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 1l6p_1_A DATA FIRST_RESID 4 DATA SEQUENCE DAPGRSQFVP ADQAFAFDFQ QNQHDLNLTW QIKDGYYLYR KQIRITPEHA DATA SEQUENCE KIADVQLPQG VWHEDEFYGK SEIYRDRLTL PVTINQASAG ATLTVTYQGc DATA SEQUENCE ADAGFcYPPE TKTVPLSEVV A 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.318 176.300 0.029 0.000 2.045 4 D CA 0.000 54.017 54.000 0.028 0.000 0.868 4 D CB 0.000 40.820 40.800 0.033 0.000 0.688 5 A N 3.390 126.226 122.820 0.027 0.000 2.577 5 A HA 0.384 4.594 4.320 -0.184 0.000 0.233 5 A C -1.867 175.737 177.584 0.035 0.000 1.076 5 A CA -0.400 51.654 52.037 0.027 0.000 0.767 5 A CB -0.348 18.666 19.000 0.024 0.000 1.017 5 A HN 0.370 nan 8.150 nan 0.000 0.511 6 P HA 0.245 nan 4.420 nan 0.000 0.267 6 P C 0.560 177.891 177.300 0.051 0.000 1.200 6 P CA 1.377 64.501 63.100 0.039 0.000 0.772 6 P CB 0.115 31.835 31.700 0.033 0.000 0.855 7 G N 1.367 110.202 108.800 0.060 0.000 2.325 7 G HA2 -0.122 3.727 3.960 -0.184 0.000 0.274 7 G HA3 -0.122 3.727 3.960 -0.184 0.000 0.274 7 G C 0.798 175.758 174.900 0.099 0.000 0.921 7 G CA 0.460 45.610 45.100 0.083 0.000 1.340 7 G HN 0.890 nan 8.290 nan 0.000 0.447 8 R N -0.611 119.947 120.500 0.096 0.000 2.507 8 R HA 0.558 4.787 4.340 -0.184 0.000 0.230 8 R C 2.217 178.581 176.300 0.106 0.000 0.897 8 R CA 1.565 57.717 56.100 0.086 0.000 1.006 8 R CB -0.319 30.017 30.300 0.059 0.000 1.341 8 R HN 1.502 nan 8.270 nan 0.000 0.604 9 S N 0.257 116.027 115.700 0.117 0.000 2.572 9 S HA 0.043 4.402 4.470 -0.184 0.000 0.228 9 S C 0.946 175.663 174.600 0.195 0.000 0.963 9 S CA -0.173 58.103 58.200 0.127 0.000 0.939 9 S CB 0.542 63.798 63.200 0.093 0.000 0.804 9 S HN 0.424 nan 8.310 nan 0.000 0.480 10 Q N 0.447 120.409 119.800 0.270 0.000 2.435 10 Q HA 0.203 4.432 4.340 -0.184 0.000 0.207 10 Q C -0.108 176.287 176.000 0.657 0.000 0.956 10 Q CA 0.319 56.378 55.803 0.427 0.000 0.917 10 Q CB -0.266 28.692 28.738 0.365 0.000 0.997 10 Q HN 0.691 nan 8.270 nan 0.000 0.497 11 F N 3.162 123.251 119.950 0.232 0.000 2.661 11 F HA 0.142 4.560 4.527 -0.181 0.000 0.356 11 F C 0.221 176.111 175.800 0.151 0.000 1.244 11 F CA -1.447 56.581 58.000 0.046 0.000 1.290 11 F CB -0.464 38.310 39.000 -0.376 0.000 1.677 11 F HN -0.285 nan 8.300 nan 0.000 0.649 12 V N 2.149 122.107 119.914 0.073 0.000 3.036 12 V HA 0.590 4.599 4.120 -0.184 0.000 0.308 12 V C -2.299 173.642 176.094 -0.255 0.000 1.070 12 V CA -2.499 59.718 62.300 -0.139 0.000 1.056 12 V CB 0.248 32.038 31.823 -0.056 0.000 1.084 12 V HN 0.306 nan 8.190 nan 0.000 0.471 13 P HA 0.089 nan 4.420 nan 0.000 0.263 13 P C 0.702 177.867 177.300 -0.226 0.000 1.175 13 P CA 0.923 63.898 63.100 -0.210 0.000 0.761 13 P CB 0.544 32.154 31.700 -0.150 0.000 0.794 14 A N 3.538 126.220 122.820 -0.231 0.000 1.978 14 A HA -0.215 3.995 4.320 -0.184 0.000 0.220 14 A C 1.659 179.096 177.584 -0.245 0.000 1.170 14 A CA 1.766 53.501 52.037 -0.504 0.000 0.636 14 A CB -0.903 17.896 19.000 -0.336 0.000 0.810 14 A HN 0.488 nan 8.150 nan 0.000 0.448 15 D N -0.707 119.632 120.400 -0.102 0.000 2.348 15 D HA -0.064 4.466 4.640 -0.184 0.000 0.216 15 D C 1.998 178.245 176.300 -0.089 0.000 0.970 15 D CA 0.758 54.749 54.000 -0.015 0.000 0.889 15 D CB -0.111 40.701 40.800 0.019 0.000 0.912 15 D HN 0.657 nan 8.370 nan 0.000 0.524 16 Q N 0.095 119.782 119.800 -0.188 0.000 2.163 16 Q HA 0.087 4.316 4.340 -0.184 0.000 0.198 16 Q C 2.177 177.942 176.000 -0.393 0.000 0.954 16 Q CA 0.802 56.470 55.803 -0.225 0.000 0.851 16 Q CB 0.123 28.740 28.738 -0.201 0.000 0.928 16 Q HN 0.152 nan 8.270 nan 0.000 0.459 17 A N 0.682 123.104 122.820 -0.663 0.000 1.898 17 A HA -0.067 4.143 4.320 -0.184 0.000 0.216 17 A C 0.344 177.300 177.584 -1.047 0.000 1.181 17 A CA 0.988 52.294 52.037 -1.219 0.000 0.620 17 A CB 0.011 17.960 19.000 -1.752 0.000 0.819 17 A HN 0.267 nan 8.150 nan 0.000 0.442 18 F N -0.592 119.280 119.950 -0.130 0.000 2.564 18 F HA 0.600 5.012 4.527 -0.192 0.000 0.368 18 F C 0.282 176.151 175.800 0.114 0.000 1.127 18 F CA -1.247 56.793 58.000 0.066 0.000 1.170 18 F CB 0.724 39.839 39.000 0.191 0.000 1.397 18 F HN 0.145 nan 8.300 nan 0.000 0.493 19 A N 3.295 126.220 122.820 