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 3cy4_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTcDLVGEKG KESEKELALL KRLTPLFQKS FESTVGQSPD MYSYVFRVcR DATA SEQUENCE EAGQHSSGAG LVQIQKSNGK ETVVGRFNET QIFQGSNWIM LIYKGGDEYD DATA SEQUENCE NHcGREQRRA VVMIScNRHT LADNFNPVSE ERGKVQDcFY LFEMDSSLAc DATA SEQUENCE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.636 176.600 0.060 0.000 0.988 4 K CA 0.000 56.353 56.287 0.109 0.000 0.838 4 K CB 0.000 32.523 32.500 0.038 0.000 1.064 5 T N -0.463 114.142 114.554 0.084 0.000 2.742 5 T HA 0.461 4.837 4.350 0.044 0.000 0.282 5 T C -0.730 174.043 174.700 0.120 0.000 1.025 5 T CA -0.564 61.469 62.100 -0.112 0.000 1.020 5 T CB 1.033 69.828 68.868 -0.122 0.000 1.317 5 T HN 0.286 nan 8.240 nan 0.000 0.538 6 c N 2.638 121.228 118.600 -0.016 0.000 2.611 6 c HA 0.398 4.994 4.570 0.044 0.000 0.416 6 c C 0.248 174.430 174.090 0.155 0.000 1.366 6 c CA -0.022 56.411 56.329 0.174 0.000 1.761 6 c CB -0.737 41.843 42.510 0.115 0.000 2.619 6 c HN 0.777 nan 8.230 nan 0.000 0.606 7 D N 1.848 122.340 120.400 0.153 0.000 2.375 7 D HA 0.621 5.287 4.640 0.044 0.000 0.247 7 D C -0.636 175.723 176.300 0.099 0.000 1.061 7 D CA -0.264 53.793 54.000 0.095 0.000 0.834 7 D CB 0.915 41.745 40.800 0.050 0.000 1.247 7 D HN 0.402 nan 8.370 nan 0.000 0.489 8 L N 1.727 123.002 121.223 0.087 0.000 2.365 8 L HA 0.493 4.860 4.340 0.044 0.000 0.267 8 L C 0.541 177.452 176.870 0.067 0.000 1.033 8 L CA -1.428 53.465 54.840 0.089 0.000 0.802 8 L CB 1.581 43.693 42.059 0.088 0.000 1.267 8 L HN 0.125 nan 8.230 nan 0.000 0.457 9 V N 1.138 121.092 119.914 0.067 0.000 2.740 9 V HA 0.568 4.714 4.120 0.044 0.000 0.303 9 V C 0.394 176.513 176.094 0.041 0.000 1.054 9 V CA 0.962 63.292 62.300 0.050 0.000 1.106 9 V CB 0.504 32.356 31.823 0.049 0.000 0.957 9 V HN 0.945 nan 8.190 nan 0.000 0.486 10 G N 5.023 113.842 108.800 0.032 0.000 2.784 10 G HA2 -0.066 3.920 3.960 0.044 0.000 0.686 10 G HA3 -0.066 3.920 3.960 0.044 0.000 0.686 10 G C -0.579 174.336 174.900 0.025 0.000 1.156 10 G CA -0.154 44.962 45.100 0.026 0.000 0.757 10 G HN 1.330 nan 8.290 nan 0.000 0.642 11 E N 1.540 121.752 120.200 0.020 0.000 2.391 11 E HA 0.337 4.713 4.350 0.044 0.000 0.255 11 E C 0.582 177.195 176.600 0.020 0.000 1.187 11 E CA -0.478 55.933 56.400 0.018 0.000 0.941 11 E CB 0.999 30.707 29.700 0.014 0.000 1.010 11 E HN 0.664 nan 8.360 nan 0.000 0.458 12 K N 0.169 120.580 120.400 0.020 0.000 2.472 12 K HA 0.011 4.358 4.320 0.044 0.000 0.280 12 K C 0.626 177.237 176.600 0.018 0.000 1.028 12 K CA 1.163 57.463 56.287 0.021 0.000 1.045 12 K CB -0.291 32.221 32.500 0.019 0.000 0.902 12 K HN 0.827 