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 2wyf_1_E DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.695 177.584 0.186 0.000 1.274 1 A CA 0.000 52.111 52.037 0.124 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 W N 2.018 123.332 121.300 0.024 0.000 2.702 2 W HA 0.738 5.396 4.660 -0.003 0.000 0.331 2 W C -0.471 176.062 176.519 0.023 0.000 1.049 2 W CA -0.379 56.981 57.345 0.024 0.000 1.230 2 W CB 1.506 30.982 29.460 0.027 0.000 1.408 2 W HN 0.835 nan 8.180 nan 0.000 0.492 3 K N 4.709 124.626 120.400 -0.806 0.000 2.427 3 K HA 0.792 5.110 4.320 -0.002 0.000 0.252 3 K C -0.439 175.272 176.600 -1.482 0.000 0.931 3 K CA -0.519 55.246 56.287 -0.871 0.000 0.793 3 K CB 1.661 33.930 32.500 -0.384 0.000 1.211 3 K HN 0.783 nan 8.250 nan 0.000 0.426 4 G N 2.133 110.163 108.800 -1.284 0.000 2.428 4 G HA2 0.249 4.208 3.960 -0.002 0.000 0.305 4 G HA3 0.249 4.208 3.960 -0.002 0.000 0.305 4 G C -1.684 173.140 174.900 -0.126 0.000 1.260 4 G CA -0.647 44.025 45.100 -0.714 0.000 0.853 4 G HN 0.529 nan 8.290 nan 0.000 0.480 5 E N -1.442 118.812 120.200 0.091 0.000 2.256 5 E HA 0.574 4.923 4.350 -0.002 0.000 0.267 5 E C -1.371 175.361 176.600 0.219 0.000 0.892 5 E CA -0.837 55.653 56.400 0.149 0.000 0.775 5 E CB 3.167 32.907 29.700 0.067 0.000 1.207 5 E HN 0.512 nan 8.360 nan 0.000 0.420 6 V N 4.957 124.988 119.914 0.196 0.000 2.443 6 V HA 0.398 4.517 4.120 -0.002 0.000 0.293 6 V C -1.020 175.106 176.094 0.054 0.000 1.021 6 V CA -0.585 61.812 62.300 0.161 0.000 0.848 6 V CB 0.764 32.720 31.823 0.221 0.000 0.998 6 V HN 0.567 nan 8.190 nan 0.000 0.424 7 L N 6.143 127.375 121.223 0.015 0.000 2.426 7 L HA 0.406 4.745 4.340 -0.002 0.000 0.271 7 L C 1.751 178.542 176.870 -0.133 0.000 1.169 7 L CA 0.338 55.134 54.840 -0.074 0.000 0.836 7 L CB 1.052 43.088 42.059 -0.039 0.000 1.112 7 L HN 0.784 nan 8.230 nan 0.000 0.465 8 A N 2.505 125.106 122.820 -0.364 0.000 2.066 8 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 8 A C 1.668 179.105 177.584 -0.244 0.000 1.157 8 A CA 1.362 52.947 52.037 -0.753 0.000 0.670 8 A CB -0.588 17.646 19.000 -1.278 0.000 0.804 8 A HN 0.934 nan 8.150 nan 0.000 0.453 9 N N -0.396 118.264 118.700 -0.066 0.000 2.398 9 N HA -0.020 4.719 4.740 -0.002 0.000 0.188 9 N C -0.093 175.520 175.510 0.172 0.000 1.122 9 N CA 0.238 53.346 53.050 0.097 0.000 0.866 9 N CB -0.465 38.034 38.487 0.021 0.000 0.970 9 N HN 0.235 nan 8.380 nan 0.000 0.462 10 N N 1.288 120.068 118.700 0.132 0.000 2.485 10 N HA 0.109 4.847 4.740 -0.002 0.000 0.243 10 N C 0.214 175.668 175.510 -0.094 0.000 0.987 10 N CA -0.168 52.896 53.050 0.023 0.000 0.940 10 N CB 0.906 39.406 38.487 0.022 0.000 1.122 10 N HN 0.136 nan 8.380 nan 0.000 0.509 11 E N 1.971 121.954 120.200 -0.362 0.000 2.150 11 E HA -0.139 4.209 4.350 -0.002 0.000 0.193 11 E C 1.231 177.660 176.600 -0.285 0.000 0.985 11 E CA 1.106 57.108 56.400 -0.662 0.000 0.814 11 E CB 0.080 29.380 29.700 -0.667 0.000 0.752 11 E HN 0.695 nan 8.360 nan 0.000 0.466 12 A N 1.344 124.070 122.820 -0.157 0.000 2.015 12 A HA 0.111 4.429 4.320 -0.002 0.000 0.219 12 A C 1.355 178.911 177.584 -0.046 0.000 1.163 12 A CA 1.245 53.231 52.037 -0.085 0.000 0.646 12 A CB -0.677 18.290 19.000 -0.056 0.000 0.806 12 A HN 0.345 nan 8.150 nan 0.000 0.448 13 G N -1.536 107.252 108.800 -0.020 0.000 2.725 13 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.220 13 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.220 13 G C -0.426 174.488 174.900 0.024 0.000 1.357 13 G CA 0.072 45.187 45.100 0.025 0.000 0.866 13 G HN 0.990 nan 8.290 nan 0.000 0.548 14 Q N -0.436 119.383 119.800 0.031 0.000 2.372 14 Q HA 0.584 4.923 4.340 -0.002 0.000 0.259 14 Q C 0.027 175.986 176.000 -0.067 0.000 0.993 14 Q CA -0.596 55.225 55.803 0.030 0.000 0.854 14 Q CB 1.426 30.234 28.738 0.117 0.000 1.231 14 Q HN 1.021 nan 8.270 nan 0.000 0.462 15 V N 4.666 124.543 119.914 -0.061 0.000 2.439 15 V HA 0.270 4.388 4.120 -0.002 0.000 0.271 15 V C 0.852 176.820 176.094 -0.210 0.000 1.040 15 V CA 0.066 62.294 62.300 -0.120 0.000 1.002 15 V CB 0.164 31.948 31.823 -0.064 0.000 1.000 15 V HN 0.959 nan 8.190 nan 0.000 0.477 16 T N 1.458 115.744 114.554 -0.446 