0.176 0.000 2.376 19 A HA 0.468 4.677 4.320 -0.184 0.000 0.298 19 A C -0.920 176.708 177.584 0.073 0.000 1.271 19 A CA -0.222 51.870 52.037 0.093 0.000 0.926 19 A CB -0.333 18.670 19.000 0.005 0.000 1.141 19 A HN 0.554 nan 8.150 nan 0.000 0.539 20 F N 2.957 122.833 119.950 -0.124 0.000 2.404 20 F HA 0.596 5.038 4.527 -0.142 0.000 0.339 20 F C -0.154 175.494 175.800 -0.252 0.000 1.105 20 F CA -0.327 57.444 58.000 -0.383 0.000 1.087 20 F CB 1.000 39.764 39.000 -0.393 0.000 1.143 20 F HN 0.586 nan 8.300 nan 0.000 0.491 21 D N 4.184 123.914 120.400 -1.116 0.000 2.615 21 D HA 0.449 4.978 4.640 -0.184 0.000 0.267 21 D C -1.597 174.154 176.300 -0.915 0.000 1.236 21 D CA -0.053 53.442 54.000 -0.842 0.000 0.839 21 D CB 2.304 42.801 40.800 -0.504 0.000 1.380 21 D HN 0.322 nan 8.370 nan 0.000 0.433 22 F N -0.736 118.839 119.950 -0.625 0.000 2.662 22 F HA 0.743 5.211 4.527 -0.099 0.000 0.312 22 F C -1.512 174.136 175.800 -0.253 0.000 1.113 22 F CA -0.822 56.906 58.000 -0.454 0.000 0.951 22 F CB 1.319 40.101 39.000 -0.362 0.000 1.344 22 F HN -0.016 nan 8.300 nan 0.000 0.462 23 Q N 1.312 121.092 119.800 -0.034 0.000 2.271 23 Q HA 0.394 4.624 4.340 -0.184 0.000 0.268 23 Q C -1.585 174.448 176.000 0.054 0.000 1.021 23 Q CA -0.656 55.109 55.803 -0.062 0.000 0.802 23 Q CB 2.629 31.300 28.738 -0.112 0.000 1.282 23 Q HN 0.727 nan 8.270 nan 0.000 0.431 24 Q N 2.046 121.890 119.800 0.073 0.000 2.337 24 Q HA 0.478 4.707 4.340 -0.184 0.000 0.266 24 Q C -1.248 174.768 176.000 0.027 0.000 1.023 24 Q CA -0.483 55.359 55.803 0.065 0.000 0.829 24 Q CB 1.372 30.163 28.738 0.088 0.000 1.306 24 Q HN 0.710 nan 8.270 nan 0.000 0.449 25 N N 4.525 123.238 118.700 0.022 0.000 2.682 25 N HA 0.082 4.711 4.740 -0.184 0.000 0.252 25 N C -0.422 175.102 175.510 0.023 0.000 1.081 25 N CA 0.071 53.131 53.050 0.016 0.000 0.844 25 N CB 0.567 39.063 38.487 0.016 0.000 1.167 25 N HN 0.822 nan 8.380 nan 0.000 0.523 26 Q N 1.191 120.988 119.800 -0.005 0.000 2.015 26 Q HA -0.315 3.915 4.340 -0.184 0.000 0.393 26 Q C 0.353 176.305 176.000 -0.080 0.000 0.701 26 Q CA 1.687 57.459 55.803 -0.051 0.000 0.921 26 Q CB -1.237 27.514 28.738 0.021 0.000 2.909 26 Q HN 0.769 nan 8.270 nan 0.000 0.814 27 H N 1.429 120.505 119.070 0.011 0.000 2.555 27 H HA 0.095 4.541 4.556 -0.184 0.000 0.269 27 H C -0.144 175.193 175.328 0.013 0.000 0.988 27 H CA 0.631 56.687 56.048 0.012 0.000 1.178 27 H CB 0.313 30.081 29.762 0.010 0.000 1.373 27 H HN 0.220 nan 8.280 nan 0.000 0.588 28 D N 1.500 121.967 120.400 0.111 0.000 2.349 28 D HA 0.194 4.723 4.640 -0.184 0.000 0.232 28 D C -0.427 175.903 176.300 0.049 0.000 1.071 28 D CA -0.444 53.600 54.000 0.073 0.000 0.832 28 D CB 2.302 43.136 40.800 0.057 0.000 1.086 28 D HN 0.046 nan 8.370 nan 0.000 0.504 29 L N 2.920 124.172 121.223 0.047 0.000 2.322 29 L HA 0.461 4.690 4.340 -0.184 0.000 0.281 29 L C -0.866 176.025 176.870 0.036 0.000 1.014 29 L CA -0.505 54.362 54.840 0.045 0.000 0.815 29 L CB 1.592 43.675 42.059 0.041 0.000 1.247 29 L HN 0.102 nan 8.230 nan 0.000 0.421 30 N N 4.156 122.870 118.700 0.024 0.000 2.392 30 N HA 0.566 5.195 4.740 -0.184 0.000 0.283 30 N C -1.636 173.851 175.510 -0.037 0.000 1.003 30 N CA -0.357 52.692 53.050 -0.002 0.000 0.892 30 N CB 1.071 39.542 38.487 -0.027 0.000 1.193 30 N HN 0.609 nan 8.380 nan 0.000 0.487 31 L N 2.121 123.324 121.223 -0.032 0.000 2.309 31 L HA 0.572 4.801 4.340 -0.184 0.000 0.282 31 L C -0.075 176.668 176.870 -0.213 0.000 1.036 31 L CA -0.587 54.142 54.840 -0.185 0.000 0.806 31 L CB 1.868 43.902 42.059 -0.042 0.000 1.220 31 L HN 0.431 nan 8.230 nan 0.000 0.429 32 T N 1.293 115.537 114.554 -0.516 0.000 2.886 32 T HA 0.469 4.708 4.350 -0.184 0.000 0.292 32 T C -1.259 173.247 174.700 -0.324 0.000 1.012 32 T CA -0.447 61.510 62.100 -0.239 0.000 0.982 32 T CB 1.303 70.040 68.868 -0.218 0.000 1.018 32 T HN 0.375 nan 8.240 nan 0.000 0.451 33 W N 2.789 124.048 121.300 -0.068 0.000 2.538 33 W HA 0.378 4.948 4.660 -0.151 0.000 0.322 33 W C -0.168 176.347 176.519 -0.006 0.000 1.028 33 W CA -0.800 56.537 57.345 -0.013 0.000 1.228 33 W CB 1.480 30.925 29.460 -0.025 0.000 1.356 33 W HN 0.488 nan 8.180 nan 0.000 