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 3df4_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 5.388 126.579 121.223 -0.054 0.000 2.338 2 L HA 0.386 4.726 4.340 -0.000 0.000 0.264 2 L C -1.603 175.083 176.870 -0.307 0.000 1.502 2 L CA 0.253 55.021 54.840 -0.119 0.000 0.751 2 L CB 0.969 42.959 42.059 -0.114 0.000 0.926 2 L HN 0.757 nan 8.230 nan 0.000 0.528 3 Q N 0.585 120.216 119.800 -0.282 0.000 2.433 3 Q HA 0.788 5.128 4.340 -0.000 0.000 0.279 3 Q C -2.641 173.145 176.000 -0.358 0.000 1.105 3 Q CA -2.326 53.138 55.803 -0.565 0.000 0.815 3 Q CB 1.204 29.448 28.738 -0.824 0.000 1.403 3 Q HN 0.174 nan 8.270 nan 0.000 0.435 4 P HA -0.037 nan 4.420 nan 0.000 0.260 4 P C 0.154 177.323 177.300 -0.218 0.000 1.185 4 P CA -0.037 62.957 63.100 -0.177 0.000 0.763 4 P CB 0.518 32.056 31.700 -0.270 0.000 0.776 5 K N 2.417 122.757 120.400 -0.100 0.000 2.280 5 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 5 K C 0.733 177.292 176.600 -0.069 0.000 1.047 5 K CA 1.143 57.383 56.287 -0.077 0.000 0.942 5 K CB 0.145 32.614 32.500 -0.052 0.000 0.739 5 K HN 0.457 nan 8.250 nan 0.000 0.457 6 R N -0.317 120.136 120.500 -0.078 0.000 2.643 6 R HA 0.188 4.528 4.340 -0.000 0.000 0.269 6 R C -1.364 174.907 176.300 -0.048 0.000 1.037 6 R CA -0.218 55.850 56.100 -0.053 0.000 0.894 6 R CB 2.005 32.276 30.300 -0.050 0.000 1.238 6 R HN 0.040 nan 8.270 nan 0.000 0.459 7 T N -0.358 114.186 114.554 -0.017 0.000 2.956 7 T HA 0.208 4.558 4.350 -0.000 0.000 0.312 7 T C 0.394 175.063 174.700 -0.052 0.000 1.151 7 T CA -0.984 61.124 62.100 0.012 0.000 1.024 7 T CB 2.193 71.138 68.868 0.128 0.000 1.140 7 T HN 0.486 nan 8.240 nan 0.000 0.473 8 K N 0.664 120.988 120.400 -0.126 0.000 2.103 8 K HA 0.157 4.477 4.320 -0.000 0.000 0.207 8 K C -0.547 175.619 176.600 -0.722 0.000 1.048 8 K CA 1.299 57.325 56.287 -0.435 0.000 0.930 8 K CB -0.218 31.991 32.500 -0.484 0.000 0.716 8 K HN 0.625 nan 8.250 nan 0.000 0.444 9 F N -0.738 119.242 119.950 0.049 0.000 2.565 9 F HA 0.427 4.954 4.527 -0.000 0.000 0.313 9 F C 0.983 176.830 175.800 0.079 0.000 1.091 9 F CA -1.113 56.914 58.000 0.044 0.000 0.915 9 F CB 1.648 40.657 39.000 0.015 0.000 1.208 9 F HN -0.374 nan 8.300 nan 0.000 0.453 10 R N 1.016 121.662 120.500 0.244 0.000 2.092 10 R HA 0.053 4.393 4.340 -0.000 0.000 0.231 10 R C -0.201 176.161 176.300 0.104 0.000 1.119 10 R CA 1.042 57.243 56.100 0.169 0.000 0.970 10 R CB -0.016 30.351 30.300 0.111 0.000 0.864 10 R HN 0.601 nan 8.270 nan 0.000 0.440 11 K N -0.161 120.290 120.400 0.085 0.000 2.316 11 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 11 K C -0.430 176.169 176.600 -0.002 0.000 0.934 11 K CA -0.380 55.907 56.287 0.001 0.000 0.802 11 K CB 2.777 35.268 32.500 -0.014 0.000 1.171 11 K HN -0.119 nan 8.250 nan 0.000 0.426 12 M N 1.563 121.146 119.600 -0.027 0.000 2.662 12 M HA 0.319 4.799 4.480 -0.000 0.000 0.310 12 M C -0.179 176.138 176.300 0.028 0.000 1.204 12 M CA -0.630 54.647 55.300 -0.039 0.000 0.891 12 M CB 1.593 34.199 32.600 0.008 0.000 1.732 12 M HN 0.710 nan 8.290 nan 0.000 0.467 13 H N 0.514 119.562 119.070 -0.037 0.000 2.172 13 H HA 0.024 4.580 4.556 -0.000 0.000 0.346 13 H C 0.474 175.784 175.328 -0.031 0.000 1.901 13 H CA 0.114 56.139 56.048 -0.038 0.000 1.403 13 H CB 0.716 30.458 29.762 -0.034 0.000 1.654 13 H HN 0.549 nan 8.280 nan 0.000 0.548 14 K N -0.178 120.291 120.400 0.115 0.000 2.172 14 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 14 K C 0.930 177.561 176.600 0.052 0.000 1.040 14 K CA 0.837 57.151 56.287 0.045 0.000 0.974 14 K CB -0.011 32.490 32.500 0.003 0.000 0.857 14 K HN 0.817 nan 8.250 nan 0.000 0.464 15 G N 1.410 110.242 108.800 0.053 0.000 2.578 15 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.275 15 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.275 15 G C -0.657 174.263 174.900 0.033 0.000 1.271 15 G CA 0.585 45.714 45.100 0.048 0.000 0.941 15 G HN 0.619 nan 8.290 nan 0.000 0.564 16 R N -1.880 118.641 120.500 0.034 0.000 2.888 16 R HA 0.392 4.732 4.340 -0.000 0.000 0.277 16 R C -0.752 175.566 176.300 0.031 0.000 0.981 16 R CA -0.737 55.381 56.100 0.029 0.000 0.841 16 R CB 0.193 30.505 30.300 0.021 0.000 1.405 16 R HN 0.666 nan 8.270 nan 0.000 0.472 17 N N -0.506 118.210 118.700 0.027 0.000 2.483 17 N HA 0.452 5.192 4.740 -0.000 0.000 0.285 17 N C -0.416 175.107 175.510 0.021 0.000 1.210 17 N CA -0.900 52.166 53.050 0.026 0.000 0.931 17 N CB 1.071 39.574 38.487 0.027 0.000 1.220 17 N HN 0.294 nan 8.380 nan 0.000 0.542 18 R N 0.586 121.098 120.500 0.020 0.000 2.582 18 R HA 0.248 4.588 4.340 -0.000 0.000 0.453 18 R C 0.193 176.502 176.300 0.015 0.000 0.969 18 R CA -0.372 55.738 56.100 0.016 0.000 1.113 18 R CB 0.174 30.483 30.300 