nan 8.250 nan 0.000 0.478 13 G N 3.815 112.627 108.800 0.020 0.000 2.213 13 G HA2 -0.240 3.746 3.960 0.044 0.000 0.226 13 G HA3 -0.240 3.746 3.960 0.044 0.000 0.226 13 G C 0.461 175.371 174.900 0.017 0.000 0.992 13 G CA 0.343 45.454 45.100 0.017 0.000 0.632 13 G HN 0.674 nan 8.290 nan 0.000 0.511 14 K N 0.446 120.858 120.400 0.019 0.000 2.447 14 K HA 0.239 4.585 4.320 0.044 0.000 0.205 14 K C 0.357 176.971 176.600 0.023 0.000 1.059 14 K CA -0.217 56.081 56.287 0.018 0.000 1.065 14 K CB 0.944 33.453 32.500 0.016 0.000 0.885 14 K HN 0.491 nan 8.250 nan 0.000 0.545 15 E N 1.447 121.664 120.200 0.027 0.000 2.374 15 E HA 0.075 4.451 4.350 0.044 0.000 0.260 15 E C -0.290 176.330 176.600 0.034 0.000 1.101 15 E CA -0.258 56.163 56.400 0.035 0.000 0.907 15 E CB 1.126 30.851 29.700 0.042 0.000 1.014 15 E HN -0.090 nan 8.360 nan 0.000 0.427 16 S N 1.509 117.232 115.700 0.039 0.000 2.516 16 S HA -0.039 4.457 4.470 0.044 0.000 0.282 16 S C 0.926 175.549 174.600 0.037 0.000 1.286 16 S CA -0.394 57.827 58.200 0.036 0.000 1.066 16 S CB 0.427 63.652 63.200 0.042 0.000 0.884 16 S HN 0.413 nan 8.310 nan 0.000 0.491 17 E N 4.451 124.668 120.200 0.028 0.000 2.204 17 E HA -0.086 4.291 4.350 0.044 0.000 0.194 17 E C 1.602 178.219 176.600 0.028 0.000 0.989 17 E CA 0.994 57.410 56.400 0.027 0.000 0.824 17 E CB -0.003 29.708 29.700 0.018 0.000 0.756 17 E HN 0.718 nan 8.360 nan 0.000 0.477 18 K N 0.754 121.171 120.400 0.029 0.000 2.057 18 K HA -0.098 4.248 4.320 0.044 0.000 0.206 18 K C 2.111 178.739 176.600 0.047 0.000 1.050 18 K CA 0.974 57.279 56.287 0.030 0.000 0.935 18 K CB 0.006 32.523 32.500 0.029 0.000 0.715 18 K HN 0.117 nan 8.250 nan 0.000 0.439 19 E N 0.865 121.102 120.200 0.063 0.000 2.106 19 E HA -0.144 4.232 4.350 0.044 0.000 0.192 19 E C 2.091 178.738 176.600 0.079 0.000 0.984 19 E CA 0.794 57.245 56.400 0.084 0.000 0.806 19 E CB -0.049 29.710 29.700 0.098 0.000 0.750 19 E HN 0.223 nan 8.360 nan 0.000 0.458 20 L N 0.590 121.854 121.223 0.067 0.000 2.083 20 L HA -0.184 4.182 4.340 0.044 0.000 0.209 20 L C 2.561 179.466 176.870 0.058 0.000 1.083 20 L CA 1.040 55.920 54.840 0.067 0.000 0.752 20 L CB -0.399 41.692 42.059 0.053 0.000 0.899 20 L HN 0.133 nan 8.230 nan 0.000 0.433 21 A N -0.272 122.573 122.820 0.041 0.000 1.969 21 A HA -0.122 4.224 4.320 0.044 0.000 0.218 21 A C 2.236 179.835 177.584 0.024 0.000 1.169 21 A CA 1.203 53.255 52.037 0.025 0.000 0.635 21 A CB -0.526 18.481 19.000 0.012 0.000 0.810 21 A HN 0.359 nan 8.150 nan 0.000 0.445 22 L N -0.662 120.583 121.223 0.037 0.000 2.109 22 L HA -0.097 4.269 4.340 0.044 0.000 0.207 22 L C 2.443 179.353 176.870 0.066 0.000 