0.452 34 Q N 3.015 122.921 119.800 0.178 0.000 2.274 34 Q HA 0.437 4.666 4.340 -0.184 0.000 0.256 34 Q C -0.286 175.809 176.000 0.159 0.000 0.927 34 Q CA -0.179 55.695 55.803 0.118 0.000 0.939 34 Q CB 1.770 30.529 28.738 0.036 0.000 1.201 34 Q HN 0.381 nan 8.270 nan 0.000 0.426 35 I N 2.704 123.368 120.570 0.157 0.000 2.354 35 I HA 0.256 4.316 4.170 -0.184 0.000 0.286 35 I C 0.040 176.215 176.117 0.097 0.000 1.007 35 I CA -0.757 60.657 61.300 0.190 0.000 1.167 35 I CB 1.141 39.316 38.000 0.291 0.000 1.320 35 I HN 0.406 nan 8.210 nan 0.000 0.458 36 K N 3.795 124.178 120.400 -0.028 0.000 2.518 36 K HA -0.083 4.127 4.320 -0.184 0.000 0.276 36 K C 0.026 176.757 176.600 0.217 0.000 0.974 36 K CA 0.044 56.341 56.287 0.016 0.000 0.986 36 K CB 0.435 32.804 32.500 -0.217 0.000 0.901 36 K HN 0.497 nan 8.250 nan 0.000 0.497 37 D N 1.850 122.354 120.400 0.173 0.000 2.493 37 D HA 0.088 4.617 4.640 -0.184 0.000 0.240 37 D C 0.789 177.203 176.300 0.190 0.000 1.142 37 D CA 1.860 55.954 54.000 0.157 0.000 0.872 37 D CB 0.354 41.213 40.800 0.098 0.000 1.173 37 D HN 0.666 nan 8.370 nan 0.000 0.467 38 G N 2.059 110.904 108.800 0.074 0.000 2.159 38 G HA2 -0.224 3.625 3.960 -0.184 0.000 0.227 38 G HA3 -0.224 3.625 3.960 -0.184 0.000 0.227 38 G C -0.354 174.283 174.900 -0.438 0.000 0.986 38 G CA 0.255 45.260 45.100 -0.159 0.000 0.651 38 G HN 0.472 nan 8.290 nan 0.000 0.523 39 Y N -0.697 119.612 120.300 0.014 0.000 2.576 39 Y HA 0.744 5.188 4.550 -0.177 0.000 0.346 39 Y C 0.038 176.035 175.900 0.162 0.000 1.018 39 Y CA -1.339 56.746 58.100 -0.024 0.000 1.050 39 Y CB 1.719 40.063 38.460 -0.194 0.000 1.280 39 Y HN 0.511 nan 8.280 nan 0.000 0.474 40 Y N -1.318 119.175 120.300 0.322 0.000 2.592 40 Y HA 0.759 5.198 4.550 -0.185 0.000 0.334 40 Y C -2.168 173.700 175.900 -0.054 0.000 1.136 40 Y CA -1.819 56.344 58.100 0.104 0.000 1.042 40 Y CB 0.872 39.233 38.460 -0.165 0.000 1.325 40 Y HN 0.471 nan 8.280 nan 0.000 0.457 41 L N 2.884 124.094 121.223 -0.023 0.000 2.325 41 L HA 0.415 4.645 4.340 -0.184 0.000 0.279 41 L C -1.006 175.707 176.870 -0.261 0.000 1.054 41 L CA -1.032 53.624 54.840 -0.308 0.000 0.804 41 L CB 0.885 42.741 42.059 -0.338 0.000 1.200 41 L HN 0.632 nan 8.230 nan 0.000 0.436 42 Y N 2.089 122.284 120.300 -0.175 0.000 2.359 42 Y HA 0.112 4.553 4.550 -0.183 0.000 0.334 42 Y C 1.284 176.946 175.900 -0.396 0.000 1.058 42 Y CA -0.155 57.794 58.100 -0.252 0.000 1.244 42 Y CB 0.602 38.931 38.460 -0.218 0.000 1.187 42 Y HN 0.518 nan 8.280 nan 0.000 0.510 43 R N 1.609 121.836 120.500 -0.454 0.000 2.103 43 R HA -0.196 4.033 4.340 -0.184 0.000 0.242 43 R C 1.355 177.526 176.300 -0.216 0.000 1.142 43 R CA 1.581 57.381 56.100 -0.501 0.000 0.960 43 R CB 0.150 30.048 30.300 -0.670 0.000 0.858 43 R HN 0.398 nan 8.270 nan 0.000 0.439 44 K N 0.405 120.686 120.400 -0.198 0.000 2.442 44 K HA -0.042 4.167 4.320 -0.184 0.000 0.198 44 K C 1.490 178.008 176.600 -0.136 0.000 1.042 44 K CA 0.878 57.066 56.287 -0.165 0.000 0.958 44 K CB 0.167 32.534 32.500 -0.221 0.000 0.766 44 K HN 0.330 nan 8.250 nan 0.000 0.474 45 Q N -0.293 119.442 119.800 -0.108 0.000 2.319 45 Q HA 0.213 4.442 4.340 -0.184 0.000 0.202 45 Q C 0.182 176.163 176.000 -0.031 0.000 0.896 45 Q CA -0.026 55.735 55.803 -0.071 0.000 0.942 45 Q CB 0.586 29.308 28.738 -0.026 0.000 1.083 45 Q HN 0.277 nan 8.270 nan 0.000 0.510 46 I N 2.103 122.652 120.570 -0.035 0.000 2.441 46 I HA 0.141 4.200 4.170 -0.184 0.000 0.287 46 I C -0.089 176.045 176.117 0.028 0.000 1.049 46 I CA -0.020 61.285 61.300 0.008 0.000 1.381 46 I CB 0.634 38.616 38.000 -0.030 0.000 1.409 46 I HN -0.221 nan 8.210 nan 0.000 0.523 47 R N 6.780 127.315 120.500 0.059 0.000 2.575 47 R HA 0.713 4.942 4.340 -0.184 0.000 0.293 47 R C -1.308 175.037 176.300 0.074 0.000 0.983 47 R CA -0.558 55.569 56.100 0.046 0.000 0.887 47 R CB 2.208 32.520 30.300 0.019 0.000 1.184 47 R HN 0.500 nan 8.270 nan 0.000 0.445 48 I N 1.707 122.316 120.570 0.065 0.000 2.466 48 I HA 0.404 4.463 4.170 -0.184 0.000 0.289 48 I C -0.669 175.469 176.117 0.035 0.000 1.026 48 I CA -0.508 60.834 61.300 0.071 0.000 1.078 48 I CB 2.633 40.694 38.000 0.101 0.000 1.249 48 