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 3a3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKGIVQGAG IIKKISKNDD TQRHGITFPK DILESVEKGT VMLVNGCSLT DATA SEQUENCE VVRISGDVVY FDIDQAINTT TFRELEVGNK VNLEVRPEFG SLXGKGALTG DATA SEQUENCE NIKGVATVDN ITEEEXRLKV YIKIPKDLXX XXXXEDHIGI NGVSHSIEEI DATA SEQUENCE SDDIIFINYP KNLSITTNLG TLEKGSDVNV ETL 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 0.000 176.117 176.300 -0.304 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 F N 0.987 120.940 119.950 0.004 0.000 2.598 2 F HA 0.562 5.096 4.527 0.011 0.000 0.327 2 F C 1.333 177.138 175.800 0.008 0.000 1.057 2 F CA -0.652 57.352 58.000 0.006 0.000 0.957 2 F CB 1.775 40.780 39.000 0.008 0.000 1.278 2 F HN 0.498 nan 8.300 nan 0.000 0.484 3 K N 0.437 120.958 120.400 0.201 0.000 2.361 3 K HA 0.224 4.550 4.320 0.010 0.000 0.196 3 K C 1.043 177.715 176.600 0.119 0.000 1.039 3 K CA 0.675 57.033 56.287 0.119 0.000 1.001 3 K CB 0.056 32.609 32.500 0.089 0.000 0.795 3 K HN 0.913 nan 8.250 nan 0.000 0.495 4 G N 1.652 110.531 108.800 0.131 0.000 2.176 4 G HA2 -0.257 3.710 3.960 0.010 0.000 0.252 4 G HA3 -0.257 3.710 3.960 0.010 0.000 0.252 4 G C -0.123 174.822 174.900 0.075 0.000 1.024 4 G CA -0.024 45.130 45.100 0.089 0.000 0.755 4 G HN 0.238 nan 8.290 nan 0.000 0.507 5 I N 0.762 121.374 120.570 0.070 0.000 2.382 5 I HA 0.320 4.496 4.170 0.010 0.000 0.285 5 I C 0.636 176.767 176.117 0.023 0.000 1.007 5 I CA -1.117 60.213 61.300 0.049 0.000 1.142 5 I CB 1.857 39.892 38.000 0.057 0.000 1.289 5 I HN -0.101 nan 8.210 nan 0.000 0.453 6 V N 7.019 126.926 119.914 -0.012 0.000 2.585 6 V HA -0.001 4.125 4.120 0.010 0.000 0.296 6 V C 0.999 177.072 176.094 -0.036 0.000 1.035 6 V CA 0.360 62.635 62.300 -0.042 0.000 1.084 6 V CB 1.039 32.815 31.823 -0.078 0.000 0.953 6 V HN 0.801 nan 8.190 nan 0.000 0.483 7 Q N 2.951 122.727 119.800 -0.039 0.000 2.402 7 Q HA 0.366 4.712 4.340 0.010 0.000 0.206 7 Q C 0.858 176.822 176.000 -0.059 0.000 0.919 7 Q CA 0.641 56.425 55.803 -0.032 0.000 0.923 7 Q CB 0.896 29.627 28.738 -0.010 0.000 1.048 7 Q HN 0.971 nan 8.270 nan 0.000 0.515 8 G N -0.363 108.379 108.800 -0.097 0.000 2.441 8 G HA2 0.583 4.549 3.960 0.010 0.000 0.294 8 G HA3 0.583 4.549 3.960 0.010 0.000 0.294 8 G C -2.027 172.781 174.900 -0.154 0.000 1.393 8 G CA -0.342 44.688 45.100 -0.117 0.000 0.796 8 G HN 0.060 nan 8.290 nan 0.000 0.494 9 A N -0.903 121.830 122.820 -0.144 0.000 2.342 9 A HA 0.941 5.268 4.320 0.010 0.000 0.323 9 A C 0.400 177.888 177.584 -0.160 0.000 1.125 9 A CA 0.135 52.089 52.037 -0.139 0.000 0.785 9 A CB 1.505 20.450 19.000 -0.093 0.000 1.221 9 A HN 1.930 nan 8.150 nan 0.000 0.463 10 G N 0.526 109.230 108.800 -0.160 0.000 2.471 10 G HA2 0.593 4.559 3.960 0.010 0.000 0.332 10 G HA3 0.593 4.559 3.960 0.010 0.000 0.332 10 G C -0.740 174.163 174.900 0.005 0.000 1.176 10 G CA -0.494 44.556 45.100 -0.083 0.000 0.949 10 G HN 0.508 nan 8.290 nan 0.000 0.488 11 I N 1.230 121.832 120.570 0.054 0.000 2.436 11 I HA 0.298 4.474 4.170 0.010 0.000 0.289 11 I C 0.213 176.369 176.117 0.065 0.000 1.010 11 I CA -0.896 60.430 61.300 0.043 0.000 1.098 11 I CB 1.592 39.608 38.000 0.025 0.000 1.266 11 I HN 0.332 nan 8.210 nan 0.000 0.434 12 I N 5.947 126.553 120.570 0.060 0.000 2.587 12 I HA -0.007 4.169 4.170 0.010 0.000 0.284 12 I C 1.416 177.540 176.117 0.012 0.000 1.134 12 I CA 0.300 61.633 61.300 0.056 0.000 1.410 12 I CB 0.673 38.704 38.000 0.052 0.000 1.392 12 I HN 0.671 nan 8.210 nan 0.000 0.545 13 K N 5.651 126.045 120.400 -0.010 0.000 2.276 13 K HA 0.191 4.517 4.320 0.010 0.000 0.198 13 K C -0.049 176.538 176.600 -0.023 0.000 1.052 13 K CA 0.672 56.946 56.287 -0.021 0.000 0.984 13 K CB 0.534 33.009 32.500 -0.042 0.000 0.836 13 K HN 0.497 nan 8.250 nan 0.000 0.490 14 K N 0.483 120.861 120.400 -0.037 0.000 2.542 14 K HA 0.408 4.734 4.320 0.010 0.000 0.259 14 K C -1.406 175.158 176.600 -0.061 0.000 0.932 14 K CA -0.497 55.783 56.287 -0.011 0.000 0.820 14 K CB 2.584 35.126 32.500 0.069 0.000 1.345 14 K HN -0.074 nan 8.250 nan 0.000 0.432 15 I N 1.546 122.067 120.570 -0.082 0.000 2.439 15 I HA 0.226 4.403 4.170 0.010 0.000 0.285 15 I C -0.658 175.445 176.117 -0.024 0.000 1.021 15 I CA -0.658 60.548 61.300 -0.156 0.000 1.091 15 I CB 2.176 39.996 38.000 -0.300 0.000 1.242 15 I HN 0.431 nan 8.210 nan 0.000 0.439 16 S N 6.045 121.773 115.700 0.046 0.000 2.438 16 S HA 0.374 4.850 4.470 0.010 0.000 0.293 16 S C -0.280 174.361 174.600 0.067 0.000 1.141 16 S CA -0.696 57.539 58.200 0.059 0.000 1.080 16 S CB 0.594 63.837 63.200 0.072 0.000 0.978 16 S HN 0.399 nan 8.310 nan 0.000 0.479 17 K N 3.775 124.203 120.400 0.048 0.000 2.389 17 K HA 0.354 4.680 4.320 0.010 0.000 0.261 17 K C -0.223 176.403 176.600 0.043 0.000 1.014 17 K CA -0.627 55.692 56.287 0.054 0.000 0.920 17 K CB 0.779 33.306 32.500 0.045 0.000 1.149 17 K HN 0.512 nan 8.250 nan 0.000 0.444 18 N N 1.402 120.130 118.700 0.046 0.000 2.867 18 N HA 0.158 4.904 4.740 0.010 0.000 0.326 18 N C -0.810 174.719 175.510 0.032 0.000 1.355 18 N CA -0.467 52.602 53.050 0.033 0.000 0.830 18 N CB 0.526 39.031 38.487 0.029 0.000 1.152 18 N HN 0.437 nan 8.380 nan 0.000 0.569 19 D N 0.366 120.781 120.400 0.025 0.000 2.435 19 D HA 0.162 4.808 4.640 0.010 0.000 0.230 19 D C -0.817 175.498 176.300 0.025 0.000 1.215 19 D CA -0.263 53.751 54.000 0.023 0.000 0.947 19 D CB -0.476 40.334 40.800 0.017 0.000 1.048 19 D HN 0.217 nan 8.370 nan 0.000 0.512 20 D N 1.125 121.544 120.400 0.031 0.000 2.948 20 D HA -0.190 4.456 4.640 0.010 0.000 0.209 20 D C -0.521 175.798 176.300 0.033 0.000 1.239 20 D CA 1.029 55.051 54.000 0.036 0.000 0.604 20 D CB -0.535 40.287 40.800 0.035 0.000 0.987 20 D HN 0.331 nan 8.370 nan 0.000 0.394 21 T N 0.633 115.209 114.554 0.035 0.000 2.908 21 T HA 0.560 4.916 4.350 0.010 0.000 0.290 21 T C 0.015 174.752 174.700 0.061 0.000 1.034 21 T CA -0.785 61.336 62.100 0.035 