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 2gf6_1_D DATA FIRST_RESID 6 DATA SEQUENCE YVFEDVVRIY DTDAQGIAHY AAYYRFFTNT IEKFIKEKVG IPYPIVNENL DATA SEQUENCE WFVIAESHAI YHRPVKLGDK LTVLLNPKIL SNKTIKFEFK VLKDGELTTE DATA SEQUENCE GYVIQIAINP KIWKSTEXPK EI 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.947 175.900 0.079 0.000 1.272 6 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 6 Y CB 0.000 38.490 38.460 0.051 0.000 1.050 7 V N 2.136 122.206 119.914 0.261 0.000 2.384 7 V HA 0.649 4.769 4.120 -0.000 0.000 0.287 7 V C -1.239 175.001 176.094 0.244 0.000 1.020 7 V CA -0.862 61.552 62.300 0.191 0.000 0.850 7 V CB 1.029 32.915 31.823 0.106 0.000 0.987 7 V HN 0.742 nan 8.190 nan 0.000 0.436 8 F N 3.360 123.350 119.950 0.068 0.000 2.551 8 F HA 0.650 5.177 4.527 -0.001 0.000 0.316 8 F C -0.011 175.795 175.800 0.010 0.000 1.089 8 F CA -0.414 57.612 58.000 0.043 0.000 0.915 8 F CB 1.934 40.960 39.000 0.044 0.000 1.186 8 F HN 0.536 nan 8.300 nan 0.000 0.456 9 E N 3.875 123.649 120.200 -0.711 0.000 2.191 9 E HA 0.314 4.664 4.350 -0.000 0.000 0.274 9 E C -1.431 174.758 176.600 -0.685 0.000 0.948 9 E CA -0.838 55.261 56.400 -0.501 0.000 0.802 9 E CB 2.092 31.586 29.700 -0.343 0.000 1.137 9 E HN 0.518 nan 8.360 nan 0.000 0.397 10 D N 0.601 120.814 120.400 -0.312 0.000 2.744 10 D HA 0.557 5.197 4.640 -0.000 0.000 0.304 10 D C -1.522 174.665 176.300 -0.188 0.000 1.179 10 D CA -0.626 53.269 54.000 -0.175 0.000 1.024 10 D CB 2.404 43.241 40.800 0.061 0.000 1.453 10 D HN 0.142 nan 8.370 nan 0.000 0.529 11 V N 0.707 120.553 119.914 -0.114 0.000 2.888 11 V HA 0.323 4.443 4.120 -0.000 0.000 0.309 11 V C -0.284 175.772 176.094 -0.062 0.000 1.114 11 V CA -0.928 61.302 62.300 -0.117 0.000 0.940 11 V CB 2.020 33.793 31.823 -0.082 0.000 1.021 11 V HN 0.379 nan 8.190 nan 0.000 0.426 12 V N 5.332 125.187 119.914 -0.098 0.000 2.455 12 V HA 0.466 4.586 4.120 -0.000 0.000 0.273 12 V C 0.271 176.288 176.094 -0.129 0.000 1.045 12 V CA -0.410 61.864 62.300 -0.043 0.000 0.976 12 V CB 0.647 32.434 31.823 -0.060 0.000 0.993 12 V HN 0.766 nan 8.190 nan 0.000 0.475 13 R N 3.008 123.360 120.500 -0.246 0.000 2.856 13 R HA 0.481 4.821 4.340 -0.000 0.000 0.258 13 R C 0.945 176.972 176.300 -0.454 0.000 1.066 13 R CA -1.200 54.628 56.100 -0.452 0.000 1.045 13 R CB 0.913 30.654 30.300 -0.932 0.000 1.178 13 R HN 0.547 nan 8.270 nan 0.000 0.499 14 I N 1.354 121.694 120.570 -0.383 0.000 2.286 14 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 14 I C 1.598 177.642 176.117 -0.122 0.000 1.115 14 I CA 1.633 62.822 61.300 -0.185 0.000 1.392 14 I CB -0.219 37.735 38.000 -0.077 0.000 1.065 14 I HN 0.670 nan 8.210 nan 0.000 0.418 15 Y N -1.272 119.031 120.300 0.005 0.000 2.616 15 Y HA 0.105 4.655 4.550 -0.001 0.000 0.296 15 Y C 1.486 177.407 175.900 0.035 0.000 1.154 15 Y CA 0.186 58.308 58.100 0.037 0.000 1.325 15 Y CB -1.447 37.030 38.460 0.028 0.000 1.007 15 Y HN 0.160 nan 8.280 nan 0.000 0.542 16 D N 0.663 120.969 120.400 -0.158 0.000 2.339 16 D HA 0.025 4.664 4.640 -0.000 0.000 0.217 16 D C 0.498 176.362 176.300 -0.727 0.000 1.050 16 D CA 0.856 54.599 54.000 -0.428 0.000 0.856 16 D CB 0.247 40.850 40.800 -0.327 0.000 0.922 16 D HN 0.485 nan 8.370 nan 0.000 0.518 17 T N -0.763 113.622 114.554 -0.282 0.000 2.918 17 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 17 T C -0.347 174.436 174.700 0.138 0.000 1.026 17 T CA -0.908 61.119 62.100 -0.121 0.000 1.031 17 T CB 2.730 71.560 68.868 -0.063 0.000 1.046 17 T HN -0.135 nan 8.240 nan 0.000 0.479 18 D N 0.561 121.054 120.400 0.156 0.000 2.621 18 D HA 0.564 5.204 4.640 -0.000 0.000 0.255 18 D C 1.474 177.816 176.300 0.071 0.000 1.122 18 D CA -0.635 53.453 54.000 0.145 0.000 1.096 18 D CB 0.548 41.444 40.800 0.160 0.000 1.282 18 D HN 0.617 nan 8.370 nan 0.000 0.619 19 A N -0.872 121.980 122.820 0.054 0.000 2.131 19 A HA -0.213 4.106 4.320 -0.000 0.000 0.220 19 A C 1.777 179.379 177.584 0.030 0.000 1.158 19 A CA 1.393 53.451 52.037 0.034 0.000 0.665 19 A CB -0.929 18.086 19.000 0.025 0.000 0.795 19 A HN 0.585 nan 8.150 nan 0.000 0.460 20 Q N -1.477 118.346 119.800 0.037 0.000 2.482 20 Q HA 0.196 4.536 4.340 -0.000 0.000 0.209 20 Q C 1.141 