I HN 0.545 nan 8.210 nan 0.000 0.429 49 T N 6.681 121.246 114.554 0.017 0.000 2.949 49 T HA 0.385 4.625 4.350 -0.184 0.000 0.300 49 T C -2.722 171.966 174.700 -0.019 0.000 0.988 49 T CA -1.273 60.824 62.100 -0.004 0.000 0.993 49 T CB 1.810 70.669 68.868 -0.015 0.000 0.984 49 T HN 0.270 nan 8.240 nan 0.000 0.442 50 P HA 0.501 nan 4.420 nan 0.000 0.278 50 P C -0.888 176.367 177.300 -0.075 0.000 1.238 50 P CA -0.545 62.534 63.100 -0.034 0.000 0.794 50 P CB 0.995 32.684 31.700 -0.018 0.000 0.955 51 E N 0.712 120.856 120.200 -0.094 0.000 2.185 51 E HA 0.298 4.537 4.350 -0.184 0.000 0.261 51 E C -0.566 175.944 176.600 -0.150 0.000 0.879 51 E CA -0.468 55.800 56.400 -0.219 0.000 0.756 51 E CB 0.190 29.775 29.700 -0.192 0.000 1.152 51 E HN 0.473 nan 8.360 nan 0.000 0.416 52 H N 0.515 119.581 119.070 -0.007 0.000 2.862 52 H HA -0.155 4.290 4.556 -0.185 0.000 0.290 52 H C -0.553 174.770 175.328 -0.008 0.000 1.211 52 H CA 0.646 56.690 56.048 -0.007 0.000 1.140 52 H CB -0.973 28.784 29.762 -0.009 0.000 1.341 52 H HN 0.456 nan 8.280 nan 0.000 0.392 53 A N 0.368 123.219 122.820 0.051 0.000 2.587 53 A HA 0.703 4.913 4.320 -0.184 0.000 0.293 53 A C -0.832 176.764 177.584 0.021 0.000 1.087 53 A CA -1.057 51.001 52.037 0.035 0.000 0.692 53 A CB 1.671 20.683 19.000 0.020 0.000 1.291 53 A HN 0.191 nan 8.150 nan 0.000 0.407 54 K N 1.495 121.911 120.400 0.028 0.000 2.358 54 K HA 0.619 4.829 4.320 -0.184 0.000 0.260 54 K C -0.798 175.823 176.600 0.035 0.000 0.956 54 K CA -0.186 56.118 56.287 0.029 0.000 0.834 54 K CB 1.710 34.231 32.500 0.035 0.000 1.102 54 K HN 0.693 nan 8.250 nan 0.000 0.431 55 I N -1.023 119.565 120.570 0.031 0.000 2.740 55 I HA 0.711 4.771 4.170 -0.184 0.000 0.303 55 I C -0.202 175.936 176.117 0.035 0.000 1.044 55 I CA -1.169 60.153 61.300 0.037 0.000 1.064 55 I CB 1.950 39.970 38.000 0.033 0.000 1.249 55 I HN 0.519 nan 8.210 nan 0.000 0.433 56 A N 2.806 125.649 122.820 0.039 0.000 2.346 56 A HA 0.241 4.451 4.320 -0.184 0.000 0.252 56 A C -0.191 177.411 177.584 0.031 0.000 1.089 56 A CA -0.336 51.720 52.037 0.032 0.000 0.797 56 A CB -0.030 18.989 19.000 0.030 0.000 1.047 56 A HN 0.817 nan 8.150 nan 0.000 0.494 57 D N 0.069 120.485 120.400 0.026 0.000 2.506 57 D HA 0.232 4.761 4.640 -0.184 0.000 0.234 57 D C -0.277 176.042 176.300 0.032 0.000 1.143 57 D CA 0.615 54.631 54.000 0.026 0.000 0.871 57 D CB 0.610 41.424 40.800 0.022 0.000 1.190 57 D HN 0.124 nan 8.370 nan 0.000 0.459 58 V N 2.899 122.834 119.914 0.036 0.000 2.370 58 V HA 0.115 4.125 4.120 -0.184 0.000 0.279 58 V C 0.228 176.346 176.094 0.040 0.000 1.029 58 V CA -0.638 61.688 62.300 0.043 0.000 0.870 58 V CB 1.459 33.316 31.823 0.056 0.000 0.984 58 V HN 0.346 nan 8.190 nan 0.000 0.451 59 Q N 4.876 124.699 119.800 0.038 0.000 2.340 59 Q HA 0.502 4.732 4.340 -0.184 0.000 0.259 59 Q C -0.936 175.088 176.000 0.040 0.000 0.964 59 Q CA -0.150 55.675 55.803 0.036 0.000 0.900 59 Q CB 1.153 29.910 28.738 0.031 0.000 1.228 59 Q HN 0.698 nan 8.270 nan 0.000 0.449 60 L N 6.735 127.988 121.223 0.050 0.000 2.397 60 L HA 0.464 4.693 4.340 -0.184 0.000 0.271 60 L C -1.691 175.219 176.870 0.068 0.000 1.148 60 L CA -1.773 53.108 54.840 0.067 0.000 0.825 60 L CB 0.531 42.657 42.059 0.112 0.000 1.117 60 L HN 0.608 nan 8.230 nan 0.000 0.456 61 P HA 0.061 nan 4.420 nan 0.000 0.277 61 P C -1.230 176.139 177.300 0.115 0.000 1.271 61 P CA -0.679 62.432 63.100 0.019 0.000 0.795 61 P CB 0.699 32.345 31.700 -0.089 0.000 1.101 62 Q N 0.172 120.021 119.800 0.082 0.000 2.293 62 Q HA 0.464 4.693 4.340 -0.184 0.000 0.263 62 Q C 0.212 176.290 176.000 0.130 0.000 1.002 62 Q CA 0.221 56.079 55.803 0.093 0.000 0.910 62 Q CB -0.042 28.739 28.738 0.072 0.000 1.185 62 Q HN 0.645 nan 8.270 nan 0.000 0.401 63 G N 2.090 110.954 108.800 0.108 0.000 2.736 63 G HA2 0.624 4.473 3.960 -0.184 0.000 0.229 63 G HA3 0.624 4.473 3.960 -0.184 0.000 0.229 63 G C -0.825 173.988 174.900 -0.145 0.000 1.380 63 G CA -0.165 44.989 45.100 0.091 0.000 1.040 63 G HN 0.818 nan 8.290 nan 0.000 0.568 64 V N -3.755 116.038 119.914 -0.203 0.000 2.919 64 V HA 0.752 4.762 4.120 -0.184 0.000 0.316 64 V C -1.135 174.770 176.094 -0.316 