0.000 1.010 21 T CB 2.188 71.071 68.868 0.025 0.000 1.068 21 T HN -0.047 nan 8.240 nan 0.000 0.481 22 Q N 0.985 120.833 119.800 0.079 0.000 2.372 22 Q HA 0.521 4.867 4.340 0.010 0.000 0.273 22 Q C -0.856 175.256 176.000 0.186 0.000 1.078 22 Q CA -0.881 55.017 55.803 0.157 0.000 0.806 22 Q CB 3.018 31.920 28.738 0.273 0.000 1.332 22 Q HN 0.416 nan 8.270 nan 0.000 0.435 23 R N 1.519 122.153 120.500 0.223 0.000 2.338 23 R HA 0.403 4.749 4.340 0.010 0.000 0.317 23 R C -1.328 175.203 176.300 0.384 0.000 0.968 23 R CA -0.436 55.817 56.100 0.255 0.000 0.849 23 R CB 0.691 31.095 30.300 0.174 0.000 1.128 23 R HN 0.593 nan 8.270 nan 0.000 0.448 24 H N 1.518 120.682 119.070 0.158 0.000 2.466 24 H HA 0.389 4.952 4.556 0.010 0.000 0.338 24 H C -0.113 175.272 175.328 0.094 0.000 1.091 24 H CA -0.511 55.622 56.048 0.141 0.000 1.207 24 H CB 2.200 32.041 29.762 0.132 0.000 1.466 24 H HN 0.837 nan 8.280 nan 0.000 0.493 25 G N 3.226 112.017 108.800 -0.015 0.000 2.370 25 G HA2 0.541 4.508 3.960 0.010 0.000 0.317 25 G HA3 0.541 4.508 3.960 0.010 0.000 0.317 25 G C -0.652 174.123 174.900 -0.207 0.000 1.162 25 G CA -0.504 44.266 45.100 -0.550 0.000 0.922 25 G HN 0.580 nan 8.290 nan 0.000 0.454 26 I N 1.959 122.453 120.570 -0.126 0.000 2.418 26 I HA 0.199 4.376 4.170 0.010 0.000 0.287 26 I C 0.165 176.376 176.117 0.157 0.000 1.008 26 I CA -0.637 60.745 61.300 0.137 0.000 1.104 26 I CB 2.270 40.533 38.000 0.438 0.000 1.264 26 I HN 0.270 nan 8.210 nan 0.000 0.438 27 T N 6.087 120.723 114.554 0.136 0.000 2.853 27 T HA 0.241 4.598 4.350 0.010 0.000 0.298 27 T C -0.361 174.550 174.700 0.351 0.000 0.978 27 T CA 0.369 62.566 62.100 0.162 0.000 1.152 27 T CB -0.073 68.843 68.868 0.081 0.000 0.914 27 T HN 0.081 nan 8.240 nan 0.000 0.539 28 F N 4.902 124.855 119.950 0.004 0.000 2.458 28 F HA 0.447 4.981 4.527 0.010 0.000 0.330 28 F C -1.734 174.075 175.800 0.015 0.000 1.082 28 F CA -2.942 55.071 58.000 0.022 0.000 0.995 28 F CB 0.928 39.948 39.000 0.033 0.000 1.170 28 F HN 0.338 nan 8.300 nan 0.000 0.478 29 P HA 0.024 nan 4.420 nan 0.000 0.269 29 P C 0.575 177.935 177.300 0.099 0.000 1.209 29 P CA -0.263 62.872 63.100 0.059 0.000 0.776 29 P CB 0.979 32.673 31.700 -0.010 0.000 0.876 30 K N 2.258 122.703 120.400 0.075 0.000 2.063 30 K HA -0.194 4.133 4.320 0.010 0.000 0.208 30 K C 1.310 177.957 176.600 0.078 0.000 1.048 30 K CA 2.244 58.577 56.287 0.076 0.000 0.928 30 K CB -0.546 31.985 32.500 0.051 0.000 0.713 30 K HN 0.577 nan 8.250 nan 0.000 0.442 31 D N 0.315 120.751 120.400 0.059 0.000 2.144 31 D HA -0.185 4.462 4.640 0.010 0.000 0.199 31 D C 2.087 178.431 176.300 0.074 0.000 0.984 31 D CA 1.170 55.203 54.000 0.055 0.000 0.834 31 D CB -0.584 40.238 40.800 0.037 0.000 0.955 31 D HN 0.340 nan 8.370 nan 0.000 0.465 32 I N -0.151 120.470 120.570 0.085 0.000 2.333 32 I HA -0.130 4.046 4.170 0.010 0.000 0.246 32 I C 2.506 178.783 176.117 0.266 0.000 1.106 32 I CA 0.247 61.626 61.300 0.132 0.000 1.411 32 I CB -0.191 37.822 38.000 0.021 0.000 1.082 32 I HN -0.026 nan 8.210 nan 0.000 0.420 33 L N 1.776 123.186 121.223 0.312 0.000 2.013 33 L HA -0.267 4.079 4.340 0.010 0.000 0.212 33 L C 2.531 179.475 176.870 0.124 0.000 1.073 33 L CA 2.255 57.250 54.840 0.258 0.000 0.753 33 L CB -0.711 41.460 42.059 0.186 0.000 0.890 33 L HN 0.444 nan 8.230 nan 0.000 0.432 34 E N -1.350 118.910 120.200 0.100 0.000 2.358 34 E HA -0.127 4.230 4.350 0.010 0.000 0.195 34 E C 1.704 178.341 176.600 0.062 0.000 1.010 34 E CA 0.907 57.345 56.400 0.063 0.000 0.856 34 E CB -0.408 29.324 29.700 0.053 0.000 0.795 34 E HN 0.636 nan 8.360 nan 0.000 0.504 35 S N 0.482 116.232 115.700 0.083 0.000 2.575 35 S HA 0.092 4.568 4.470 0.010 0.000 0.215 35 S C 0.797 175.443 174.600 0.076 0.000 0.966 35 S CA -0.059 58.184 58.200 0.072 0.000 0.911 35 S CB -0.107 63.138 63.200 0.075 0.000 0.780 35 S HN 0.290 nan 8.310 nan 0.000 0.514 36 V N -0.611 119.355 119.914 0.087 0.000 3.019 36 V HA 0.886 5.012 4.120 0.010 0.000 0.317 36 V C -0.870 175.230 176.094 0.010 0.000 1.094 36 V CA -1.008 61.335 62.300 0.071 0.000 1.000 36 V CB 1.772 33.671 31.823 0.127 0.000 1.060 36 V HN 0.551 nan 8.190 nan 0.000 0.443 37 E N 0.697 120.891 120.200 -0.010 0.000 2.449 37 E HA 0.449 4.805 4.350 0.010 0.000 0.278 37 E C -1.383 175.180 176.600 -0.060 0.000 0.992 37 E CA -1.250 55.128 56.400 -0.036 0.000 0.807 37 E CB 1.877 31.567 29.700 -0.017 0.000 1.350 37 E HN 0.592 nan 8.360 nan 0.000 0.462 38 K N 0.032 120.390 120.400 -0.070 0.000 2.491 38 K HA 0.141 4.467 4.320 0.010 0.000 0.279 38 K C 0.711 177.284 176.600 -0.045 0.000 1.026 38 K CA 1.772 58.014 56.287 -0.075 0.000 1.070 38 K CB 0.263 32.723 32.500 -0.067 0.000 0.887 38 K HN 0.869 nan 8.250 nan 0.000 0.481 39 G N 2.439 111.215 108.800 -0.039 0.000 2.232 39 G HA2 -0.243 3.723 3.960 0.010 0.000 0.226 39 G HA3 -0.243 3.723 3.960 0.010 0.000 0.226 39 G C 0.317 175.231 174.900 0.024 0.000 0.996 39 G CA -0.029 45.068 45.100 -0.006 0.000 0.626 39 G HN 0.583 nan 8.290 nan 0.000 0.509 40 T N 1.384 115.955 114.554 0.028 0.000 2.908 40 T HA 0.408 4.764 4.350 0.010 0.000 0.301 40 T C 0.411 175.195 174.700 0.139 0.000 1.019 40 T CA 0.501 62.648 62.100 0.078 0.000 1.152 40 T CB 1.829 70.752 68.868 0.091 0.000 0.966 40 T HN 0.536 nan 8.240 nan 0.000 0.540 41 V N 6.505 126.520 119.914 0.167 0.000 2.347 41 V HA 0.583 4.709 4.120 0.010 0.000 0.280 41 V C 0.190 176.481 176.094 0.327 0.000 1.021 41 V CA -0.548 61.885 62.300 0.222 0.000 0.847 41 V CB 0.686 32.622 31.823 0.188 0.000 0.990 41 V HN 0.910 nan 8.190 nan 0.000 0.444 42 M N 4.528 124.294 119.600 0.277 0.000 2.779 42 M HA 0.732 5.218 4.480 0.010 0.000 0.277 42 M C -1.754 174.444 176.300 -0.170 0.000 1.284 42 M CA -0.955 54.469 55.300 0.207 0.000 0.801 42 M CB 2.365 35.126 32.600 0.269 0.000 1.712 42 M HN 0.187 nan 8.290 nan 0.000 0.453 43 L N 1.961 122.908 121.223 -0.460 0.000 2.275 43 L HA 0.673 5.019 