0.016 0.000 1.507 18 R HN 0.941 nan 8.270 nan 0.000 0.587 19 G N 1.696 110.505 108.800 0.016 0.000 2.791 19 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 19 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 19 G C -0.242 174.666 174.900 0.012 0.000 1.380 19 G CA -0.362 44.747 45.100 0.014 0.000 0.904 19 G HN 0.247 nan 8.290 nan 0.000 0.563 20 L N -2.380 118.849 121.223 0.010 0.000 3.339 20 L HA -0.046 4.294 4.340 -0.000 0.000 0.610 20 L C 1.537 178.412 176.870 0.008 0.000 1.015 20 L CA 1.167 56.011 54.840 0.007 0.000 1.223 20 L CB -2.680 39.381 42.059 0.005 0.000 1.327 20 L HN 2.258 nan 8.230 nan 0.000 0.716 21 A N 3.955 126.780 122.820 0.007 0.000 2.372 21 A HA 0.508 4.828 4.320 -0.000 0.000 0.271 21 A C 1.233 178.820 177.584 0.004 0.000 1.470 21 A CA 0.465 52.508 52.037 0.009 0.000 0.827 21 A CB 0.272 19.278 19.000 0.010 0.000 1.405 21 A HN 0.710 nan 8.150 nan 0.000 0.536 22 Q N -1.206 118.597 119.800 0.005 0.000 2.581 22 Q HA 0.126 4.466 4.340 -0.000 0.000 0.222 22 Q C 1.368 177.363 176.000 -0.007 0.000 0.904 22 Q CA 0.965 56.768 55.803 -0.000 0.000 0.923 22 Q CB -0.734 28.007 28.738 0.005 0.000 1.117 22 Q HN 0.811 nan 8.270 nan 0.000 0.618 23 G N 2.068 110.866 108.800 -0.002 0.000 2.924 23 G HA2 0.162 4.122 3.960 -0.000 0.000 0.273 23 G HA3 0.162 4.122 3.960 -0.000 0.000 0.273 23 G C 0.526 175.413 174.900 -0.022 0.000 0.734 23 G CA 0.234 45.329 45.100 -0.009 0.000 2.065 23 G HN 0.107 nan 8.290 nan 0.000 0.580 24 T N 1.441 115.977 114.554 -0.031 0.000 2.564 24 T HA -0.094 4.256 4.350 -0.000 0.000 0.259 24 T C 0.932 175.600 174.700 -0.053 0.000 1.087 24 T CA 1.500 63.579 62.100 -0.036 0.000 1.184 24 T CB -0.191 68.656 68.868 -0.035 0.000 0.864 24 T HN 0.624 nan 8.240 nan 0.000 0.403 25 D N 1.967 122.326 120.400 -0.069 0.000 2.229 25 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 25 D C 0.460 176.687 176.300 -0.121 0.000 1.027 25 D CA -0.891 53.053 54.000 -0.092 0.000 0.923 25 D CB 0.479 41.224 40.800 -0.092 0.000 1.174 25 D HN 0.320 nan 8.370 nan 0.000 0.443 26 V N -0.343 119.484 119.914 -0.144 0.000 3.672 26 V HA 0.266 4.386 4.120 -0.000 0.000 0.301 26 V C 0.368 176.293 176.094 -0.280 0.000 1.123 26 V CA 0.212 62.402 62.300 -0.184 0.000 1.210 26 V CB 0.593 32.294 31.823 -0.204 0.000 1.089 26 V HN 0.691 nan 8.190 nan 0.000 0.491 27 S N 0.139 115.577 115.700 -0.436 0.000 2.671 27 S HA 0.371 4.841 4.470 -0.000 0.000 0.231 27 S C 0.061 173.974 174.600 -1.145 0.000 0.882 27 S CA 0.238 58.005 58.200 -0.720 0.000 1.476 27 S CB -0.079 62.637 63.200 -0.807 0.000 1.257 27 S HN 0.786 nan 8.310 nan 0.000 0.633 28 F N 0.444 120.030 119.950 -0.607 0.000 2.767 28 F HA 0.470 4.997 4.527 0.000 0.000 0.329 28 F C 1.730 176.749 175.800 -1.301 0.000 0.912 28 F CA 0.243 57.637 58.000 -1.010 0.000 1.115 28 F CB -0.082 37.895 39.000 -1.705 0.000 0.936 28 F HN 0.247 nan 8.300 nan 0.000 0.624 29 G N -0.196 108.098 108.800 -0.843 0.000 3.345 29 G HA2 0.429 4.389 3.960 -0.000 0.000 0.202 29 G HA3 0.429 4.389 3.960 -0.000 0.000 0.202 29 G C 0.340 175.075 174.900 -0.275 0.000 1.740 29 G CA 0.482 45.322 45.100 -0.432 0.000 0.806 29 G HN 0.189 nan 8.290 nan 0.000 0.718 30 S N -1.765 113.756 115.700 -0.299 0.000 2.725 30 S HA 0.285 4.755 4.470 -0.000 0.000 0.196 30 S C -0.041 174.029 174.600 -0.883 0.000 0.803 30 S CA -0.262 57.582 58.200 -0.593 0.000 1.452 30 S CB -0.722 62.041 63.200 -0.728 0.000 1.273 30 S HN 0.328 nan 8.310 nan 0.000 0.575 31 F N 1.719 121.681 119.950 0.021 0.000 1.928 31 F HA 0.661 5.188 4.527 -0.000 0.000 0.221 31 F C 1.392 176.975 175.800 -0.361 0.000 1.265 31 F CA 0.286 58.197 58.000 -0.148 0.000 1.270 31 F CB -0.662 38.461 39.000 0.206 0.000 1.955 31 F HN 0.485 nan 8.300 nan 0.000 0.147 32 G N 1.897 110.729 108.800 0.053 0.000 2.916 32 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.533 32 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.533 32 G C -1.148 173.153 174.900 -0.998 0.000 1.516 32 G CA -0.634 44.179 45.100 -0.477 0.000 0.944 32 G HN 0.433 nan 8.290 nan 0.000 0.555 33 L N 0.261 120.984 121.223 -0.832 0.000 2.307 33 L HA 0.599 4.939 4.340 -0.000 0.000 0.282 33 L C 0.541 177.291 176.870 -0.201 0.000 1.051 33 L CA -0.951 53.585 54.840 -0.506 0.000 0.804 33 L CB 1.683 43.551 42.059 -0.318 0.000 1.197 33 L HN 0.681 nan 8.230 nan 0.000 0.431 34 K N 1.568 121.885 120.400 -0.139 0.000 2.095 34 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 34 K C 0.313 176.901 176.600 -0.019 0.000 0.977 34 K CA 0.148 56.395 56.287 -0.068 0.000 0.900 34 K CB 1.762 34.230 32.500 -0.055 0.000 1.060 34 K HN 0.557 nan 8.250 nan 0.000 0.449 35 A N 1.613 124.430 122.820 -0.006 0.000 1.822 35 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 35 A C 