0.000 1.077 64 V CA -1.539 60.668 62.300 -0.155 0.000 0.977 64 V CB 1.611 33.426 31.823 -0.014 0.000 1.039 64 V HN 0.626 nan 8.190 nan 0.000 0.441 65 W N 1.008 122.315 121.300 0.013 0.000 2.381 65 W HA 0.709 5.261 4.660 -0.180 0.000 0.329 65 W C 0.195 176.750 176.519 0.059 0.000 1.157 65 W CA 0.125 57.480 57.345 0.017 0.000 1.240 65 W CB 0.638 30.102 29.460 0.007 0.000 1.199 65 W HN 0.867 nan 8.180 nan 0.000 0.579 66 H N 1.249 120.396 119.070 0.129 0.000 3.012 66 H HA 0.205 4.652 4.556 -0.182 0.000 0.367 66 H C -1.256 174.111 175.328 0.065 0.000 1.211 66 H CA -0.691 55.358 56.048 0.002 0.000 1.139 66 H CB 2.218 31.837 29.762 -0.239 0.000 1.838 66 H HN 0.274 nan 8.280 nan 0.000 0.550 67 E N 2.447 122.305 120.200 -0.571 0.000 2.166 67 E HA 0.227 4.466 4.350 -0.184 0.000 0.275 67 E C -1.097 175.346 176.600 -0.262 0.000 0.941 67 E CA -0.399 55.844 56.400 -0.262 0.000 0.784 67 E CB 1.793 31.391 29.700 -0.171 0.000 1.115 67 E HN 0.687 nan 8.360 nan 0.000 0.399 68 D N 0.500 120.941 120.400 0.068 0.000 2.610 68 D HA 0.205 4.734 4.640 -0.184 0.000 0.271 68 D C 0.112 176.505 176.300 0.155 0.000 1.174 68 D CA -0.524 53.593 54.000 0.196 0.000 0.949 68 D CB 0.353 41.460 40.800 0.512 0.000 1.430 68 D HN 0.071 nan 8.370 nan 0.000 0.467 69 E N -0.731 119.511 120.200 0.070 0.000 2.371 69 E HA 0.155 4.394 4.350 -0.184 0.000 0.194 69 E C 0.966 177.441 176.600 -0.207 0.000 1.012 69 E CA 0.376 56.710 56.400 -0.109 0.000 0.860 69 E CB -0.295 29.277 29.700 -0.213 0.000 0.811 69 E HN 0.376 nan 8.360 nan 0.000 0.502 70 F N -0.522 119.409 119.950 -0.032 0.000 2.031 70 F HA -0.144 4.274 4.527 -0.182 0.000 0.295 70 F C 1.294 176.787 175.800 -0.510 0.000 1.133 70 F CA 1.293 59.103 58.000 -0.316 0.000 1.188 70 F CB -0.256 38.575 39.000 -0.281 0.000 0.974 70 F HN 0.043 nan 8.300 nan 0.000 0.473 71 Y N -0.771 119.676 120.300 0.245 0.000 2.557 71 Y HA 0.444 4.883 4.550 -0.185 0.000 0.247 71 Y C 1.283 177.231 175.900 0.081 0.000 1.164 71 Y CA -0.029 58.128 58.100 0.095 0.000 1.218 71 Y CB 0.346 38.794 38.460 -0.021 0.000 1.210 71 Y HN 0.241 nan 8.280 nan 0.000 0.529 72 G N 1.079 109.993 108.800 0.190 0.000 2.523 72 G HA2 -0.237 3.613 3.960 -0.184 0.000 0.271 72 G HA3 -0.237 3.613 3.960 -0.184 0.000 0.271 72 G C 0.172 175.173 174.900 0.168 0.000 1.146 72 G CA -0.072 45.107 45.100 0.131 0.000 0.961 72 G HN 0.459 nan 8.290 nan 0.000 0.549 73 K N 0.289 120.781 120.400 0.154 0.000 2.248 73 K HA 0.801 5.010 4.320 -0.184 0.000 0.281 73 K C 0.322 177.118 176.600 0.327 0.000 1.054 73 K CA 0.740 57.151 56.287 0.208 0.000 0.903 73 K CB 0.827 33.405 32.500 0.131 0.000 1.077 73 K HN 2.038 nan 8.250 nan 0.000 0.474 74 S N 0.104 116.030 115.700 0.375 0.000 2.638 74 S HA 0.476 4.835 4.470 -0.184 0.000 0.274 74 S C -0.914 173.666 174.600 -0.032 0.000 1.157 74 S CA -0.971 57.399 58.200 0.284 0.000 0.826 74 S CB 1.170 64.431 63.200 0.102 0.000 1.139 74 S HN 0.759 nan 8.310 nan 0.000 0.474 75 E N 0.821 120.693 120.200 -0.547 0.000 2.259 75 E HA 0.572 4.811 4.350 -0.184 0.000 0.281 75 E C -0.677 175.556 176.600 -0.612 0.000 1.027 75 E CA -0.719 55.062 56.400 -1.031 0.000 0.838 75 E CB 0.441 29.337 29.700 -1.339 0.000 1.066 75 E HN 0.620 nan 8.360 nan 0.000 0.401 76 I N 0.565 120.796 120.570 -0.564 0.000 3.002 76 I HA 0.510 4.569 4.170 -0.184 0.000 0.310 76 I C -1.486 174.386 176.117 -0.409 0.000 1.087 76 I CA -1.157 59.861 61.300 -0.469 0.000 1.017 76 I CB 1.537 39.309 38.000 -0.380 0.000 1.226 76 I HN 0.333 nan 8.210 nan 0.000 0.443 77 Y N 1.793 122.010 120.300 -0.138 0.000 2.376 77 Y HA 0.694 5.136 4.550 -0.181 0.000 0.340 77 Y C -0.067 175.820 175.900 -0.022 0.000 0.965 77 Y CA -0.941 57.094 58.100 -0.108 0.000 1.078 77 Y CB 1.752 40.119 38.460 -0.156 0.000 1.193 77 Y HN 0.466 nan 8.280 nan 0.000 0.452 78 R N 0.792 121.388 120.500 0.159 0.000 2.919 78 R HA 0.413 4.642 4.340 -0.184 0.000 0.260 78 R C -0.424 175.942 176.300 0.110 0.000 1.067 78 R CA -0.645 55.537 56.100 0.136 0.000 1.003 78 R CB 1.518 31.867 30.300 0.082 0.000 1.192 78 R HN 0.719 nan 8.270 nan 0.000 0.488 79 D N -0.249 120.219 120.400 0.112 0.000 4.018 79 D HA -0.245 4.284 4.640 -0.184 0.000 0.207 79 