4.340 0.010 0.000 0.288 43 L C -1.091 175.620 176.870 -0.265 0.000 1.046 43 L CA -1.057 53.492 54.840 -0.485 0.000 0.805 43 L CB 1.696 43.339 42.059 -0.692 0.000 1.193 43 L HN 0.484 nan 8.230 nan 0.000 0.426 44 V N 3.338 123.122 119.914 -0.216 0.000 2.407 44 V HA 0.270 4.396 4.120 0.010 0.000 0.291 44 V C 0.044 176.116 176.094 -0.038 0.000 1.018 44 V CA -0.700 61.515 62.300 -0.142 0.000 0.842 44 V CB 1.239 32.902 31.823 -0.266 0.000 0.996 44 V HN 0.863 nan 8.190 nan 0.000 0.426 45 N N 4.099 122.729 118.700 -0.117 0.000 2.721 45 N HA -0.225 4.521 4.740 0.010 0.000 0.249 45 N C 1.257 176.676 175.510 -0.151 0.000 1.072 45 N CA 1.709 54.657 53.050 -0.171 0.000 0.710 45 N CB -1.030 37.273 38.487 -0.307 0.000 0.993 45 N HN 1.517 nan 8.380 nan 0.000 0.547 46 G N -1.808 106.905 108.800 -0.146 0.000 2.179 46 G HA2 -0.345 3.621 3.960 0.010 0.000 0.260 46 G HA3 -0.345 3.621 3.960 0.010 0.000 0.260 46 G C 0.396 175.214 174.900 -0.136 0.000 0.977 46 G CA 0.477 45.490 45.100 -0.144 0.000 0.641 46 G HN 0.819 nan 8.290 nan 0.000 0.533 47 C N 2.185 121.432 119.300 -0.088 0.000 2.307 47 C HA 0.720 5.187 4.460 0.010 0.000 0.340 47 C C 1.193 176.112 174.990 -0.118 0.000 1.275 47 C CA 0.022 59.022 59.018 -0.030 0.000 1.811 47 C CB 0.258 28.100 27.740 0.171 0.000 2.372 47 C HN 0.544 nan 8.230 nan 0.000 0.531 48 S N 5.979 121.615 115.700 -0.108 0.000 2.515 48 S HA 0.409 4.886 4.470 0.010 0.000 0.285 48 S C -0.376 174.192 174.600 -0.053 0.000 1.265 48 S CA 0.147 58.298 58.200 -0.082 0.000 1.079 48 S CB -0.162 63.054 63.200 0.026 0.000 0.877 48 S HN 0.633 nan 8.310 nan 0.000 0.493 49 L N 2.640 123.834 121.223 -0.048 0.000 2.424 49 L HA 0.519 4.865 4.340 0.010 0.000 0.258 49 L C -0.296 176.713 176.870 0.232 0.000 0.995 49 L CA -0.833 54.007 54.840 -0.001 0.000 0.821 49 L CB 2.524 44.424 42.059 -0.265 0.000 1.383 49 L HN 0.382 nan 8.230 nan 0.000 0.410 50 T N 0.939 115.658 114.554 0.275 0.000 2.771 50 T HA 0.373 4.730 4.350 0.010 0.000 0.281 50 T C -0.097 174.685 174.700 0.137 0.000 0.982 50 T CA -0.469 61.757 62.100 0.209 0.000 0.978 50 T CB 1.871 70.797 68.868 0.096 0.000 0.930 50 T HN 0.190 nan 8.240 nan 0.000 0.447 51 V N 4.644 124.525 119.914 -0.055 0.000 2.493 51 V HA 0.009 4.135 4.120 0.010 0.000 0.292 51 V C 1.633 177.586 176.094 -0.235 0.000 1.016 51 V CA 0.316 62.355 62.300 -0.434 0.000 1.097 51 V CB 0.492 32.102 31.823 -0.355 0.000 0.947 51 V HN 0.899 nan 8.190 nan 0.000 0.479 52 V N 2.892 122.658 119.914 -0.245 0.000 2.949 52 V HA 0.352 4.478 4.120 0.010 0.000 0.245 52 V C 0.632 176.649 176.094 -0.129 0.000 1.086 52 V CA 0.787 63.010 62.300 -0.129 0.000 1.097 52 V CB -0.338 31.437 31.823 -0.080 0.000 0.762 52 V HN 0.947 nan 8.190 nan 0.000 0.470 53 R N -0.254 120.164 120.500 -0.136 0.000 2.664 53 R HA 0.708 5.054 4.340 0.010 0.000 0.266 53 R C -1.996 174.287 176.300 -0.029 0.000 1.046 53 R CA -0.795 55.245 56.100 -0.101 0.000 0.885 53 R CB 1.352 31.550 30.300 -0.170 0.000 1.254 53 R HN 0.181 nan 8.270 nan 0.000 0.465 54 I N 1.651 122.197 120.570 -0.041 0.000 2.498 54 I HA 0.410 4.586 4.170 0.010 0.000 0.290 54 I C -0.740 175.388 176.117 0.018 0.000 1.032 54 I CA -0.951 60.330 61.300 -0.031 0.000 1.073 54 I CB 2.340 40.273 38.000 -0.112 0.000 1.251 54 I HN 0.687 nan 8.210 nan 0.000 0.426 55 S N 4.413 120.160 115.700 0.080 0.000 2.774 55 S HA 0.694 5.170 4.470 0.010 0.000 0.297 55 S C 0.304 174.928 174.600 0.040 0.000 1.143 55 S CA 0.348 58.589 58.200 0.068 0.000 1.090 55 S CB 0.681 63.964 63.200 0.137 0.000 1.019 55 S HN 1.150 nan 8.310 nan 0.000 0.482 56 G N 5.162 113.970 108.800 0.013 0.000 2.596 56 G HA2 -0.338 3.628 3.960 0.010 0.000 0.304 56 G HA3 -0.338 3.628 3.960 0.010 0.000 0.304 56 G C 0.251 175.148 174.900 -0.006 0.000 1.189 56 G CA 0.775 45.879 45.100 0.008 0.000 0.986 56 G HN 0.930 nan 8.290 nan 0.000 0.548 57 D N 0.508 120.908 120.400 -0.000 0.000 2.342 57 D HA 0.312 4.959 4.640 0.010 0.000 0.221 57 D C 0.784 177.058 176.300 -0.043 0.000 1.101 57 D CA 0.467 54.468 54.000 0.003 0.000 0.837 57 D CB 0.068 40.894 40.800 0.043 0.000 0.938 57 D HN 0.585 nan 8.370 nan 0.000 0.508 58 V N 1.018 120.874 119.914 -0.097 0.000 2.370 58 V HA 0.345 4.472 4.120 0.010 0.000 0.279 58 V C 0.058 175.932 176.094 -0.367 0.000 1.029 58 V CA -0.919 61.243 62.300 -0.229 0.000 0.870 58 V CB 1.746 33.431 31.823 -0.231 0.000 0.984 58 V HN -0.059 nan 8.190 nan 0.000 0.451 59 V N 5.740 125.319 119.914 -0.557 0.000 2.417 59 V HA 0.491 4.617 4.120 0.010 0.000 0.291 59 V C -0.879 174.840 176.094 -0.624 0.000 1.024 59 V CA -0.715 61.180 62.300 -0.674 0.000 0.861 59 V CB 1.497 32.556 31.823 -1.274 0.000 0.985 59 V HN 0.735 nan 8.190 nan 0.000 0.436 60 Y N 4.106 124.112 120.300 -0.489 0.000 2.387 60 Y HA 0.729 5.285 4.550 0.010 0.000 0.336 60 Y C -0.390 175.184 175.900 -0.544 0.000 1.067 60 Y CA -0.555 57.359 58.100 -0.310 0.000 1.114 60 Y CB 1.822 40.178 38.460 -0.174 0.000 1.208 60 Y HN 0.512 nan 8.280 nan 0.000 0.458 61 F N 1.121 121.129 119.950 0.097 0.000 2.565 61 F HA 0.326 4.861 4.527 0.012 0.000 0.313 61 F C -0.606 175.177 175.800 -0.027 0.000 1.091 61 F CA -1.227 56.765 58.000 -0.012 0.000 0.915 61 F CB 1.557 40.485 39.000 -0.119 0.000 1.208 61 F HN 0.351 nan 8.300 nan 0.000 0.453 62 D N 3.382 123.856 120.400 0.123 0.000 2.280 62 D HA 0.319 4.966 4.640 0.010 0.000 0.243 62 D C -0.380 175.889 176.300 -0.051 0.000 1.129 62 D CA -0.061 53.963 54.000 0.041 0.000 0.848 62 D CB 1.446 42.260 40.800 0.024 0.000 1.107 62 D HN 0.140 nan 8.370 nan 0.000 0.471 63 I N 3.497 123.995 120.570 -0.119 0.000 2.291 63 I HA 0.143 4.319 4.170 0.010 0.000 0.290 63 I C 0.682 176.751 176.117 -0.080 0.000 1.050 63 I CA -0.353 60.818 61.300 -0.216 0.000 1.245 63 I CB 0.728 38.505 38.000 -0.372 0.000 1.405 63 I HN 0.365 nan 8.210 nan 0.000 0.478 64 D N 3.577 123.942 120.400 -0.059 0.000 3.001 64 D HA -0.068 4.579 4.640 0.010 0.000 0.183 64 D C 