0.934 178.528 177.584 0.016 0.000 1.245 35 A CA 2.255 54.299 52.037 0.012 0.000 0.608 35 A CB -0.800 18.206 19.000 0.011 0.000 0.896 35 A HN 0.901 nan 8.150 nan 0.000 0.457 36 V N -2.723 117.199 119.914 0.013 0.000 0.378 36 V HA -0.262 3.858 4.120 -0.000 0.000 0.091 36 V C 1.350 177.455 176.094 0.018 0.000 2.785 36 V CA 1.749 64.059 62.300 0.016 0.000 3.834 36 V CB -2.092 29.744 31.823 0.021 0.000 1.090 36 V HN 1.308 nan 8.190 nan 0.000 1.145 37 G N -1.549 107.263 108.800 0.020 0.000 2.890 37 G HA2 0.757 4.717 3.960 -0.000 0.000 0.189 37 G HA3 0.757 4.717 3.960 -0.000 0.000 0.189 37 G C -0.101 174.811 174.900 0.020 0.000 1.342 37 G CA 0.253 45.365 45.100 0.021 0.000 1.026 37 G HN 0.342 nan 8.290 nan 0.000 0.579 38 R N -2.281 118.232 120.500 0.021 0.000 2.787 38 R HA 0.553 4.893 4.340 -0.000 0.000 0.097 38 R C 1.032 177.347 176.300 0.025 0.000 0.862 38 R CA 0.179 56.293 56.100 0.022 0.000 0.681 38 R CB -0.114 30.199 30.300 0.020 0.000 0.589 38 R HN 1.132 nan 8.270 nan 0.000 0.348 39 G N 1.062 109.877 108.800 0.025 0.000 2.578 39 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.275 39 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.275 39 G C -1.023 173.897 174.900 0.033 0.000 1.271 39 G CA 0.503 45.619 45.100 0.027 0.000 0.941 39 G HN 0.593 nan 8.290 nan 0.000 0.564 40 R N -1.665 118.854 120.500 0.033 0.000 2.707 40 R HA 0.760 5.100 4.340 -0.000 0.000 0.272 40 R C -0.648 175.669 176.300 0.029 0.000 1.011 40 R CA -1.121 55.003 56.100 0.040 0.000 0.893 40 R CB 1.255 31.589 30.300 0.057 0.000 1.233 40 R HN 0.508 nan 8.270 nan 0.000 0.464 41 L N 0.459 121.701 121.223 0.032 0.000 2.400 41 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 41 L C -0.138 176.735 176.870 0.005 0.000 1.061 41 L CA -0.747 54.105 54.840 0.020 0.000 0.799 41 L CB 2.111 44.188 42.059 0.031 0.000 1.240 41 L HN 0.663 nan 8.230 nan 0.000 0.461 42 T N -0.474 114.069 114.554 -0.019 0.000 2.893 42 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 42 T C 0.834 175.525 174.700 -0.014 0.000 1.028 42 T CA -0.061 62.014 62.100 -0.041 0.000 0.995 42 T CB 1.931 70.705 68.868 -0.156 0.000 1.051 42 T HN 0.681 nan 8.240 nan 0.000 0.470 43 A N 2.222 125.049 122.820 0.012 0.000 1.884 43 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 43 A C 2.169 179.756 177.584 0.005 0.000 1.197 43 A CA 1.747 53.782 52.037 -0.004 0.000 0.637 43 A CB -0.515 18.512 19.000 0.045 0.000 0.827 43 A HN 0.821 nan 8.150 nan 0.000 0.450 44 R N -0.984 119.521 120.500 0.008 0.000 2.189 44 R HA -0.067 4.273 4.340 -0.000 0.000 0.218 44 R C 2.441 178.747 176.300 0.009 0.000 1.074 44 R CA 1.188 57.293 56.100 0.008 0.000 0.991 44 R CB -0.209 30.090 30.300 -0.001 0.000 0.883 44 R HN 0.725 nan 8.270 nan 0.000 0.457 45 Q N 0.748 120.549 119.800 0.001 0.000 1.922 45 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 45 Q C 2.270 178.312 176.000 0.070 0.000 0.979 45 Q CA 1.638 57.452 55.803 0.020 0.000 0.841 45 Q CB -0.228 28.513 28.738 0.005 0.000 0.903 45 Q HN 0.392 nan 8.270 nan 0.000 0.431 46 I N -1.036 119.592 120.570 0.097 0.000 2.502 46 I HA -0.241 3.929 4.170 -0.000 0.000 0.258 46 I C 1.696 177.934 176.117 0.203 0.000 1.172 46 I CA 1.400 62.823 61.300 0.206 0.000 1.430 46 I CB -0.222 37.852 38.000 0.123 0.000 1.086 46 I HN 0.143 nan 8.210 nan 0.000 0.440 47 E N 1.512 121.775 120.200 0.104 0.000 2.140 47 E HA 0.060 4.410 4.350 -0.000 0.000 0.191 47 E C 2.448 179.086 176.600 0.062 0.000 0.973 47 E CA 1.167 57.616 56.400 0.082 0.000 0.829 47 E CB 0.025 29.752 29.700 0.045 0.000 0.781 47 E HN 0.618 nan 8.360 nan 0.000 0.466 48 A N 1.274 124.122 122.820 0.047 0.000 1.972 48 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 48 A C 2.299 179.898 177.584 0.025 0.000 1.169 48 A CA 1.879 53.932 52.037 0.028 0.000 0.635 48 A CB -0.331 18.679 19.000 0.018 0.000 0.810 48 A HN 0.245 nan 8.150 nan 0.000 0.446 49 A N -0.300 122.544 122.820 0.040 0.000 1.855 49 A HA -0.036 4.284 4.320 -0.000 0.000 0.213 49 A C 2.232 179.804 177.584 -0.019 0.000 1.195 49 A CA 1.385 53.423 52.037 0.001 0.000 0.610 49 A CB -0.553 18.443 19.000 -0.006 0.000 0.837 49 A HN 0.521 nan 8.150 nan 0.000 0.444 50 R N -0.106 120.426 120.500 0.054 0.000 2.103 50 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 50 R C 2.286 178.604 176.300 0.030 0.000 1.132 50 R CA 2.039 58.189 56.100 0.083 0.000 0.925 50 R CB -0.424 29.995 30.300 0.199 0.000 0.842 50 R HN 0.483 nan 8.270 nan 0.000 0.430 51 R N -0.350 120.169 120.500 0.033 0.000 2.185 51 R HA -0.181 4.159 4.340 -0.000 0.000 0.247 51 R C 2.172 178.468 176.300 -0.007 0.000 1.159 51 R CA 1.592 57.699 56.100 0.012 0.000 0.988 51 R CB -0.268 30.041 30.300 0.014 0.000 0.871 51 R HN 0.402 nan 8.270 nan 0.000 0.458 