 nan 8.150 nan 0.000 0.416 50 S N -0.306 115.591 115.700 0.328 0.000 2.533 50 S HA 0.740 5.210 4.470 0.000 0.000 0.271 50 S C -1.379 173.375 174.600 0.257 0.000 1.143 50 S CA -0.313 58.145 58.200 0.430 0.000 0.891 50 S CB 1.436 64.993 63.200 0.595 0.000 1.105 50 S HN 1.241 nan 8.310 nan 0.000 0.468 51 I N 3.251 123.970 120.570 0.248 0.000 2.730 51 I HA 0.545 4.715 4.170 0.000 0.000 0.298 51 I C -0.575 175.656 176.117 0.190 0.000 1.089 51 I CA -0.772 60.628 61.300 0.166 0.000 1.041 51 I CB 1.730 39.815 38.000 0.141 0.000 1.235 51 I HN 0.823 nan 8.210 nan 0.000 0.423 52 N N 4.433 123.227 118.700 0.158 0.000 2.374 52 N HA 0.136 4.876 4.740 0.000 0.000 0.284 52 N C 0.275 175.822 175.510 0.061 0.000 1.280 52 N CA -0.122 53.013 53.050 0.143 0.000 0.963 52 N CB -0.013 38.565 38.487 0.150 0.000 1.141 52 N HN 0.588 nan 8.380 nan 0.000 0.565 53 N N -0.968 117.749 118.700 0.029 0.000 2.025 53 N HA -0.068 4.672 4.740 0.000 0.000 0.194 53 N C 1.530 177.037 175.510 -0.005 0.000 1.044 53 N CA 2.130 55.169 53.050 -0.018 0.000 0.851 53 N CB -0.975 37.498 38.487 -0.023 0.000 1.036 53 N HN 0.815 nan 8.380 nan 0.000 0.422 54 G N -2.006 106.809 108.800 0.026 0.000 2.683 54 G HA2 0.288 4.249 3.960 0.000 0.000 0.213 54 G HA3 0.288 4.249 3.960 0.000 0.000 0.213 54 G C 0.874 175.811 174.900 0.062 0.000 1.142 54 G CA 0.770 45.897 45.100 0.045 0.000 0.793 54 G HN 0.601 nan 8.290 nan 0.000 0.534 55 G N -1.202 107.634 108.800 0.061 0.000 2.211 55 G HA2 -0.110 3.850 3.960 0.000 0.000 0.201 55 G HA3 -0.110 3.850 3.960 0.000 0.000 0.201 55 G C 1.253 176.186 174.900 0.054 0.000 0.997 55 G CA 0.402 45.546 45.100 0.075 0.000 0.652 55 G HN 0.985 nan 8.290 nan 0.000 0.500 56 G N -0.580 108.245 108.800 0.040 0.000 2.679 56 G HA2 0.279 4.240 3.960 0.000 0.000 0.212 56 G HA3 0.279 4.240 3.960 0.000 0.000 0.212 56 G C 0.767 175.661 174.900 -0.011 0.000 1.137 56 G CA 0.620 45.734 45.100 0.023 0.000 0.787 56 G HN 0.395 nan 8.290 nan 0.000 0.534 57 R N 0.173 120.654 120.500 -0.032 0.000 2.538 57 R HA 0.451 4.791 4.340 0.000 0.000 0.292 57 R C -0.886 175.236 176.300 -0.297 0.000 1.008 57 R CA -0.166 55.838 56.100 -0.161 0.000 0.896 57 R CB 1.649 31.904 30.300 -0.076 0.000 1.187 57 R HN 0.226 nan 8.270 nan 0.000 0.440 58 T N -0.430 113.805 114.554 -0.531 0.000 2.906 58 T HA 0.771 5.121 4.350 0.000 0.000 0.295 58 T C -0.918 173.229 174.700 -0.922 0.000 1.075 58 T CA -0.650 61.133 62.100 -0.529 0.000 1.005 58 T CB 1.778 70.520 68.868 -0.210 0.000 1.136 58 T HN 0.369 nan 8.240 nan 0.000 0.498 59 Y N -0.501 119.506 120.300 -0.487 0.000 2.544 59 Y HA 0.679 5.229 4.550 0.000 0.000 0.342 59 Y C -1.345 174.158 175.900 -0.663 0.000 1.062 59 Y CA -1.176 56.674 58.100 -0.417 0.000 1.023 59 Y CB 2.186 40.479 38.460 -0.278 0.000 1.308 59 Y HN 0.792 nan 8.280 nan 0.000 0.457 60 Y N 1.461 121.822 120.300 0.101 0.000 2.519 60 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 60 Y C -2.542 173.329 175.900 -0.048 0.000 1.089 60 Y CA -2.372 55.750 58.100 0.036 0.000 1.025 60 Y CB 1.641 40.122 38.460 0.036 0.000 1.318 60 Y HN 0.341 nan 8.280 nan 0.000 0.452 61 P HA 0.077 nan 4.420 nan 0.000 0.272 61 P C -0.045 177.254 177.300 -0.002 0.000 1.240 61 P CA 0.035 63.132 63.100 -0.005 0.000 0.791 61 P CB 1.316 32.999 31.700 -0.029 0.000 0.978 62 D N -0.238 120.146 120.400 -0.027 0.000 2.224 62 D HA -0.100 4.540 4.640 0.000 0.000 0.205 62 D C 1.753 178.012 176.300 -0.069 0.000 0.965 62 D CA 1.636 55.613 54.000 -0.039 0.000 0.852 62 D CB -0.589 40.193 40.800 -0.030 0.000 0.947 62 D HN 0.520 nan 8.370 nan 0.000 0.494 63 T N -0.804 113.707 114.554 -0.072 0.000 2.836 63 T HA -0.182 4.168 4.350 0.000 0.000 0.268 63 T C 1.826 176.412 174.700 -0.190 0.000 1.080 63 T CA 1.724 63.766 62.100 -0.097 0.000 1.128 63 T CB -0.361 68.463 68.868 -0.074 0.000 0.839 63 T HN 0.186 nan 8.240 nan 0.000 0.507 64 V N -3.769 115.988 119.914 -0.262 0.000 3.392 64 V HA 0.473 4.593 4.120 0.000 0.000 0.294 64 V C 0.400 176.271 176.094 -0.371 0.000 1.561 64 V CA -0.845 61.144 62.300 -0.520 0.000 1.056 64 V CB -0.298 30.840 31.823 -1.141 0.000 0.882 64 V HN 0.265 nan 8.190 nan 0.000 0.440 65 K N 1.341 121.609 120.400 -0.221 0.000 2.489 65 K HA 0.408 4.728 4.320 0.000 0.000 0.278 65 K C 1.404 177.883 176.600 -0.200 0.000 1.000 65 K CA 1.424 57.581 56.287 -0.218 0.000 1.012 65 K CB 0.352 32.797 32.500 -0.091 0.000 0.903 65 K HN 0.897 nan 8.250 nan 0.000 0.485 66 G N 3.560 112.213 108.800 -0.244 0.000 2.284 66 G HA2 -0.316 3.644 3.960 0.000 0.000 0.247 66 G HA3 -0.316 3.644 3.960 0.000 0.000 0.247 66 G C 0.990 175.824 174.900 -0.110 0.000 1.012 66 G CA 0.517 45.527 45.100 -0.149 0.000 0.618 66 G HN 0.714 nan 8.290 nan 0.000 0.521 67 R N -1.216 119.222 120.500 -0.102 0.000 2.164 67 R HA 0.345 4.685 4.340 0.000 0.000 0.198 67 R C 0.222 176.708 176.300 0.309 0.000 1.028 67 R CA 0.252 56.390 56.100 0.064 0.000 1.083 67 R CB 0.228 30.568 30.300 0.067 0.000 1.026 67 R HN 0.260 nan 8.270 nan 0.000 0.514 68 F N 1.203 121.064 119.950 -0.147 0.000 2.404 68 F HA 0.326 4.853 4.527 0.000 0.000 0.339 68 F C 0.355 176.075 175.800 -0.133 0.000 1.105 68 F CA -0.881 57.072 58.000 -0.079 0.000 1.087 68 F CB 1.574 40.609 39.000 0.058 0.000 1.143 68 F HN -0.284 nan 8.300 nan 0.000 0.491 69 T N 4.923 119.578 114.554 0.169 0.000 2.779 69 T HA 0.486 4.836 4.350 0.000 0.000 0.280 69 T C -0.147 174.765 174.700 0.354 0.000 0.987 69 T CA -0.417 61.831 62.100 0.246 0.000 0.966 69 T CB 1.278 70.228 68.868 0.137 0.000 0.933 69 T HN 0.432 nan 