1.318 177.612 176.300 -0.009 0.000 1.502 64 D CA -0.155 53.834 54.000 -0.018 0.000 1.490 64 D CB -0.120 40.675 40.800 -0.008 0.000 1.274 64 D HN 0.330 nan 8.370 nan 0.000 0.269 65 Q N 0.470 120.264 119.800 -0.010 0.000 2.135 65 Q HA -0.088 4.258 4.340 0.010 0.000 0.204 65 Q C 1.815 177.819 176.000 0.006 0.000 0.981 65 Q CA 1.906 57.709 55.803 0.000 0.000 0.856 65 Q CB -0.240 28.498 28.738 0.001 0.000 0.902 65 Q HN 0.404 nan 8.270 nan 0.000 0.425 66 A N 0.251 123.068 122.820 -0.004 0.000 2.206 66 A HA -0.014 4.312 4.320 0.010 0.000 0.211 66 A C 1.793 179.410 177.584 0.056 0.000 1.158 66 A CA 0.148 52.200 52.037 0.025 0.000 0.761 66 A CB -0.417 18.594 19.000 0.018 0.000 0.801 66 A HN 0.562 nan 8.150 nan 0.000 0.473 67 I N -0.309 120.283 120.570 0.036 0.000 2.614 67 I HA -0.229 3.947 4.170 0.010 0.000 0.258 67 I C 1.296 177.451 176.117 0.064 0.000 1.189 67 I CA 1.298 62.633 61.300 0.059 0.000 1.462 67 I CB -0.086 37.938 38.000 0.041 0.000 1.092 67 I HN 0.410 nan 8.210 nan 0.000 0.442 68 N N -0.871 117.856 118.700 0.046 0.000 2.336 68 N HA -0.007 4.740 4.740 0.010 0.000 0.189 68 N C 0.702 176.233 175.510 0.034 0.000 1.113 68 N CA 0.934 54.007 53.050 0.038 0.000 0.858 68 N CB 0.422 38.925 38.487 0.028 0.000 0.970 68 N HN 0.331 nan 8.380 nan 0.000 0.471 69 T N -3.567 111.012 114.554 0.041 0.000 3.209 69 T HA 0.170 4.526 4.350 0.010 0.000 0.295 69 T C 0.327 175.043 174.700 0.027 0.000 0.977 69 T CA -0.373 61.745 62.100 0.030 0.000 0.922 69 T CB -0.030 68.855 68.868 0.028 0.000 1.152 69 T HN 0.063 nan 8.240 nan 0.000 0.527 70 T N -1.596 112.982 114.554 0.040 0.000 2.778 70 T HA 0.513 4.870 4.350 0.010 0.000 0.293 70 T C 0.963 175.637 174.700 -0.043 0.000 1.144 70 T CA 0.051 62.152 62.100 0.003 0.000 1.010 70 T CB 1.454 70.395 68.868 0.123 0.000 1.325 70 T HN 0.027 nan 8.240 nan 0.000 0.515 71 T N -1.616 112.818 114.554 -0.200 0.000 3.081 71 T HA 0.192 4.548 4.350 0.010 0.000 0.250 71 T C 1.289 175.911 174.700 -0.129 0.000 1.100 71 T CA -0.087 61.911 62.100 -0.169 0.000 1.038 71 T CB -0.772 67.961 68.868 -0.224 0.000 0.962 71 T HN 0.436 nan 8.240 nan 0.000 0.516 72 F N 3.276 123.211 119.950 -0.024 0.000 2.115 72 F HA -0.120 4.414 4.527 0.011 0.000 0.300 72 F C 2.626 178.490 175.800 0.107 0.000 1.092 72 F CA 1.655 59.651 58.000 -0.007 0.000 1.245 72 F CB -0.507 38.373 39.000 -0.201 0.000 0.995 72 F HN 0.256 nan 8.300 nan 0.000 0.481 73 R N 0.837 121.484 120.500 0.245 0.000 2.285 73 R HA -0.096 4.250 4.340 0.010 0.000 0.213 73 R C 0.921 177.303 176.300 0.137 0.000 1.068 73 R CA 1.627 57.844 56.100 0.194 0.000 1.004 73 R CB -0.732 29.646 30.300 0.130 0.000 0.873 73 R HN 0.350 nan 8.270 nan 0.000 0.467 74 E N 0.753 121.015 120.200 0.103 0.000 2.498 74 E HA 0.203 4.559 4.350 0.010 0.000 0.203 74 E C -0.098 176.535 176.600 0.056 0.000 1.013 74 E CA -0.333 56.103 56.400 0.059 0.000 0.927 74 E CB 0.406 30.121 29.700 0.025 0.000 1.012 74 E HN 0.241 nan 8.360 nan 0.000 0.482 75 L N 1.191 122.476 121.223 0.104 0.000 2.466 75 L HA 0.298 4.644 4.340 0.010 0.000 0.257 75 L C 0.294 177.194 176.870 0.051 0.000 1.189 75 L CA 0.003 54.894 54.840 0.085 0.000 0.813 75 L CB 0.674 42.825 42.059 0.154 0.000 1.118 75 L HN -0.018 nan 8.230 nan 0.000 0.471 76 E N -0.472 119.741 120.200 0.020 0.000 2.336 76 E HA 0.363 4.719 4.350 0.010 0.000 0.267 76 E C -1.169 175.422 176.600 -0.015 0.000 0.906 76 E CA -0.825 55.571 56.400 -0.005 0.000 0.781 76 E CB 2.415 32.114 29.700 -0.002 0.000 1.261 76 E HN 0.182 nan 8.360 nan 0.000 0.436 77 V N 2.140 122.037 119.914 -0.028 0.000 2.720 77 V HA 0.137 4.263 4.120 0.010 0.000 0.307 77 V C 1.445 177.534 176.094 -0.007 0.000 1.071 77 V CA 2.061 64.347 62.300 -0.022 0.000 1.199 77 V CB 0.372 32.183 31.823 -0.021 0.000 0.900 77 V HN 1.050 nan 8.190 nan 0.000 0.494 78 G N 3.753 112.552 108.800 -0.001 0.000 2.217 78 G HA2 -0.240 3.727 3.960 0.010 0.000 0.246 78 G HA3 -0.240 3.727 3.960 0.010 0.000 0.246 78 G C 0.218 175.119 174.900 0.002 0.000 0.990 78 G CA 0.102 45.203 45.100 0.001 0.000 0.627 78 G HN 0.659 nan 8.290 nan 0.000 0.522 79 N N 0.879 119.582 118.700 0.005 0.000 2.508 79 N HA 0.389 5.135 4.740 0.010 0.000 0.264 79 N C 0.174 175.685 175.510 0.003 0.000 1.216 79 N CA 0.168 53.218 53.050 0.001 0.000 0.943 79 N CB 0.978 39.468 38.487 0.005 0.000 1.113 79 N HN 0.533 nan 8.380 nan 0.000 0.447 80 K N 1.331 121.721 120.400 -0.017 0.000 2.201 80 K HA 0.394 4.721 4.320 0.010 0.000 0.278 80 K C -0.836 175.738 176.600 -0.044 0.000 1.027 80 K CA -0.624 55.646 56.287 -0.028 0.000 0.909 80 K CB 0.590 33.065 32.500 -0.042 0.000 1.062 80 K HN 0.395 nan 8.250 nan 0.000 0.465 81 V N 1.158 121.047 119.914 -0.043 0.000 2.680 81 V HA 0.487 4.613 4.120 0.010 0.000 0.309 81 V C -0.676 175.356 176.094 -0.103 0.000 1.052 81 V CA -1.206 61.058 62.300 -0.061 0.000 0.908 81 V CB 1.633 33.460 31.823 0.008 0.000 1.001 81 V HN 0.678 nan 8.190 nan 0.000 0.431 82 N N 3.399 122.025 118.700 -0.123 0.000 2.529 82 N HA 0.634 5.380 4.740 0.010 0.000 0.278 82 N C -0.776 174.639 175.510 -0.158 0.000 1.146 82 N CA -0.144 52.822 53.050 -0.139 0.000 0.980 82 N CB 1.431 39.837 38.487 -0.135 0.000 1.124 82 N HN 0.746 nan 8.380 nan 0.000 0.458 83 L N 0.746 121.859 121.223 -0.182 0.000 2.365 83 L HA 0.535 4.881 4.340 0.010 0.000 0.273 83 L C 0.142 176.935 176.870 -0.129 0.000 1.000 83 L CA -0.583 54.134 54.840 -0.205 0.000 0.819 83 L CB 1.993 43.826 42.059 -0.377 0.000 1.284 83 L HN 0.437 nan 8.230 nan 0.000 0.418 84 E N 2.041 122.186 120.200 -0.092 0.000 2.291 84 E HA 0.485 4.841 4.350 0.010 0.000 0.276 84 E C -1.841 174.834 176.600 0.126 0.000 0.896 84 E CA -0.576 55.827 56.400 0.005 0.000 0.774 84 E CB 2.768 32.473 29.700 0.008 0.000 1.227 84 E HN 0.308 nan 8.360 nan 0.000 0.413 85 V N 4.407 124.438 119.914 0.195 0.000 2.539 85 V HA 0.376 4.502 4.120 0.010 0.000 0.292 85 V C 0.491 176.762 176.094 0.296 0.000 1.045 85 V CA -0.702 