177.159 176.000 0.029 0.000 0.961 20 Q CA 0.339 56.161 55.803 0.032 0.000 0.945 20 Q CB -0.139 28.619 28.738 0.035 0.000 1.012 20 Q HN 0.882 nan 8.270 nan 0.000 0.515 21 G N 1.744 110.560 108.800 0.026 0.000 2.160 21 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 21 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 21 G C 0.113 175.020 174.900 0.012 0.000 1.008 21 G CA 0.703 45.812 45.100 0.015 0.000 0.724 21 G HN 0.495 nan 8.290 nan 0.000 0.514 22 I N -4.095 116.486 120.570 0.018 0.000 3.102 22 I HA 0.864 5.034 4.170 -0.000 0.000 0.310 22 I C 0.244 176.360 176.117 -0.002 0.000 1.246 22 I CA -1.299 60.016 61.300 0.025 0.000 0.979 22 I CB 1.676 39.711 38.000 0.059 0.000 1.267 22 I HN 0.603 nan 8.210 nan 0.000 0.451 23 A N 2.151 124.965 122.820 -0.010 0.000 2.511 23 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 23 A C -0.221 177.355 177.584 -0.013 0.000 1.069 23 A CA 0.231 52.184 52.037 -0.139 0.000 0.763 23 A CB -0.593 18.295 19.000 -0.186 0.000 1.001 23 A HN 0.937 nan 8.150 nan 0.000 0.498 24 H N -0.151 118.942 119.070 0.038 0.000 2.499 24 H HA 0.393 4.949 4.556 -0.001 0.000 0.352 24 H C 0.684 176.115 175.328 0.173 0.000 1.237 24 H CA -0.538 55.563 56.048 0.090 0.000 1.343 24 H CB -0.126 29.669 29.762 0.056 0.000 1.578 24 H HN 0.589 nan 8.280 nan 0.000 0.577 25 Y N 0.835 121.293 120.300 0.264 0.000 2.102 25 Y HA -0.307 4.243 4.550 -0.001 0.000 0.280 25 Y C 2.519 178.583 175.900 0.274 0.000 1.178 25 Y CA 2.784 61.007 58.100 0.206 0.000 1.146 25 Y CB -0.765 37.736 38.460 0.069 0.000 0.968 25 Y HN 0.776 nan 8.280 nan 0.000 0.504 26 A N 0.105 123.139 122.820 0.356 0.000 2.015 26 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 26 A C 2.356 179.997 177.584 0.096 0.000 1.163 26 A CA 1.440 53.586 52.037 0.181 0.000 0.646 26 A CB -1.331 17.703 19.000 0.055 0.000 0.806 26 A HN 0.619 nan 8.150 nan 0.000 0.448 27 A N -1.293 121.577 122.820 0.085 0.000 1.969 27 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 27 A C 1.992 178.936 177.584 -1.065 0.000 1.169 27 A CA 1.392 53.075 52.037 -0.589 0.000 0.635 27 A CB -0.733 17.753 19.000 -0.857 0.000 0.810 27 A HN 0.573 nan 8.150 nan 0.000 0.445 28 Y N -2.090 117.971 120.300 -0.399 0.000 2.293 28 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 28 Y C 2.249 177.835 175.900 -0.522 0.000 1.137 28 Y CA 1.466 59.446 58.100 -0.201 0.000 1.202 28 Y CB -0.676 37.898 38.460 0.189 0.000 0.990 28 Y HN 0.533 nan 8.280 nan 0.000 0.537 29 Y N 1.182 121.087 120.300 -0.659 0.000 2.181 29 Y HA -0.263 4.287 4.550 -0.001 0.000 0.288 29 Y C 2.694 177.998 175.900 -0.993 0.000 1.146 29 Y CA 1.811 59.169 58.100 -1.237 0.000 1.164 29 Y CB -0.420 37.667 38.460 -0.623 0.000 0.982 29 Y HN 0.011 nan 8.280 nan 0.000 0.515 30 R N -0.760 119.304 120.500 -0.726 0.000 2.081 30 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 30 R C 1.871 177.890 176.300 -0.467 0.000 1.131 30 R CA 2.024 57.753 56.100 -0.617 0.000 0.960 30 R CB -0.542 29.493 30.300 -0.442 0.000 0.856 30 R HN 0.342 nan 8.270 nan 0.000 0.436 31 F N 0.583 120.326 119.950 -0.344 0.000 2.113 31 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 31 F C 2.112 177.753 175.800 -0.265 0.000 1.103 31 F CA 0.910 58.786 58.000 -0.207 0.000 1.248 31 F CB -1.252 37.679 39.000 -0.115 0.000 0.999 31 F HN 0.113 nan 8.300 nan 0.000 0.475 32 F N -0.138 119.686 119.950 -0.210 0.000 2.325 32 F HA 0.001 4.528 4.527 0.001 0.000 0.299 32 F C 1.983 177.554 175.800 -0.382 0.000 1.090 32 F CA 1.303 59.064 58.000 -0.398 0.000 1.392 32 F CB -2.081 36.452 39.000 -0.779 0.000 1.053 32 F HN -0.171 nan 8.300 nan 0.000 0.521 33 T N 0.949 115.238 114.554 -0.441 0.000 2.857 33 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 33 T C 1.623 176.129 174.700 -0.324 0.000 1.048 33 T CA 1.497 63.378 62.100 -0.365 0.000 1.139 33 T CB -0.368 68.067 68.868 -0.721 0.000 0.874 33 T HN 0.280 nan 8.240 nan 0.000 0.455 34 N N 0.981 119.444 118.700 -0.394 0.000 2.188 34 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 34 N C 2.055 177.040 175.510 -0.876 0.000 1.018 34 N CA 1.187 53.921 53.050 -0.526 0.000 0.858 34 N CB -0.733 37.473 38.487 -0.467 0.000 0.989 34 N HN 0.344 nan 8.380 nan 0.000 