0.000 2.810 16 T HA 0.228 4.577 4.350 -0.002 0.000 0.277 16 T C 1.157 175.626 174.700 -0.384 0.000 0.973 16 T CA 0.049 61.669 62.100 -0.799 0.000 0.949 16 T CB 1.355 69.298 68.868 -1.542 0.000 1.075 16 T HN 0.755 nan 8.240 nan 0.000 0.537 17 S N -0.368 115.143 115.700 -0.315 0.000 2.593 17 S HA 0.211 4.680 4.470 -0.002 0.000 0.217 17 S C 0.616 175.199 174.600 -0.028 0.000 0.966 17 S CA -0.607 57.572 58.200 -0.035 0.000 0.914 17 S CB -0.439 62.862 63.200 0.169 0.000 0.776 17 S HN 0.608 nan 8.310 nan 0.000 0.523 18 I N 3.430 123.940 120.570 -0.101 0.000 2.325 18 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 18 I C -0.329 175.787 176.117 -0.002 0.000 1.019 18 I CA -0.968 60.324 61.300 -0.013 0.000 1.302 18 I CB 0.630 38.638 38.000 0.013 0.000 1.401 18 I HN 0.180 nan 8.210 nan 0.000 0.485 19 I N 7.472 128.055 120.570 0.021 0.000 2.291 19 I HA 0.106 4.275 4.170 -0.002 0.000 0.292 19 I C 0.010 176.161 176.117 0.057 0.000 1.064 19 I CA -0.854 60.466 61.300 0.033 0.000 1.269 19 I CB -0.301 37.705 38.000 0.010 0.000 1.418 19 I HN 0.408 nan 8.210 nan 0.000 0.485 20 Y N 7.671 127.976 120.300 0.009 0.000 2.569 20 Y HA 0.153 4.703 4.550 -0.000 0.000 0.332 20 Y C 0.200 176.109 175.900 0.015 0.000 1.120 20 Y CA 0.565 58.683 58.100 0.030 0.000 1.416 20 Y CB 0.275 38.777 38.460 0.070 0.000 1.210 20 Y HN 0.519 nan 8.280 nan 0.000 0.528 21 N N 7.331 125.698 118.700 -0.556 0.000 2.292 21 N HA 0.363 5.102 4.740 -0.002 0.000 0.303 21 N C -2.940 172.259 175.510 -0.519 0.000 1.140 21 N CA -2.056 50.779 53.050 -0.358 0.000 0.788 21 N CB 1.692 40.045 38.487 -0.223 0.000 1.361 21 N HN 0.353 nan 8.380 nan 0.000 0.489 22 P HA 0.083 nan 4.420 nan 0.000 0.262 22 P C 0.838 178.019 177.300 -0.199 0.000 1.182 22 P CA 0.874 63.881 63.100 -0.154 0.000 0.761 22 P CB 0.337 31.998 31.700 -0.065 0.000 0.795 23 G N 2.342 111.042 108.800 -0.167 0.000 2.284 23 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.230 23 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.230 23 G C -0.073 174.727 174.900 -0.166 0.000 1.021 23 G CA -0.339 44.678 45.100 -0.139 0.000 0.619 23 G HN 0.509 nan 8.290 nan 0.000 0.510 24 D N 0.991 121.183 120.400 -0.346 0.000 2.488 24 D HA 0.393 5.032 4.640 -0.002 0.000 0.238 24 D C 0.572 176.884 176.300 0.020 0.000 1.138 24 D CA 0.363 54.205 54.000 -0.263 0.000 0.873 24 D CB 1.612 42.103 40.800 -0.514 0.000 1.183 24 D HN 0.264 nan 8.370 nan 0.000 0.458 25 V N 4.074 124.012 119.914 0.040 0.000 2.370 25 V HA 0.393 4.512 4.120 -0.002 0.000 0.279 25 V C 0.534 176.710 176.094 0.137 0.000 1.029 25 V CA -0.705 61.647 62.300 0.087 0.000 0.870 25 V CB 0.870 32.694 31.823 0.001 0.000 0.984 25 V HN 0.364 nan 8.190 nan 0.000 0.451 26 I N 1.566 122.284 120.570 0.246 0.000 2.740 26 I HA 0.802 4.970 4.170 -0.002 0.000 0.303 26 I C -0.306 175.898 176.117 0.145 0.000 1.044 26 I CA -0.333 61.095 61.300 0.214 0.000 1.064 26 I CB 2.664 40.851 38.000 0.312 0.000 1.249 26 I HN 0.402 nan 8.210 nan 0.000 0.433 27 T N 5.890 120.489 114.554 0.075 0.000 2.807 27 T HA 0.646 4.994 4.350 -0.002 0.000 0.279 27 T C -0.337 174.397 174.700 0.057 0.000 0.993 27 T CA -0.302 61.824 62.100 0.043 0.000 0.970 27 T CB 1.136 70.004 68.868 0.001 0.000 0.950 27 T HN 0.397 nan 8.240 nan 0.000 0.441 28 I N 2.958 123.548 120.570 0.033 0.000 2.465 28 I HA 0.557 4.726 4.170 -0.002 0.000 0.291 28 I C -0.778 175.349 176.117 0.018 0.000 1.014 28 I CA -1.125 60.186 61.300 0.018 0.000 1.093 28 I CB 2.113 40.086 38.000 -0.046 0.000 1.267 28 I HN 0.236 nan 8.210 nan 0.000 0.431 29 V N 4.906 124.838 119.914 0.030 0.000 2.487 29 V HA 0.733 4.852 4.120 -0.002 0.000 0.298 29 V C -0.066 176.024 176.094 -0.007 0.000 1.028 29 V CA -0.504 61.801 62.300 0.008 0.000 0.860 29 V CB 1.631 33.469 31.823 0.024 0.000 0.991 29 V HN 0.834 nan 8.190 nan 0.000 0.427 30 A N 3.782 126.565 122.820 -0.061 0.000 2.355 30 A HA 1.025 5.344 4.320 -0.002 0.000 0.317 30 A C -0.201 177.295 177.584 -0.147 0.000 1.094 30 A CA -0.076 51.904 52.037 -0.096 0.000 0.764 30 A CB 1.710 20.595 19.000 -0.193 0.000 1.230 30 A HN 1.450 nan 8.150 nan 0.000 0.448 31 A N 0.816 123.576 122.820 -0.100 0.000 2.530 31 A HA 1.043 5.362 4.320 -0.002 0.000 0.288 31 A C 0.227 177.786 177.584 -0.043 0.000 1.172 31 A CA -0.095 51.856 52.037 -0.143 0.000 0.733 31 A CB 1.107 20.051 19.000 -0.093 0.000 1.320 31 A HN 2.865 nan 8.150 nan 0.000 0.419 32 G N -2.113 106.557 108.800 -0.218 0.000 2.434 32 G HA2 0.226 4.185 3.960 -0.002 0.000 0.671 32 G HA3 0.226 4.185 3.960 -0.002 0.000 0.671 32 G C -1.443 173.295 174.900 -0.271 0.000 1.280 32 G CA -0.340 44.683 45.100 -0.128 0.000 0.975 32 G HN 1.432 nan 8.290 nan 0.000 0.510 33 W N -0.168 121.311 121.300 0.299 0.000 2.900 33 W HA 0.756 5.415 4.660 -0.001 0.000 0.336 33 W C 0.183 176.746 176.519 0.073 0.000 1.064 33 W CA -0.060 57.420 57.345 0.225 0.000 1.237 33 W CB 2.412 31.925 29.460 0.090 0.000 1.391 33 W HN 1.341 nan 8.180 nan 0.000 0.468 34 A N 1.850 124.893 122.820 0.372 0.000 2.566 34 A HA 0.880 5.199 4.320 -0.002 0.000 0.292 34 A C -1.297 176.495 177.584 0.346 0.000 1.112 34 A CA -0.735 51.361 52.037 0.099 0.000 0.707 34 A CB 2.137 20.926 19.000 -0.353 0.000 1.302 34 A HN 0.385 nan 8.150 nan 0.000 0.409 35 S N -0.991 114.818 115.700 0.183 0.000 2.549 35 S HA 0.558 5.027 4.470 -0.002 0.000 0.280 35 S C -0.412 174.281 174.600 0.155 0.000 1.109 35 S CA -0.310 58.059 58.200 0.281 0.000 0.905 35 S CB 0.896 64.162 63.200 0.109 0.000 1.081 35 S HN 1.347 nan 8.310 nan 0.000 0.477 36 Y N 2.219 122.651 120.300 0.220 0.000 2.470 36 Y HA 0.624 5.172 4.550 -0.002 0.000 0.284 36 Y C 1.251 177.152 175.900 0.001 0.000 1.188 36 Y CA 0.236 58.379 58.100 0.071 0.000 1.269 36 Y CB -0.107 38.322 38.460 -0.052 0.000 1.094 36 Y HN 0.823 nan 8.280 nan 0.000 0.518 37 G N -0.588 108.094 108.800 -0.197 0.000 4.220 37 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.197 37 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.197 37 G C -2.236 172.574 174.900 -0.149 0.000 1.518 37 G CA -0.425 44.600 45.100 -0.124 0.000 0.955 37 G HN 0.266 nan 8.290 nan 0.000 0.353 38 P HA 0.342 nan 4.420 nan 0.000 0.271 38 P C 0.901 178.150 177.300 -0.086 0.000 1.233 38 P CA 0.550 63.596 63.100 -0.091 0.000 0.789 38 P CB 0.451 32.168 31.700 0.027 0.000 0.951 39 T N -1.236 113.264 114.554 -0.089 0.000 2.833 39 T HA -0.122 4.226 4.350 -0.002 0.000 0.269 39 T C 0.837 175.405 174.700 -0.219 0.000 1.054 39 T CA 1.029 63.054 62.100 -0.124 0.000 1.135 39 T CB -0.303 68.504 68.868 -0.101 0.000 0.869 39 T HN 0.424 nan 8.240 nan 0.000 0.466 40 Q N 1.722 121.325 119.800 -0.330 0.000 2.315 40 Q HA 0.069 4.408 4.340 -0.002 0.000 0.289 40 Q C -0.114 175.421 176.000 -0.775 0.000 1.044 40 Q CA 0.614 56.003 55.803 -0.690 0.000 0.920 40 Q CB 0.490 28.543 28.738 -1.142 0.000 1.214 40 Q HN 0.215 nan 8.270 nan 0.000 0.392 41 K N 2.373 122.402 120.400 -0.619 0.000 2.123 41 K HA 0.424 4.743 4.320 -0.002 0.000 0.259 41 K C -0.482 175.961 176.600 -0.262 0.000 0.960 41 K CA -0.270 55.872 56.287 -0.241 0.000 0.872 41 K CB 1.552 34.058 32.500 0.009 0.000 1.079 41 K HN 0.528 nan 8.250 nan 0.000 0.440 42 W N 0.002 121.527 121.300 0.375 0.000 2.799 42 W HA 0.376 5.035 4.660 -0.002 0.000 0.349 42 W C 0.571 177.396 176.519 0.509 0.000 1.100 42 W CA -1.028 56.579 57.345 0.437 0.000 1.174 42 W CB 1.719 31.372 29.460 0.322 0.000 1.427 42 W HN 0.670 nan 8.180 nan 0.000 0.547 43 G N 1.322 110.433 108.800 0.518 0.000 2.588 43 G HA2 0.186 4.145 3.960 -0.002 0.000 0.278 43 G HA3 0.186 4.145 3.960 -0.002 0.000 0.278 43 G C -1.566 173.378 174.900 0.072 0.000 1.307 43 G CA -0.758 44.397 45.100 0.091 0.000 1.016 43 G HN 0.169 nan 8.290 nan 0.000 0.503 44 P HA -0.052 nan 4.420 nan 0.000 0.239 44 P C 0.890 178.009 177.300 -0.302 0.000 1.184 44 P CA 0.941 63.519 63.100 -0.870 0.000 0.760 44 P CB 0.227 31.259 31.700 -1.115 0.000 0.884 45 Q N -0.657 119.088 119.800 -0.091 0.000 2.424 45 Q HA 0.238 4.577 4.340 -0.002 0.000 0.204 45 Q C 1.242 177.330 176.000 0.146 0.000 0.933 45 Q CA 0.438 56.257 55.803 0.027 0.000 0.929 45 Q CB -0.063 28.730 28.738 0.092 0.000 1.037 45 Q HN 0.222 nan 8.270 nan 0.000 0.511 46 G N 2.004 110.904 108.800 0.166 0.000 2.593 46 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.237 46 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.237 46 G C -1.040 173.881 174.900 0.034 0.000 1.312 