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 1rfb_1_B DATA FIRST_RESID 1 DATA SEQUENCE QGQFFREIEN LKEYFNASSP DVAKGGPLFS EILKNWKDES DKKIIQSQIV DATA SEQUENCE SFYFKLFENL KDNQVIQRSM DIIKQDMFQK FLNGSSEKLE DFKKLIQIPV DATA SEQUENCE DDLQIQRKAI NELIKVMND 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.932 176.000 -0.114 0.000 1.003 1 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 2 G N 2.225 110.931 108.800 -0.157 0.000 2.445 2 G HA2 0.004 3.962 3.960 -0.002 0.000 0.233 2 G HA3 0.004 3.962 3.960 -0.002 0.000 0.233 2 G C -0.295 174.290 174.900 -0.525 0.000 1.308 2 G CA -0.104 44.837 45.100 -0.265 0.000 1.179 2 G HN 0.372 nan 8.290 nan 0.000 0.637 3 Q N 0.229 119.842 119.800 -0.312 0.000 2.287 3 Q HA 0.309 4.648 4.340 -0.002 0.000 0.201 3 Q C 1.967 177.864 176.000 -0.171 0.000 0.946 3 Q CA 0.591 56.215 55.803 -0.298 0.000 0.868 3 Q CB -0.186 28.471 28.738 -0.136 0.000 0.967 3 Q HN 0.763 nan 8.270 nan 0.000 0.516 4 F N 0.776 120.663 119.950 -0.105 0.000 2.175 4 F HA -0.352 4.173 4.527 -0.004 0.000 0.291 4 F C 0.855 176.819 175.800 0.275 0.000 1.004 4 F CA 1.028 59.085 58.000 0.095 0.000 1.359 4 F CB -0.148 38.924 39.000 0.121 0.000 1.117 4 F HN 0.066 nan 8.300 nan 0.000 0.527 5 F N -0.068 119.899 119.950 0.029 0.000 2.269 5 F HA -0.167 4.361 4.527 0.003 0.000 0.301 5 F C 2.282 178.008 175.800 -0.123 0.000 1.082 5 F CA 1.369 59.355 58.000 -0.024 0.000 1.360 5 F CB -1.459 37.539 39.000 -0.004 0.000 1.041 5 F HN -0.096 nan 8.300 nan 0.000 0.512 6 R N 0.835 121.352 120.500 0.027 0.000 2.190 6 R HA -0.262 4.077 4.340 -0.002 0.000 0.255 6 R C 1.760 177.998 176.300 -0.103 0.000 1.143 6 R CA 2.327 58.390 56.100 -0.061 0.000 0.965 6 R CB -0.756 29.475 30.300 -0.116 0.000 0.889 6 R HN 0.403 nan 8.270 nan 0.000 0.448 7 E N -1.407 118.701 120.200 -0.152 0.000 2.447 7 E HA 0.139 4.488 4.350 -0.002 0.000 0.204 7 E C 1.634 178.148 176.600 -0.145 0.000 0.977 7 E CA 0.430 56.739 56.400 -0.153 0.000 0.950 7 E CB -0.117 29.484 29.700 -0.165 0.000 0.975 7 E HN 0.485 nan 8.360 nan 0.000 0.496 8 I N 1.064 121.554 120.570 -0.134 0.000 2.512 8 I HA -0.042 4.127 4.170 -0.002 0.000 0.247 8 I C 2.024 178.023 176.117 -0.197 0.000 1.094 8 I CA 0.750 61.972 61.300 -0.130 0.000 1.427 8 I CB 0.086 38.074 38.000 -0.021 0.000 1.149 8 I HN 0.052 nan 8.210 nan 0.000 0.438 9 E N 1.647 121.736 120.200 -0.185 0.000 2.268 9 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 9 E C 1.592 178.079 176.600 -0.189 0.000 0.995 9 E CA 1.411 57.681 56.400 -0.216 0.000 0.836 9 E CB -0.832 28.784 29.700 -0.139 0.000 0.763 9 E HN 0.687 nan 8.360 nan 0.000 0.491 10 N N 1.800 120.400 118.700 -0.167 0.000 2.364 10 N HA -0.182 4.557 4.740 -0.002 0.000 0.183 10 N C 1.678 177.029 175.510 -0.265 0.000 1.022 10 N CA 1.013 53.951 53.050 -0.186 0.000 0.883 10 N CB -0.488 37.899 38.487 -0.166 0.000 0.965 10 N HN 0.317 nan 8.380 nan 0.000 0.438 11 L N -0.571 120.468 121.223 -0.306 0.000 2.156 11 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 11 L C 2.032 178.502 176.870 -0.665 0.000 1.095 11 L CA 0.852 55.459 54.840 -0.389 0.000 0.770 11 L CB -0.200 41.649 42.059 -0.350 0.000 0.914 11 L HN -0.003 nan 8.230 nan 0.000 0.439 12 K N 0.501 120.476 120.400 -0.708 0.000 2.173 12 K HA -0.240 4.079 4.320 -0.002 0.000 0.207 12 K C 1.753 178.186 176.600 -0.277 0.000 1.046 12 K CA 1.498 57.372 56.287 -0.689 0.000 0.929 12 K CB -0.330 32.119 32.500 -0.084 0.000 0.720 12 K HN 0.403 nan 8.250 nan 0.000 0.453 13 E N -1.263 118.814 120.200 -0.206 0.000 2.401 13 E HA -0.175 4.174 4.350 -0.002 0.000 0.199 13 E C 1.081 177.675 176.600 -0.011 0.000 1.023 13 E CA 0.675 57.013 56.400 -0.104 0.000 0.859 13 E CB -0.075 29.519 29.700 -0.177 0.000 0.780 13 E HN 0.298 nan 8.360 nan 0.000 0.523 14 Y N -1.033 119.152 120.300 -0.191 0.000 2.509 14 Y HA 0.071 4.620 4.550 -0.002 0.000 0.270 14 Y C 1.409 177.300 175.900 -0.014 0.000 1.103 14 Y CA -0.468 57.552 58.100 -0.133 0.000 1.278 14 Y CB 0.112 38.455 38.460 -0.196 0.000 1.087 14 Y HN -0.008 nan 8.280 nan 0.000 0.542 15 F N 1.012 121.056 119.950 0.156 0.000 2.074 15 F HA -0.178 4.347 4.527 -0.003 0.000 0.293 15 F C 2.278 178.148 175.800 0.117 0.000 1.116 