8.240 nan 0.000 0.442 70 I N 3.625 124.510 120.570 0.524 0.000 2.440 70 I HA 0.582 4.752 4.170 0.000 0.000 0.294 70 I C 0.076 176.417 176.117 0.372 0.000 0.995 70 I CA 0.094 61.676 61.300 0.469 0.000 1.306 70 I CB 0.791 39.081 38.000 0.483 0.000 1.407 70 I HN 0.806 nan 8.210 nan 0.000 0.501 71 S N 6.940 122.880 115.700 0.399 0.000 2.596 71 S HA 0.748 5.218 4.470 0.000 0.000 0.270 71 S C -1.052 173.788 174.600 0.400 0.000 1.155 71 S CA -1.044 57.366 58.200 0.351 0.000 0.827 71 S CB 2.178 65.565 63.200 0.312 0.000 1.130 71 S HN 0.825 nan 8.310 nan 0.000 0.467 72 R N 0.158 120.863 120.500 0.343 0.000 2.698 72 R HA 0.702 5.042 4.340 0.000 0.000 0.275 72 R C -2.205 174.290 176.300 0.325 0.000 1.001 72 R CA -0.708 55.591 56.100 0.331 0.000 0.896 72 R CB 1.577 32.069 30.300 0.320 0.000 1.218 72 R HN 0.561 nan 8.270 nan 0.000 0.462 73 D N 1.565 122.128 120.400 0.272 0.000 2.453 73 D HA 0.223 4.863 4.640 0.000 0.000 0.238 73 D C -0.522 175.872 176.300 0.157 0.000 1.088 73 D CA -0.566 53.563 54.000 0.215 0.000 0.854 73 D CB 1.236 42.180 40.800 0.240 0.000 1.076 73 D HN 0.539 nan 8.370 nan 0.000 0.533 74 N N 2.092 120.919 118.700 0.212 0.000 2.398 74 N HA 0.063 4.803 4.740 0.000 0.000 0.188 74 N C 1.047 176.619 175.510 0.105 0.000 1.122 74 N CA 0.195 53.389 53.050 0.239 0.000 0.866 74 N CB 0.651 39.282 38.487 0.241 0.000 0.970 74 N HN 0.489 nan 8.380 nan 0.000 0.462 75 A N 0.145 123.000 122.820 0.058 0.000 1.997 75 A HA 0.125 4.445 4.320 0.000 0.000 0.212 75 A C 1.847 179.413 177.584 -0.029 0.000 1.178 75 A CA 0.765 52.815 52.037 0.022 0.000 0.698 75 A CB 0.263 19.282 19.000 0.031 0.000 0.842 75 A HN 0.049 nan 8.150 nan 0.000 0.458 76 K N -0.560 119.804 120.400 -0.060 0.000 2.374 76 K HA 0.108 4.428 4.320 0.000 0.000 0.202 76 K C -0.530 175.887 176.600 -0.305 0.000 1.040 76 K CA -0.067 56.142 56.287 -0.129 0.000 1.085 76 K CB 0.476 32.942 32.500 -0.058 0.000 0.873 76 K HN 0.346 nan 8.250 nan 0.000 0.539 77 N N 1.948 120.349 118.700 -0.498 0.000 2.758 77 N HA -0.128 4.612 4.740 0.000 0.000 0.248 77 N C -0.971 173.803 175.510 -1.226 0.000 1.076 77 N CA 1.666 54.016 53.050 -1.167 0.000 0.696 77 N CB -1.739 36.275 38.487 -0.787 0.000 0.979 77 N HN 0.439 nan 8.380 nan 0.000 0.550 78 T N -2.705 111.307 114.554 -0.903 0.000 2.876 78 T HA 0.686 5.036 4.350 0.000 0.000 0.289 78 T C -0.270 174.139 174.700 -0.485 0.000 1.014 78 T CA -1.006 60.700 62.100 -0.656 0.000 0.986 78 T CB 2.700 71.264 68.868 -0.507 0.000 1.021 78 T HN 0.138 nan 8.240 nan 0.000 0.458 79 L N 2.709 123.716 121.223 -0.360 0.000 2.329 79 L HA 0.739 5.079 4.340 0.000 0.000 0.279 79 L C -1.780 174.972 176.870 -0.197 0.000 1.014 79 L CA -0.735 54.041 54.840 -0.107 0.000 0.814 79 L CB 0.984 43.059 42.059 0.027 