61.761 62.300 0.272 0.000 0.945 85 V CB 1.298 33.220 31.823 0.165 0.000 0.993 85 V HN 0.722 nan 8.190 nan 0.000 0.464 86 R N 4.091 124.732 120.500 0.235 0.000 2.756 86 R HA 0.216 4.563 4.340 0.010 0.000 0.264 86 R C -2.557 173.673 176.300 -0.116 0.000 1.026 86 R CA -1.062 54.923 56.100 -0.191 0.000 1.121 86 R CB -0.543 29.452 30.300 -0.508 0.000 0.999 86 R HN 0.383 nan 8.270 nan 0.000 0.449 87 P HA 0.032 nan 4.420 nan 0.000 0.268 87 P C -0.336 176.855 177.300 -0.182 0.000 1.205 87 P CA -0.062 62.976 63.100 -0.103 0.000 0.771 87 P CB 0.779 32.434 31.700 -0.074 0.000 0.858 88 E N 0.764 120.808 120.200 -0.260 0.000 2.112 88 E HA 0.004 4.360 4.350 0.010 0.000 0.190 88 E C 0.351 176.534 176.600 -0.694 0.000 0.979 88 E CA 1.255 57.283 56.400 -0.620 0.000 0.814 88 E CB -0.158 28.894 29.700 -1.080 0.000 0.762 88 E HN 0.462 nan 8.360 nan 0.000 0.460 89 F N -1.908 118.032 119.950 -0.017 0.000 2.735 89 F HA 0.445 4.978 4.527 0.011 0.000 0.308 89 F C 1.066 176.855 175.800 -0.019 0.000 1.112 89 F CA -0.158 57.833 58.000 -0.015 0.000 1.235 89 F CB 1.021 40.016 39.000 -0.008 0.000 1.027 89 F HN 0.014 nan 8.300 nan 0.000 0.528 90 G N -0.739 108.112 108.800 0.086 0.000 2.474 90 G HA2 0.472 4.439 3.960 0.010 0.000 0.205 90 G HA3 0.472 4.439 3.960 0.010 0.000 0.205 90 G C -0.420 174.490 174.900 0.016 0.000 1.934 90 G CA 0.012 45.117 45.100 0.009 0.000 0.713 90 G HN 0.059 nan 8.290 nan 0.000 0.773 91 S N -0.914 114.784 115.700 -0.005 0.000 2.537 91 S HA 0.619 5.095 4.470 0.010 0.000 0.270 91 S C -1.418 173.177 174.600 -0.007 0.000 1.142 91 S CA -0.617 57.580 58.200 -0.005 0.000 0.870 91 S CB 1.448 64.635 63.200 -0.022 0.000 1.112 91 S HN 0.717 nan 8.310 nan 0.000 0.466 95 K N -2.022 118.304 120.400 -0.124 0.000 2.431 95 K HA 0.554 4.880 4.320 0.010 0.000 0.213 95 K C 1.583 178.029 176.600 -0.256 0.000 1.258 95 K CA 2.043 58.192 56.287 -0.229 0.000 0.845 95 K CB 0.112 32.385 32.500 -0.378 0.000 1.498 95 K HN 2.021 nan 8.250 nan 0.000 0.451 96 G N 0.386 109.028 108.800 -0.263 0.000 3.642 96 G HA2 -0.170 3.796 3.960 0.010 0.000 0.205 96 G HA3 -0.170 3.796 3.960 0.010 0.000 0.205 96 G C 0.247 175.141 174.900 -0.010 0.000 1.526 96 G CA 0.220 45.228 45.100 -0.152 0.000 1.097 96 G HN 0.750 nan 8.290 nan 0.000 0.596 97 A N 1.323 124.136 122.820 -0.011 0.000 2.520 97 A HA 0.553 4.880 4.320 0.010 0.000 0.235 97 A C 0.404 178.027 177.584 0.066 0.000 1.065 97 A CA 0.690 52.749 52.037 0.036 0.000 0.764 97 A CB 0.002 19.012 19.000 0.017 0.000 1.002 97 A HN 1.089 nan 8.150 nan 0.000 0.502 98 L N 1.735 123.032 121.223 0.122 0.000 2.325 98 L HA 0.398 4.744 4.340 0.010 0.000 0.278 98 L C 1.590 178.581 176.870 0.202 0.000 1.023 98 L CA -0.095 54.825 54.840 0.133 0.000 0.811 98 L CB 2.072 44.200 42.059 0.116 0.000 1.249 98 L HN 1.013 nan 8.230 nan 0.000 0.431 99 T N -2.884 111.760 114.554 0.149 0.000 3.051 99 T HA 0.119 4.475 4.350 0.010 0.000 0.255 99 T C 1.250 176.064 174.700 0.189 0.000 1.085 99 T CA 0.532 62.739 62.100 0.178 0.000 1.109 99 T CB 0.318 69.246 68.868 0.100 0.000 0.921 99 T HN 0.969 nan 8.240 nan 0.000 0.488 100 G N 1.591 110.436 108.800 0.075 0.000 2.159 100 G HA2 -0.255 3.711 3.960 0.010 0.000 0.256 100 G HA3 -0.255 3.711 3.960 0.010 0.000 0.256 100 G C -0.060 174.842 174.900 0.003 0.000 0.977 100 G CA -0.016 45.065 45.100 -0.032 0.000 0.652 100 G HN 0.774 nan 8.290 nan 0.000 0.531 101 N N 0.991 119.709 118.700 0.030 0.000 2.558 101 N HA 0.429 5.175 4.740 0.010 0.000 0.233 101 N C 0.509 176.030 175.510 0.019 0.000 1.038 101 N CA -0.677 52.390 53.050 0.028 0.000 0.934 101 N CB 0.081 38.590 38.487 0.036 0.000 1.175 101 N HN 0.152 nan 8.380 nan 0.000 0.512 102 I N 3.177 123.756 120.570 0.015 0.000 2.471 102 I HA 0.052 4.228 4.170 0.010 0.000 0.286 102 I C 1.334 177.459 176.117 0.013 0.000 1.079 102 I CA -0.150 61.155 61.300 0.009 0.000 1.398 102 I CB 1.203 39.206 38.000 0.006 0.000 1.403 102 I HN 0.432 nan 8.210 nan 0.000 0.530 103 K N 4.170 124.576 120.400 0.011 0.000 2.167 103 K HA 0.214 4.540 4.320 0.010 0.000 0.203 103 K C 0.850 177.456 176.600 0.011 0.000 1.052 103 K CA 0.412 56.706 56.287 0.013 0.000 0.956 103 K CB -0.073 32.435 32.500 0.014 0.000 0.735 103 K HN 0.913 nan 8.250 nan 0.000 0.451 104 G N -1.424 107.379 108.800 0.006 0.000 2.327 104 G HA2 0.212 4.178 3.960 0.010 0.000 0.291 104 G HA3 0.212 4.178 3.960 0.010 0.000 0.291 104 G C -1.702 173.194 174.900 -0.006 0.000 1.290 104 G CA -0.756 44.346 45.100 0.003 0.000 0.857 104 G HN -0.175 nan 8.290 nan 0.000 0.520 105 V N 0.586 120.495 119.914 -0.008 0.000 2.481 105 V HA 0.784 4.910 4.120 0.010 0.000 0.286 105 V C 0.795 176.885 176.094 -0.007 0.000 1.042 105 V CA 0.468 62.758 62.300 -0.017 0.000 0.928 105 V CB 0.859 32.670 31.823 -0.020 0.000 0.986 105 V HN 1.647 nan 8.190 nan 0.000 0.462 106 A N 3.567 126.382 122.820 -0.008 0.000 2.437 106 A HA 0.955 5.281 4.320 0.010 0.000 0.288 106 A C -0.377 177.209 177.584 0.004 0.000 1.201 106 A CA -0.628 51.412 52.037 0.005 0.000 0.795 106 A CB 2.030 21.038 19.000 0.014 0.000 1.359 106 A HN 0.657 nan 8.150 nan 0.000 0.435 107 T N 0.406 114.969 114.554 0.016 0.000 2.886 107 T HA 0.466 4.822 4.350 0.010 0.000 0.292 107 T C -0.701 174.019 174.700 0.034 0.000 1.012 107 T CA -0.354 61.756 62.100 0.017 0.000 0.982 107 T CB 1.428 70.304 68.868 0.014 0.000 1.018 107 T HN 0.546 nan 8.240 nan 0.000 0.451 108 V N 3.455 123.389 119.914 0.034 0.000 2.425 108 V HA 0.024 4.150 4.120 0.010 0.000 0.276 108 V C 1.219 177.349 176.094 0.059 0.000 1.017 108 V CA 0.376 62.710 62.300 0.057 0.000 1.062 108 V CB 0.377 32.230 31.823 0.050 0.000 0.997 108 V HN 0.942 nan 8.190 nan 0.000 0.476 109 D N 4.080 124.530 120.400 0.083 0.000 2.162 109 D HA 0.011 4.657 4.640 0.010 0.000 0.203 109 D C 0.687 177.025 176.300 0.063 0.000 0.967 109 D CA 0.990 55.029 54.000 0.064 0.000 0.840 109 D CB 0.310 41.152 40.800 0.070 0.000 0.972 109 D HN 0.675 nan 8.370 