15 F CA 1.352 59.424 58.000 0.119 0.000 1.212 15 F CB -1.526 37.555 39.000 0.134 0.000 0.998 15 F HN 0.142 nan 8.300 nan 0.000 0.471 16 N N 1.270 120.181 118.700 0.350 0.000 2.182 16 N HA -0.233 4.506 4.740 -0.002 0.000 0.192 16 N C 1.164 176.775 175.510 0.169 0.000 1.007 16 N CA 1.603 54.787 53.050 0.223 0.000 0.873 16 N CB -0.758 37.831 38.487 0.170 0.000 0.998 16 N HN 0.466 nan 8.380 nan 0.000 0.436 17 A N -1.183 121.744 122.820 0.178 0.000 5.255 17 A HA -0.328 3.991 4.320 -0.002 0.000 0.295 17 A C 1.922 179.578 177.584 0.121 0.000 2.040 17 A CA 2.141 54.264 52.037 0.144 0.000 0.716 17 A CB -2.156 16.908 19.000 0.107 0.000 1.229 17 A HN 0.445 nan 8.150 nan 0.000 0.358 18 S N 0.151 115.904 115.700 0.088 0.000 2.353 18 S HA 0.232 4.701 4.470 -0.002 0.000 0.222 18 S C 1.107 175.744 174.600 0.062 0.000 1.035 18 S CA 2.943 61.185 58.200 0.070 0.000 1.025 18 S CB -0.593 62.639 63.200 0.053 0.000 0.902 18 S HN 2.615 nan 8.310 nan 0.000 0.440 19 S N -1.198 114.538 115.700 0.059 0.000 2.604 19 S HA 0.222 4.691 4.470 -0.002 0.000 0.284 19 S C -3.030 171.598 174.600 0.046 0.000 1.093 19 S CA -0.965 57.264 58.200 0.048 0.000 1.153 19 S CB -1.208 62.014 63.200 0.036 0.000 1.280 19 S HN 0.148 nan 8.310 nan 0.000 0.441 20 P HA -0.081 nan 4.420 nan 0.000 0.297 20 P C 0.290 177.612 177.300 0.037 0.000 1.912 20 P CA 1.236 64.356 63.100 0.034 0.000 1.675 20 P CB -0.143 31.576 31.700 0.032 0.000 0.355 21 D N -1.622 118.796 120.400 0.031 0.000 2.262 21 D HA 0.026 4.665 4.640 -0.002 0.000 0.212 21 D C -0.027 176.295 176.300 0.037 0.000 0.964 21 D CA 0.445 54.463 54.000 0.030 0.000 0.875 21 D CB 0.286 41.098 40.800 0.020 0.000 0.996 21 D HN 0.213 nan 8.370 nan 0.000 0.497 22 V N -0.478 119.459 119.914 0.038 0.000 2.357 22 V HA 0.653 4.772 4.120 -0.002 0.000 0.284 22 V C 1.308 177.435 176.094 0.056 0.000 1.018 22 V CA -0.478 61.849 62.300 0.046 0.000 0.841 22 V CB 0.777 32.622 31.823 0.037 0.000 0.991 22 V HN 0.091 nan 8.190 nan 0.000 0.437 23 A N 2.854 125.718 122.820 0.074 0.000 2.117 23 A HA -0.110 4.209 4.320 -0.002 0.000 0.224 23 A C 1.058 178.686 177.584 0.073 0.000 1.167 23 A CA 2.454 54.544 52.037 0.089 0.000 0.664 23 A CB -0.373 18.704 19.000 0.128 0.000 0.811 23 A HN 1.215 nan 8.150 nan 0.000 0.470 24 K N -4.695 115.742 120.400 0.061 0.000 2.976 24 K HA 0.286 4.605 4.320 -0.002 0.000 0.326 24 K C -0.086 176.537 176.600 0.038 0.000 1.180 24 K CA 0.450 56.764 56.287 0.045 0.000 0.936 24 K CB -0.606 31.917 32.500 0.039 0.000 1.355 24 K HN 0.395 nan 8.250 nan 0.000 0.388 25 G N 1.830 110.646 108.800 0.027 0.000 2.894 25 G HA2 0.263 4.222 3.960 -0.002 0.000 0.265 25 G HA3 0.263 4.222 3.960 -0.002 0.000 0.265 25 G C 0.758 175.670 174.900 0.019 0.000 0.735 25 G CA 0.349 45.462 45.100 0.021 0.000 2.064 25 G HN 0.674 nan 8.290 nan 0.000 0.590 26 G N 1.693 110.510 108.800 0.028 0.000 2.459 26 G HA2 0.020 3.979 3.960 -0.002 0.000 0.213 26 G HA3 0.020 3.979 3.960 -0.002 0.000 0.213 26 G C 0.403 175.320 174.900 0.027 0.000 1.155 26 G CA 0.539 45.656 45.100 0.028 0.000 0.811 26 G HN 0.485 nan 8.290 nan 0.000 0.534 27 P HA -0.091 nan 4.420 nan 0.000 0.220 27 P C 2.273 179.610 177.300 0.062 0.000 1.148 27 P CA 1.110 64.237 63.100 0.044 0.000 0.803 27 P CB -0.238 31.484 31.700 0.037 0.000 0.782 28 L N -3.091 118.152 121.223 0.033 0.000 2.794 28 L HA -0.379 3.960 4.340 -0.002 0.000 0.221 28 L C 2.080 178.968 176.870 0.030 0.000 2.447 28 L CA 2.782 57.623 54.840 0.001 0.000 0.715 28 L CB -2.679 39.350 42.059 -0.049 0.000 1.804 28 L HN -0.103 nan 8.230 nan 0.000 0.389 29 F N 1.389 121.324 119.950 -0.026 0.000 2.087 29 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 29 F C 2.917 178.670 175.800 -0.077 0.000 1.100 29 F CA 2.020 60.000 58.000 -0.033 0.000 1.226 29 F CB -0.764 38.239 39.000 0.005 0.000 0.983 29 F HN 0.281 nan 8.300 nan 0.000 0.479 30 S N -0.392 115.421 115.700 0.188 0.000 2.355 30 S HA -0.217 4.252 4.470 -0.002 0.000 0.222 30 S C 1.832 176.433 174.600 0.003 0.000 1.031 30 S CA 1.508 59.742 58.200 0.056 0.000 0.993 30 S CB -0.390 62.837 63.200 0.045 0.000 0.859 30 S HN 0.624 nan 8.310 nan 0.000 0.453 31 E N 1.157 121.372 120.200 0.025 0.000 