0.000 1.257 79 L HN 0.764 nan 8.230 nan 0.000 0.424 80 Y N 4.648 125.223 120.300 0.459 0.000 2.485 80 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 80 Y C -0.785 175.361 175.900 0.409 0.000 0.998 80 Y CA -0.958 57.383 58.100 0.402 0.000 1.059 80 Y CB 1.904 40.485 38.460 0.201 0.000 1.234 80 Y HN 0.442 nan 8.280 nan 0.000 0.461 81 L N 3.063 124.366 121.223 0.133 0.000 2.442 81 L HA 0.442 4.782 4.340 0.000 0.000 0.261 81 L C -0.847 175.862 176.870 -0.268 0.000 1.000 81 L CA -0.801 53.868 54.840 -0.286 0.000 0.882 81 L CB 1.177 42.537 42.059 -1.165 0.000 1.207 81 L HN 0.629 nan 8.230 nan 0.000 0.443 82 Q N 4.730 124.463 119.800 -0.112 0.000 2.348 82 Q HA 0.411 4.751 4.340 0.000 0.000 0.251 82 Q C -0.980 174.878 176.000 -0.237 0.000 1.113 82 Q CA 0.592 56.307 55.803 -0.146 0.000 0.902 82 Q CB 0.311 29.015 28.738 -0.056 0.000 1.333 82 Q HN 0.633 nan 8.270 nan 0.000 0.457 83 M N 1.643 121.012 119.600 -0.386 0.000 2.478 83 M HA 0.635 5.115 4.480 0.000 0.000 0.327 83 M C -0.096 176.093 176.300 -0.184 0.000 1.187 83 M CA -0.757 54.270 55.300 -0.455 0.000 1.022 83 M CB 2.050 34.083 32.600 -0.946 0.000 1.629 83 M HN 0.585 nan 8.290 nan 0.000 0.461 84 S N -0.441 115.239 115.700 -0.034 0.000 2.596 84 S HA 0.609 5.079 4.470 0.000 0.000 0.270 84 S C -0.282 174.353 174.600 0.058 0.000 1.155 84 S CA -0.375 57.826 58.200 0.001 0.000 0.827 84 S CB 1.485 64.683 63.200 -0.003 0.000 1.130 84 S HN 0.889 nan 8.310 nan 0.000 0.467 85 S N -0.003 115.713 115.700 0.028 0.000 3.581 85 S HA -0.155 4.315 4.470 0.000 0.000 0.354 85 S C 0.183 174.818 174.600 0.058 0.000 1.059 85 S CA 0.656 58.877 58.200 0.034 0.000 1.060 85 S CB -2.196 61.021 63.200 0.029 0.000 0.908 85 S HN 0.789 nan 8.310 nan 0.000 0.475 86 L N 1.567 122.822 121.223 0.055 0.000 2.698 86 L HA -0.001 4.339 4.340 0.000 0.000 0.272 86 L C 1.335 178.247 176.870 0.069 0.000 1.154 86 L CA 0.396 55.285 54.840 0.081 0.000 0.964 86 L CB 0.150 42.227 42.059 0.031 0.000 1.272 86 L HN 0.268 nan 8.230 nan 0.000 0.483 87 K N 1.580 122.031 120.400 0.086 0.000 2.233 87 K HA 0.079 4.399 4.320 0.000 0.000 0.239 87 K C 1.134 177.778 176.600 0.073 0.000 1.064 87 K CA -0.040 56.285 56.287 0.064 0.000 0.884 87 K CB 0.339 32.870 32.500 0.052 0.000 1.166 87 K HN 0.467 nan 8.250 nan 0.000 0.512 88 S N -0.270 115.466 115.700 0.061 0.000 2.503 88 S HA -0.036 4.434 4.470 0.000 0.000 0.217 88 S C 1.299 175.946 174.600 0.078 0.000 0.999 88 S CA 0.402 58.639 58.200 0.061 0.000 0.914 88 S CB 0.021 63.248 63.200 0.044 0.000 0.782 88 S HN 0.504 nan 8.310 nan 0.000 0.520 89 E N 1.855 122.103 120.200 0.080 0.000 2.110 89 E HA -0.091 4.259 4.350 0.000 0.000 0.193 89 E C 1.164 177.846 176.600 0.136 0.000 0.988 89 E CA 1.383 57.835 56.400 0.086 0.000 0.804 