D C 0.014 176.364 176.300 0.083 0.000 1.219 79 D CA 1.950 55.999 54.000 0.083 0.000 2.366 79 D CB -0.327 40.506 40.800 0.054 0.000 1.202 79 D HN 0.543 nan 8.370 nan 0.000 0.414 80 R N 0.031 120.571 120.500 0.068 0.000 2.634 80 R HA 0.530 4.760 4.340 -0.184 0.000 0.263 80 R C -2.202 174.104 176.300 0.011 0.000 1.060 80 R CA -0.699 55.441 56.100 0.067 0.000 0.898 80 R CB 1.186 31.509 30.300 0.038 0.000 1.253 80 R HN 0.112 nan 8.270 nan 0.000 0.461 81 L N 2.098 123.350 121.223 0.049 0.000 2.356 81 L HA 0.571 4.800 4.340 -0.184 0.000 0.277 81 L C -1.343 175.589 176.870 0.102 0.000 0.996 81 L CA 0.149 54.941 54.840 -0.080 0.000 0.822 81 L CB 2.295 44.196 42.059 -0.262 0.000 1.256 81 L HN 0.635 nan 8.230 nan 0.000 0.413 82 T N 6.225 120.778 114.554 -0.002 0.000 2.779 82 T HA 0.631 4.871 4.350 -0.184 0.000 0.280 82 T C -1.162 173.564 174.700 0.043 0.000 0.987 82 T CA -0.161 61.963 62.100 0.040 0.000 0.966 82 T CB 1.048 69.912 68.868 -0.007 0.000 0.933 82 T HN 0.457 nan 8.240 nan 0.000 0.442 83 L N 7.085 128.380 121.223 0.121 0.000 2.415 83 L HA 0.499 4.729 4.340 -0.184 0.000 0.268 83 L C -2.568 174.357 176.870 0.090 0.000 0.984 83 L CA -2.184 52.727 54.840 0.118 0.000 0.853 83 L CB 1.678 43.885 42.059 0.245 0.000 1.215 83 L HN 0.302 nan 8.230 nan 0.000 0.419 84 P HA 0.276 nan 4.420 nan 0.000 0.280 84 P C -1.107 176.227 177.300 0.056 0.000 1.244 84 P CA -0.131 62.996 63.100 0.045 0.000 0.784 84 P CB 1.670 33.388 31.700 0.030 0.000 0.913 85 V N 3.104 123.051 119.914 0.056 0.000 2.656 85 V HA 0.371 4.380 4.120 -0.184 0.000 0.307 85 V C 0.241 176.367 176.094 0.054 0.000 1.051 85 V CA -0.376 61.958 62.300 0.057 0.000 0.893 85 V CB 2.226 34.085 31.823 0.061 0.000 0.999 85 V HN 0.474 nan 8.190 nan 0.000 0.426 86 T N 5.600 120.187 114.554 0.055 0.000 2.743 86 T HA 0.588 4.827 4.350 -0.184 0.000 0.292 86 T C -0.160 174.587 174.700 0.078 0.000 0.972 86 T CA -0.032 62.109 62.100 0.069 0.000 0.967 86 T CB 0.453 69.355 68.868 0.057 0.000 0.926 86 T HN 0.398 nan 8.240 nan 0.000 0.459 87 I N 4.194 124.824 120.570 0.099 0.000 2.291 87 I HA 0.224 4.283 4.170 -0.184 0.000 0.290 87 I C 1.072 177.289 176.117 0.167 0.000 1.050 87 I CA -0.624 60.724 61.300 0.081 0.000 1.245 87 I CB 0.824 38.837 38.000 0.021 0.000 1.405 87 I HN 0.547 nan 8.210 nan 0.000 0.478 88 N N 3.835 122.622 118.700 0.145 0.000 2.300 88 N HA -0.050 4.579 4.740 -0.184 0.000 0.179 88 N C 0.497 176.105 175.510 0.162 0.000 1.016 88 N CA 0.856 54.023 53.050 0.195 0.000 0.876 88 N CB 0.254 38.801 38.487 0.100 0.000 0.979 88 N HN 0.592 nan 8.380 nan 0.000 0.432 89 Q N -0.213 119.631 119.800 0.074 0.000 2.391 89 Q HA 0.599 4.828 4.340 -0.184 0.000 0.279 89 Q C -2.157 173.849 176.000 0.010 0.000 1.028 89 Q CA -0.651 55.172 55.803 0.033 0.000 0.836 89 Q CB 2.617 31.381 28.738 0.043 0.000 1.414 89 Q HN 0.037 nan 8.270 nan 0.000 0.397 90 A N 2.128 124.942 122.820 -0.010 0.000 2.465 90 A HA 0.660 4.870 4.320 -0.184 0.000 0.292 90 A C -0.821 176.765 177.584 0.002 0.000 1.041 90 A CA -0.425 51.613 52.037 0.002 0.000 0.718 90 A CB 1.578 20.569 19.000 -0.015 0.000 1.266 90 A HN 0.623 nan 8.150 nan 0.000 0.403 91 S N 0.685 116.400 115.700 0.024 0.000 2.617 91 S HA 0.552 4.911 4.470 -0.184 0.000 0.259 91 S C 0.872 175.466 174.600 -0.009 0.000 1.301 91 S CA 0.141 58.343 58.200 0.003 0.000 0.984 91 S CB 0.833 64.030 63.200 -0.005 0.000 0.954 91 S HN 1.632 nan 8.310 nan 0.000 0.572 92 A N 0.229 123.033 122.820 -0.027 0.000 2.454 92 A HA 0.515 4.725 4.320 -0.184 0.000 0.260 92 A C 1.364 178.930 177.584 -0.029 0.000 1.106 92 A CA 0.171 52.192 52.037 -0.026 0.000 0.780 92 A CB -1.182 17.800 19.000 -0.029 0.000 1.044 92 A HN 1.729 nan 8.150 nan 0.000 0.498 93 G N 0.933 109.727 108.800 -0.010 0.000 2.175 93 G HA2 0.153 4.002 3.960 -0.184 0.000 0.244 93 G HA3 0.153 4.002 3.960 -0.184 0.000 0.244 93 G C 0.623 175.544 174.900 0.035 0.000 0.982 93 G CA 0.331 45.431 45.100 0.000 0.000 0.641 93 G HN 2.142 nan 8.290 nan 0.000 0.527 94 A N 0.008 122.855 122.820 0.044 0.000 2.448 94 A HA 0.701 4.911 4.320 -0.184 0.000 0.239 94 A C 0.932 178.537 177.584 0.035 0.000 1.080 94 A CA 1.625 53.713 52.037 0.085 0.000 