2.152 31 E HA -0.048 4.300 4.350 -0.002 0.000 0.192 31 E C 1.543 178.140 176.600 -0.005 0.000 0.983 31 E CA 0.674 57.087 56.400 0.023 0.000 0.818 31 E CB -0.335 29.390 29.700 0.041 0.000 0.758 31 E HN 0.288 nan 8.360 nan 0.000 0.467 32 I N 1.126 121.674 120.570 -0.036 0.000 2.188 32 I HA -0.223 3.946 4.170 -0.002 0.000 0.185 32 I C 1.941 177.630 176.117 -0.714 0.000 1.028 32 I CA 0.872 62.112 61.300 -0.100 0.000 1.347 32 I CB -1.125 36.845 38.000 -0.049 0.000 1.126 32 I HN 0.205 nan 8.210 nan 0.000 0.406 33 L N 1.632 122.343 121.223 -0.855 0.000 2.955 33 L HA -0.138 4.201 4.340 -0.002 0.000 0.260 33 L C 2.240 178.481 176.870 -1.048 0.000 1.146 33 L CA 0.736 54.707 54.840 -1.448 0.000 0.905 33 L CB -1.031 40.703 42.059 -0.543 0.000 1.136 33 L HN 0.359 nan 8.230 nan 0.000 0.438 34 K N -1.040 118.910 120.400 -0.750 0.000 1.964 34 K HA -0.174 4.144 4.320 -0.002 0.000 0.218 34 K C 0.980 177.592 176.600 0.020 0.000 1.043 34 K CA 1.797 57.954 56.287 -0.216 0.000 0.966 34 K CB -0.450 32.024 32.500 -0.043 0.000 0.739 34 K HN 0.118 nan 8.250 nan 0.000 0.443 35 N N -0.008 118.883 118.700 0.318 0.000 2.313 35 N HA 0.112 4.851 4.740 -0.002 0.000 0.207 35 N C 0.769 176.623 175.510 0.573 0.000 1.141 35 N CA -0.202 53.084 53.050 0.394 0.000 0.830 35 N CB -0.037 38.608 38.487 0.263 0.000 1.008 35 N HN 0.348 nan 8.380 nan 0.000 0.481 36 W N 1.844 123.174 121.300 0.050 0.000 2.247 36 W HA -0.324 4.334 4.660 -0.003 0.000 0.330 36 W C 1.812 178.358 176.519 0.044 0.000 1.278 36 W CA 0.798 58.173 57.345 0.050 0.000 1.174 36 W CB -0.177 29.322 29.460 0.065 0.000 1.153 36 W HN 0.188 nan 8.180 nan 0.000 0.464 37 K N 1.615 122.213 120.400 0.330 0.000 2.442 37 K HA -0.198 4.121 4.320 -0.002 0.000 0.199 37 K C 1.121 177.798 176.600 0.128 0.000 1.044 37 K CA 1.802 58.200 56.287 0.186 0.000 0.941 37 K CB -1.654 30.947 32.500 0.168 0.000 0.759 37 K HN 0.512 nan 8.250 nan 0.000 0.472 38 D N 1.109 121.593 120.400 0.139 0.000 2.286 38 D HA -0.265 4.374 4.640 -0.002 0.000 0.195 38 D C 0.085 176.424 176.300 0.065 0.000 1.012 38 D CA 1.338 55.397 54.000 0.098 0.000 0.901 38 D CB -0.061 40.801 40.800 0.104 0.000 0.903 38 D HN 0.489 nan 8.370 nan 0.000 0.451 39 E N -0.073 120.160 120.200 0.055 0.000 2.373 39 E HA 0.227 4.576 4.350 -0.002 0.000 0.251 39 E C -1.244 175.377 176.600 0.035 0.000 0.923 39 E CA -0.370 56.051 56.400 0.036 0.000 0.798 39 E CB 1.411 31.123 29.700 0.020 0.000 1.303 39 E HN -0.103 nan 8.360 nan 0.000 0.412 40 S N 3.918 119.642 115.700 0.040 0.000 3.829 40 S HA 0.002 4.471 4.470 -0.002 0.000 0.250 40 S C 0.252 174.870 174.600 0.030 0.000 1.263 40 S CA 0.126 58.351 58.200 0.041 0.000 0.955 40 S CB -0.216 63.010 63.200 0.045 0.000 1.611 40 S HN 0.611 nan 8.310 nan 0.000 0.483 41 D N 0.862 121.278 120.400 0.025 0.000 2.292 41 D HA -0.009 4.630 4.640 -0.002 0.000 0.322 41 D C 0.180 176.489 176.300 0.014 0.000 1.087 41 D CA -0.160 53.850 54.000 0.017 0.000 0.857 41 D CB -0.115 40.691 40.800 0.010 0.000 1.445 41 D HN 0.334 nan 8.370 nan 0.000 0.528 42 K N 1.480 121.890 120.400 0.018 0.000 2.356 42 K HA 0.206 4.525 4.320 -0.002 0.000 0.243 42 K C 0.714 177.335 176.600 0.035 0.000 1.072 42 K CA -0.504 55.791 56.287 0.013 0.000 1.014 42 K CB 0.725 33.219 32.500 -0.009 0.000 1.523 42 K HN -0.260 nan 8.250 nan 0.000 0.455 43 K N 2.517 122.939 120.400 0.037 0.000 2.044 43 K HA -0.117 4.201 4.320 -0.002 0.000 0.204 43 K C 1.825 178.458 176.600 0.055 0.000 1.049 43 K CA 0.741 57.061 56.287 0.055 0.000 0.945 43 K CB -0.539 31.994 32.500 0.054 0.000 0.724 43 K HN 0.556 nan 8.250 nan 0.000 0.440 44 I N 2.994 123.584 120.570 0.034 0.000 2.195 44 I HA -0.366 3.803 4.170 -0.002 0.000 0.232 44 I C 2.107 178.236 176.117 0.019 0.000 0.986 44 I CA 1.907 63.218 61.300 0.019 0.000 1.283 44 I CB -0.654 37.349 38.000 0.004 0.000 0.990 44 I HN 0.260 nan 8.210 nan 0.000 0.390 45 I N -0.074 120.514 120.570 0.030 0.000 2.530 45 I HA -0.246 3.923 4.170 -0.002 0.000 0.257 45 I C 2.006 178.177 176.117 0.091 0.000 1.179 45 I CA 1.439 62.771 61.300 0.054 0.000 1.440 45 I CB -0.997 37.037 38.000 0.056 0.000 1.087 45 I HN 0.408 nan 8.210 nan 0.000 0.440 46 Q N 1.312 121.176 119.800 0.106 0.000 