0.426 35 T N 1.672 115.752 114.554 -0.790 0.000 2.708 35 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 35 T C 2.121 176.590 174.700 -0.385 0.000 1.037 35 T CA 0.701 62.426 62.100 -0.624 0.000 1.146 35 T CB -0.134 68.599 68.868 -0.225 0.000 0.865 35 T HN 0.159 nan 8.240 nan 0.000 0.435 36 I N 0.775 121.092 120.570 -0.422 0.000 2.202 36 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 36 I C 2.745 178.488 176.117 -0.624 0.000 1.091 36 I CA 1.266 62.185 61.300 -0.635 0.000 1.368 36 I CB -0.323 37.064 38.000 -1.023 0.000 1.058 36 I HN 0.299 nan 8.210 nan 0.000 0.410 37 E N 1.239 121.154 120.200 -0.475 0.000 2.153 37 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 37 E C 2.201 178.690 176.600 -0.184 0.000 0.988 37 E CA 1.233 57.494 56.400 -0.232 0.000 0.811 37 E CB 0.114 29.805 29.700 -0.015 0.000 0.746 37 E HN 0.287 nan 8.360 nan 0.000 0.466 38 K N -0.446 119.830 120.400 -0.205 0.000 2.186 38 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 38 K C 1.963 178.521 176.600 -0.069 0.000 1.052 38 K CA 0.581 56.806 56.287 -0.105 0.000 0.965 38 K CB -0.137 32.328 32.500 -0.059 0.000 0.746 38 K HN 0.108 nan 8.250 nan 0.000 0.457 39 F N 2.094 121.912 119.950 -0.220 0.000 2.046 39 F HA -0.205 4.321 4.527 -0.000 0.000 0.297 39 F C 1.803 177.475 175.800 -0.212 0.000 1.123 39 F CA 1.493 59.358 58.000 -0.225 0.000 1.199 39 F CB -0.357 38.492 39.000 -0.251 0.000 0.972 39 F HN -0.089 nan 8.300 nan 0.000 0.474 40 I N 0.085 120.447 120.570 -0.347 0.000 2.163 40 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 40 I C 2.441 178.381 176.117 -0.296 0.000 1.085 40 I CA 1.749 62.815 61.300 -0.390 0.000 1.347 40 I CB -0.506 37.344 38.000 -0.249 0.000 1.044 40 I HN 0.134 nan 8.210 nan 0.000 0.408 41 K N 1.163 121.451 120.400 -0.187 0.000 2.002 41 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 41 K C 2.299 178.812 176.600 -0.145 0.000 1.048 41 K CA 2.190 58.407 56.287 -0.118 0.000 0.930 41 K CB -0.515 31.948 32.500 -0.062 0.000 0.714 41 K HN 0.345 nan 8.250 nan 0.000 0.438 42 E N 1.187 121.291 120.200 -0.160 0.000 2.077 42 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 42 E C 1.990 178.459 176.600 -0.218 0.000 0.989 42 E CA 1.579 57.895 56.400 -0.139 0.000 0.800 42 E CB -0.472 29.180 29.700 -0.081 0.000 0.746 42 E HN 0.138 nan 8.360 nan 0.000 0.452 43 K N -0.427 119.720 120.400 -0.422 0.000 2.078 43 K HA 0.088 4.407 4.320 -0.000 0.000 0.203 43 K C 2.263 178.648 176.600 -0.360 0.000 1.043 43 K CA 1.205 57.197 56.287 -0.492 0.000 0.960 43 K CB -0.008 31.899 32.500 -0.988 0.000 0.761 43 K HN 0.341 nan 8.250 nan 0.000 0.448 44 V N -0.316 119.367 119.914 -0.385 0.000 2.878 44 V HA 0.066 4.186 4.120 -0.000 0.000 0.250 44 V C 1.169 177.191 176.094 -0.119 0.000 1.075 44 V CA 0.972 63.145 62.300 -0.212 0.000 1.096 44 V CB -0.368 31.348 31.823 -0.178 0.000 0.724 44 V HN 0.572 nan 8.190 nan 0.000 0.467 45 G N 1.579 110.306 108.800 -0.122 0.000 2.182 45 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 45 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 45 G C -0.060 174.824 174.900 -0.026 0.000 1.042 45 G CA 0.582 45.643 45.100 -0.065 0.000 0.775 45 G HN 0.785 nan 8.290 nan 0.000 0.501 46 I N -3.563 116.997 120.570 -0.016 0.000 3.145 46 I HA 0.889 5.059 4.170 -0.000 0.000 0.313 46 I C -2.676 173.472 176.117 0.052 0.000 1.122 46 I CA -3.478 57.842 61.300 0.034 0.000 0.987 46 I CB 2.081 40.127 38.000 0.076 0.000 1.236 46 I HN -0.113 nan 8.210 nan 0.000 0.453 47 P HA 0.277 nan 4.420 nan 0.000 0.282 47 P C -1.813 175.589 177.300 0.169 0.000 1.249 47 P CA 0.042 63.197 63.100 0.091 0.000 0.806 47 P CB 0.406 32.145 31.700 0.064 0.000 0.984 48 Y N 3.626 123.921 120.300 -0.008 0.000 2.512 48 Y HA 0.527 5.077 4.550 -0.000 0.000 0.348 48 Y C -2.014 173.863 175.900 -0.038 0.000 0.990 48 Y CA -2.424 55.677 58.100 0.001 0.000 1.033 48 Y CB 2.086 40.498 38.460 -0.080 0.000 1.259 48 Y HN 0.255 nan 8.280 nan 0.000 0.461 49 P HA 0.197 nan 4.420 nan 0.000 0.257 49 P C -0.358 176.824 177.300 -0.197 0.000 1.241 49 P CA 0.680 63.349 63.100 -0.719 0.000 0.816 49 P CB 0.892 32.060 31.700 -0.886 0.000 1.150 50 I N 0.671 121.090 120.570 -0.251 0.000 2.297 50 I HA 0.072 