nan 0.000 0.482 110 N N -1.187 117.593 118.700 0.133 0.000 2.745 110 N HA 0.397 5.143 4.740 0.010 0.000 0.256 110 N C -2.087 173.566 175.510 0.238 0.000 1.268 110 N CA -0.641 52.491 53.050 0.136 0.000 0.887 110 N CB 1.817 40.324 38.487 0.034 0.000 1.575 110 N HN -0.038 nan 8.380 nan 0.000 0.496 111 I N 1.226 121.897 120.570 0.168 0.000 2.571 111 I HA 0.436 4.612 4.170 0.010 0.000 0.289 111 I C -1.262 174.934 176.117 0.132 0.000 1.115 111 I CA -0.236 61.160 61.300 0.160 0.000 1.045 111 I CB 1.865 39.924 38.000 0.098 0.000 1.238 111 I HN 0.424 nan 8.210 nan 0.000 0.424 112 T N 6.185 120.832 114.554 0.156 0.000 2.809 112 T HA 0.209 4.565 4.350 0.010 0.000 0.296 112 T C 0.730 175.484 174.700 0.089 0.000 1.015 112 T CA -0.327 61.842 62.100 0.115 0.000 0.954 112 T CB 1.272 70.223 68.868 0.139 0.000 0.950 112 T HN 0.588 nan 8.240 nan 0.000 0.450 113 E N 2.372 122.608 120.200 0.060 0.000 2.427 113 E HA 0.047 4.403 4.350 0.010 0.000 0.196 113 E C 0.185 176.810 176.600 0.042 0.000 1.028 113 E CA 0.748 57.176 56.400 0.046 0.000 0.864 113 E CB 0.520 30.238 29.700 0.029 0.000 0.813 113 E HN 0.687 nan 8.360 nan 0.000 0.514 114 E N 0.279 120.507 120.200 0.046 0.000 2.343 114 E HA 0.127 4.483 4.350 0.010 0.000 0.270 114 E C -0.394 176.237 176.600 0.051 0.000 0.895 114 E CA -0.609 55.815 56.400 0.041 0.000 0.767 114 E CB 2.037 31.755 29.700 0.028 0.000 1.248 114 E HN 0.055 nan 8.360 nan 0.000 0.440 118 L N 3.796 125.073 121.223 0.091 0.000 2.295 118 L HA 0.568 4.914 4.340 0.010 0.000 0.281 118 L C -0.837 176.127 176.870 0.157 0.000 1.018 118 L CA -0.146 54.763 54.840 0.115 0.000 0.841 118 L CB 1.057 43.178 42.059 0.103 0.000 1.218 118 L HN 0.478 nan 8.230 nan 0.000 0.424 119 K N 4.284 124.773 120.400 0.150 0.000 2.234 119 K HA 0.618 4.944 4.320 0.010 0.000 0.277 119 K C -1.181 175.456 176.600 0.061 0.000 1.038 119 K CA -0.567 55.823 56.287 0.172 0.000 0.888 119 K CB 1.806 34.432 32.500 0.211 0.000 1.091 119 K HN 0.328 nan 8.250 nan 0.000 0.467 120 V N 4.403 124.292 119.914 -0.042 0.000 2.483 120 V HA 0.285 4.411 4.120 0.010 0.000 0.297 120 V C -1.298 174.679 176.094 -0.195 0.000 1.027 120 V CA -0.958 61.334 62.300 -0.014 0.000 0.855 120 V CB 0.862 32.785 31.823 0.167 0.000 0.995 120 V HN 0.596 nan 8.190 nan 0.000 0.424 121 Y N 4.890 125.268 120.300 0.129 0.000 2.334 121 Y HA 0.605 5.158 4.550 0.005 0.000 0.336 121 Y C 0.054 175.995 175.900 0.068 0.000 0.960 121 Y CA -0.881 57.277 58.100 0.096 0.000 1.164 121 Y CB 1.366 39.833 38.460 0.012 0.000 1.155 121 Y HN 0.357 nan 8.280 nan 0.000 0.478 122 I N 3.929 124.598 120.570 0.165 0.000 2.362 122 I HA 0.245 4.421 4.170 0.010 0.000 0.289 122 I C -0.178 175.996 176.117 0.093 0.000 0.994 122 I CA -1.132 60.232 61.300 0.107 0.000 1.158 122 I CB 1.729 39.773 38.000 0.072 0.000 1.315 122 I HN 0.548 nan 8.210 nan 0.000 0.451 123 K N 6.980 127.424 120.400 0.073 0.000 2.285 123 K HA 0.369 4.695 4.320 0.010 0.000 0.286 123 K C -0.653 175.970 176.600 0.039 0.000 1.072 123 K CA -0.513 55.806 56.287 0.054 0.000 0.913 123 K CB 0.749 33.273 32.500 0.041 0.000 1.067 123 K HN 0.394 nan 8.250 nan 0.000 0.479 124 I N 7.330 127.922 120.570 0.036 0.000 2.342 124 I HA 0.232 4.409 4.170 0.010 0.000 0.291 124 I C -1.942 174.188 176.117 0.022 0.000 1.010 124 I CA -2.707 58.610 61.300 0.028 0.000 1.308 124 I CB 0.621 38.639 38.000 0.029 0.000 1.400 124 I HN 0.589 nan 8.210 nan 0.000 0.488 125 P HA 0.257 nan 4.420 nan 0.000 0.277 125 P C -0.640 176.668 177.300 0.014 0.000 1.240 125 P CA -0.792 62.316 63.100 0.014 0.000 0.798 125 P CB 0.906 32.613 31.700 0.012 0.000 0.979 126 K N 1.643 122.051 120.400 0.012 0.000 2.349 126 K HA 0.257 4.583 4.320 0.010 0.000 0.288 126 K C 0.221 176.827 176.600 0.011 0.000 1.058 126 K CA 0.717 57.011 56.287 0.012 0.000 0.953 126 K CB -0.057 32.449 32.500 0.010 0.000 0.997 126 K HN 0.688 nan 8.250 nan 0.000 0.477 127 D N 2.029 122.435 120.400 0.011 0.000 1.599 127 D HA -0.177 4.469 4.640 0.010 0.000 0.267 127 D C -0.805 175.502 176.300 0.012 0.000 0.414 127 D CA 0.016 54.022 54.000 0.011 0.000 1.033 127 D CB -0.759 40.048 40.800 0.011 0.000 1.470 127 D HN 0.284 nan 8.370 nan 0.000 0.811 136 D N -1.316 119.091 120.400 0.011 0.000 3.642 136 D HA -0.119 4.527 4.640 0.010 0.000 0.218 136 D C -0.691 175.591 176.300 -0.029 0.000 0.849 136 D CA 1.405 55.422 54.000 0.029 0.000 2.163 136 D CB -1.106 39.768 40.800 0.123 0.000 1.205 136 D HN 0.469 nan 8.370 nan 0.000 0.538 137 H N 0.247 119.289 119.070 -0.047 0.000 2.621 137 H HA 0.777 5.338 4.556 0.009 0.000 0.360 137 H C -0.379 174.938 175.328 -0.018 0.000 1.163 137 H CA -0.442 55.580 56.048 -0.043 0.000 1.194 137 H CB 2.497 32.238 29.762 -0.035 0.000 1.649 137 H HN 0.271 nan 8.280 nan 0.000 0.532 138 I N 0.204 120.832 120.570 0.097 0.000 2.841 138 I HA 0.358 4.535 4.170 0.010 0.000 0.298 138 I C -0.718 175.450 176.117 0.085 0.000 1.304 138 I CA -0.570 60.772 61.300 0.071 0.000 1.019 138 I CB 2.200 40.219 38.000 0.032 0.000 1.282 138 I HN 0.698 nan 8.210 nan 0.000 0.432 139 G N 7.347 116.189 108.800 0.069 0.000 2.322 139 G HA2 0.592 4.558 3.960 0.010 0.000 0.309 139 G HA3 0.592 4.558 3.960 0.010 0.000 0.309 139 G C -0.887 174.040 174.900 0.045 0.000 1.121 139 G CA -0.316 44.822 45.100 0.062 0.000 0.886 139 G HN 0.335 nan 8.290 nan 0.000 0.447 140 I N 2.652 123.256 120.570 0.056 0.000 2.411 140 I HA 0.233 4.410 4.170 0.010 0.000 0.284 140 I C 0.012 176.111 176.117 -0.030 0.000 1.012 140 I CA -0.921 60.396 61.300 0.028 0.000 1.119 140 I CB 1.172 39.227 38.000 0.092 0.000 1.261 140 I HN 0.505 nan 8.210 nan 0.000 0.448 141 N N 5.128 123.787 118.700 -0.068 0.000 2.696 141 N HA -0.224 4.523 4.740 0.010 0.000 0.249 141 N C 1.155 176.602 175.510 -0.106 0.000 1.090 141 N CA 1.413 54.395 53.050 -0.113 0.000 0.716 141 N CB -0.895 37.511 38.487 -0.135 0.000 1.020 141 N HN 1.126 nan 8.380 nan 0.000 0.548 142 G N -3.075 105.680 