52 A N 0.534 123.346 122.820 -0.013 0.000 1.943 52 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 52 A C 2.044 179.599 177.584 -0.049 0.000 1.181 52 A CA 0.473 52.494 52.037 -0.027 0.000 0.653 52 A CB -0.291 18.695 19.000 -0.024 0.000 0.833 52 A HN 0.284 nan 8.150 nan 0.000 0.451 53 M N -0.124 119.439 119.600 -0.062 0.000 2.108 53 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 53 M C 1.892 178.132 176.300 -0.100 0.000 1.066 53 M CA 2.346 57.583 55.300 -0.105 0.000 1.107 53 M CB -0.421 32.107 32.600 -0.119 0.000 1.356 53 M HN 0.351 nan 8.290 nan 0.000 0.406 54 T N 0.076 114.595 114.554 -0.059 0.000 2.737 54 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 54 T C 1.548 176.215 174.700 -0.055 0.000 1.038 54 T CA 1.400 63.469 62.100 -0.052 0.000 1.144 54 T CB -0.326 68.524 68.868 -0.030 0.000 0.866 54 T HN 0.319 nan 8.240 nan 0.000 0.434 55 R N 1.128 121.600 120.500 -0.047 0.000 2.362 55 R HA 0.230 4.570 4.340 -0.000 0.000 0.204 55 R C 1.189 177.456 176.300 -0.054 0.000 1.088 55 R CA 0.423 56.497 56.100 -0.043 0.000 1.121 55 R CB -0.675 29.606 30.300 -0.033 0.000 0.954 55 R HN 0.389 nan 8.270 nan 0.000 0.478 56 A N -1.807 120.969 122.820 -0.073 0.000 1.964 56 A HA 0.127 4.447 4.320 -0.000 0.000 0.198 56 A C 1.355 178.882 177.584 -0.096 0.000 1.599 56 A CA 0.164 52.147 52.037 -0.089 0.000 0.968 56 A CB 0.210 19.139 19.000 -0.118 0.000 1.029 56 A HN 0.106 nan 8.150 nan 0.000 0.508 57 V N 0.260 120.111 119.914 -0.105 0.000 3.383 57 V HA -0.116 4.004 4.120 -0.000 0.000 0.272 57 V C 1.487 177.544 176.094 -0.062 0.000 1.181 57 V CA 1.813 64.057 62.300 -0.094 0.000 1.171 57 V CB -1.182 30.587 31.823 -0.090 0.000 0.800 57 V HN 0.621 nan 8.190 nan 0.000 0.515 58 K N -0.842 119.524 120.400 -0.056 0.000 6.035 58 K HA -0.331 3.989 4.320 -0.000 0.000 0.451 58 K C 1.572 178.151 176.600 -0.035 0.000 0.399 58 K CA 2.636 58.898 56.287 -0.042 0.000 1.899 58 K CB -0.824 31.654 32.500 -0.037 0.000 0.814 58 K HN 0.548 nan 8.250 nan 0.000 0.694 59 R N -1.281 119.198 120.500 -0.035 0.000 4.290 59 R HA -0.050 4.290 4.340 -0.000 0.000 0.036 59 R C -0.672 175.611 176.300 -0.029 0.000 0.800 59 R CA 0.424 56.506 56.100 -0.030 0.000 2.409 59 R CB -0.239 30.047 30.300 -0.023 0.000 1.201 59 R HN 0.207 nan 8.270 nan 0.000 0.471 60 Q N 2.239 122.027 119.800 -0.020 0.000 2.839 60 Q HA 0.294 4.634 4.340 -0.000 0.000 0.229 60 Q C 0.321 176.316 176.000 -0.010 0.000 1.140 60 Q CA 1.222 57.019 55.803 -0.010 0.000 1.077 60 Q CB -0.380 28.359 28.738 0.002 0.000 1.335 60 Q HN 0.563 nan 8.270 nan 0.000 0.610 61 G N 0.149 108.956 108.800 0.012 0.000 2.850 61 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 61 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 61 G C -1.044 173.845 174.900 -0.018 0.000 1.164 61 G CA 0.083 45.204 45.100 0.035 0.000 0.826 61 G HN 0.843 nan 8.290 nan 0.000 0.586 62 K N 0.294 120.678 120.400 -0.025 0.000 2.098 62 K HA 0.777 5.097 4.320 -0.000 0.000 0.258 62 K C 0.162 176.532 176.600 -0.383 0.000 0.973 62 K CA -0.954 55.164 56.287 -0.281 0.000 0.898 62 K CB 0.548 32.821 32.500 -0.379 0.000 1.057 62 K HN 0.710 nan 8.250 nan 0.000 0.447 63 I N 0.138 120.350 120.570 -0.597 0.000 2.769 63 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 63 I C -1.004 174.839 176.117 -0.457 0.000 1.128 63 I CA -0.807 60.342 61.300 -0.251 0.000 1.031 63 I CB 1.205 39.223 38.000 0.029 0.000 1.235 63 I HN 0.534 nan 8.210 nan 0.000 0.423 64 W N 3.801 125.204 121.300 0.172 0.000 2.820 64 W HA 0.680 5.340 4.660 0.000 0.000 0.350 64 W C -1.102 175.446 176.519 0.048 0.000 1.116 64 W CA -0.637 56.744 57.345 0.061 0.000 1.146 64 W CB 2.208 31.678 29.460 0.016 0.000 1.433 64 W HN 0.354 nan 8.180 nan 0.000 0.561 65 I N 0.181 120.835 120.570 0.141 0.000 2.867 65 I HA 0.275 4.445 4.170 -0.000 0.000 0.282 65 I C 0.239 176.314 176.117 -0.070 0.000 1.437 65 I CA -0.917 60.314 61.300 -0.115 0.000 0.918 65 I CB 0.600 38.525 38.000 -0.124 0.000 1.612 65 I HN 0.248 nan 8.210 nan 0.000 0.592 66 R N 2.471 122.953 120.500 -0.031 0.000 4.218 66 R HA 0.260 4.600 4.340 -0.000 0.000 0.208 66 R C -0.424 175.868 176.300 -0.013 0.000 2.100 66 R CA 0.117 56.220 56.100 0.005 0.000 1.727 66 R CB -0.247 30.086 30.300 0.054 0.000 1.186 66 R HN 0.548 nan 8.270 nan 0.000 0.645 67 V N -2.514 117.384 119.914 -0.028 0.000 2.655 67 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 67 V C -1.034 175.117 176.094 0.095 0.000 1.082 67 V CA -1.244 61.058 62.300 0.003 0.000 0.899 67 V CB 1.508 33.278 31.823 -0.088 0.000 1.014 67 V HN 0.022 nan 8.190 nan 0.000 0.429 68 F N 7.252 127.184 119.950 -0.031 0.000 2.551 68 F HA 0.858 5.385 4.527 -0.000 0.000 0.316 68 F C -1.717 174.099 175.800 0.027 0.000 1.089 68 F CA -1.801 