4.241 4.170 -0.000 0.000 0.291 50 I C 1.588 177.745 176.117 0.068 0.000 1.033 50 I CA -0.560 60.622 61.300 -0.197 0.000 1.253 50 I CB 1.950 39.730 38.000 -0.367 0.000 1.396 50 I HN -0.297 nan 8.210 nan 0.000 0.476 51 V N 5.631 125.672 119.914 0.211 0.000 2.374 51 V HA -0.016 4.104 4.120 -0.000 0.000 0.241 51 V C 0.465 176.657 176.094 0.163 0.000 1.034 51 V CA 1.241 63.659 62.300 0.198 0.000 1.037 51 V CB -0.704 31.259 31.823 0.233 0.000 0.682 51 V HN 0.985 nan 8.190 nan 0.000 0.463 52 N N -1.997 116.826 118.700 0.205 0.000 3.364 52 N HA 0.146 4.886 4.740 -0.000 0.000 0.294 52 N C 0.267 175.914 175.510 0.228 0.000 1.562 52 N CA -0.613 52.539 53.050 0.171 0.000 0.862 52 N CB 0.594 39.142 38.487 0.103 0.000 1.691 52 N HN -0.103 nan 8.380 nan 0.000 0.572 53 E N -0.933 119.354 120.200 0.146 0.000 2.268 53 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 53 E C -0.143 176.429 176.600 -0.046 0.000 0.995 53 E CA 1.107 57.574 56.400 0.112 0.000 0.836 53 E CB -0.315 29.426 29.700 0.068 0.000 0.763 53 E HN 0.497 nan 8.360 nan 0.000 0.491 54 N N -0.232 118.437 118.700 -0.052 0.000 2.234 54 N HA 0.144 4.884 4.740 -0.000 0.000 0.227 54 N C -1.017 174.404 175.510 -0.150 0.000 1.151 54 N CA -0.076 52.894 53.050 -0.133 0.000 0.865 54 N CB 0.967 39.408 38.487 -0.078 0.000 1.066 54 N HN -0.085 nan 8.380 nan 0.000 0.515 55 L N 0.334 121.504 121.223 -0.087 0.000 2.611 55 L HA 0.469 4.809 4.340 -0.000 0.000 0.263 55 L C -2.060 174.915 176.870 0.175 0.000 0.969 55 L CA -0.460 54.345 54.840 -0.057 0.000 0.894 55 L CB 0.605 42.648 42.059 -0.026 0.000 1.229 55 L HN -0.066 nan 8.230 nan 0.000 0.416 56 W N 3.632 124.796 121.300 -0.226 0.000 2.736 56 W HA 0.599 5.259 4.660 0.000 0.000 0.355 56 W C -0.889 175.402 176.519 -0.379 0.000 1.102 56 W CA -1.222 56.011 57.345 -0.185 0.000 1.164 56 W CB 1.467 30.854 29.460 -0.122 0.000 1.422 56 W HN 0.225 nan 8.180 nan 0.000 0.572 57 F N 1.299 121.362 119.950 0.188 0.000 2.427 57 F HA 0.553 5.080 4.527 -0.001 0.000 0.346 57 F C 0.110 175.980 175.800 0.117 0.000 1.120 57 F CA -0.829 57.264 58.000 0.156 0.000 1.033 57 F CB 1.106 40.251 39.000 0.241 0.000 1.126 57 F HN -0.301 nan 8.300 nan 0.000 0.462 58 V N 4.885 124.957 119.914 0.264 0.000 2.735 58 V HA 0.419 4.538 4.120 -0.000 0.000 0.310 58 V C -0.031 176.222 176.094 0.265 0.000 1.061 58 V CA -1.010 61.429 62.300 0.232 0.000 0.913 58 V CB 2.371 34.289 31.823 0.159 0.000 1.005 58 V HN 0.501 nan 8.190 nan 0.000 0.428 59 I N 2.964 123.697 120.570 0.272 0.000 2.371 59 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 59 I C 1.179 177.436 176.117 0.233 0.000 1.028 59 I CA 0.119 61.588 61.300 0.281 0.000 1.345 59 I CB 1.626 39.808 38.000 0.303 0.000 1.407 59 I HN 0.800 nan 8.210 nan 0.000 0.501 60 A N 5.283 128.234 122.820 0.219 0.000 2.115 60 A HA 0.181 4.501 4.320 -0.000 0.000 0.211 60 A C 0.613 178.304 177.584 0.179 0.000 1.169 60 A CA 0.498 52.644 52.037 0.181 0.000 0.787 60 A CB 0.200 19.292 19.000 0.153 0.000 0.858 60 A HN 0.779 nan 8.150 nan 0.000 0.474 61 E N -0.417 119.908 120.200 0.208 0.000 2.378 61 E HA 0.459 4.809 4.350 -0.000 0.000 0.283 61 E C -1.364 175.360 176.600 0.208 0.000 0.979 61 E CA -0.242 56.283 56.400 0.208 0.000 0.795 61 E CB 1.479 31.322 29.700 0.239 0.000 1.221 61 E HN 0.237 nan 8.360 nan 0.000 0.428 62 S N 2.361 118.139 115.700 0.130 0.000 2.569 62 S HA 0.717 5.187 4.470 -0.000 0.000 0.280 62 S C -1.145 173.384 174.600 -0.120 0.000 1.111 62 S CA -0.771 57.442 58.200 0.021 0.000 0.887 62 S CB 1.785 65.071 63.200 0.144 0.000 1.095 62 S HN 0.646 nan 8.310 nan 0.000 0.476 63 H N -0.118 118.636 119.070 -0.526 0.000 3.085 63 H HA 0.709 5.265 4.556 -0.000 0.000 0.356 63 H C -1.249 173.789 175.328 -0.483 0.000 1.178 63 H CA 0.342 56.054 56.048 -0.559 0.000 1.214 63 H CB 1.661 30.849 29.762 -0.956 0.000 1.881 63 H HN 1.233 nan 8.280 nan 0.000 0.538 64 A N 4.543 126.796 122.820 -0.945 0.000 2.566 64 A HA 0.615 4.934 4.320 -0.000 0.000 0.297 64 A C -1.650 175.247 177.584 -1.145 0.000 1.059 64 A CA -0.543 50.950 52.037 -0.906 0.000 0.691 64 A CB 1.074 19.653 19.000 -0.700 0.000 1.282 64 A HN 0.556 nan 8.150 nan 0.000 0.401 65 I N 1.655 121.630 120.570 -0.993 0.000 2.436 65 