2.197 46 Q HA -0.163 4.176 4.340 -0.002 0.000 0.207 46 Q C 2.371 178.414 176.000 0.071 0.000 0.984 46 Q CA 1.983 57.868 55.803 0.136 0.000 0.869 46 Q CB -1.045 27.781 28.738 0.146 0.000 0.906 46 Q HN 0.684 nan 8.270 nan 0.000 0.426 47 S N 1.019 116.691 115.700 -0.046 0.000 2.355 47 S HA -0.169 4.300 4.470 -0.002 0.000 0.222 47 S C 1.965 176.421 174.600 -0.240 0.000 1.031 47 S CA 1.313 59.317 58.200 -0.327 0.000 0.993 47 S CB -0.128 62.856 63.200 -0.360 0.000 0.859 47 S HN 0.345 nan 8.310 nan 0.000 0.453 48 Q N 1.186 120.944 119.800 -0.070 0.000 2.230 48 Q HA 0.027 4.366 4.340 -0.002 0.000 0.202 48 Q C 1.978 178.054 176.000 0.126 0.000 0.963 48 Q CA 0.971 56.785 55.803 0.018 0.000 0.866 48 Q CB -0.447 28.310 28.738 0.032 0.000 0.931 48 Q HN 0.787 nan 8.270 nan 0.000 0.452 49 I N -3.497 117.180 120.570 0.179 0.000 2.226 49 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 49 I C 1.669 178.032 176.117 0.410 0.000 1.100 49 I CA 1.000 62.481 61.300 0.301 0.000 1.374 49 I CB -0.566 37.629 38.000 0.325 0.000 1.057 49 I HN -0.088 nan 8.210 nan 0.000 0.413 50 V N 0.787 120.913 119.914 0.353 0.000 3.217 50 V HA -0.121 3.998 4.120 -0.002 0.000 0.264 50 V C 2.597 178.966 176.094 0.457 0.000 1.135 50 V CA 1.608 64.168 62.300 0.434 0.000 1.142 50 V CB -0.196 31.854 31.823 0.378 0.000 0.754 50 V HN 0.447 nan 8.190 nan 0.000 0.484 51 S N 0.101 115.957 115.700 0.261 0.000 2.377 51 S HA -0.101 4.368 4.470 -0.002 0.000 0.223 51 S C 1.802 176.539 174.600 0.227 0.000 1.030 51 S CA 1.371 59.711 58.200 0.232 0.000 0.970 51 S CB -0.256 63.019 63.200 0.125 0.000 0.830 51 S HN 0.732 nan 8.310 nan 0.000 0.473 52 F N 1.381 121.358 119.950 0.044 0.000 2.216 52 F HA -0.076 4.450 4.527 -0.002 0.000 0.300 52 F C 1.685 177.352 175.800 -0.221 0.000 1.085 52 F CA 1.046 58.969 58.000 -0.128 0.000 1.326 52 F CB -0.891 37.955 39.000 -0.257 0.000 1.027 52 F HN 0.166 nan 8.300 nan 0.000 0.497 53 Y N -0.188 119.703 120.300 -0.681 0.000 2.165 53 Y HA -0.212 4.338 4.550 -0.001 0.000 0.286 53 Y C 2.260 177.773 175.900 -0.646 0.000 1.155 53 Y CA 2.153 59.715 58.100 -0.896 0.000 1.164 53 Y CB -1.262 36.945 38.460 -0.421 0.000 0.978 53 Y HN 0.105 nan 8.280 nan 0.000 0.513 54 F N -0.011 119.841 119.950 -0.163 0.000 2.451 54 F HA -0.132 4.393 4.527 -0.003 0.000 0.299 54 F C 1.724 177.482 175.800 -0.071 0.000 1.101 54 F CA 1.311 59.243 58.000 -0.114 0.000 1.436 54 F CB -0.293 38.598 39.000 -0.181 0.000 1.074 54 F HN -0.058 nan 8.300 nan 0.000 0.553 55 K N -0.781 119.628 120.400 0.017 0.000 2.437 55 K HA 0.101 4.420 4.320 -0.002 0.000 0.198 55 K C 0.998 177.523 176.600 -0.125 0.000 1.024 55 K CA 0.074 56.385 56.287 0.039 0.000 1.148 55 K CB 0.330 32.928 32.500 0.163 0.000 0.860 55 K HN 0.189 nan 8.250 nan 0.000 0.515 56 L N -1.377 119.581 121.223 -0.442 0.000 2.638 56 L HA 0.218 4.557 4.340 -0.002 0.000 0.195 56 L C 1.004 177.609 176.870 -0.442 0.000 1.065 56 L CA 0.891 55.359 54.840 -0.620 0.000 0.859 56 L CB 0.132 41.439 42.059 -1.253 0.000 1.269 56 L HN -0.040 nan 8.230 nan 0.000 0.484 57 F N 0.269 120.122 119.950 -0.162 0.000 2.367 57 F HA 0.062 4.587 4.527 -0.002 0.000 0.298 57 F C 2.231 177.989 175.800 -0.069 0.000 1.094 57 F CA 0.809 58.729 58.000 -0.134 0.000 1.409 57 F CB -0.581 38.290 39.000 -0.214 0.000 1.064 57 F HN 0.216 nan 8.300 nan 0.000 0.528 58 E N 0.366 120.609 120.200 0.072 0.000 2.489 58 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 58 E C 1.615 178.267 176.600 0.086 0.000 1.057 58 E CA 0.424 56.887 56.400 0.105 0.000 0.866 58 E CB -0.135 29.667 29.700 0.171 0.000 0.916 58 E HN 0.406 nan 8.360 nan 0.000 0.500 59 N N -0.780 117.951 118.700 0.053 0.000 2.463 59 N HA -0.008 4.731 4.740 -0.002 0.000 0.183 59 N C 1.359 176.904 175.510 0.059 0.000 1.064 59 N CA 0.460 53.536 53.050 0.044 0.000 0.879 59 N CB -0.061 38.435 38.487 0.015 0.000 1.148 59 N HN 0.154 nan 8.380 nan 0.000 0.451 60 L N 0.038 121.314 121.223 0.088 0.000 2.221 60 L HA 0.199 4.538 4.340 -0.002 0.000 0.202 60 L C 0.924 177.845 176.870 0.085 0.000 1.074 60 L CA 0.147 55.045 54.840 0.098 0.000 0.795 60 L CB -0.354 41.791 42.059 0.145 0.000 0.960 60 L HN 0.211 nan 8.230 nan 0.000 0.458 61 