56.190 58.000 -0.016 0.000 0.915 68 F CB 3.265 42.248 39.000 -0.027 0.000 1.186 68 F HN 0.468 nan 8.300 nan 0.000 0.456 69 P HA -0.109 nan 4.420 nan 0.000 0.203 69 P C 0.200 177.574 177.300 0.124 0.000 1.202 69 P CA 2.270 65.308 63.100 -0.103 0.000 0.917 69 P CB 0.179 31.787 31.700 -0.153 0.000 0.750 70 D N -2.138 118.344 120.400 0.137 0.000 2.614 70 D HA -0.228 4.412 4.640 -0.000 0.000 0.182 70 D C 0.149 176.797 176.300 0.580 0.000 1.067 70 D CA 1.987 56.179 54.000 0.322 0.000 1.053 70 D CB -2.045 38.962 40.800 0.347 0.000 1.117 70 D HN 0.308 nan 8.370 nan 0.000 0.438 71 K N 0.535 121.232 120.400 0.495 0.000 2.285 71 K HA 0.390 4.710 4.320 -0.000 0.000 0.286 71 K C -1.885 174.795 176.600 0.133 0.000 1.072 71 K CA -1.747 54.729 56.287 0.315 0.000 0.913 71 K CB 1.375 33.983 32.500 0.180 0.000 1.067 71 K HN -0.108 nan 8.250 nan 0.000 0.479 72 P HA -0.178 nan 4.420 nan 0.000 0.210 72 P C -0.607 176.255 177.300 -0.730 0.000 1.185 72 P CA 0.776 63.307 63.100 -0.947 0.000 0.924 72 P CB -0.022 31.362 31.700 -0.526 0.000 0.786 73 I N -1.350 118.966 120.570 -0.423 0.000 7.989 73 I HA -0.155 4.015 4.170 -0.000 0.000 0.126 73 I C 0.903 176.691 176.117 -0.548 0.000 1.847 73 I CA 0.530 61.581 61.300 -0.415 0.000 2.041 73 I CB -2.478 35.251 38.000 -0.453 0.000 3.747 73 I HN 0.216 nan 8.210 nan 0.000 0.170 74 T N 2.707 117.056 114.554 -0.343 0.000 3.225 74 T HA 0.694 5.044 4.350 -0.000 0.000 0.347 74 T C 0.109 174.652 174.700 -0.261 0.000 1.254 74 T CA 0.344 62.270 62.100 -0.290 0.000 0.950 74 T CB 2.559 71.325 68.868 -0.171 0.000 1.873 74 T HN 0.797 nan 8.240 nan 0.000 0.563 75 E N -1.337 118.766 120.200 -0.161 0.000 2.650 75 E HA 0.206 4.556 4.350 -0.000 0.000 0.297 75 E C -1.894 174.666 176.600 -0.067 0.000 1.131 75 E CA -0.771 55.568 56.400 -0.103 0.000 0.913 75 E CB 0.954 30.594 29.700 -0.101 0.000 1.181 75 E HN 0.444 nan 8.360 nan 0.000 0.440 76 K N 3.732 124.107 120.400 -0.041 0.000 2.240 76 K HA 0.434 4.754 4.320 -0.000 0.000 0.271 76 K C -2.253 174.336 176.600 -0.019 0.000 1.018 76 K CA -1.681 54.588 56.287 -0.030 0.000 0.874 76 K CB 1.360 33.846 32.500 -0.024 0.000 1.098 76 K HN 0.383 nan 8.250 nan 0.000 0.458 77 P HA -0.039 nan 4.420 nan 0.000 0.276 77 P C 0.522 177.819 177.300 -0.006 0.000 1.264 77 P CA -0.351 62.743 63.100 -0.010 0.000 0.815 77 P CB 0.379 32.073 31.700 -0.010 0.000 1.121 78 L N -0.248 120.974 121.223 -0.002 0.000 2.368 78 L HA 0.071 4.411 4.340 -0.000 0.000 0.162 78 L C 1.001 177.869 176.870 -0.003 0.000 0.994 78 L CA 0.527 55.366 54.840 -0.001 0.000 1.884 78 L CB -1.799 40.260 42.059 0.001 0.000 2.068 78 L HN 0.302 nan 8.230 nan 0.000 0.543 79 A N 0.089 122.908 122.820 -0.002 0.000 2.509 79 A HA 0.359 4.679 4.320 -0.000 0.000 0.282 79 A C -0.283 177.299 177.584 -0.004 0.000 1.159 79 A CA 0.656 52.691 52.037 -0.002 0.000 0.863 79 A CB -1.058 17.942 19.000 -0.001 0.000 1.029 79 A HN 0.429 nan 8.150 nan 0.000 0.542 80 V N 4.193 124.104 119.914 -0.005 0.000 3.000 80 V HA 0.547 4.667 4.120 -0.000 0.000 0.300 80 V C -0.070 176.019 176.094 -0.007 0.000 1.251 80 V CA -1.037 61.260 62.300 -0.006 0.000 0.972 80 V CB 1.916 33.735 31.823 -0.008 0.000 1.065 80 V HN 1.023 nan 8.190 nan 0.000 0.431 81 R N 3.898 124.394 120.500 -0.007 0.000 2.924 81 R HA 0.336 4.676 4.340 -0.000 0.000 0.272 81 R C 0.121 176.415 176.300 -0.010 0.000 1.012 81 R CA 0.399 56.494 56.100 -0.008 0.000 1.171 81 R CB 0.154 30.450 30.300 -0.007 0.000 1.086 81 R HN 0.690 nan 8.270 nan 0.000 0.489 82 M N 0.451 120.045 119.600 -0.010 0.000 2.472 82 M HA 0.249 4.729 4.480 -0.000 0.000 0.331 82 M C 0.602 176.894 176.300 -0.014 0.000 1.170 82 M CA -0.059 55.233 55.300 -0.013 0.000 1.009 82 M CB 1.725 34.317 32.600 -0.012 0.000 1.672 82 M HN 0.821 nan 8.290 nan 0.000 0.453 83 G N 2.551 111.341 108.800 -0.016 0.000 2.323 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.292 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.292 83 G C 0.334 175.225 174.900 -0.015 0.000 1.040 83 G CA 0.193 45.283 45.100 -0.017 0.000 0.942 83 G HN 0.634 nan 8.290 nan 0.000 0.506 84 K N 0.256 120.647 120.400 -0.014 0.000 2.699 84 K HA 0.485 4.805 4.320 -0.000 0.000 0.210 84 K C 0.956 177.550 176.600 -0.011 0.000 1.076 84 K CA 0.501 56.781 56.287 -0.011 0.000 1.109 84 K CB 0.337 32.831 32.500 -0.010 0.000 0.862 84 K HN 1.645 nan 8.250 nan 0.000 0.470 85 G N 1.418 110.210 108.800 -0.013 0.000 2.525 85 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.685 85 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.685 85 G C -0.999 173.891 174.900 -0.017 0.000 1.285 85 G CA -1.101 43.991 45.100 -0.013 0.000 0.849 85 G HN 0.107 nan 8.290 nan 0.000 0.653 86 K N 0.373 120.763 120.400 -0.017 0.000 2.402 86 K HA 0.515 