0.779 94 A CB 0.272 19.310 19.000 0.064 0.000 1.026 94 A HN 1.959 nan 8.150 nan 0.000 0.499 95 T N -1.394 113.175 114.554 0.025 0.000 2.865 95 T HA 0.622 4.862 4.350 -0.184 0.000 0.294 95 T C -1.009 173.665 174.700 -0.043 0.000 1.119 95 T CA -0.693 61.393 62.100 -0.025 0.000 1.007 95 T CB 1.150 70.006 68.868 -0.019 0.000 1.225 95 T HN 0.848 nan 8.240 nan 0.000 0.515 96 L N 1.229 122.410 121.223 -0.071 0.000 2.356 96 L HA 0.638 4.868 4.340 -0.184 0.000 0.277 96 L C -0.405 176.435 176.870 -0.051 0.000 0.996 96 L CA -0.134 54.674 54.840 -0.054 0.000 0.822 96 L CB 2.078 44.105 42.059 -0.054 0.000 1.256 96 L HN 0.969 nan 8.230 nan 0.000 0.413 97 T N 4.313 118.849 114.554 -0.031 0.000 2.733 97 T HA 0.541 4.781 4.350 -0.184 0.000 0.294 97 T C -0.476 174.224 174.700 0.000 0.000 0.956 97 T CA -0.290 61.794 62.100 -0.027 0.000 0.987 97 T CB 0.855 69.707 68.868 -0.028 0.000 0.920 97 T HN 0.300 nan 8.240 nan 0.000 0.470 98 V N 4.516 124.426 119.914 -0.005 0.000 2.378 98 V HA 0.460 4.470 4.120 -0.184 0.000 0.288 98 V C 0.249 176.397 176.094 0.090 0.000 1.016 98 V CA -0.656 61.685 62.300 0.068 0.000 0.840 98 V CB 1.684 33.526 31.823 0.031 0.000 0.994 98 V HN 0.916 nan 8.190 nan 0.000 0.431 99 T N 5.343 119.971 114.554 0.124 0.000 2.856 99 T HA 0.829 5.068 4.350 -0.184 0.000 0.283 99 T C -1.060 173.729 174.700 0.149 0.000 1.008 99 T CA -0.375 61.741 62.100 0.027 0.000 0.997 99 T CB 1.405 70.256 68.868 -0.029 0.000 0.992 99 T HN 0.715 nan 8.240 nan 0.000 0.454 100 Y N -0.344 119.933 120.300 -0.039 0.000 2.677 100 Y HA 0.709 5.150 4.550 -0.181 0.000 0.334 100 Y C -1.182 174.642 175.900 -0.127 0.000 1.196 100 Y CA -1.308 56.728 58.100 -0.108 0.000 1.059 100 Y CB 1.510 39.873 38.460 -0.162 0.000 1.315 100 Y HN 0.585 nan 8.280 nan 0.000 0.455 101 Q N 1.242 121.022 119.800 -0.034 0.000 2.315 101 Q HA 0.731 4.960 4.340 -0.184 0.000 0.273 101 Q C -1.410 174.456 176.000 -0.224 0.000 1.053 101 Q CA -0.722 55.033 55.803 -0.079 0.000 0.817 101 Q CB 2.565 31.331 28.738 0.046 0.000 1.326 101 Q HN 1.238 nan 8.270 nan 0.000 0.423 102 G N 0.924 109.526 108.800 -0.330 0.000 2.658 102 G HA2 0.732 4.582 3.960 -0.184 0.000 0.292 102 G HA3 0.732 4.582 3.960 -0.184 0.000 0.292 102 G C -1.098 173.789 174.900 -0.022 0.000 1.320 102 G CA -0.399 44.396 45.100 -0.507 0.000 0.933 102 G HN 0.746 nan 8.290 nan 0.000 0.476 103 c N -0.876 117.507 118.600 -0.360 0.000 3.044 103 c HA 0.934 5.393 4.570 -0.184 0.000 0.315 103 c C 0.422 174.139 174.090 -0.622 0.000 1.320 103 c CA -0.511 55.488 56.329 -0.550 0.000 1.582 103 c CB 1.396 43.367 42.510 -0.898 0.000 2.039 103 c HN 1.078 nan 8.230 nan 0.000 0.466 104 A N 0.528 122.870 122.820 -0.798 0.000 2.330 104 A HA 0.534 4.744 4.320 -0.184 0.000 0.327 104 A C 0.557 177.853 177.584 -0.480 0.000 1.155 104 A CA -0.160 51.367 52.037 -0.850 0.000 0.803 104 A CB 0.376 18.565 19.000 -1.351 0.000 1.208 104 A HN 0.909 nan 8.150 nan 0.000 0.477 105 D N 2.193 122.416 120.400 -0.294 0.000 2.221 105 D HA -0.138 4.392 4.640 -0.184 0.000 0.204 105 D C 1.975 178.250 176.300 -0.041 0.000 0.982 105 D CA 1.713 55.700 54.000 -0.020 0.000 0.857 105 D CB -0.056 40.733 40.800 -0.019 0.000 0.934 105 D HN 0.677 nan 8.370 nan 0.000 0.475 106 A N 0.010 122.739 122.820 -0.151 0.000 2.178 106 A HA 0.217 4.426 4.320 -0.184 0.000 0.218 106 A C 1.589 179.209 177.584 0.060 0.000 1.157 106 A CA 1.451 53.475 52.037 -0.021 0.000 0.689 106 A CB -0.156 18.865 19.000 0.035 0.000 0.787 106 A HN 0.304 nan 8.150 nan 0.000 0.465 107 G N -1.701 107.120 108.800 0.034 0.000 2.337 107 G HA2 0.125 3.974 3.960 -0.184 0.000 0.134 107 G HA3 0.125 3.974 3.960 -0.184 0.000 0.134 107 G C -0.287 174.782 174.900 0.281 0.000 1.052 107 G CA -0.215 44.978 45.100 0.155 0.000 0.737 107 G HN 1.496 nan 8.290 nan 0.000 0.485 108 F N -1.869 118.167 119.950 0.144 0.000 2.668 108 F HA 0.823 5.238 4.527 -0.187 0.000 0.309 108 F C -0.364 175.416 175.800 -0.034 0.000 1.117 108 F CA -1.911 56.164 58.000 0.124 0.000 0.951 108 F CB 0.725 39.673 39.000 -0.086 0.000 1.323 108 F HN 0.207 nan 8.300 nan 0.000 0.451 109 c N 1.631 120.278 118.600 0.078 0.000 2.493 109 c HA 0.638 5.097 4.570 -0.184 