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 65 I C -1.466 174.134 176.117 -0.861 0.000 1.010 65 I CA -0.445 60.379 61.300 -0.793 0.000 1.098 65 I CB 1.775 39.434 38.000 -0.568 0.000 1.266 65 I HN 0.661 nan 8.210 nan 0.000 0.434 66 Y N 5.185 125.272 120.300 -0.355 0.000 2.717 66 Y HA 0.307 4.857 4.550 -0.000 0.000 0.329 66 Y C 1.342 177.135 175.900 -0.180 0.000 1.017 66 Y CA -0.648 57.303 58.100 -0.248 0.000 1.275 66 Y CB 0.002 38.348 38.460 -0.190 0.000 1.109 66 Y HN 0.528 nan 8.280 nan 0.000 0.511 67 H N 1.802 120.914 119.070 0.069 0.000 2.326 67 H HA 0.093 4.648 4.556 -0.000 0.000 0.301 67 H C 0.340 175.719 175.328 0.084 0.000 1.081 67 H CA 1.144 57.229 56.048 0.061 0.000 1.334 67 H CB 0.421 30.204 29.762 0.035 0.000 1.385 67 H HN 0.410 nan 8.280 nan 0.000 0.504 68 R N 0.468 121.112 120.500 0.240 0.000 2.795 68 R HA 0.355 4.695 4.340 -0.000 0.000 0.275 68 R C -2.629 173.787 176.300 0.193 0.000 0.981 68 R CA -1.905 54.300 56.100 0.176 0.000 0.917 68 R CB 1.946 32.331 30.300 0.142 0.000 1.202 68 R HN 0.068 nan 8.270 nan 0.000 0.469 69 P HA 0.198 nan 4.420 nan 0.000 0.279 69 P C -0.669 176.731 177.300 0.167 0.000 1.252 69 P CA -0.536 62.670 63.100 0.177 0.000 0.811 69 P CB 1.174 32.944 31.700 0.118 0.000 1.035 70 V N -1.631 118.395 119.914 0.186 0.000 2.960 70 V HA 0.748 4.868 4.120 -0.000 0.000 0.315 70 V C -0.490 175.634 176.094 0.050 0.000 1.087 70 V CA -0.844 61.516 62.300 0.100 0.000 0.982 70 V CB 1.996 33.866 31.823 0.080 0.000 1.039 70 V HN 0.499 nan 8.190 nan 0.000 0.437 71 K N 1.829 122.233 120.400 0.008 0.000 2.439 71 K HA 0.637 4.956 4.320 -0.000 0.000 0.260 71 K C -1.332 175.246 176.600 -0.037 0.000 1.032 71 K CA -1.158 55.123 56.287 -0.009 0.000 0.882 71 K CB 1.942 34.442 32.500 -0.000 0.000 1.420 71 K HN 0.685 nan 8.250 nan 0.000 0.455 72 L N 1.545 122.742 121.223 -0.043 0.000 2.559 72 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 72 L C 0.951 177.786 176.870 -0.057 0.000 1.205 72 L CA 2.174 56.977 54.840 -0.062 0.000 0.907 72 L CB -0.447 41.579 42.059 -0.055 0.000 1.153 72 L HN 0.937 nan 8.230 nan 0.000 0.490 73 G N 2.623 111.380 108.800 -0.072 0.000 2.241 73 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.244 73 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.244 73 G C 0.178 175.038 174.900 -0.067 0.000 0.998 73 G CA 0.115 45.176 45.100 -0.065 0.000 0.621 73 G HN 0.673 nan 8.290 nan 0.000 0.519 74 D N 1.638 121.997 120.400 -0.069 0.000 2.455 74 D HA 0.400 5.040 4.640 -0.000 0.000 0.241 74 D C 0.743 176.978 176.300 -0.108 0.000 1.138 74 D CA 0.541 54.496 54.000 -0.075 0.000 0.877 74 D CB 0.631 41.391 40.800 -0.067 0.000 1.187 74 D HN 0.420 nan 8.370 nan 0.000 0.451 75 K N 2.139 122.480 120.400 -0.099 0.000 2.227 75 K HA 0.424 4.744 4.320 -0.000 0.000 0.280 75 K C -0.266 176.252 176.600 -0.136 0.000 1.041 75 K CA -0.430 55.785 56.287 -0.119 0.000 0.905 75 K CB 0.994 33.438 32.500 -0.093 0.000 1.068 75 K HN 0.239 nan 8.250 nan 0.000 0.470 76 L N 1.986 123.095 121.223 -0.191 0.000 2.334 76 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 76 L C -0.142 176.645 176.870 -0.138 0.000 1.013 76 L CA -0.874 53.848 54.840 -0.196 0.000 0.816 76 L CB 2.066 43.897 42.059 -0.380 0.000 1.278 76 L HN 0.561 nan 8.230 nan 0.000 0.431 77 T N 1.706 116.218 114.554 -0.070 0.000 2.797 77 T HA 0.521 4.871 4.350 -0.000 0.000 0.279 77 T C -0.315 174.412 174.700 0.045 0.000 0.991 77 T CA -0.437 61.652 62.100 -0.019 0.000 0.979 77 T CB 1.906 70.770 68.868 -0.007 0.000 0.943 77 T HN 0.193 nan 8.240 nan 0.000 0.444 78 V N 4.880 124.862 119.914 0.114 0.000 2.417 78 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 78 V C -0.218 175.988 176.094 0.187 0.000 1.024 78 V CA -0.910 61.499 62.300 0.182 0.000 0.861 78 V CB 1.351 33.311 31.823 0.228 0.000 0.985 78 V HN 0.726 nan 8.190 nan 0.000 0.436 79 L N 5.478 126.808 121.223 0.179 0.000 2.282 79 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 79 L C -0.598 176.377 176.870 0.175 0.000 1.033 79 L CA -0.521 54.406 54.840 0.146 0.000 0.807 79 L CB 1.483 43.598 42.059 0.093 0.000 1.209 79 L HN 0.447 nan 8.230 nan 0.000 0.423 80 L N 4.128 125.445 121.223 0.157 0.000 2.307 80 