46 G CA -0.193 44.989 45.100 0.136 0.000 0.896 46 G HN 0.303 nan 8.290 nan 0.000 0.574 47 D N 0.633 120.850 120.400 -0.306 0.000 2.373 47 D HA 0.396 5.034 4.640 -0.002 0.000 0.227 47 D C 1.837 177.782 176.300 -0.592 0.000 1.091 47 D CA -0.244 53.414 54.000 -0.570 0.000 0.840 47 D CB 0.782 41.018 40.800 -0.941 0.000 1.060 47 D HN 0.656 nan 8.370 nan 0.000 0.502 48 R N 2.855 122.966 120.500 -0.649 0.000 2.237 48 R HA -0.017 4.322 4.340 -0.002 0.000 0.219 48 R C 0.150 175.991 176.300 -0.765 0.000 1.080 48 R CA 0.829 56.148 56.100 -1.302 0.000 0.995 48 R CB 0.141 30.019 30.300 -0.704 0.000 0.875 48 R HN 0.209 nan 8.270 nan 0.000 0.462 49 E N 0.630 120.619 120.200 -0.353 0.000 2.463 49 E HA 0.031 4.380 4.350 -0.002 0.000 0.193 49 E C -0.683 175.862 176.600 -0.091 0.000 1.041 49 E CA 0.105 56.411 56.400 -0.156 0.000 0.879 49 E CB 0.077 29.766 29.700 -0.019 0.000 0.997 49 E HN 0.387 nan 8.360 nan 0.000 0.478 50 H N 1.859 120.760 119.070 -0.281 0.000 2.467 50 H HA 0.241 4.796 4.556 -0.002 0.000 0.326 50 H C -2.063 173.153 175.328 -0.186 0.000 1.094 50 H CA -1.904 54.001 56.048 -0.239 0.000 1.253 50 H CB 0.971 30.492 29.762 -0.402 0.000 1.439 50 H HN -0.127 nan 8.280 nan 0.000 0.479 51 P HA 0.054 nan 4.420 nan 0.000 0.272 51 P C -0.618 176.504 177.300 -0.298 0.000 1.240 51 P CA -0.331 62.557 63.100 -0.352 0.000 0.791 51 P CB 0.842 32.341 31.700 -0.334 0.000 0.978 52 D N 0.925 121.254 120.400 -0.119 0.000 2.396 52 D HA 0.056 4.695 4.640 -0.002 0.000 0.225 52 D C 0.068 176.352 176.300 -0.026 0.000 1.121 52 D CA -0.107 53.868 54.000 -0.041 0.000 0.853 52 D CB 0.366 41.200 40.800 0.058 0.000 1.043 52 D HN 0.189 nan 8.370 nan 0.000 0.500 53 Q N 2.370 122.148 119.800 -0.037 0.000 2.217 53 Q HA 0.368 4.707 4.340 -0.002 0.000 0.226 53 Q C 0.500 176.520 176.000 0.033 0.000 0.875 53 Q CA -0.259 55.540 55.803 -0.006 0.000 0.974 53 Q CB 0.688 29.420 28.738 -0.010 0.000 1.079 53 Q HN 0.687 nan 8.270 nan 0.000 0.463 54 G N 0.994 109.835 108.800 0.069 0.000 2.618 54 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.180 54 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.180 54 G C -0.371 174.524 174.900 -0.009 0.000 1.092 54 G CA -0.704 44.458 45.100 0.103 0.000 0.856 54 G HN 0.230 nan 8.290 nan 0.000 0.496 55 L N 0.406 121.544 121.223 -0.142 0.000 2.452 55 L HA 0.395 4.734 4.340 -0.002 0.000 0.267 55 L C 2.426 179.084 176.870 -0.352 0.000 1.188 55 L CA -0.325 54.377 54.840 -0.231 0.000 0.821 55 L CB 0.614 42.528 42.059 -0.242 0.000 1.102 55 L HN 0.420 nan 8.230 nan 0.000 0.470 56 I N -1.104 119.365 120.570 -0.168 0.000 2.756 56 I HA -0.057 4.112 4.170 -0.002 0.000 0.262 56 I C 0.744 176.746 176.117 -0.191 0.000 1.225 56 I CA 0.603 61.827 61.300 -0.127 0.000 1.472 56 I CB -0.084 37.914 38.000 -0.004 0.000 1.094 56 I HN 0.427 nan 8.210 nan 0.000 0.454 57 C N 2.106 121.251 119.300 -0.259 0.000 2.478 57 C HA 0.420 4.879 4.460 -0.002 0.000 0.334 57 C C 1.334 176.166 174.990 -0.264 0.000 1.106 57 C CA -0.593 58.293 59.018 -0.221 0.000 1.363 57 C CB 0.305 27.963 27.740 -0.137 0.000 1.941 57 C HN 0.390 nan 8.230 nan 0.000 0.436 58 H N 1.494 120.531 119.070 -0.056 0.000 2.547 58 H HA -0.006 4.548 4.556 -0.002 0.000 0.272 58 H C 0.802 176.074 175.328 -0.093 0.000 0.989 58 H CA 1.078 57.089 56.048 -0.062 0.000 1.214 58 H CB 0.342 30.078 29.762 -0.044 0.000 1.389 58 H HN 0.717 nan 8.280 nan 0.000 0.577 59 D N 0.489 120.872 120.400 -0.029 0.000 2.348 59 D HA 0.155 4.794 4.640 -0.002 0.000 0.211 59 D C 0.908 177.075 176.300 -0.222 0.000 0.998 59 D CA 0.212 54.150 54.000 -0.104 0.000 0.873 59 D CB 0.510 41.260 40.800 -0.083 0.000 0.925 59 D HN 0.256 nan 8.370 nan 0.000 0.524 60 A N -0.155 122.527 122.820 -0.230 0.000 2.386 60 A HA 0.572 4.891 4.320 -0.002 0.000 0.308 60 A C -0.678 176.743 177.584 -0.272 0.000 1.128 60 A CA -0.631 51.213 52.037 -0.322 0.000 0.789 60 A CB 0.995 19.861 19.000 -0.223 0.000 1.325 60 A HN -0.150 nan 8.150 nan 0.000 0.437 61 F N -0.068 119.807 119.950 -0.124 0.000 2.450 61 F HA 0.305 4.831 4.527 -0.002 0.000 0.339 61 F C 1.379 177.040 175.800 -0.232 0.000 1.146 61 F CA -0.835 57.072 58.000 -0.155 0.000 1.267 61 F CB 0.358 39.275 39.000 -0.138 0.000 1.178 61 F HN 0.574 nan 8.300 nan 0.000 0.585 62 C N 2.877 122.138 119.300 -0.065 0.000 2.437 62 C HA 0.352 4.811 4.460 -0.002 0.000 0.399 62 C C 1.364 176.127 174.990 -0.379 0.000 1.478 62 C CA 1.093 59.916 59.018 -0.327 0.000 1.538 62 C CB -1.513 25.916 27.740 -0.519 0.000 2.506 62 C HN 1.188 nan 8.230 nan 0.000 0.603 63 G N 4.050 112.579 108.800 -0.453 0.000 2.157 63 G HA2 0.041 4.000 3.960 -0.002 0.000 0.248 63 G HA3 0.041 4.000 3.960 -0.002 0.000 0.248 63 G C 0.163 174.910 174.900 -0.255 0.000 0.979 63 G CA 0.249 45.080 45.100 -0.448 0.000 0.650 63 G HN 1.704 nan 8.290 nan 0.000 0.529 64 A N -0.538 122.148 122.820 -0.223 0.000 2.271 64 A HA 0.820 5.139 4.320 -0.002 0.000 0.288 64 A C 0.208 177.742 177.584 -0.084 0.000 1.094 64 A CA -0.109 51.867 52.037 -0.101 0.000 0.828 64 A CB 0.997 19.937 19.000 -0.101 0.000 1.091 64 A HN 1.486 nan 8.150 nan 0.000 0.493 65 L N 2.233 123.414 121.223 -0.071 0.000 2.290 65 L HA 0.585 4.923 4.340 -0.002 0.000 0.284 65 L C 0.001 176.832 176.870 -0.065 0.000 1.078 65 L CA 0.132 54.978 54.840 0.009 0.000 0.815 65 L CB 0.982 42.994 42.059 -0.079 0.000 1.162 65 L HN 0.808 nan 8.230 nan 0.000 0.435 66 V N 3.322 123.219 119.914 -0.028 0.000 3.158 66 V HA 0.761 4.880 4.120 -0.002 0.000 0.311 66 V C -0.456 175.600 176.094 -0.063 0.000 1.181 66 V CA -0.802 61.452 62.300 -0.077 0.000 1.054 66 V CB 1.913 33.687 31.823 -0.083 0.000 1.085 66 V HN 1.042 nan 8.190 nan 0.000 0.446 67 M N 0.379 119.921 119.600 -0.097 0.000 2.618 67 M HA 0.755 5.234 4.480 -0.002 0.000 0.281 67 M C -1.502 174.750 176.300 -0.079 0.000 1.267 67 M CA -0.779 54.463 55.300 -0.096 0.000 0.845 67 M CB 2.665 35.176 32.600 -0.149 0.000 1.732 67 M HN 0.623 nan 8.290 nan 0.000 0.461 68 K N 1.637 121.997 120.400 -0.065 0.000 2.259 68 K HA 0.686 5.005 4.320 -0.002 0.000 0.252 68 K C -1.419 175.155 176.600 -0.043 0.000 0.936 68 K CA -0.497 55.762 56.287 -0.046 0.000 0.810 68 K CB 2.644 35.124 32.500 -0.032 0.000 1.143 68 K HN 0.658 nan 8.250 nan 0.000 0.427 69 I N 3.596 124.154 120.570 -0.020 0.000 2.330 69 I HA 0.196 4.365 4.170 -0.002 0.000 0.286 69 I C 0.957 177.089 176.117 0.026 0.000 1.025 69 I CA 0.094 61.399 61.300 0.008 0.000 1.197 69 I CB 0.670 38.677 38.000 0.011 0.000 1.358 69 I HN 0.996 nan 8.210 nan 0.000 0.467 70 G N 6.576 115.388 108.800 0.019 0.000 2.596 70 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.304 70 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.304 70 G C 0.636 175.538 174.900 0.004 0.000 1.189 70 G CA 0.291 45.400 45.100 0.015 0.000 0.986 70 G HN 0.601 nan 8.290 nan 0.000 0.548 71 N N 1.881 120.586 118.700 0.009 0.000 2.268 71 N HA 0.258 4.996 4.740 -0.002 0.000 0.204 71 N C 1.239 176.752 175.510 0.005 0.000 1.124 71 N CA 0.937 53.989 53.050 0.004 0.000 0.838 71 N CB 0.320 38.810 38.487 0.005 0.000 0.994 71 N HN 0.940 nan 8.380 nan 0.000 0.489 72 S N -0.744 114.961 115.700 0.008 0.000 2.580 72 S HA 0.308 4.777 4.470 -0.002 0.000 0.261 72 S C 1.084 175.686 174.600 0.003 0.000 1.366 72 S CA -0.338 57.868 58.200 0.009 0.000 0.996 72 S CB 0.737 63.945 63.200 0.014 0.000 0.902 72 S HN 0.182 nan 8.310 nan 0.000 0.566 73 G N 0.317 109.120 108.800 0.006 0.000 2.611 73 G HA2 0.455 4.414 3.960 -0.002 0.000 0.273 73 G HA3 0.455 4.414 3.960 -0.002 0.000 0.273 73 G C 0.114 175.009 174.900 -0.008 0.000 1.305 73 G CA -0.248 44.853 45.100 0.002 0.000 1.010 73 G HN 1.145 nan 8.290 nan 0.000 0.509 74 T N -1.555 112.988 114.554 -0.018 0.000 2.884 74 T HA 0.514 4.862 4.350 -0.002 0.000 0.298 74 T C 0.044 174.719 174.700 -0.043 0.000 0.998 74 T CA -0.195 61.882 62.100 -0.038 0.000 1.124 74 T CB 0.899 69.736 68.868 -0.051 0.000 0.931 74 T HN 0.280 nan 8.240 nan 0.000 0.531 75 I N 4.008 124.537 120.570 -0.067 0.000 2.406 75 I HA 0.365 4.533 4.170 -0.002 0.000 0.290 75 I C -2.423 173.606 176.117 -0.146 0.000 0.999 75 I CA -3.059 58.190 61.300 -0.085 0.000 1.124 75 I CB 2.266 40.214 38.000 -0.087 0.000 1.289 75 I HN 0.412 nan 8.210 nan 0.000 0.441 76 P HA 0.089 nan 4.420 nan 0.000 0.271 76 P C 0.291 177.442 177.300 -0.249 0.000 1.216 76 P CA -0.061 62.931 63.100 -0.180 0.000 0.771 76 P CB 1.235 32.835 31.700 -0.168 