108.800 -0.075 0.000 2.176 142 G HA2 -0.304 3.662 3.960 0.010 0.000 0.253 142 G HA3 -0.304 3.662 3.960 0.010 0.000 0.253 142 G C -0.048 174.831 174.900 -0.036 0.000 0.979 142 G CA 0.198 45.254 45.100 -0.073 0.000 0.641 142 G HN 0.492 nan 8.290 nan 0.000 0.530 143 V N 1.555 121.454 119.914 -0.025 0.000 2.368 143 V HA 0.630 4.756 4.120 0.010 0.000 0.266 143 V C 0.751 176.913 176.094 0.114 0.000 1.045 143 V CA 0.224 62.533 62.300 0.016 0.000 0.899 143 V CB 1.447 33.227 31.823 -0.071 0.000 1.006 143 V HN 0.408 nan 8.190 nan 0.000 0.470 144 S N 4.258 120.043 115.700 0.141 0.000 2.452 144 S HA 0.596 5.072 4.470 0.010 0.000 0.284 144 S C -0.666 174.100 174.600 0.277 0.000 1.171 144 S CA -0.179 58.130 58.200 0.183 0.000 1.064 144 S CB 0.065 63.359 63.200 0.156 0.000 0.967 144 S HN 0.851 nan 8.310 nan 0.000 0.484 145 H N 1.065 120.177 119.070 0.070 0.000 2.966 145 H HA 0.538 5.100 4.556 0.009 0.000 0.330 145 H C -0.541 174.634 175.328 -0.255 0.000 1.292 145 H CA -0.388 55.624 56.048 -0.059 0.000 1.127 145 H CB 1.676 31.386 29.762 -0.087 0.000 1.863 145 H HN 0.618 nan 8.280 nan 0.000 0.543 146 S N 1.103 116.423 115.700 -0.633 0.000 2.584 146 S HA 0.428 4.904 4.470 0.010 0.000 0.273 146 S C 0.150 174.510 174.600 -0.401 0.000 1.311 146 S CA -0.818 56.969 58.200 -0.688 0.000 1.034 146 S CB 0.553 63.287 63.200 -0.777 0.000 0.939 146 S HN 0.439 nan 8.310 nan 0.000 0.513 147 I N 2.022 122.408 120.570 -0.306 0.000 2.529 147 I HA 0.183 4.359 4.170 0.010 0.000 0.284 147 I C 1.367 177.318 176.117 -0.278 0.000 1.082 147 I CA -0.225 60.924 61.300 -0.250 0.000 1.406 147 I CB 0.800 38.718 38.000 -0.137 0.000 1.405 147 I HN 0.692 nan 8.210 nan 0.000 0.548 148 E N 3.570 123.548 120.200 -0.371 0.000 2.086 148 E HA 0.081 4.437 4.350 0.010 0.000 0.190 148 E C 0.046 176.560 176.600 -0.143 0.000 0.975 148 E CA 0.952 57.127 56.400 -0.376 0.000 0.813 148 E CB 0.376 29.559 29.700 -0.863 0.000 0.768 148 E HN 0.632 nan 8.360 nan 0.000 0.457 149 E N -0.915 119.257 120.200 -0.047 0.000 2.388 149 E HA 0.361 4.717 4.350 0.010 0.000 0.280 149 E C -1.398 175.263 176.600 0.102 0.000 1.019 149 E CA -0.401 56.051 56.400 0.086 0.000 0.806 149 E CB 1.159 31.008 29.700 0.249 0.000 1.246 149 E HN -0.065 nan 8.360 nan 0.000 0.443 150 I N 2.219 122.838 120.570 0.082 0.000 2.466 150 I HA 0.346 4.522 4.170 0.010 0.000 0.289 150 I C -0.958 175.205 176.117 0.076 0.000 1.026 150 I CA -0.683 60.664 61.300 0.078 0.000 1.078 150 I CB 2.093 40.120 38.000 0.044 0.000 1.249 150 I HN 0.302 nan 8.210 nan 0.000 0.429 151 S N 5.398 121.148 115.700 0.083 0.000 2.756 151 S HA 0.403 4.879 4.470 0.010 0.000 0.303 151 S C -0.389 174.237 174.600 0.043 0.000 1.135 151 S CA -0.651 57.582 58.200 0.056 0.000 1.066 151 S CB 1.336 64.566 63.200 0.051 0.000 1.008 151 S HN 0.791 nan 8.310 nan 0.000 0.482 152 D N 2.550 122.968 120.400 0.031 0.000 4.454 152 D HA -0.193 4.453 4.640 0.010 0.000 0.140 152 D C 0.264 176.581 176.300 0.029 0.000 0.720 152 D CA 2.124 56.138 54.000 0.023 0.000 1.158 152 D CB -0.953 39.857 40.800 0.016 0.000 0.598 152 D HN 0.682 nan 8.370 nan 0.000 0.553 153 D N 0.921 121.340 120.400 0.030 0.000 2.440 153 D HA 0.193 4.839 4.640 0.010 0.000 0.216 153 D C 0.444 176.773 176.300 0.048 0.000 1.150 153 D CA -0.015 54.005 54.000 0.033 0.000 0.832 153 D CB 0.157 40.971 40.800 0.025 0.000 0.992 153 D HN 0.355 nan 8.370 nan 0.000 0.502 154 I N 2.390 122.999 120.570 0.065 0.000 2.362 154 I HA 0.333 4.509 4.170 0.010 0.000 0.289 154 I C 0.430 176.624 176.117 0.128 0.000 0.994 154 I CA -1.104 60.258 61.300 0.104 0.000 1.158 154 I CB 1.489 39.563 38.000 0.123 0.000 1.315 154 I HN 0.027 nan 8.210 nan 0.000 0.451 155 I N 3.853 124.494 120.570 0.119 0.000 2.365 155 I HA 0.486 4.662 4.170 0.010 0.000 0.291 155 I C -1.060 175.147 176.117 0.150 0.000 1.004 155 I CA -0.348 61.015 61.300 0.104 0.000 1.311 155 I CB 1.572 39.596 38.000 0.041 0.000 1.401 155 I HN 0.358 nan 8.210 nan 0.000 0.491 156 F N 8.205 128.116 119.950 -0.064 0.000 2.411 156 F HA 0.707 5.238 4.527 0.006 0.000 0.352 156 F C -1.077 174.545 175.800 -0.297 0.000 1.123 156 F CA -1.831 56.014 58.000 -0.259 0.000 1.044 156 F CB 0.898 39.813 39.000 -0.140 0.000 1.135 156 F HN 0.389 nan 8.300 nan 0.000 0.461 157 I N 5.861 126.178 120.570 -0.423 0.000 2.433 157 I HA 0.290 4.466 4.170 0.010 0.000 0.292 157 I C -0.536 175.076 176.117 -0.842 0.000 1.001 157 I CA -0.701 60.167 61.300 -0.720 0.000 1.119 157 I CB 1.703 39.309 38.000 -0.658 0.000 1.289 157 I HN 0.487 nan 8.210 nan 0.000 0.438 158 N N 5.899 124.080 118.700 -0.866 0.000 2.558 158 N HA 0.289 5.035 4.740 0.010 0.000 0.242 158 N C -1.595 173.692 175.510 -0.372 0.000 0.979 158 N CA -0.360 52.386 53.050 -0.507 0.000 0.931 158 N CB 0.517 38.736 38.487 -0.446 0.000 1.122 158 N HN 0.299 nan 8.380 nan 0.000 0.508 159 Y N 3.122 123.313 120.300 -0.183 0.000 2.334 159 Y HA 0.430 4.986 4.550 0.009 0.000 0.328 159 Y C -1.592 174.212 175.900 -0.160 0.000 1.130 159 Y CA -2.083 55.841 58.100 -0.294 0.000 1.163 159 Y CB 1.009 39.307 38.460 -0.269 0.000 1.207 159 Y HN 0.423 nan 8.280 nan 0.000 0.471 160 P HA 0.013 nan 4.420 nan 0.000 0.268 160 P C 0.223 177.532 177.300 0.015 0.000 1.204 160 P CA -0.149 62.966 63.100 0.024 0.000 0.768 160 P CB 1.089 32.802 31.700 0.022 0.000 0.842 161 K N 3.404 123.814 120.400 0.016 0.000 2.281 161 K HA -0.226 4.101 4.320 0.010 0.000 0.203 161 K C 1.489 178.078 176.600 -0.019 0.000 1.046 161 K CA 1.989 58.278 56.287 0.003 0.000 0.938 161 K CB -0.366 32.140 32.500 0.009 0.000 0.737 161 K HN 0.491 nan 8.250 nan 0.000 0.458 162 N N 0.159 118.848 118.700 -0.017 0.000 2.443 162 N HA -0.170 4.576 4.740 0.010 0.000 0.184 162 N C 1.141 176.621 175.510 -0.050 0.000 1.037 162 N CA 0.911 53.946 53.050 -0.026 0.000 0.896 162 N CB -0.311 38.168 38.487 -0.013 0.000 0.959 162 N HN 0.206 nan 8.380 nan 0.000 0.442 163 L N 0.027 121.204 121.223 -0.076 0.000 2.650 