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 80 L C -0.510 176.416 176.870 0.094 0.000 1.023 80 L CA 0.032 54.955 54.840 0.138 0.000 0.810 80 L CB 1.357 43.459 42.059 0.072 0.000 1.231 80 L HN 0.509 nan 8.230 nan 0.000 0.423 81 N N 5.895 124.632 118.700 0.062 0.000 2.682 81 N HA 0.476 5.216 4.740 -0.000 0.000 0.252 81 N C -2.860 172.624 175.510 -0.043 0.000 1.081 81 N CA -1.954 51.099 53.050 0.004 0.000 0.844 81 N CB 1.533 40.007 38.487 -0.021 0.000 1.167 81 N HN 0.260 nan 8.380 nan 0.000 0.523 82 P HA 0.261 nan 4.420 nan 0.000 0.282 82 P C -0.834 176.329 177.300 -0.227 0.000 1.262 82 P CA -0.089 62.843 63.100 -0.279 0.000 0.773 82 P CB 0.534 32.014 31.700 -0.367 0.000 0.879 83 K N 4.052 124.289 120.400 -0.270 0.000 2.323 83 K HA 0.442 4.762 4.320 -0.000 0.000 0.259 83 K C -0.034 176.442 176.600 -0.206 0.000 0.947 83 K CA -0.858 55.316 56.287 -0.188 0.000 0.819 83 K CB 0.459 32.865 32.500 -0.157 0.000 1.109 83 K HN 0.491 nan 8.250 nan 0.000 0.429 84 I N 4.068 124.557 120.570 -0.134 0.000 2.421 84 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 84 I C 1.122 177.191 176.117 -0.080 0.000 1.089 84 I CA -0.067 61.175 61.300 -0.097 0.000 1.354 84 I CB 0.665 38.638 38.000 -0.046 0.000 1.413 84 I HN 0.694 nan 8.210 nan 0.000 0.513 85 L N 4.779 125.955 121.223 -0.078 0.000 2.253 85 L HA 0.102 4.442 4.340 -0.000 0.000 0.205 85 L C 1.045 177.893 176.870 -0.037 0.000 1.078 85 L CA 0.511 55.312 54.840 -0.065 0.000 0.805 85 L CB 0.000 42.015 42.059 -0.074 0.000 0.963 85 L HN 0.790 nan 8.230 nan 0.000 0.459 86 S N -2.707 112.981 115.700 -0.020 0.000 2.752 86 S HA 0.154 4.624 4.470 -0.000 0.000 0.284 86 S C 0.329 174.935 174.600 0.010 0.000 1.189 86 S CA -0.533 57.663 58.200 -0.006 0.000 0.835 86 S CB 0.963 64.161 63.200 -0.004 0.000 1.192 86 S HN -0.024 nan 8.310 nan 0.000 0.506 87 N N 0.516 119.223 118.700 0.012 0.000 2.364 87 N HA 0.024 4.763 4.740 -0.000 0.000 0.183 87 N C 0.945 176.475 175.510 0.032 0.000 1.022 87 N CA 1.246 54.308 53.050 0.021 0.000 0.883 87 N CB -0.368 38.126 38.487 0.011 0.000 0.965 87 N HN 0.639 nan 8.380 nan 0.000 0.438 88 K N -1.711 118.706 120.400 0.028 0.000 2.360 88 K HA 0.174 4.494 4.320 -0.000 0.000 0.196 88 K C -0.256 176.392 176.600 0.081 0.000 1.049 88 K CA 0.277 56.583 56.287 0.032 0.000 1.049 88 K CB 0.934 33.434 32.500 -0.000 0.000 0.881 88 K HN -0.057 nan 8.250 nan 0.000 0.542 89 T N 1.602 116.200 114.554 0.075 0.000 2.879 89 T HA 0.501 4.850 4.350 -0.000 0.000 0.290 89 T C -0.676 174.040 174.700 0.027 0.000 0.993 89 T CA -0.557 61.588 62.100 0.075 0.000 0.975 89 T CB 1.595 70.484 68.868 0.034 0.000 0.981 89 T HN -0.041 nan 8.240 nan 0.000 0.439 90 I N 2.516 123.097 120.570 0.019 0.000 2.465 90 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 90 I C 0.023 175.996 176.117 -0.241 0.000 1.014 90 I CA -0.882 60.296 61.300 -0.202 0.000 1.093 90 I CB 2.095 39.840 38.000 -0.424 0.000 1.267 90 I HN 0.319 nan 8.210 nan 0.000 0.431 91 K N 6.379 126.599 120.400 -0.300 0.000 2.292 91 K HA 0.415 4.734 4.320 -0.000 0.000 0.270 91 K C -1.385 175.041 176.600 -0.290 0.000 1.062 91 K CA -0.458 55.700 56.287 -0.216 0.000 0.916 91 K CB 0.500 32.856 32.500 -0.240 0.000 1.166 91 K HN 0.352 nan 8.250 nan 0.000 0.458 92 F N 3.680 123.637 119.950 0.012 0.000 2.375 92 F HA 0.187 4.714 4.527 0.000 0.000 0.362 92 F C 0.471 176.306 175.800 0.059 0.000 1.129 92 F CA -0.301 57.698 58.000 -0.001 0.000 1.154 92 F CB 0.803 39.797 39.000 -0.011 0.000 1.205 92 F HN 0.410 nan 8.300 nan 0.000 0.513 93 E N 4.251 124.538 120.200 0.146 0.000 2.283 93 E HA 0.441 4.791 4.350 -0.000 0.000 0.278 93 E C -0.928 175.767 176.600 0.157 0.000 1.027 93 E CA -0.591 55.855 56.400 0.076 0.000 0.843 93 E CB 1.366 31.058 29.700 -0.012 0.000 1.062 93 E HN 0.429 nan 8.360 nan 0.000 0.401 94 F N -0.361 119.629 119.950 0.067 0.000 2.588 94 F HA 0.621 5.148 4.527 0.000 0.000 0.310 94 F C -1.028 174.819 175.800 0.077 0.000 1.082 94 F CA -1.209 56.834 58.000 0.073 0.000 0.929 94 F CB 1.292 40.346 39.000 0.089 0.000 1.254 94 F HN 0.080 nan 8.300 nan 0.000 0.455 95 K N 2.578 123.161 120.400 0.304 0.000 2.371 95 K HA 0.722 5.041 4.320 -0.000 0.000 0.251 95 K C -1.707 175.078 176.600 0.307 