0.000 0.326 109 c C -0.500 173.651 174.090 0.102 0.000 1.200 109 c CA -0.679 55.540 56.329 -0.183 0.000 1.739 109 c CB 0.963 43.124 42.510 -0.580 0.000 2.300 109 c HN 0.777 nan 8.230 nan 0.000 0.500 110 Y N 2.173 122.622 120.300 0.248 0.000 2.299 110 Y HA 0.331 4.776 4.550 -0.176 0.000 0.335 110 Y C -1.555 174.437 175.900 0.153 0.000 1.287 110 Y CA -1.342 56.940 58.100 0.303 0.000 1.424 110 Y CB 0.174 38.864 38.460 0.383 0.000 1.326 110 Y HN 0.493 nan 8.280 nan 0.000 0.567 111 P HA 0.144 nan 4.420 nan 0.000 0.274 111 P C -2.628 174.728 177.300 0.094 0.000 1.246 111 P CA -1.526 61.671 63.100 0.161 0.000 0.795 111 P CB -0.070 31.709 31.700 0.132 0.000 1.006 112 P HA 0.115 nan 4.420 nan 0.000 0.267 112 P C -0.519 176.691 177.300 -0.150 0.000 1.200 112 P CA 0.487 63.543 63.100 -0.072 0.000 0.772 112 P CB 0.388 32.057 31.700 -0.052 0.000 0.855 113 E N 0.445 120.425 120.200 -0.367 0.000 2.227 113 E HA 0.516 4.756 4.350 -0.184 0.000 0.268 113 E C -0.722 175.563 176.600 -0.524 0.000 0.907 113 E CA -0.727 55.393 56.400 -0.467 0.000 0.786 113 E CB 1.678 30.956 29.700 -0.704 0.000 1.191 113 E HN 0.262 nan 8.360 nan 0.000 0.411 114 T N 2.507 116.880 114.554 -0.302 0.000 2.861 114 T HA 0.382 4.622 4.350 -0.184 0.000 0.287 114 T C -0.720 173.890 174.700 -0.150 0.000 1.003 114 T CA -0.967 61.010 62.100 -0.204 0.000 0.977 114 T CB 1.022 69.821 68.868 -0.114 0.000 0.996 114 T HN 0.107 nan 8.240 nan 0.000 0.448 115 K N 2.186 122.502 120.400 -0.141 0.000 2.316 115 K HA 0.585 4.794 4.320 -0.184 0.000 0.251 115 K C -0.644 175.906 176.600 -0.085 0.000 0.934 115 K CA -0.736 55.477 56.287 -0.123 0.000 0.802 115 K CB 2.173 34.486 32.500 -0.311 0.000 1.171 115 K HN 0.495 nan 8.250 nan 0.000 0.426 116 T N 1.494 116.025 114.554 -0.039 0.000 2.756 116 T HA 0.284 4.523 4.350 -0.184 0.000 0.290 116 T C -0.109 174.539 174.700 -0.087 0.000 0.985 116 T CA -0.551 61.519 62.100 -0.051 0.000 0.955 116 T CB 0.986 69.837 68.868 -0.028 0.000 0.930 116 T HN 0.114 nan 8.240 nan 0.000 0.451 117 V N 7.457 127.261 119.914 -0.183 0.000 2.406 117 V HA 0.317 4.326 4.120 -0.184 0.000 0.272 117 V C -1.976 173.930 176.094 -0.312 0.000 1.043 117 V CA -2.105 59.918 62.300 -0.463 0.000 0.915 117 V CB 0.978 32.432 31.823 -0.615 0.000 0.988 117 V HN 0.676 nan 8.190 nan 0.000 0.466 118 P HA 0.272 nan 4.420 nan 0.000 0.281 118 P C -0.724 176.520 177.300 -0.093 0.000 1.286 118 P CA -0.097 62.949 63.100 -0.091 0.000 0.772 118 P CB 0.682 32.386 31.700 0.007 0.000 0.862 119 L N 2.404 123.589 121.223 -0.064 0.000 2.312 119 L HA 0.271 4.500 4.340 -0.184 0.000 0.281 119 L C 1.013 177.877 176.870 -0.010 0.000 1.070 119 L CA -0.471 54.344 54.840 -0.041 0.000 0.805 119 L CB 0.834 42.871 42.059 -0.038 0.000 1.174 119 L HN 0.306 nan 8.230 nan 0.000 0.434 120 S N 1.559 117.259 115.700 0.001 0.000 2.576 120 S HA 0.062 4.422 4.470 -0.184 0.000 0.276 120 S C 0.011 174.595 174.600 -0.026 0.000 1.339 120 S CA -0.516 57.681 58.200 -0.004 0.000 1.039 120 S CB 0.872 64.074 63.200 0.003 0.000 0.902 120 S HN 0.541 nan 8.310 nan 0.000 0.516 121 E N 1.314 121.498 120.200 -0.027 0.000 2.413 121 E HA 0.175 4.415 4.350 -0.184 0.000 0.263 121 E C -1.284 175.274 176.600 -0.071 0.000 1.015 121 E CA -0.023 56.354 56.400 -0.038 0.000 0.916 121 E CB 0.455 30.138 29.700 -0.029 0.000 0.947 121 E HN 0.289 nan 8.360 nan 0.000 0.440 122 V N 5.419 125.279 119.914 -0.090 0.000 2.482 122 V HA 0.162 4.172 4.120 -0.184 0.000 0.295 122 V C -0.303 175.731 176.094 -0.100 0.000 1.026 122 V CA -0.885 61.314 62.300 -0.168 0.000 0.856 122 V CB 1.733 33.379 31.823 -0.295 0.000 1.001 122 V HN 0.488 nan 8.190 nan 0.000 0.424 123 V N 4.345 124.220 119.914 -0.065 0.000 2.614 123 V HA 0.540 4.549 4.120 -0.184 0.000 0.291 123 V C 1.115 177.237 176.094 0.046 0.000 1.049 123 V CA 0.160 62.457 62.300 -0.004 0.000 1.038 123 V CB 1.332 33.160 31.823 0.009 0.000 0.980 123 V HN 1.056 nan 8.190 nan 0.000 0.481 124 A N 0.000 122.856 122.820 0.060 0.000 2.254 124 A HA 0.000 4.209 4.320 -0.184 0.000 0.244 124 A CA 0.000 52.098 52.037 0.101 0.000 0.836 124 A CB 0.000 19.038 19.000 0.063 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486