K N 1.924 122.376 120.400 0.087 0.000 3.213 61 K HA -0.243 4.076 4.320 -0.002 0.000 0.266 61 K C -0.115 176.511 176.600 0.043 0.000 0.911 61 K CA 0.222 56.547 56.287 0.062 0.000 0.684 61 K CB -1.117 31.415 32.500 0.053 0.000 1.402 61 K HN 0.192 nan 8.250 nan 0.000 0.465 62 D N 1.526 121.952 120.400 0.044 0.000 2.346 62 D HA 0.011 4.650 4.640 -0.002 0.000 0.267 62 D C -0.333 175.964 176.300 -0.004 0.000 1.320 62 D CA -0.060 53.950 54.000 0.017 0.000 0.951 62 D CB 0.000 40.809 40.800 0.015 0.000 1.079 62 D HN 0.245 nan 8.370 nan 0.000 0.509 63 N N 3.536 122.234 118.700 -0.004 0.000 2.102 63 N HA -0.203 4.536 4.740 -0.002 0.000 0.279 63 N C 0.814 176.310 175.510 -0.023 0.000 1.369 63 N CA 0.629 53.673 53.050 -0.009 0.000 1.045 63 N CB 0.006 38.489 38.487 -0.006 0.000 1.470 63 N HN 0.401 nan 8.380 nan 0.000 0.481 64 Q N -0.680 119.108 119.800 -0.021 0.000 2.177 64 Q HA -0.285 4.054 4.340 -0.002 0.000 0.174 64 Q C 0.749 176.716 176.000 -0.055 0.000 0.609 64 Q CA 1.753 57.539 55.803 -0.028 0.000 1.453 64 Q CB -1.241 27.485 28.738 -0.021 0.000 1.591 64 Q HN 0.474 nan 8.270 nan 0.000 0.818 65 V N -0.502 119.363 119.914 -0.083 0.000 2.278 65 V HA -0.068 4.051 4.120 -0.002 0.000 0.238 65 V C 1.871 177.866 176.094 -0.165 0.000 1.039 65 V CA 2.011 64.209 62.300 -0.169 0.000 1.017 65 V CB -0.337 31.355 31.823 -0.219 0.000 0.657 65 V HN 0.397 nan 8.190 nan 0.000 0.462 66 I N -0.076 120.425 120.570 -0.115 0.000 3.645 66 I HA -0.036 4.133 4.170 -0.002 0.000 0.300 66 I C 2.385 178.496 176.117 -0.010 0.000 1.260 66 I CA 0.424 61.694 61.300 -0.049 0.000 1.365 66 I CB -0.178 37.836 38.000 0.024 0.000 1.077 66 I HN 0.376 nan 8.210 nan 0.000 0.439 67 Q N 2.426 122.219 119.800 -0.011 0.000 1.967 67 Q HA -0.266 4.073 4.340 -0.002 0.000 0.210 67 Q C 2.120 178.108 176.000 -0.019 0.000 1.005 67 Q CA 2.169 57.972 55.803 -0.001 0.000 0.862 67 Q CB -0.393 28.345 28.738 0.001 0.000 0.939 67 Q HN 0.263 nan 8.270 nan 0.000 0.417 68 R N 0.229 120.715 120.500 -0.024 0.000 2.165 68 R HA -0.220 4.119 4.340 -0.002 0.000 0.254 68 R C 2.534 178.802 176.300 -0.054 0.000 1.153 68 R CA 1.804 57.887 56.100 -0.029 0.000 0.971 68 R CB -0.616 29.671 30.300 -0.023 0.000 0.878 68 R HN 0.412 nan 8.270 nan 0.000 0.449 69 S N 1.577 117.234 115.700 -0.072 0.000 2.398 69 S HA -0.281 4.188 4.470 -0.002 0.000 0.220 69 S C 2.020 176.519 174.600 -0.169 0.000 1.038 69 S CA 1.957 60.084 58.200 -0.122 0.000 1.080 69 S CB -0.535 62.580 63.200 -0.142 0.000 1.039 69 S HN 0.499 nan 8.310 nan 0.000 0.419 70 M N 1.894 121.392 119.600 -0.170 0.000 2.144 70 M HA -0.193 4.286 4.480 -0.002 0.000 0.260 70 M C 1.758 177.948 176.300 -0.183 0.000 1.067 70 M CA 2.502 57.629 55.300 -0.288 0.000 1.095 70 M CB -0.937 31.581 32.600 -0.136 0.000 1.365 70 M HN 0.241 nan 8.290 nan 0.000 0.406 71 D N 1.173 121.513 120.400 -0.101 0.000 2.081 71 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 71 D C 1.763 177.999 176.300 -0.107 0.000 0.986 71 D CA 1.940 55.900 54.000 -0.067 0.000 0.837 71 D CB -0.155 40.629 40.800 -0.028 0.000 0.985 71 D HN 0.371 nan 8.370 nan 0.000 0.448 72 I N 0.570 121.080 120.570 -0.100 0.000 2.151 72 I HA -0.223 3.946 4.170 -0.002 0.000 0.243 72 I C 2.471 178.485 176.117 -0.172 0.000 1.080 72 I CA 1.049 62.287 61.300 -0.103 0.000 1.339 72 I CB -0.629 37.343 38.000 -0.045 0.000 1.039 72 I HN 0.232 nan 8.210 nan 0.000 0.409 73 I N -0.402 120.033 120.570 -0.224 0.000 2.315 73 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 73 I C 2.410 178.345 176.117 -0.304 0.000 1.117 73 I CA 1.168 62.296 61.300 -0.286 0.000 1.404 73 I CB -0.482 37.297 38.000 -0.368 0.000 1.071 73 I HN 0.149 nan 8.210 nan 0.000 0.419 74 K N 0.358 120.574 120.400 -0.307 0.000 2.057 74 K HA -0.252 4.067 4.320 -0.002 0.000 0.207 74 K C 2.210 178.599 176.600 -0.353 0.000 1.049 74 K CA 1.539 57.606 56.287 -0.366 0.000 0.931 74 K CB -0.106 32.217 32.500 -0.296 0.000 0.714 74 K HN 0.309 nan 8.250 nan 0.000 0.440 75 Q N 0.975 120.577 119.800 -0.330 0.000 2.020 75 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 75 Q C 1.847 177.421 176.000 -0.710 0.000 0.982 75 Q CA 1.792 57.271 55.803 -0.539 0.000 0.838 75 Q CB -0.067 