0.000 0.934 95 K CA -1.178 55.250 56.287 0.235 0.000 0.798 95 K CB 3.102 35.666 32.500 0.107 0.000 1.204 95 K HN 0.555 nan 8.250 nan 0.000 0.427 96 V N 3.657 123.755 119.914 0.306 0.000 2.417 96 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 96 V C -0.811 175.373 176.094 0.150 0.000 1.024 96 V CA -0.942 61.503 62.300 0.241 0.000 0.861 96 V CB 1.223 33.243 31.823 0.329 0.000 0.985 96 V HN 0.498 nan 8.190 nan 0.000 0.436 97 L N 4.836 126.109 121.223 0.084 0.000 2.329 97 L HA 0.626 4.965 4.340 -0.000 0.000 0.279 97 L C -0.180 176.698 176.870 0.013 0.000 1.014 97 L CA -0.357 54.510 54.840 0.045 0.000 0.814 97 L CB 1.596 43.672 42.059 0.028 0.000 1.257 97 L HN 0.660 nan 8.230 nan 0.000 0.424 98 K N 2.681 123.090 120.400 0.015 0.000 2.507 98 K HA 0.316 4.636 4.320 -0.000 0.000 0.252 98 K C -1.014 175.584 176.600 -0.004 0.000 0.943 98 K CA -0.412 55.872 56.287 -0.005 0.000 0.808 98 K CB 1.001 33.504 32.500 0.005 0.000 1.142 98 K HN 0.617 nan 8.250 nan 0.000 0.426 99 D N 3.906 124.296 120.400 -0.016 0.000 2.697 99 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 99 D C 0.720 177.015 176.300 -0.009 0.000 1.167 99 D CA 1.786 55.778 54.000 -0.014 0.000 0.656 99 D CB -1.112 39.682 40.800 -0.011 0.000 1.025 99 D HN 1.136 nan 8.370 nan 0.000 0.419 100 G N -0.450 108.345 108.800 -0.009 0.000 2.196 100 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.268 100 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.268 100 G C 0.130 175.028 174.900 -0.005 0.000 0.975 100 G CA 0.706 45.801 45.100 -0.007 0.000 0.648 100 G HN 0.469 nan 8.290 nan 0.000 0.538 101 E N -0.282 119.918 120.200 0.001 0.000 2.216 101 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 101 E C 0.150 176.757 176.600 0.011 0.000 0.997 101 E CA -1.034 55.367 56.400 0.002 0.000 0.817 101 E CB 1.809 31.515 29.700 0.011 0.000 1.096 101 E HN 0.232 nan 8.360 nan 0.000 0.393 102 L N 3.751 124.967 121.223 -0.011 0.000 2.456 102 L HA 0.021 4.361 4.340 -0.000 0.000 0.277 102 L C 1.234 178.128 176.870 0.040 0.000 1.124 102 L CA 0.684 55.521 54.840 -0.006 0.000 0.880 102 L CB 0.149 42.151 42.059 -0.094 0.000 1.192 102 L HN 0.588 nan 8.230 nan 0.000 0.463 103 T N -0.197 114.435 114.554 0.131 0.000 3.039 103 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 103 T C 0.559 175.436 174.700 0.294 0.000 1.052 103 T CA 0.714 62.939 62.100 0.208 0.000 1.125 103 T CB -0.045 68.954 68.868 0.218 0.000 0.908 103 T HN 0.603 nan 8.240 nan 0.000 0.473 104 T N 1.494 116.223 114.554 0.291 0.000 2.885 104 T HA 0.583 4.933 4.350 -0.000 0.000 0.322 104 T C -1.865 172.943 174.700 0.180 0.000 1.387 104 T CA -1.103 61.114 62.100 0.195 0.000 1.041 104 T CB 2.721 71.704 68.868 0.191 0.000 1.287 104 T HN 0.620 nan 8.240 nan 0.000 0.491 105 E N 0.141 120.328 120.200 -0.021 0.000 2.392 105 E HA 0.764 5.114 4.350 -0.000 0.000 0.279 105 E C -0.582 175.692 176.600 -0.542 0.000 0.964 105 E CA -1.339 54.944 56.400 -0.195 0.000 0.777 105 E CB 1.919 31.590 29.700 -0.048 0.000 1.249 105 E HN 1.000 nan 8.360 nan 0.000 0.449 106 G N 0.501 108.691 108.800 -1.016 0.000 2.341 106 G HA2 0.499 4.458 3.960 -0.000 0.000 0.299 106 G HA3 0.499 4.458 3.960 -0.000 0.000 0.299 106 G C -2.053 172.208 174.900 -1.065 0.000 1.274 106 G CA -0.154 44.318 45.100 -1.047 0.000 0.853 106 G HN 0.938 nan 8.290 nan 0.000 0.493 107 Y N -1.959 118.003 120.300 -0.564 0.000 2.604 107 Y HA 0.710 5.260 4.550 -0.000 0.000 0.331 107 Y C -0.916 174.961 175.900 -0.038 0.000 1.158 107 Y CA -1.403 56.568 58.100 -0.215 0.000 1.056 107 Y CB 1.091 39.472 38.460 -0.131 0.000 1.330 107 Y HN 1.286 nan 8.280 nan 0.000 0.457 108 V N 0.807 120.863 119.914 0.237 0.000 2.656 108 V HA 0.713 4.832 4.120 -0.000 0.000 0.307 108 V C -0.657 175.667 176.094 0.384 0.000 1.051 108 V CA -1.099 61.350 62.300 0.247 0.000 0.893 108 V CB 1.656 33.535 31.823 0.095 0.000 0.999 108 V HN 0.830 nan 8.190 nan 0.000 0.426 109 I N 4.149 124.935 120.570 0.359 0.000 2.315 109 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 109 I C -0.002 176.289 176.117 0.290 0.000 1.006 109 I CA -0.114 61.342 61.300 0.260 0.000 1.265 109 I CB 1.401 39.518 38.000 0.196 0.000 1.387 109 I HN 0.630 nan 8.210 nan 0.000 