4.835 4.320 -0.000 0.000 0.265 86 K C 1.646 178.227 176.600 -0.032 0.000 0.978 86 K CA 1.377 57.650 56.287 -0.023 0.000 0.913 86 K CB 0.031 32.520 32.500 -0.017 0.000 0.954 86 K HN 1.247 nan 8.250 nan 0.000 0.511 87 G N 1.167 109.940 108.800 -0.046 0.000 2.597 87 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.194 87 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.194 87 G C -0.729 174.132 174.900 -0.065 0.000 1.625 87 G CA -0.016 45.049 45.100 -0.059 0.000 1.050 87 G HN 0.776 nan 8.290 nan 0.000 0.531 88 N N -1.785 116.860 118.700 -0.093 0.000 2.455 88 N HA 0.286 5.026 4.740 -0.000 0.000 0.285 88 N C -0.783 174.632 175.510 -0.159 0.000 1.080 88 N CA -0.785 52.207 53.050 -0.096 0.000 0.932 88 N CB 2.013 40.461 38.487 -0.064 0.000 1.610 88 N HN 0.258 nan 8.380 nan 0.000 0.493 89 V N 2.470 122.273 119.914 -0.185 0.000 2.644 89 V HA -0.098 4.022 4.120 -0.000 0.000 0.303 89 V C 1.030 176.955 176.094 -0.281 0.000 1.058 89 V CA 0.947 63.062 62.300 -0.309 0.000 1.228 89 V CB 0.537 32.188 31.823 -0.287 0.000 0.861 89 V HN 0.833 nan 8.190 nan 0.000 0.484 90 E N 3.866 123.821 120.200 -0.408 0.000 2.175 90 E HA 0.221 4.571 4.350 -0.000 0.000 0.193 90 E C 0.468 176.945 176.600 -0.204 0.000 0.962 90 E CA 0.668 56.906 56.400 -0.270 0.000 0.981 90 E CB 0.205 29.738 29.700 -0.277 0.000 1.093 90 E HN 0.783 nan 8.360 nan 0.000 0.483 91 Y N -3.140 117.031 120.300 -0.215 0.000 3.012 91 Y HA 0.708 5.258 4.550 -0.000 0.000 0.324 91 Y C -1.012 174.645 175.900 -0.404 0.000 1.342 91 Y CA -1.547 56.468 58.100 -0.143 0.000 1.076 91 Y CB 0.526 38.967 38.460 -0.032 0.000 1.372 91 Y HN -0.129 nan 8.280 nan 0.000 0.688 92 W N 0.630 122.144 121.300 0.357 0.000 2.802 92 W HA 0.602 5.262 4.660 -0.000 0.000 0.331 92 W C -1.477 175.156 176.519 0.189 0.000 1.021 92 W CA -0.725 56.723 57.345 0.173 0.000 1.259 92 W CB 1.841 31.313 29.460 0.020 0.000 1.323 92 W HN 0.413 nan 8.180 nan 0.000 0.432 93 V N 3.176 123.312 119.914 0.369 0.000 2.743 93 V HA 0.819 4.939 4.120 -0.000 0.000 0.301 93 V C -0.141 176.049 176.094 0.160 0.000 1.057 93 V CA -0.665 61.776 62.300 0.235 0.000 1.006 93 V CB 1.671 33.637 31.823 0.237 0.000 1.024 93 V HN 0.543 nan 8.190 nan 0.000 0.473 94 A N 6.029 128.905 122.820 0.093 0.000 2.399 94 A HA 0.603 4.923 4.320 -0.000 0.000 0.327 94 A C -0.829 176.796 177.584 0.068 0.000 1.367 94 A CA -0.586 51.493 52.037 0.069 0.000 0.842 94 A CB 0.243 19.255 19.000 0.021 0.000 1.142 94 A HN 0.649 nan 8.150 nan 0.000 0.495 95 L N 3.567 124.838 121.223 0.081 0.000 2.615 95 L HA 0.212 4.552 4.340 -0.000 0.000 0.271 95 L C 0.336 177.238 176.870 0.054 0.000 1.183 95 L CA 0.807 55.687 54.840 0.067 0.000 0.933 95 L CB -0.641 41.460 42.059 0.071 0.000 1.199 95 L HN 0.655 nan 8.230 nan 0.000 0.487 96 I N 2.170 122.766 120.570 0.044 0.000 3.042 96 I HA 0.750 4.920 4.170 -0.000 0.000 0.310 96 I C -0.843 175.292 176.117 0.030 0.000 1.117 96 I CA -0.712 60.609 61.300 0.035 0.000 1.003 96 I CB 2.237 40.256 38.000 0.032 0.000 1.228 96 I HN 0.617 nan 8.210 nan 0.000 0.443 97 Q N 1.893 121.708 119.800 0.025 0.000 2.626 97 Q HA 0.607 4.947 4.340 -0.000 0.000 0.300 97 Q C -3.082 172.927 176.000 0.016 0.000 0.988 97 Q CA -2.173 53.643 55.803 0.021 0.000 0.761 97 Q CB 0.751 29.502 28.738 0.020 0.000 1.494 97 Q HN 0.381 nan 8.270 nan 0.000 0.439 98 P HA 0.067 nan 4.420 nan 0.000 0.261 98 P C 0.057 177.360 177.300 0.006 0.000 1.165 98 P CA 2.382 65.488 63.100 0.011 0.000 0.759 98 P CB -0.121 31.585 31.700 0.010 0.000 0.772 99 G N 1.616 110.417 108.800 0.002 0.000 2.473 99 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.289 99 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.289 99 G C -0.427 174.469 174.900 -0.007 0.000 1.084 99 G CA -0.405 44.692 45.100 -0.006 0.000 1.215 99 G HN 0.493 nan 8.290 nan 0.000 0.527 100 K N 0.584 120.980 120.400 -0.008 0.000 2.471 100 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 100 K C 0.257 176.846 176.600 -0.018 0.000 0.938 100 K CA -1.005 55.278 56.287 -0.007 0.000 0.796 100 K CB 1.928 34.431 32.500 0.004 0.000 1.161 100 K HN 0.618 nan 8.250 nan 0.000 0.425 101 V N 7.741 127.643 119.914 -0.021 0.000 2.220 101 V HA 0.020 4.140 4.120 -0.000 0.000 0.236 101 V C 1.355 177.427 176.094 -0.035 0.000 1.314 101 V CA 0.400 62.683 62.300 -0.028 0.000 1.349 101 V CB -1.052 30.764 31.823 -0.011 0.000 1.428 101 V HN 0.697 nan 8.190 nan 0.000 0.495 102 L N 4.900 126.103 121.223 -0.033 0.000 2.017 102 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 102 L C 0.541 177.228 176.870 -0.306 0.000 1.073 102 L CA 1.691 56.477 54.840 -0.090 0.000 0.745 102 L CB -0.392 41.746 42.059 0.132 0.000 0.894 102 L HN 0.540 nan 8.230 nan 0.000 0.432 103 Y N -1.963 118.318 120.300 -0.032 0.000 2.818 103 Y HA 0.543 5.093 4.550 -0.000 0.000 0.322 103 Y C -0.604 175.363 175.900 0.112 0.000 1.323 103 Y CA -1.218 56.934 58.100 0.087 0.000 1.090 103 Y CB 1.513 40.066 38.460 0.155 0.000 1.328 103 Y HN -0.154 nan 8.280 nan 0.000 0.482 104 E N 0.752 121.306 120.200 0.590 0.000 2.378 104 E HA 0.540 4.890 4.350 -0.000 0.000 0.283 104 E C -1.675 175.496 176.600 0.950 0.000 0.979 104 E CA -0.633 56.130 56.400 0.604 0.000 0.795 104 E CB 2.825 32.748 29.700 0.372 0.000 1.221 104 E HN 0.513 nan 8.360 nan 0.000 0.428 105 M N 1.356 121.473 119.600 0.861 0.000 2.575 105 M HA 0.336 4.816 4.480 -0.000 0.000 0.284 105 M C -1.113 175.659 176.300 0.787 0.000 1.253 105 M CA -0.144 55.654 55.300 0.831 0.000 0.861 105 M CB 2.024 34.994 32.600 0.616 0.000 1.733 105 M HN 0.659 nan 8.290 nan 0.000 0.462 106 D N -0.316 120.486 120.400 0.670 0.000 1.756 106 D HA 0.114 4.754 4.640 -0.000 0.000 0.648 106 D C 0.928 177.457 176.300 0.381 0.000 0.769 106 D CA 0.641 54.928 54.000 0.478 0.000 1.133 106 D CB 0.105 41.108 40.800 0.337 0.000 1.444 106 D HN 0.739 nan 8.370 nan 0.000 0.482 107 G N 0.982 109.974 108.800 0.320 0.000 3.332 107 G HA2 0.420 4.380 3.960 -0.000 0.000 0.242 107 G HA3 0.420 4.380 3.960 -0.000 0.000 0.242 107 G C -0.029 174.964 174.900 0.155 0.000 1.276 107 G CA 0.349 45.568 45.100 0.199 0.000 0.988 107 G HN 0.161 nan 8.290 nan 0.000 0.517 108 V N -0.723 119.310 119.914 0.199 0.000 3.147 108 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 108 V C -2.261 173.907 176.094 0.124 0.000 1.209 108 V CA -1.731 60.636 62.300 0.112 0.000 1.023 108 V CB 2.939 34.784 31.823 0.037 0.000 1.059 108 V HN 0.008 nan 8.190 nan 0.000 0.435 109 P HA 0.059 nan 4.420 nan 0.000 0.269 109 P C 0.371 177.615 177.300 -0.094 0.000 1.205 109 P CA 0.161 63.275 63.100 0.023 0.000 0.780 109 P CB 0.440 32.128 31.700 -0.020 0.000 0.858 110 E N 1.784 121.971 120.200 -0.020 0.000 2.051 110 E HA -0.176 4.174 4.350 -0.000 0.000 0.189 110 E C 1.557 177.987 176.600 -0.282 0.000 0.979 110 E CA 1.113 57.402 56.400 -0.185 0.000 0.803 110 E CB -0.555 29.296 29.700 0.251 0.000 0.761 110 E HN 0.492 nan 8.360 nan 0.000 0.451 111 E N 0.969 121.081 120.200 -0.146 0.000 2.267 111 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 111 E C 1.824 178.301 176.600 -0.205 0.000 0.998 111 E CA 0.356 56.660 56.400 -0.160 0.000 0.830 111 E CB -0.064 29.582 29.700 -0.090 0.000 0.751 111 E HN 0.146 nan 8.360 nan 0.000 0.491 112 L N -0.583 120.514 121.223 -0.212 0.000 2.145 112 L HA 0.120 4.460 4.340 -0.000 0.000 0.201 112 L C 2.080 178.786 176.870 -0.273 0.000 1.075 112 L CA 1.585 56.303 54.840 -0.204 0.000 0.773 112 L CB -1.112 40.854 42.059 -0.155 0.000 0.936 112 L HN 0.210 nan 8.230 nan 0.000 0.451 113 A N 0.384 122.977 122.820 -0.377 0.000 1.997 113 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 113 A C 2.275 179.787 177.584 -0.119 0.000 1.172 113 A CA 2.039 53.854 52.037 -0.369 0.000 0.645 113 A CB -0.554 18.040 19.000 -0.676 0.000 0.813 113 A HN 0.472 nan 8.150 nan 0.000 0.454 114 R N -0.328 119.941 120.500 -0.386 0.000 2.064 114 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 114 R C 1.478 177.664 176.300 -0.191 0.000 1.144 114 R CA 1.431 57.198 56.100 -0.556 0.000 0.932 114 R CB -0.199 29.721 30.300 -0.632 0.000 0.833 114 R HN 0.361 nan 8.270 nan 0.000 0.429 115 E N -0.353 119.736 120.200 -0.186 0.000 2.330 115 E HA 0.077 4.427 4.350 -0.000 0.000 0.210 115 E C -0.204 176.322 176.600 -0.124 0.000 1.256 115 E CA 0.224 56.553 56.400 -0.117 0.000 1.346 115 E CB 0.536 30.170 29.700 -0.110 0.000 1.308 115 E HN 0.437 nan 8.360 nan 0.000 0.441 116 A N -0.776 121.951 122.820 -0.154 0.000 1.933 116 A HA 0.139 4.459 4.320 -0.000 0.000 0.198 116 A C 1.260 178.699 177.584 -0.242 0.000 1.617 116 A CA -0.149 51.734 52.037 -0.257 0.000 1.039 116 A CB -0.078 18.663 19.000 -0.431 0.000 1.066 116 A HN 0.182 nan 8.150 nan 0.000 0.484 117 F N 0.978 120.951 119.950 0.038 0.000 2.387 117 F HA 0.168 4.695 4.527 0.000 0.000 0.294 117 F C 2.054 177.859 175.800 0.007 0.000 1.093 117 F CA 1.134 59.147 58.000 0.023 0.000 1.420 117 F CB -0.060 39.024 39.000 0.141 0.000 1.086 117 F HN 0.176 nan 8.300 nan 0.000 0.531 118 K N 0.992 121.504 120.400 0.187 0.000 2.113 118 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 118 K C 1.141 177.771 176.600 0.049 0.000 1.047 118 K CA 1.222 57.568 56.287 0.098 0.000 0.928 118 K CB -0.363 32.161 32.500 0.040 0.000 0.716 118 K HN 0.258 nan 8.250 nan 0.000 0.446 119 L N 0.218 121.451 121.223 0.017 0.000 2.939 119 L HA 0.120 4.460 4.340 -0.000 0.000 0.239 119 L C 0.817 177.682 176.870 -0.008 0.000 1.325 119 L CA 0.010 54.846 54.840 -0.007 0.000 1.170 119 L CB 0.146 42.185 42.059 -0.033 