28.471 28.738 -0.334 0.000 0.899 75 Q HN 0.153 nan 8.270 nan 0.000 0.423 76 D N -0.174 119.965 120.400 -0.434 0.000 2.203 76 D HA -0.204 4.435 4.640 -0.002 0.000 0.199 76 D C 1.788 177.907 176.300 -0.301 0.000 0.997 76 D CA 1.270 55.061 54.000 -0.349 0.000 0.863 76 D CB -0.049 40.601 40.800 -0.251 0.000 0.928 76 D HN 0.387 nan 8.370 nan 0.000 0.458 77 M N -0.473 118.985 119.600 -0.236 0.000 2.202 77 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 77 M C 1.994 178.262 176.300 -0.052 0.000 1.063 77 M CA 0.937 56.225 55.300 -0.020 0.000 1.097 77 M CB -0.376 32.341 32.600 0.194 0.000 1.382 77 M HN 0.054 nan 8.290 nan 0.000 0.413 78 F N 0.458 120.337 119.950 -0.118 0.000 2.102 78 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 78 F C 2.288 177.760 175.800 -0.547 0.000 1.105 78 F CA 0.849 58.495 58.000 -0.591 0.000 1.239 78 F CB -1.645 37.126 39.000 -0.381 0.000 0.991 78 F HN 0.067 nan 8.300 nan 0.000 0.474 79 Q N 0.461 120.158 119.800 -0.171 0.000 2.389 79 Q HA -0.191 4.148 4.340 -0.002 0.000 0.213 79 Q C 1.708 177.653 176.000 -0.093 0.000 0.989 79 Q CA 1.521 57.255 55.803 -0.115 0.000 0.891 79 Q CB -0.381 28.275 28.738 -0.136 0.000 0.923 79 Q HN 0.371 nan 8.270 nan 0.000 0.455 80 K N -0.575 119.769 120.400 -0.094 0.000 2.054 80 K HA 0.027 4.346 4.320 -0.002 0.000 0.207 80 K C 1.564 178.211 176.600 0.078 0.000 1.031 80 K CA 1.050 57.351 56.287 0.023 0.000 0.952 80 K CB -0.262 32.302 32.500 0.108 0.000 0.775 80 K HN 0.276 nan 8.250 nan 0.000 0.447 81 F N -0.729 119.285 119.950 0.106 0.000 2.084 81 F HA 0.120 4.646 4.527 -0.002 0.000 0.296 81 F C 0.767 176.620 175.800 0.089 0.000 1.111 81 F CA 0.618 58.677 58.000 0.098 0.000 1.224 81 F CB -0.292 38.771 39.000 0.105 0.000 0.991 81 F HN -0.147 nan 8.300 nan 0.000 0.471 82 L N 0.991 122.052 121.223 -0.270 0.000 2.725 82 L HA 0.285 4.624 4.340 -0.002 0.000 0.270 82 L C 0.516 177.317 176.870 -0.116 0.000 1.422 82 L CA 0.089 54.861 54.840 -0.113 0.000 0.770 82 L CB -0.012 42.077 42.059 0.048 0.000 1.081 82 L HN 0.215 nan 8.230 nan 0.000 0.527 83 N N -0.539 118.120 118.700 -0.069 0.000 2.626 83 N HA -0.093 4.645 4.740 -0.002 0.000 0.193 83 N C 1.846 177.353 175.510 -0.004 0.000 1.213 83 N CA 0.692 53.735 53.050 -0.012 0.000 0.914 83 N CB 0.384 38.872 38.487 0.002 0.000 0.994 83 N HN 0.649 nan 8.380 nan 0.000 0.447 84 G N -0.553 108.244 108.800 -0.006 0.000 2.513 84 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.219 84 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.219 84 G C 0.414 175.314 174.900 0.001 0.000 1.160 84 G CA 0.741 45.843 45.100 0.004 0.000 0.767 84 G HN 0.312 nan 8.290 nan 0.000 0.571 85 S N -2.538 113.158 115.700 -0.008 0.000 2.661 85 S HA 0.489 4.958 4.470 -0.002 0.000 0.285 85 S C 0.860 175.442 174.600 -0.030 0.000 1.138 85 S CA 0.104 58.297 58.200 -0.012 0.000 0.855 85 S CB 1.744 64.940 63.200 -0.008 0.000 1.136 85 S HN 0.167 nan 8.310 nan 0.000 0.484 86 S N 0.542 116.224 115.700 -0.030 0.000 2.414 86 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 86 S C 1.476 176.030 174.600 -0.077 0.000 1.022 86 S CA 1.567 59.738 58.200 -0.047 0.000 0.958 86 S CB -0.459 62.725 63.200 -0.026 0.000 0.797 86 S HN 0.710 nan 8.310 nan 0.000 0.493 87 E N 1.411 121.579 120.200 -0.054 0.000 2.021 87 E HA -0.259 4.090 4.350 -0.002 0.000 0.200 87 E C 1.978 178.537 176.600 -0.068 0.000 1.015 87 E CA 1.470 57.840 56.400 -0.050 0.000 0.824 87 E CB -0.527 29.157 29.700 -0.027 0.000 0.762 87 E HN 0.326 nan 8.360 nan 0.000 0.454 88 K N 1.286 121.649 120.400 -0.061 0.000 2.318 88 K HA -0.221 4.098 4.320 -0.002 0.000 0.204 88 K C 1.961 178.495 176.600 -0.111 0.000 1.044 88 K CA 1.133 57.392 56.287 -0.046 0.000 0.932 88 K CB -0.531 31.970 32.500 0.000 0.000 0.734 88 K HN 0.271 nan 8.250 nan 0.000 0.473 89 L N 0.840 121.920 121.223 -0.238 0.000 2.012 89 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 89 L C 2.060 178.871 176.870 -0.099 0.000 1.073 89 L CA 2.081 56.714 54.840 -0.345 0.000 0.748 89 L CB -0.909 40.835 42.059 -0.526 0.000 0.891 89 L HN 0.265 nan 8.230 nan 0.000 0.431 90 E N 0.427 120.585 120.200 -0.070 0.000 2.049 90 E HA -0.264 4.085 4.350 -0.002 0.000 0.198 90 