0.000 0.864 77 V N 1.301 121.077 119.914 -0.230 0.000 3.013 77 V HA 0.007 4.126 4.120 -0.002 0.000 0.238 77 V C 1.090 177.055 176.094 -0.214 0.000 1.161 77 V CA 0.509 62.653 62.300 -0.260 0.000 1.170 77 V CB -0.882 30.804 31.823 -0.227 0.000 0.917 77 V HN 0.635 nan 8.190 nan 0.000 0.478 78 N N 0.736 119.318 118.700 -0.196 0.000 1.222 78 N HA -0.301 4.437 4.740 -0.002 0.000 0.134 78 N C 1.525 176.901 175.510 -0.223 0.000 0.787 78 N CA 2.838 55.772 53.050 -0.193 0.000 0.929 78 N CB -1.423 36.974 38.487 -0.149 0.000 1.170 78 N HN 0.566 nan 8.380 nan 0.000 0.541 79 T N -1.517 112.932 114.554 -0.175 0.000 3.035 79 T HA 0.397 4.746 4.350 -0.002 0.000 0.268 79 T C 1.027 175.651 174.700 -0.126 0.000 1.109 79 T CA 1.648 63.649 62.100 -0.164 0.000 1.119 79 T CB -0.239 68.559 68.868 -0.115 0.000 0.900 79 T HN 1.299 nan 8.240 nan 0.000 0.503 80 G N 0.126 108.852 108.800 -0.123 0.000 2.369 80 G HA2 0.343 4.301 3.960 -0.002 0.000 0.307 80 G HA3 0.343 4.301 3.960 -0.002 0.000 0.307 80 G C -2.069 172.774 174.900 -0.095 0.000 1.327 80 G CA -1.037 44.003 45.100 -0.100 0.000 0.963 80 G HN 0.417 nan 8.290 nan 0.000 0.590 81 L N -0.030 121.147 121.223 -0.077 0.000 2.356 81 L HA 0.646 4.984 4.340 -0.002 0.000 0.277 81 L C -0.953 175.996 176.870 0.132 0.000 0.996 81 L CA -0.707 54.098 54.840 -0.059 0.000 0.822 81 L CB 2.150 44.032 42.059 -0.294 0.000 1.256 81 L HN 0.544 nan 8.230 nan 0.000 0.413 82 F N 4.434 124.424 119.950 0.066 0.000 2.308 82 F HA 0.451 4.977 4.527 -0.001 0.000 0.370 82 F C 0.558 176.439 175.800 0.135 0.000 1.100 82 F CA -0.539 57.511 58.000 0.082 0.000 1.108 82 F CB 0.216 39.248 39.000 0.053 0.000 1.293 82 F HN 0.493 nan 8.300 nan 0.000 0.478 83 R N 3.664 124.001 120.500 -0.272 0.000 3.146 83 R HA -0.275 4.064 4.340 -0.002 0.000 0.250 83 R C -1.505 174.837 176.300 0.070 0.000 0.912 83 R CA 0.740 56.716 56.100 -0.208 0.000 0.633 83 R CB -1.677 28.331 30.300 -0.487 0.000 1.180 83 R HN 0.728 nan 8.270 nan 0.000 0.464 84 W N 1.924 123.202 121.300 -0.036 0.000 2.429 84 W HA 0.510 5.168 4.660 -0.002 0.000 0.314 84 W C -0.513 176.027 176.519 0.034 0.000 1.062 84 W CA -0.723 56.624 57.345 0.003 0.000 1.211 84 W CB 1.115 30.571 29.460 -0.006 0.000 1.305 84 W HN 0.011 nan 8.180 nan 0.000 0.476 85 V N 6.487 126.061 119.914 -0.568 0.000 2.472 85 V HA 0.576 4.695 4.120 -0.002 0.000 0.290 85 V C 0.595 175.900 176.094 -1.315 0.000 1.037 85 V CA -1.043 60.906 62.300 -0.584 0.000 0.908 85 V CB 0.948 32.602 31.823 -0.281 0.000 0.985 85 V HN 0.746 nan 8.190 nan 0.000 0.454 86 A N 6.824 128.964 122.820 -1.133 0.000 2.524 86 A HA 0.363 4.681 4.320 -0.002 0.000 0.250 86 A C -1.045 176.239 177.584 -0.500 0.000 1.078 86 A CA -0.691 50.716 52.037 -1.049 0.000 0.761 86 A CB -0.104 18.552 19.000 -0.572 0.000 1.012 86 A HN 0.761 nan 8.150 nan 0.000 0.500 87 P HA 0.077 nan 4.420 nan 0.000 0.253 87 P C -0.460 176.780 177.300 -0.100 0.000 1.260 87 P CA 0.410 63.395 63.100 -0.191 0.000 0.800 87 P CB 0.152 31.782 31.700 -0.118 0.000 1.162 88 N N -0.008 118.638 118.700 -0.090 0.000 2.455 88 N HA 0.142 4.881 4.740 -0.002 0.000 0.278 88 N C -0.793 174.706 175.510 -0.019 0.000 1.291 88 N CA -0.583 52.446 53.050 -0.036 0.000 0.780 88 N CB 0.401 38.881 38.487 -0.012 0.000 1.520 88 N HN -0.240 nan 8.380 nan 0.000 0.486 89 N N 1.091 119.792 118.700 0.002 0.000 2.868 89 N HA 0.210 4.949 4.740 -0.002 0.000 0.252 89 N C -1.267 174.270 175.510 0.045 0.000 1.130 89 N CA -0.298 52.766 53.050 0.023 0.000 1.026 89 N CB -0.351 38.143 38.487 0.012 0.000 1.335 89 N HN 0.361 nan 8.380 nan 0.000 0.516 90 V N 0.076 120.038 119.914 0.080 0.000 2.628 90 V HA 0.696 4.815 4.120 -0.002 0.000 0.306 90 V C -0.425 175.788 176.094 0.198 0.000 1.045 90 V CA -0.819 61.541 62.300 0.100 0.000 0.905 90 V CB 1.966 33.825 31.823 0.061 0.000 0.997 90 V HN 0.353 nan 8.190 nan 0.000 0.436 91 Q N 1.582 121.471 119.800 0.149 0.000 2.379 91 Q HA 0.729 5.068 4.340 -0.002 0.000 0.278 91 Q C -0.291 175.776 176.000 0.112 0.000 1.068 91 Q CA 0.416 56.308 55.803 0.148 0.000 0.816 91 Q CB 2.139 30.918 28.738 0.068 0.000 1.387 91 Q HN 1.976 nan 8.270 nan 0.000 0.413 92 G N 0.918 109.783 108.800 0.109 0.000 2.384 92 G