0.000 1.538 119 L HN 0.305 nan 8.230 nan 0.000 0.452 120 A N -0.899 121.930 122.820 0.015 0.000 1.792 120 A HA 0.292 4.612 4.320 -0.000 0.000 0.189 120 A C 1.916 179.508 177.584 0.012 0.000 1.926 120 A CA 0.578 52.610 52.037 -0.007 0.000 1.493 120 A CB -0.324 18.650 19.000 -0.044 0.000 1.554 120 A HN 0.233 nan 8.150 nan 0.000 0.340 121 A N 0.501 123.350 122.820 0.048 0.000 2.186 121 A HA 0.291 4.611 4.320 -0.000 0.000 0.219 121 A C 2.094 179.701 177.584 0.039 0.000 1.159 121 A CA 2.141 54.209 52.037 0.052 0.000 0.680 121 A CB -0.622 18.424 19.000 0.076 0.000 0.787 121 A HN 1.301 nan 8.150 nan 0.000 0.467 122 A N 0.280 123.117 122.820 0.029 0.000 1.861 122 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 122 A C 1.963 179.557 177.584 0.017 0.000 1.199 122 A CA 1.223 53.272 52.037 0.020 0.000 0.613 122 A CB -0.294 18.715 19.000 0.014 0.000 0.846 122 A HN 0.336 nan 8.150 nan 0.000 0.446 123 K N 0.263 120.671 120.400 0.014 0.000 2.281 123 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 123 K C 0.365 176.979 176.600 0.023 0.000 1.046 123 K CA 0.381 56.676 56.287 0.014 0.000 0.938 123 K CB -0.751 31.757 32.500 0.013 0.000 0.737 123 K HN 0.441 nan 8.250 nan 0.000 0.458 124 L N 2.371 123.614 121.223 0.033 0.000 2.319 124 L HA 0.073 4.413 4.340 -0.000 0.000 0.280 124 L C -1.348 175.542 176.870 0.033 0.000 1.099 124 L CA -1.514 53.354 54.840 0.046 0.000 0.828 124 L CB 0.835 42.935 42.059 0.068 0.000 1.150 124 L HN -0.137 nan 8.230 nan 0.000 0.442 125 P HA -0.042 nan 4.420 nan 0.000 0.221 125 P C -0.061 177.252 177.300 0.022 0.000 1.150 125 P CA 0.888 63.998 63.100 0.016 0.000 0.800 125 P CB 0.260 31.964 31.700 0.007 0.000 0.787 126 I N -0.105 120.484 120.570 0.032 0.000 2.612 126 I HA 0.088 4.258 4.170 -0.000 0.000 0.295 126 I C 0.841 176.978 176.117 0.035 0.000 1.011 126 I CA -0.826 60.494 61.300 0.032 0.000 1.326 126 I CB 0.435 38.458 38.000 0.037 0.000 1.427 126 I HN -0.187 nan 8.210 nan 0.000 0.537 127 K N 3.079 123.498 120.400 0.031 0.000 2.220 127 K HA 0.338 4.658 4.320 -0.000 0.000 0.283 127 K C -0.310 176.311 176.600 0.035 0.000 1.098 127 K CA -0.513 55.793 56.287 0.032 0.000 0.928 127 K CB -0.547 31.969 32.500 0.027 0.000 1.214 127 K HN 0.724 nan 8.250 nan 0.000 0.442 128 T N -0.355 114.224 114.554 0.041 0.000 2.902 128 T HA 0.316 4.666 4.350 -0.000 0.000 0.280 128 T C 0.117 174.847 174.700 0.051 0.000 0.992 128 T CA -0.646 61.477 62.100 0.039 0.000 1.015 128 T CB 1.836 70.726 68.868 0.037 0.000 1.044 128 T HN 0.468 nan 8.240 nan 0.000 0.520 129 T N -0.166 114.416 114.554 0.045 0.000 2.864 129 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 129 T C -1.625 173.139 174.700 0.106 0.000 1.082 129 T CA -0.825 61.328 62.100 0.088 0.000 1.009 129 T CB 1.134 70.046 68.868 0.075 0.000 1.234 129 T HN 0.548 nan 8.240 nan 0.000 0.526 130 F N 2.040 122.007 119.950 0.028 0.000 2.399 130 F HA 0.691 5.218 4.527 -0.000 0.000 0.328 130 F C -0.032 175.803 175.800 0.059 0.000 1.084 130 F CA 0.093 58.125 58.000 0.052 0.000 1.053 130 F CB 1.120 40.184 39.000 0.106 0.000 1.209 130 F HN 0.468 nan 8.300 nan 0.000 0.502 131 V N -0.371 119.347 119.914 -0.327 0.000 3.080 131 V HA 0.824 4.944 4.120 -0.000 0.000 0.311 131 V C -0.625 175.421 176.094 -0.081 0.000 1.389 131 V CA -0.395 61.845 62.300 -0.101 0.000 1.049 131 V CB 1.227 32.968 31.823 -0.137 0.000 1.078 131 V HN 0.911 nan 8.190 nan 0.000 0.468 132 T N -3.062 111.477 114.554 -0.025 0.000 2.742 132 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 132 T C 0.450 175.070 174.700 -0.134 0.000 1.025 132 T CA 0.029 62.108 62.100 -0.035 0.000 1.020 132 T CB 2.364 71.264 68.868 0.052 0.000 1.317 132 T HN 0.902 nan 8.240 nan 0.000 0.538 133 K N 0.386 120.673 120.400 -0.188 0.000 1.995 133 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 133 K C -0.371 176.150 176.600 -0.132 0.000 1.041 133 K CA 1.307 57.478 56.287 -0.192 0.000 0.942 133 K CB -0.696 31.669 32.500 -0.226 0.000 0.731 133 K HN 0.904 nan 8.250 nan 0.000 0.439 134 T N -0.190 114.303 114.554 -0.100 0.000 0.542 134 T HA -0.108 4.242 4.350 -0.000 0.000 0.774 134 T C 0.270 174.922 174.700 -0.081 0.000 0.992 134 T CA 0.304 62.361 62.100 -0.071 0.000 4.076 134 T CB -0.368 68.468 68.868 -0.055 0.000 2.303 134 T HN 0.085 nan 8.240 nan 0.000 0.398 135 V N 2.846 122.721 119.914 -0.065 0.000 3.623 135 V HA 0.314 4.434 4.120 -0.000 0.000 0.274 135 V C 0.721 176.778 176.094 -0.063 0.000 1.244 135 V CA 1.245 63.505 62.300 -0.066 0.000 1.182 135 V CB -1.096 30.696 31.823 -0.051 0.000 0.925 135 V HN 0.783 nan 8.190 nan 0.000 0.462 136 M N 0.000 119.563 119.600 -0.061 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 136 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411