89 E CB -0.271 29.468 29.700 0.065 0.000 0.745 89 E HN 0.520 nan 8.360 nan 0.000 0.458 90 D N 0.262 120.771 120.400 0.182 0.000 2.403 90 D HA -0.083 4.557 4.640 0.000 0.000 0.227 90 D C 0.278 176.768 176.300 0.316 0.000 0.995 90 D CA 0.876 55.059 54.000 0.306 0.000 0.928 90 D CB -0.599 40.402 40.800 0.335 0.000 0.887 90 D HN 0.198 nan 8.370 nan 0.000 0.529 91 T N -1.303 113.377 114.554 0.210 0.000 2.749 91 T HA 0.625 4.975 4.350 0.000 0.000 0.295 91 T C -0.213 174.621 174.700 0.224 0.000 0.936 91 T CA -0.511 61.709 62.100 0.199 0.000 1.060 91 T CB 1.417 70.350 68.868 0.109 0.000 0.904 91 T HN 0.058 nan 8.240 nan 0.000 0.500 92 A N 4.273 127.278 122.820 0.309 0.000 2.569 92 A HA 0.594 4.915 4.320 0.000 0.000 0.292 92 A C -0.571 177.178 177.584 0.275 0.000 1.032 92 A CA -1.074 51.097 52.037 0.222 0.000 0.669 92 A CB 0.934 19.971 19.000 0.063 0.000 1.290 92 A HN 0.922 nan 8.150 nan 0.000 0.422 93 M N 1.636 121.300 119.600 0.107 0.000 2.356 93 M HA 0.335 4.816 4.480 0.000 0.000 0.348 93 M C -1.553 174.692 176.300 -0.092 0.000 1.595 93 M CA 0.508 55.787 55.300 -0.034 0.000 1.095 93 M CB -1.029 31.492 32.600 -0.132 0.000 1.963 93 M HN 0.412 nan 8.290 nan 0.000 0.459 94 Y N 5.956 126.167 120.300 -0.148 0.000 2.434 94 Y HA 0.343 4.893 4.550 0.000 0.000 0.341 94 Y C -0.959 174.999 175.900 0.096 0.000 0.965 94 Y CA -0.444 57.681 58.100 0.041 0.000 1.205 94 Y CB 0.027 38.507 38.460 0.033 0.000 1.121 94 Y HN 0.525 nan 8.280 nan 0.000 0.507 95 Y N 1.164 121.715 120.300 0.419 0.000 2.301 95 Y HA 0.361 4.911 4.550 0.000 0.000 0.325 95 Y C 0.461 176.440 175.900 0.132 0.000 1.203 95 Y CA -0.782 57.498 58.100 0.299 0.000 1.255 95 Y CB 0.866 39.508 38.460 0.303 0.000 1.232 95 Y HN 0.512 nan 8.280 nan 0.000 0.501 96 c N 4.445 123.042 118.600 -0.007 0.000 2.341 96 c HA 0.864 5.434 4.570 0.000 0.000 0.338 96 c C -0.444 173.382 174.090 -0.439 0.000 1.257 96 c CA -0.471 55.511 56.329 -0.578 0.000 1.883 96 c CB -1.030 41.161 42.510 -0.532 0.000 2.334 96 c HN 0.700 nan 8.230 nan 0.000 0.524 97 V N 4.526 124.062 119.914 -0.630 0.000 2.841 97 V HA 0.653 4.773 4.120 0.000 0.000 0.310 97 V C -0.628 175.072 176.094 -0.657 0.000 1.090 97 V CA -0.911 60.954 62.300 -0.725 0.000 0.930 97 V CB 1.530 32.631 31.823 -1.204 0.000 1.014 97 V HN 0.989 nan 8.190 nan 0.000 0.425 98 R N 1.516 121.700 120.500 -0.527 0.000 2.312 98 R HA 0.516 4.856 4.340 0.000 0.000 0.311 98 R C -0.744 175.281 176.300 -0.459 0.000 1.004 98 R CA -0.494 55.337 56.100 -0.447 0.000 0.902 98 R CB 0.709 30.740 30.300 -0.449 0.000 1.073 98 R HN 0.994 nan 8.270 nan 0.000 0.457 99 H N 1.321 120.311 119.070 -0.134 0.000 2.487 99 H HA 0.243 4.799 4.556 0.000 0.000 0.333 99 H C -0.416 174.853 175.328 -0.099 0.000 1.114 99 H CA -0.401 55.583 56.048 -0.107 0.000 1.310 99 H CB 1.689 31.412 29.762 -0.066 0.000 1.462 99 H HN 0.514 nan 8.280 nan 0.000 0.516 100 E N 1.047 121.215 120.200 -0.053 0.000 2.445 100 E HA 0.236 4.586 4.350 0.000 0.000 0.273 100 E C -1.306 175.099 176.600 -0.326 0.000 0.961 100 E CA -1.101 55.069 56.400 -0.384 0.000 0.807 100 E CB 0.675 29.929 29.700 -0.744 0.000 1.362 100 E HN 0.510 nan 8.360 nan 0.000 0.453 101 Y N 1.509 121.738 120.300 -0.118 0.000 3.001 101 Y HA -0.307 4.243 4.550 0.000 0.000 0.187 101 Y C 0.006 175.861 175.900 -0.076 0.000 1.462 101 Y CA 1.030 59.042 58.100 -0.146 0.000 0.936 101 Y CB -2.814 35.628 38.460 -0.030 0.000 1.337 101 Y HN 0.682 nan 8.280 nan 0.000 0.428 102 Y N -3.490 116.753 120.300 -0.095 0.000 2.836 102 Y HA -0.477 4.073 4.550 0.000 0.000 0.470 102 Y C 1.319 176.961 175.900 -0.431 0.000 1.158 102 Y CA 1.534 59.478 58.100 -0.259 0.000 2.671 102 Y CB -1.905 36.490 38.460 -0.109 0.000 1.183 102 Y HN 0.301 nan 8.280 nan 0.000 0.621 103 Y N 0.570 120.945 120.300 0.124 0.000 2.660 103 Y HA 0.698 5.248 4.550 0.000 0.000 0.254 103 Y C 1.018 176.949 175.900 0.052 0.000 1.176 103 Y CA -0.285 57.732 58.100 -0.138 0.000 1.195 103 Y CB 0.119 38.506 38.460 -0.122 0.000 1.190 103 Y HN 0.548 nan 8.280 nan 0.000 0.535 104 A N 0.688 123.679 122.820 0.285 0.000 2.307 104 A HA 0.441 4.761 4.320 0.000 0.000 0.271 104 A C 0.063 177.819 177.584 0.287 0.000 1.188 104 A CA 0.125 52.333 52.037 0.285 0.000 0.810 104 A CB 0.183 19.369 19.000 0.309 0.000 1.123 104 A HN 0.378 nan 8.150 nan 0.000 0.509 105 M N 0.567 120.279 119.600 0.186 0.000 1.956 105 M HA 0.164 4.644 4.480 0.000 0.000 0.256 105 M C -0.288 176.048 176.300 0.059 0.000 0.869 105 M CA -0.352 54.931 55.300 -0.028 0.000 0.886 105 M CB 1.662 34.070 32.600 -0.321 0.000 1.739 105 M HN 0.825 nan 8.290 nan 0.000 0.381 106 D N 0.955 121.348 120.400 -0.011 0.000 2.219 106 D HA -0.124 4.517 4.640 0.000 0.000 0.205 106 D C -0.371 175.702 176.300 -0.379 0.000 0.970 106 D CA 1.542 55.469 54.000 -0.121 0.000 0.851 106 D CB 0.034 40.752 40.800 -0.136 0.000 0.943 106 D HN 0.351 nan 8.370 nan 0.000 0.488 107 Y N -1.691 118.609 120.300 -0.001 0.000 2.457 107 Y HA 0.427 4.977 4.550 0.000 0.000 0.343 107 Y C -1.117 174.777 175.900 -0.011 0.000 0.994 107 Y CA -1.229 56.889 58.100 0.029 0.000 1.031 107 Y CB 1.530 39.923 38.460 -0.111 0.000 1.246 107 Y HN -0.228 nan 8.280 nan 0.000 0.449 108 W N 1.830 123.136 121.300 0.010 0.000 2.600 108 W HA 0.655 5.315 4.660 0.000 0.000 0.325 108 W C 0.540 177.088 176.519 0.049 0.000 1.034 108 W CA -1.209 56.109 57.345 -0.044 0.000 1.226 108 W CB 1.568 30.924 29.460 -0.173 0.000 1.379 108 W HN 0.744 nan 8.180 nan 0.000 0.466 109 G N 2.336 111.291 108.800 0.258 0.000 2.846 109 G