HA2 0.268 4.227 3.960 -0.002 0.000 0.668 92 G HA3 0.268 4.227 3.960 -0.002 0.000 0.668 92 G C -1.082 173.854 174.900 0.060 0.000 1.280 92 G CA -0.339 44.799 45.100 0.062 0.000 0.992 92 G HN 0.873 nan 8.290 nan 0.000 0.512 93 A N -0.586 122.244 122.820 0.017 0.000 2.498 93 A HA 0.562 4.881 4.320 -0.002 0.000 0.239 93 A C 0.714 178.278 177.584 -0.033 0.000 1.068 93 A CA 0.329 52.356 52.037 -0.018 0.000 0.766 93 A CB -0.085 18.889 19.000 -0.043 0.000 1.003 93 A HN 1.145 nan 8.150 nan 0.000 0.497 94 I N 2.214 122.739 120.570 -0.075 0.000 2.352 94 I HA 0.175 4.344 4.170 -0.002 0.000 0.290 94 I C 0.152 176.159 176.117 -0.183 0.000 1.036 94 I CA 0.322 61.553 61.300 -0.115 0.000 1.336 94 I CB 1.059 38.979 38.000 -0.133 0.000 1.407 94 I HN 0.559 nan 8.210 nan 0.000 0.497 95 T N 7.504 121.978 114.554 -0.133 0.000 2.771 95 T HA 0.529 4.878 4.350 -0.002 0.000 0.281 95 T C -0.088 174.551 174.700 -0.101 0.000 0.982 95 T CA -0.550 61.474 62.100 -0.126 0.000 0.978 95 T CB 0.992 69.815 68.868 -0.076 0.000 0.930 95 T HN 0.270 nan 8.240 nan 0.000 0.447 96 L N 4.565 125.732 121.223 -0.094 0.000 2.307 96 L HA 0.657 4.996 4.340 -0.002 0.000 0.282 96 L C -0.271 176.630 176.870 0.051 0.000 1.051 96 L CA -0.735 54.094 54.840 -0.018 0.000 0.804 96 L CB 0.738 42.807 42.059 0.016 0.000 1.197 96 L HN 0.491 nan 8.230 nan 0.000 0.431 97 I N 1.381 122.006 120.570 0.092 0.000 2.722 97 I HA 0.258 4.426 4.170 -0.002 0.000 0.295 97 I C -1.074 175.192 176.117 0.248 0.000 1.161 97 I CA -0.891 60.499 61.300 0.150 0.000 1.032 97 I CB 2.275 40.327 38.000 0.087 0.000 1.244 97 I HN 0.358 nan 8.210 nan 0.000 0.421 98 Y N 3.849 124.272 120.300 0.204 0.000 2.359 98 Y HA 0.184 4.733 4.550 -0.002 0.000 0.330 98 Y C 0.383 176.403 175.900 0.201 0.000 1.143 98 Y CA 0.072 58.306 58.100 0.223 0.000 1.318 98 Y CB 0.637 39.215 38.460 0.198 0.000 1.234 98 Y HN 0.517 nan 8.280 nan 0.000 0.522 99 N N 4.904 123.415 118.700 -0.315 0.000 2.415 99 N HA 0.165 4.904 4.740 -0.002 0.000 0.246 99 N C -1.342 173.959 175.510 -0.348 0.000 1.078 99 N CA 0.159 53.063 53.050 -0.243 0.000 0.942 99 N CB 0.134 38.479 38.487 -0.237 0.000 1.140 99 N HN 0.768 nan 8.380 nan 0.000 0.501 100 D N 1.191 121.491 120.400 -0.167 0.000 2.921 100 D HA 0.387 5.025 4.640 -0.002 0.000 0.329 100 D C -1.332 174.940 176.300 -0.047 0.000 1.293 100 D CA -0.373 53.472 54.000 -0.259 0.000 0.964 100 D CB 1.359 41.752 40.800 -0.679 0.000 1.435 100 D HN 0.059 nan 8.370 nan 0.000 0.548 101 V N 1.981 121.886 119.914 -0.015 0.000 2.394 101 V HA 0.419 4.538 4.120 -0.002 0.000 0.282 101 V C -2.112 174.140 176.094 0.263 0.000 1.031 101 V CA -1.569 60.792 62.300 0.101 0.000 0.881 101 V CB 1.298 33.151 31.823 0.050 0.000 0.982 101 V HN 0.409 nan 8.190 nan 0.000 0.451 102 P HA 0.152 nan 4.420 nan 0.000 0.262 102 P C 0.983 178.388 177.300 0.175 0.000 1.182 102 P CA 1.496 64.717 63.100 0.202 0.000 0.761 102 P CB 0.468 32.219 31.700 0.085 0.000 0.795 103 G N 2.392 111.306 108.800 0.190 0.000 2.176 103 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.253 103 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.253 103 G C 0.628 175.634 174.900 0.176 0.000 0.979 103 G CA 0.497 45.683 45.100 0.144 0.000 0.641 103 G HN 0.667 nan 8.290 nan 0.000 0.530 104 T N -3.194 111.512 114.554 0.252 0.000 3.129 104 T HA 0.406 4.755 4.350 -0.002 0.000 0.267 104 T C 1.381 176.176 174.700 0.158 0.000 1.018 104 T CA 0.431 62.629 62.100 0.164 0.000 0.903 104 T CB -0.054 68.872 68.868 0.097 0.000 1.067 104 T HN 0.221 nan 8.240 nan 0.000 0.549 105 Y N 1.784 122.124 120.300 0.067 0.000 2.561 105 Y HA 0.325 4.874 4.550 -0.002 0.000 0.291 105 Y C 2.471 178.392 175.900 0.034 0.000 1.141 105 Y CA 0.130 58.269 58.100 0.065 0.000 1.303 105 Y CB -0.476 38.018 38.460 0.057 0.000 1.015 105 Y HN 0.440 nan 8.280 nan 0.000 0.547 106 G N 0.589 109.485 108.800 0.160 0.000 2.471 106 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.219 106 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.219 106 G C 1.336 176.268 174.900 0.052 0.000 1.125 106 G CA 0.983 46.138 45.100 0.091 0.000 0.775 106 G HN 0.468 nan 8.290 nan 0.000 0.548 107 N N 0.396 119.123 118.700 0.044 0.000 