0.475 110 Q N 6.808 126.802 119.800 0.322 0.000 2.312 110 Q HA 0.627 4.967 4.340 -0.000 0.000 0.263 110 Q C -0.837 175.387 176.000 0.374 0.000 0.995 110 Q CA -0.631 55.427 55.803 0.426 0.000 0.853 110 Q CB 3.165 32.277 28.738 0.623 0.000 1.300 110 Q HN 0.558 nan 8.270 nan 0.000 0.448 111 I N 1.080 121.846 120.570 0.327 0.000 2.465 111 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 111 I C -0.181 175.967 176.117 0.051 0.000 1.014 111 I CA -1.052 60.355 61.300 0.179 0.000 1.093 111 I CB 2.036 40.079 38.000 0.071 0.000 1.267 111 I HN 0.529 nan 8.210 nan 0.000 0.431 112 A N 7.722 130.471 122.820 -0.117 0.000 2.409 112 A HA 0.688 5.008 4.320 -0.000 0.000 0.267 112 A C -0.346 177.045 177.584 -0.322 0.000 1.127 112 A CA -0.099 51.642 52.037 -0.494 0.000 0.795 112 A CB 0.041 18.765 19.000 -0.460 0.000 1.061 112 A HN 0.734 nan 8.150 nan 0.000 0.502 113 I N -0.125 120.227 120.570 -0.363 0.000 2.934 113 I HA 0.571 4.741 4.170 -0.000 0.000 0.306 113 I C -0.572 175.331 176.117 -0.357 0.000 1.110 113 I CA -1.167 59.911 61.300 -0.370 0.000 1.019 113 I CB 2.269 39.926 38.000 -0.571 0.000 1.227 113 I HN 0.441 nan 8.210 nan 0.000 0.434 114 N N 4.838 123.339 118.700 -0.331 0.000 2.437 114 N HA 0.397 5.137 4.740 -0.000 0.000 0.243 114 N C -1.913 173.376 175.510 -0.368 0.000 1.041 114 N CA -2.676 50.192 53.050 -0.304 0.000 0.940 114 N CB 1.175 39.547 38.487 -0.192 0.000 1.133 114 N HN 0.453 nan 8.380 nan 0.000 0.506 115 P HA -0.059 nan 4.420 nan 0.000 0.229 115 P C 0.599 177.789 177.300 -0.183 0.000 1.160 115 P CA 0.747 63.530 63.100 -0.528 0.000 0.777 115 P CB 0.539 31.331 31.700 -1.513 0.000 0.814 116 K N 0.423 120.708 120.400 -0.193 0.000 2.103 116 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 116 K C 2.048 178.636 176.600 -0.019 0.000 1.052 116 K CA 1.113 57.343 56.287 -0.095 0.000 0.945 116 K CB -0.567 31.877 32.500 -0.094 0.000 0.722 116 K HN 0.402 nan 8.250 nan 0.000 0.443 117 I N -5.440 115.124 120.570 -0.009 0.000 4.139 117 I HA 0.191 4.361 4.170 -0.000 0.000 0.335 117 I C 0.068 176.270 176.117 0.142 0.000 1.327 117 I CA -0.572 60.751 61.300 0.039 0.000 1.112 117 I CB 0.098 38.097 38.000 -0.002 0.000 1.058 117 I HN 0.055 nan 8.210 nan 0.000 0.396 118 W N 3.704 124.934 121.300 -0.117 0.000 6.199 118 W HA -0.262 4.398 4.660 -0.000 0.000 0.416 118 W C -0.569 175.918 176.519 -0.053 0.000 1.636 118 W CA 0.591 57.885 57.345 -0.086 0.000 1.040 118 W CB -0.664 28.763 29.460 -0.056 0.000 2.854 118 W HN 0.333 nan 8.180 nan 0.000 1.467 119 K N 1.171 121.470 120.400 -0.168 0.000 2.482 119 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 119 K C 0.179 176.657 176.600 -0.203 0.000 0.936 119 K CA 0.032 56.240 56.287 -0.130 0.000 0.791 119 K CB 1.182 33.646 32.500 -0.060 0.000 1.213 119 K HN 0.046 nan 8.250 nan 0.000 0.428 120 S N 1.401 116.996 115.700 -0.175 0.000 2.566 120 S HA 0.295 4.764 4.470 -0.000 0.000 0.280 120 S C 0.177 174.702 174.600 -0.124 0.000 1.343 120 S CA -0.203 57.900 58.200 -0.162 0.000 1.036 120 S CB 0.902 64.039 63.200 -0.105 0.000 0.866 120 S HN 0.576 nan 8.310 nan 0.000 0.526 121 T N 0.709 115.187 114.554 -0.127 0.000 2.853 121 T HA 0.429 4.779 4.350 -0.000 0.000 0.311 121 T C -0.990 173.662 174.700 -0.079 0.000 1.307 121 T CA -0.741 61.299 62.100 -0.100 0.000 1.019 121 T CB 1.233 70.030 68.868 -0.118 0.000 1.264 121 T HN 0.788 nan 8.240 nan 0.000 0.497 125 K N 1.025 121.449 120.400 0.040 0.000 2.502 125 K HA 0.540 4.860 4.320 -0.000 0.000 0.244 125 K C 0.834 177.455 176.600 0.034 0.000 1.249 125 K CA 0.548 56.856 56.287 0.033 0.000 1.193 125 K CB -0.042 32.472 32.500 0.023 0.000 1.674 125 K HN 0.756 nan 8.250 nan 0.000 0.302 126 E N 0.146 120.373 120.200 0.044 0.000 2.447 126 E HA 0.129 4.479 4.350 -0.000 0.000 0.244 126 E C 0.973 177.597 176.600 0.040 0.000 1.098 126 E CA 0.387 56.810 56.400 0.038 0.000 1.724 126 E CB -0.696 29.032 29.700 0.047 0.000 3.247 126 E HN 0.276 nan 8.360 nan 0.000 1.055 127 I N 0.000 120.613 120.570 0.072 0.000 2.984 127 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 127 I CA 0.000 61.346 61.300 0.077 0.000 1.566 127 I CB 0.000 38.084 38.000 0.141 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494