163 L HA 0.127 4.473 4.340 0.010 0.000 0.235 163 L C 1.066 177.843 176.870 -0.156 0.000 1.149 163 L CA 0.559 55.319 54.840 -0.134 0.000 0.887 163 L CB -0.327 41.604 42.059 -0.213 0.000 1.021 163 L HN 0.505 nan 8.230 nan 0.000 0.441 164 S N -2.662 112.973 115.700 -0.108 0.000 2.817 164 S HA 0.133 4.609 4.470 0.010 0.000 0.262 164 S C 1.064 175.620 174.600 -0.072 0.000 1.051 164 S CA -0.327 57.809 58.200 -0.106 0.000 1.185 164 S CB 0.467 63.604 63.200 -0.104 0.000 1.152 164 S HN 0.086 nan 8.310 nan 0.000 0.653 165 I N 3.093 123.630 120.570 -0.055 0.000 4.906 165 I HA -0.412 3.765 4.170 0.010 0.000 0.038 165 I C 2.362 178.442 176.117 -0.062 0.000 0.635 165 I CA 2.541 63.810 61.300 -0.052 0.000 0.223 165 I CB -2.104 35.873 38.000 -0.038 0.000 0.328 165 I HN 0.558 nan 8.210 nan 0.000 0.153 166 T N -2.722 111.792 114.554 -0.067 0.000 3.072 166 T HA 0.138 4.494 4.350 0.010 0.000 0.266 166 T C 0.631 175.279 174.700 -0.087 0.000 1.127 166 T CA 1.068 63.128 62.100 -0.067 0.000 1.107 166 T CB -1.012 67.823 68.868 -0.056 0.000 0.910 166 T HN 0.986 nan 8.240 nan 0.000 0.513 167 T N 0.207 114.694 114.554 -0.110 0.000 2.762 167 T HA 0.428 4.784 4.350 0.010 0.000 0.272 167 T C 0.556 175.180 174.700 -0.126 0.000 0.982 167 T CA -0.444 61.578 62.100 -0.130 0.000 1.013 167 T CB 1.211 69.975 68.868 -0.173 0.000 1.309 167 T HN 0.113 nan 8.240 nan 0.000 0.572 168 N N 0.006 118.627 118.700 -0.133 0.000 2.383 168 N HA 0.095 4.841 4.740 0.010 0.000 0.192 168 N C 1.543 176.973 175.510 -0.133 0.000 1.141 168 N CA 0.093 53.073 53.050 -0.117 0.000 0.851 168 N CB -0.833 37.592 38.487 -0.104 0.000 0.976 168 N HN 0.635 nan 8.380 nan 0.000 0.465 169 L N -0.326 120.785 121.223 -0.187 0.000 2.129 169 L HA -0.083 4.264 4.340 0.010 0.000 0.212 169 L C 2.157 178.941 176.870 -0.142 0.000 1.087 169 L CA 1.558 56.262 54.840 -0.226 0.000 0.757 169 L CB -0.632 41.172 42.059 -0.424 0.000 0.896 169 L HN 0.439 nan 8.230 nan 0.000 0.434 170 G N -1.372 107.359 108.800 -0.114 0.000 2.920 170 G HA2 -0.122 3.844 3.960 0.010 0.000 0.208 170 G HA3 -0.122 3.844 3.960 0.010 0.000 0.208 170 G C 1.481 176.349 174.900 -0.053 0.000 1.159 170 G CA 0.811 45.868 45.100 -0.071 0.000 0.784 170 G HN 0.454 nan 8.290 nan 0.000 0.535 171 T N -1.278 113.240 114.554 -0.060 0.000 3.081 171 T HA 0.341 4.697 4.350 0.010 0.000 0.250 171 T C 0.978 175.656 174.700 -0.038 0.000 1.100 171 T CA -0.389 61.684 62.100 -0.045 0.000 1.038 171 T CB -0.064 68.776 68.868 -0.048 0.000 0.962 171 T HN 0.046 nan 8.240 nan 0.000 0.516 172 L N 1.773 122.972 121.223 -0.040 0.000 2.426 172 L HA 0.445 4.791 4.340 0.010 0.000 0.271 172 L C 0.312 177.178 176.870 -0.007 0.000 1.169 172 L CA -0.096 54.729 54.840 -0.026 0.000 0.836 172 L CB 0.572 42.616 42.059 -0.024 0.000 1.112 172 L HN 0.300 nan 8.230 nan 0.000 0.465 173 E N 1.769 121.969 120.200 -0.001 0.000 2.336 173 E HA 0.254 4.610 4.350 0.010 0.000 0.267 173 E C -1.006 175.604 176.600 0.017 0.000 0.906 173 E CA -1.184 55.221 56.400 0.009 0.000 0.781 173 E CB 2.217 31.918 29.700 0.002 0.000 1.261 173 E HN 0.317 nan 8.360 nan 0.000 0.436 174 K N 0.383 120.798 120.400 0.024 0.000 2.476 174 K HA -0.123 4.203 4.320 0.010 0.000 0.273 174 K C 0.673 177.281 176.600 0.013 0.000 1.056 174 K CA 1.618 57.918 56.287 0.023 0.000 1.150 174 K CB -0.300 32.210 32.500 0.016 0.000 0.838 174 K HN 0.795 nan 8.250 nan 0.000 0.486 175 G N 2.212 111.020 108.800 0.014 0.000 2.195 175 G HA2 -0.233 3.733 3.960 0.010 0.000 0.224 175 G HA3 -0.233 3.733 3.960 0.010 0.000 0.224 175 G C -0.131 174.770 174.900 0.002 0.000 0.990 175 G CA 0.099 45.203 45.100 0.007 0.000 0.639 175 G HN 0.615 nan 8.290 nan 0.000 0.514 176 S N 1.617 117.317 115.700 0.001 0.000 2.548 176 S HA 0.475 4.951 4.470 0.010 0.000 0.277 176 S C -0.130 174.462 174.600 -0.013 0.000 1.315 176 S CA -0.309 57.885 58.200 -0.010 0.000 1.050 176 S CB 1.170 64.361 63.200 -0.015 0.000 0.918 176 S HN 0.337 nan 8.310 nan 0.000 0.497 177 D N 1.780 122.165 120.400 -0.026 0.000 2.264 177 D HA 0.487 5.133 4.640 0.010 0.000 0.249 177 D C -0.005 176.262 176.300 -0.055 0.000 1.070 177 D CA -0.212 53.769 54.000 -0.033 0.000 0.912 177 D CB 1.339 42.118 40.800 -0.036 0.000 1.193 177 D HN 0.323 nan 8.370 nan 0.000 0.427 178 V N -0.539 119.343 119.914 -0.053 0.000 3.078 178 V HA 0.580 4.707 4.120 0.010 0.000 0.311 178 V C -0.487 175.561 176.094 -0.077 0.000 1.138 178 V CA -1.143 61.113 62.300 -0.072 0.000 1.007 178 V CB 2.175 33.973 31.823 -0.042 0.000 1.045 178 V HN 0.246 nan 8.190 nan 0.000 0.432 179 N N 1.733 120.370 118.700 -0.105 0.000 2.422 179 N HA 0.509 5.255 4.740 0.010 0.000 0.264 179 N C -0.537 174.943 175.510 -0.050 0.000 1.063 179 N CA -0.051 52.943 53.050 -0.094 0.000 0.959 179 N CB 1.648 40.050 38.487 -0.140 0.000 1.087 179 N HN 0.950 nan 8.380 nan 0.000 0.483 180 V N 1.264 121.162 119.914 -0.026 0.000 2.459 180 V HA 0.421 4.548 4.120 0.010 0.000 0.295 180 V C -0.213 175.882 176.094 0.002 0.000 1.029 180 V CA -0.725 61.572 62.300 -0.005 0.000 0.874 180 V CB 1.495 33.323 31.823 0.008 0.000 0.985 180 V HN 0.655 nan 8.190 nan 0.000 0.438 181 E N 4.521 124.727 120.200 0.010 0.000 2.129 181 E HA 0.511 4.868 4.350 0.010 0.000 0.268 181 E C -0.224 176.393 176.600 0.029 0.000 0.900 181 E CA -0.545 55.865 56.400 0.018 0.000 0.755 181 E CB 1.320 31.031 29.700 0.019 0.000 1.117 181 E HN 0.975 nan 8.360 nan 0.000 0.410 182 T N 2.046 116.616 114.554 0.027 0.000 2.909 182 T HA 0.520 4.876 4.350 0.010 0.000 0.286 182 T C 0.350 175.069 174.700 0.032 0.000 1.002 182 T CA -0.731 61.387 62.100 0.030 0.000 1.074 182 T CB 0.904 69.786 68.868 0.024 0.000 0.984 182 T HN 0.340 nan 8.240 nan 0.000 0.495 183 L N 0.000 121.245 121.223 0.036 0.000 2.949 183 L HA 0.000 4.346 4.340 0.010 0.000 0.249 183 L CA 0.000 54.858 54.840 0.031 0.000 0.813 183 L CB 0.000 42.083 42.059 0.040 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502