2.268 107 N HA 0.054 4.792 4.740 -0.002 0.000 0.204 107 N C -0.203 175.300 175.510 -0.011 0.000 1.124 107 N CA -0.435 52.624 53.050 0.016 0.000 0.838 107 N CB -0.278 38.221 38.487 0.020 0.000 0.994 107 N HN 0.002 nan 8.380 nan 0.000 0.489 108 N N 0.583 119.270 118.700 -0.022 0.000 2.530 108 N HA 0.305 5.044 4.740 -0.002 0.000 0.277 108 N C -0.278 175.164 175.510 -0.113 0.000 1.168 108 N CA -0.190 52.806 53.050 -0.089 0.000 0.979 108 N CB 1.397 39.790 38.487 -0.157 0.000 1.141 108 N HN 0.401 nan 8.380 nan 0.000 0.459 109 S N -1.236 114.371 115.700 -0.155 0.000 2.638 109 S HA 0.881 5.350 4.470 -0.002 0.000 0.274 109 S C 0.235 174.727 174.600 -0.180 0.000 1.157 109 S CA -0.216 57.903 58.200 -0.135 0.000 0.826 109 S CB 1.514 64.667 63.200 -0.079 0.000 1.139 109 S HN 0.917 nan 8.310 nan 0.000 0.474 110 G N 0.712 109.431 108.800 -0.136 0.000 2.645 110 G HA2 0.314 4.272 3.960 -0.002 0.000 0.239 110 G HA3 0.314 4.272 3.960 -0.002 0.000 0.239 110 G C -0.116 174.632 174.900 -0.254 0.000 1.331 110 G CA 0.383 45.402 45.100 -0.135 0.000 0.890 110 G HN 2.593 nan 8.290 nan 0.000 0.572 111 S N -2.179 113.337 115.700 -0.307 0.000 2.645 111 S HA 0.681 5.150 4.470 -0.002 0.000 0.268 111 S C -1.430 172.963 174.600 -0.345 0.000 1.110 111 S CA -0.655 57.326 58.200 -0.365 0.000 0.823 111 S CB 1.416 64.539 63.200 -0.128 0.000 1.091 111 S HN 1.623 nan 8.310 nan 0.000 0.466 112 F N 1.376 121.371 119.950 0.076 0.000 2.495 112 F HA 0.714 5.240 4.527 -0.002 0.000 0.327 112 F C 0.578 176.409 175.800 0.052 0.000 1.103 112 F CA -0.884 57.149 58.000 0.054 0.000 0.949 112 F CB 2.164 41.213 39.000 0.081 0.000 1.142 112 F HN 0.652 nan 8.300 nan 0.000 0.457 113 S N 1.861 117.692 115.700 0.218 0.000 2.537 113 S HA 0.736 5.205 4.470 -0.002 0.000 0.275 113 S C -0.519 174.151 174.600 0.116 0.000 1.272 113 S CA -0.661 57.608 58.200 0.114 0.000 1.050 113 S CB 1.365 64.595 63.200 0.049 0.000 0.961 113 S HN 0.338 nan 8.310 nan 0.000 0.496 114 V N 3.410 123.391 119.914 0.113 0.000 2.760 114 V HA 0.446 4.565 4.120 -0.002 0.000 0.309 114 V C -0.609 175.561 176.094 0.126 0.000 1.077 114 V CA -0.992 61.408 62.300 0.166 0.000 0.910 114 V CB 2.086 34.099 31.823 0.316 0.000 1.008 114 V HN 0.795 nan 8.190 nan 0.000 0.424 115 N N 3.647 122.415 118.700 0.114 0.000 2.405 115 N HA 0.773 5.511 4.740 -0.002 0.000 0.299 115 N C -1.195 174.427 175.510 0.187 0.000 1.075 115 N CA -0.355 52.765 53.050 0.116 0.000 0.884 115 N CB 2.772 41.291 38.487 0.053 0.000 1.194 115 N HN 0.557 nan 8.380 nan 0.000 0.491 116 I N 0.217 120.932 120.570 0.242 0.000 2.607 116 I HA 0.505 4.674 4.170 -0.002 0.000 0.290 116 I C 0.072 176.292 176.117 0.173 0.000 1.129 116 I CA -0.754 60.668 61.300 0.204 0.000 1.042 116 I CB 2.469 40.606 38.000 0.229 0.000 1.242 116 I HN 0.453 nan 8.210 nan 0.000 0.421 117 G N 4.060 112.933 108.800 0.121 0.000 2.690 117 G HA2 0.541 4.500 3.960 -0.002 0.000 0.293 117 G HA3 0.541 4.500 3.960 -0.002 0.000 0.293 117 G C -1.605 173.347 174.900 0.085 0.000 1.399 117 G CA -0.745 44.413 45.100 0.098 0.000 0.890 117 G HN 0.402 nan 8.290 nan 0.000 0.485 118 K N 0.771 121.213 120.400 0.070 0.000 2.174 118 K HA 0.386 4.705 4.320 -0.002 0.000 0.275 118 K C -0.780 175.834 176.600 0.023 0.000 1.015 118 K CA -0.565 55.754 56.287 0.053 0.000 0.933 118 K CB 1.274 33.793 32.500 0.032 0.000 1.025 118 K HN 0.441 nan 8.250 nan 0.000 0.463 119 D N 1.110 121.515 120.400 0.009 0.000 2.494 119 D HA 0.055 4.694 4.640 -0.002 0.000 0.259 119 D C -0.233 176.052 176.300 -0.025 0.000 1.109 119 D CA -0.551 53.436 54.000 -0.021 0.000 1.040 119 D CB 0.860 41.626 40.800 -0.058 0.000 1.175 119 D HN 0.360 nan 8.370 nan 0.000 0.584 120 Q N 0.328 120.108 119.800 -0.033 0.000 2.330 120 Q HA 0.212 4.550 4.340 -0.002 0.000 0.279 120 Q C -0.754 175.227 176.000 -0.032 0.000 1.024 120 Q CA 0.506 56.292 55.803 -0.028 0.000 0.900 120 Q CB 0.480 29.203 28.738 -0.026 0.000 1.221 120 Q HN 0.259 nan 8.270 nan 0.000 0.396 121 S N 0.000 115.682 115.700 -0.031 0.000 2.498 121 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 121 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 121 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517