E C 1.757 178.343 176.600 -0.023 0.000 1.007 90 E CA 1.924 58.308 56.400 -0.027 0.000 0.809 90 E CB -0.516 29.164 29.700 -0.033 0.000 0.749 90 E HN 0.656 nan 8.360 nan 0.000 0.450 91 D N -1.193 119.193 120.400 -0.023 0.000 2.357 91 D HA -0.164 4.475 4.640 -0.002 0.000 0.216 91 D C 1.286 177.572 176.300 -0.023 0.000 0.973 91 D CA 0.866 54.852 54.000 -0.022 0.000 0.912 91 D CB -0.189 40.611 40.800 -0.000 0.000 0.900 91 D HN 0.298 nan 8.370 nan 0.000 0.501 92 F N 0.736 120.642 119.950 -0.075 0.000 2.383 92 F HA 0.187 4.713 4.527 -0.001 0.000 0.287 92 F C 1.719 177.491 175.800 -0.047 0.000 1.069 92 F CA 0.395 58.341 58.000 -0.091 0.000 1.402 92 F CB 0.155 39.054 39.000 -0.167 0.000 1.116 92 F HN -0.316 nan 8.300 nan 0.000 0.549 93 K N 1.149 121.321 120.400 -0.381 0.000 2.127 93 K HA -0.270 4.049 4.320 -0.002 0.000 0.208 93 K C 2.237 178.544 176.600 -0.488 0.000 1.047 93 K CA 1.928 57.984 56.287 -0.384 0.000 0.927 93 K CB -0.352 32.120 32.500 -0.046 0.000 0.716 93 K HN 0.345 nan 8.250 nan 0.000 0.450 94 K N 1.595 121.778 120.400 -0.361 0.000 2.026 94 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 94 K C 1.573 177.972 176.600 -0.335 0.000 1.048 94 K CA 1.136 57.266 56.287 -0.261 0.000 0.929 94 K CB -0.165 32.236 32.500 -0.165 0.000 0.713 94 K HN 0.119 nan 8.250 nan 0.000 0.439 95 L N 2.177 123.112 121.223 -0.480 0.000 2.885 95 L HA -0.031 4.308 4.340 -0.002 0.000 0.258 95 L C 2.035 178.606 176.870 -0.499 0.000 1.146 95 L CA -0.131 54.456 54.840 -0.422 0.000 0.922 95 L CB -0.456 41.439 42.059 -0.273 0.000 1.138 95 L HN 0.330 nan 8.230 nan 0.000 0.431 96 I N 0.092 120.366 120.570 -0.494 0.000 2.264 96 I HA -0.384 3.785 4.170 -0.002 0.000 0.248 96 I C 2.012 178.102 176.117 -0.045 0.000 1.111 96 I CA 1.917 63.065 61.300 -0.253 0.000 1.382 96 I CB 0.300 38.195 38.000 -0.176 0.000 1.060 96 I HN 0.639 nan 8.210 nan 0.000 0.418 97 Q N -1.313 118.455 119.800 -0.052 0.000 7.863 97 Q HA -0.175 4.164 4.340 -0.002 0.000 0.365 97 Q C -0.052 175.938 176.000 -0.015 0.000 0.969 97 Q CA 1.156 56.954 55.803 -0.008 0.000 0.544 97 Q CB -1.207 27.552 28.738 0.035 0.000 0.177 97 Q HN 0.356 nan 8.270 nan 0.000 0.902 98 I N 4.171 124.731 120.570 -0.017 0.000 2.287 98 I HA 0.434 4.603 4.170 -0.002 0.000 0.290 98 I C -2.253 173.849 176.117 -0.025 0.000 1.069 98 I CA -2.168 59.123 61.300 -0.015 0.000 1.237 98 I CB 1.438 39.436 38.000 -0.003 0.000 1.418 98 I HN 0.113 nan 8.210 nan 0.000 0.481 99 P HA 0.135 nan 4.420 nan 0.000 0.219 99 P C -0.038 177.250 177.300 -0.020 0.000 1.847 99 P CA -0.273 62.811 63.100 -0.027 0.000 1.059 99 P CB 0.376 32.059 31.700 -0.029 0.000 1.900 100 V N 1.003 120.906 119.914 -0.018 0.000 2.852 100 V HA -0.102 4.017 4.120 -0.002 0.000 0.313 100 V C -0.063 176.023 176.094 -0.013 0.000 1.466 100 V CA 0.418 62.710 62.300 -0.014 0.000 1.531 100 V CB -2.618 29.198 31.823 -0.012 0.000 1.184 100 V HN 0.502 nan 8.190 nan 0.000 0.429 101 D N 0.780 121.172 120.400 -0.013 0.000 10.939 101 D HA -0.199 4.439 4.640 -0.002 0.000 0.352 101 D C 0.735 177.027 176.300 -0.013 0.000 3.119 101 D CA 1.132 55.125 54.000 -0.012 0.000 2.660 101 D CB -0.307 40.487 40.800 -0.010 0.000 1.167 101 D HN 0.562 nan 8.370 nan 0.000 0.934 102 D N -0.692 119.701 120.400 -0.012 0.000 3.006 102 D HA -0.248 4.391 4.640 -0.002 0.000 0.208 102 D C 0.501 176.792 176.300 -0.016 0.000 1.116 102 D CA 1.255 55.248 54.000 -0.013 0.000 0.998 102 D CB -0.455 40.339 40.800 -0.011 0.000 1.124 102 D HN 0.327 nan 8.370 nan 0.000 0.413 103 L N 0.563 121.775 121.223 -0.018 0.000 3.386 103 L HA 0.169 4.508 4.340 -0.002 0.000 0.307 103 L C 0.170 177.025 176.870 -0.024 0.000 1.235 103 L CA 0.278 55.104 54.840 -0.023 0.000 1.056 103 L CB 0.571 42.614 42.059 -0.026 0.000 1.453 103 L HN 0.118 nan 8.230 nan 0.000 0.615 104 Q N 0.020 119.808 119.800 -0.020 0.000 2.563 104 Q HA 0.220 4.559 4.340 -0.002 0.000 0.367 104 Q C 0.095 176.085 176.000 -0.017 0.000 0.845 104 Q CA -0.205 55.586 55.803 -0.020 0.000 1.077 104 Q CB -0.313 28.414 28.738 -0.019 0.000 1.409 104 Q HN 0.406 nan 8.270 nan 0.000 0.396 105 I N 2.998 123.558 120.570 -0.017 0.000 3.205 105 I HA -0.140 4.029 4.170 -0.002 0.000 0.283 105 