HA2 -0.001 3.959 3.960 0.000 0.000 0.257 109 G HA3 -0.001 3.959 3.960 0.000 0.000 0.257 109 G C 0.863 175.999 174.900 0.392 0.000 1.253 109 G CA -0.046 45.216 45.100 0.270 0.000 0.918 109 G HN 0.552 nan 8.290 nan 0.000 0.597 110 Q N -0.240 119.740 119.800 0.300 0.000 2.425 110 Q HA 0.267 4.608 4.340 0.000 0.000 0.204 110 Q C 0.829 177.024 176.000 0.325 0.000 0.933 110 Q CA 0.987 56.967 55.803 0.296 0.000 0.939 110 Q CB -0.223 28.618 28.738 0.172 0.000 1.044 110 Q HN 2.053 nan 8.270 nan 0.000 0.513 111 G N 0.536 109.480 108.800 0.239 0.000 3.055 111 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 111 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 111 G C -1.131 173.768 174.900 -0.002 0.000 1.087 111 G CA -0.163 44.868 45.100 -0.114 0.000 0.779 111 G HN 0.277 nan 8.290 nan 0.000 0.599 112 T N 1.523 116.096 114.554 0.033 0.000 2.792 112 T HA 0.700 5.050 4.350 0.000 0.000 0.280 112 T C 0.682 175.404 174.700 0.037 0.000 0.990 112 T CA 0.294 62.424 62.100 0.050 0.000 0.960 112 T CB 0.859 69.776 68.868 0.081 0.000 0.939 112 T HN 0.824 nan 8.240 nan 0.000 0.439 113 T N 4.208 118.773 114.554 0.018 0.000 2.869 113 T HA 0.522 4.873 4.350 0.000 0.000 0.295 113 T C -0.374 174.322 174.700 -0.007 0.000 0.987 113 T CA -0.378 61.741 62.100 0.031 0.000 1.109 113 T CB 0.846 69.730 68.868 0.027 0.000 0.932 113 T HN 0.447 nan 8.240 nan 0.000 0.518 114 V N 3.283 123.207 119.914 0.017 0.000 2.656 114 V HA 0.596 4.717 4.120 0.000 0.000 0.307 114 V C -0.156 175.950 176.094 0.020 0.000 1.051 114 V CA -0.739 61.523 62.300 -0.064 0.000 0.893 114 V CB 2.515 34.180 31.823 -0.263 0.000 0.999 114 V HN 0.985 nan 8.190 nan 0.000 0.426 115 T N 3.415 117.966 114.554 -0.004 0.000 2.949 115 T HA 0.451 4.801 4.350 0.000 0.000 0.300 115 T C -0.691 174.011 174.700 0.005 0.000 0.988 115 T CA -0.376 61.736 62.100 0.019 0.000 0.993 115 T CB 1.516 70.394 68.868 0.017 0.000 0.984 115 T HN 0.314 nan 8.240 nan 0.000 0.442 116 V N 3.082 123.010 119.914 0.023 0.000 2.277 116 V HA 0.551 4.671 4.120 0.000 0.000 0.269 116 V C 0.338 176.446 176.094 0.023 0.000 1.036 116 V CA -0.360 61.950 62.300 0.017 0.000 0.821 116 V CB 0.813 32.654 31.823 0.029 0.000 1.052 116 V HN 0.884 nan 8.190 nan 0.000 0.462 117 S N 2.974 118.683 115.700 0.014 0.000 2.786 117 S HA 0.856 5.326 4.470 0.000 0.000 0.307 117 S C -0.041 174.566 174.600 0.011 0.000 1.121 117 S CA -0.301 57.908 58.200 0.016 0.000 0.975 117 S CB 2.144 65.352 63.200 0.014 0.000 1.220 117 S HN 0.635 nan 8.310 nan 0.000 0.550 118 S N 0.000 115.707 115.700 0.011 0.000 2.498 118 S HA 0.000 4.470 4.470 0.000 0.000 0.327 118 S CA 0.000 58.205 58.200 0.008 0.000 1.107 118 S CB 0.000 63.206 63.200 0.009 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517