I C 1.606 177.714 176.117 -0.014 0.000 1.157 105 I CA 0.264 61.556 61.300 -0.015 0.000 1.675 105 I CB 0.085 38.076 38.000 -0.015 0.000 1.241 105 I HN 0.287 nan 8.210 nan 0.000 0.669 106 Q N 1.040 120.832 119.800 -0.014 0.000 2.675 106 Q HA -0.280 4.059 4.340 -0.002 0.000 0.218 106 Q C 1.519 177.512 176.000 -0.012 0.000 0.955 106 Q CA 0.824 56.619 55.803 -0.014 0.000 0.958 106 Q CB -0.817 27.913 28.738 -0.013 0.000 0.992 106 Q HN 0.629 nan 8.270 nan 0.000 0.602 107 R N 1.677 122.170 120.500 -0.011 0.000 2.122 107 R HA -0.149 4.190 4.340 -0.002 0.000 0.236 107 R C 1.632 177.926 176.300 -0.010 0.000 1.129 107 R CA 1.683 57.777 56.100 -0.010 0.000 0.925 107 R CB -0.220 30.074 30.300 -0.009 0.000 0.850 107 R HN 0.178 nan 8.270 nan 0.000 0.431 108 K N 0.502 120.896 120.400 -0.010 0.000 2.442 108 K HA -0.083 4.236 4.320 -0.002 0.000 0.199 108 K C 1.809 178.403 176.600 -0.010 0.000 1.044 108 K CA 0.837 57.118 56.287 -0.010 0.000 0.941 108 K CB -0.302 32.191 32.500 -0.011 0.000 0.759 108 K HN 0.345 nan 8.250 nan 0.000 0.472 109 A N 1.392 124.206 122.820 -0.011 0.000 2.009 109 A HA -0.227 4.092 4.320 -0.002 0.000 0.222 109 A C 2.010 179.588 177.584 -0.010 0.000 1.175 109 A CA 1.548 53.578 52.037 -0.011 0.000 0.651 109 A CB -0.486 18.507 19.000 -0.011 0.000 0.815 109 A HN 0.311 nan 8.150 nan 0.000 0.459 110 I N 0.333 120.898 120.570 -0.009 0.000 2.567 110 I HA -0.175 3.994 4.170 -0.002 0.000 0.257 110 I C 1.883 177.996 176.117 -0.007 0.000 1.184 110 I CA 1.475 62.771 61.300 -0.007 0.000 1.451 110 I CB -0.523 37.473 38.000 -0.007 0.000 1.089 110 I HN 0.445 nan 8.210 nan 0.000 0.441 111 N N 0.436 119.132 118.700 -0.007 0.000 2.251 111 N HA -0.187 4.552 4.740 -0.002 0.000 0.181 111 N C 1.760 177.267 175.510 -0.005 0.000 1.019 111 N CA 0.720 53.766 53.050 -0.006 0.000 0.862 111 N CB -0.199 38.285 38.487 -0.006 0.000 0.992 111 N HN 0.349 nan 8.380 nan 0.000 0.429 112 E N 1.738 121.935 120.200 -0.006 0.000 2.444 112 E HA -0.209 4.140 4.350 -0.002 0.000 0.205 112 E C 1.915 178.513 176.600 -0.004 0.000 1.054 112 E CA 0.229 56.626 56.400 -0.005 0.000 0.873 112 E CB -0.456 29.240 29.700 -0.006 0.000 0.793 112 E HN 0.449 nan 8.360 nan 0.000 0.549 113 L N 0.840 122.060 121.223 -0.005 0.000 2.089 113 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 113 L C 2.613 179.482 176.870 -0.003 0.000 1.079 113 L CA 1.526 56.364 54.840 -0.004 0.000 0.758 113 L CB -0.404 41.653 42.059 -0.005 0.000 0.891 113 L HN 0.296 nan 8.230 nan 0.000 0.433 114 I N -0.588 119.981 120.570 -0.002 0.000 2.290 114 I HA -0.372 3.796 4.170 -0.002 0.000 0.253 114 I C 2.229 178.346 176.117 -0.000 0.000 1.112 114 I CA 1.499 62.798 61.300 -0.001 0.000 1.377 114 I CB -0.284 37.715 38.000 -0.001 0.000 1.060 114 I HN 0.261 nan 8.210 nan 0.000 0.428 115 K N 1.056 121.456 120.400 -0.000 0.000 2.442 115 K HA -0.099 4.220 4.320 -0.002 0.000 0.199 115 K C 1.882 178.482 176.600 0.001 0.000 1.044 115 K CA 0.875 57.163 56.287 0.001 0.000 0.941 115 K CB -0.805 31.696 32.500 0.001 0.000 0.759 115 K HN 0.392 nan 8.250 nan 0.000 0.472 116 V N 0.770 120.684 119.914 -0.000 0.000 2.277 116 V HA -0.355 3.764 4.120 -0.002 0.000 0.253 116 V C 2.200 178.294 176.094 0.000 0.000 1.067 116 V CA 2.269 64.569 62.300 -0.001 0.000 1.047 116 V CB -0.215 31.607 31.823 -0.001 0.000 0.649 116 V HN 0.355 nan 8.190 nan 0.000 0.447 117 M N -2.518 117.083 119.600 0.001 0.000 2.562 117 M HA 0.170 4.649 4.480 -0.002 0.000 0.194 117 M C 1.698 178.000 176.300 0.003 0.000 1.354 117 M CA 1.477 56.778 55.300 0.002 0.000 1.305 117 M CB -0.320 32.281 32.600 0.001 0.000 0.985 117 M HN 0.351 nan 8.290 nan 0.000 0.488 118 N N -0.536 118.166 118.700 0.003 0.000 2.927 118 N HA -0.239 4.500 4.740 -0.002 0.000 0.220 118 N C -0.496 175.017 175.510 0.005 0.000 0.845 118 N CA 1.438 54.491 53.050 0.005 0.000 1.089 118 N CB -0.013 38.478 38.487 0.006 0.000 0.994 118 N HN 0.546 nan 8.380 nan 0.000 0.616 119 D N 0.000 120.403 120.400 0.004 0.000 6.856 119 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 119 D CA 0.000 54.003 54.000 0.005 0.000 0.868 119 D CB 0.000 40.803 40.800 0.006 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683