1.086 22 L CA 0.661 55.521 54.840 0.035 0.000 0.760 22 L CB -0.381 41.700 42.059 0.036 0.000 0.910 22 L HN 0.378 nan 8.230 nan 0.000 0.437 23 L N -0.580 120.706 121.223 0.106 0.000 2.083 23 L HA -0.204 4.162 4.340 0.044 0.000 0.209 23 L C 2.705 179.662 176.870 0.145 0.000 1.083 23 L CA 0.994 55.948 54.840 0.191 0.000 0.752 23 L CB -0.513 41.672 42.059 0.210 0.000 0.899 23 L HN 0.208 nan 8.230 nan 0.000 0.433 24 K N 0.113 120.551 120.400 0.063 0.000 2.057 24 K HA -0.190 4.157 4.320 0.044 0.000 0.207 24 K C 2.097 178.651 176.600 -0.076 0.000 1.049 24 K CA 1.204 57.482 56.287 -0.015 0.000 0.931 24 K CB -0.394 32.102 32.500 -0.006 0.000 0.714 24 K HN 0.249 nan 8.250 nan 0.000 0.440 25 R N 0.895 121.371 120.500 -0.040 0.000 2.120 25 R HA -0.026 4.340 4.340 0.044 0.000 0.234 25 R C 1.916 178.169 176.300 -0.077 0.000 1.123 25 R CA 0.893 56.960 56.100 -0.055 0.000 0.975 25 R CB -0.037 30.244 30.300 -0.032 0.000 0.866 25 R HN 0.119 nan 8.270 nan 0.000 0.446 26 L N 0.154 121.345 121.223 -0.054 0.000 2.591 26 L HA 0.048 4.414 4.340 0.044 0.000 0.228 26 L C 1.607 178.292 176.870 -0.308 0.000 1.133 26 L CA 0.181 54.996 54.840 -0.042 0.000 0.880 26 L CB 0.039 42.178 42.059 0.134 0.000 1.033 26 L HN 0.187 nan 8.230 nan 0.000 0.450 27 T N 0.687 114.845 114.554 -0.659 0.000 2.721 27 T HA -0.140 4.236 4.350 0.044 0.000 0.268 27 T C -0.554 173.642 174.700 -0.839 0.000 1.038 27 T CA 1.368 62.613 62.100 -1.425 0.000 1.145 27 T CB -0.973 67.406 68.868 -0.816 0.000 0.858 27 T HN 0.261 nan 8.240 nan 0.000 0.459 28 P HA 0.058 nan 4.420 nan 0.000 0.223 28 P C 1.064 178.307 177.300 -0.096 0.000 1.144 28 P CA 0.797 63.782 63.100 -0.191 0.000 0.783 28 P CB -0.189 31.444 31.700 -0.111 0.000 0.771 29 L N -3.629 117.561 121.223 -0.055 0.000 2.554 29 L HA 0.085 4.451 4.340 0.044 0.000 0.225 29 L C 1.762 178.747 176.870 0.191 0.000 1.104 29 L CA 0.035 54.946 54.840 0.117 0.000 0.866 29 L CB -0.613 41.566 42.059 0.201 0.000 1.047 29 L HN -0.099 nan 8.230 nan 0.000 0.468 30 F N 1.358 121.265 119.950 -0.071 0.000 2.115 30 F HA -0.275 4.279 4.527 0.044 0.000 0.300 30 F C 2.466 178.170 175.800 -0.159 0.000 1.092 30 F CA 1.247 59.171 58.000 -0.126 0.000 1.245 30 F CB -0.966 37.965 39.000 -0.114 0.000 0.995 30 F HN 0.233 nan 8.300 nan 0.000 0.481 31 Q N -0.135 119.703 119.800 0.063 0.000 2.444 31 Q HA -0.021 4.346 4.340 0.044 0.000 0.206 31 Q C 0.454 176.376 176.000 -0.131 0.000 0.948 31 Q CA 0.322 56.099 55.803 -0.043 0.000 0.946 31 Q CB 0.150 28.867 28.738 -0.035 0.000 1.027 31 Q HN 0.355 nan 8.270 nan 0.000 0.513 32 K N 0.348 120.641 120.400 -0.177 0.000 2.098 32 K HA 0.372 4.718 4.320 0.044 0.000 0.244 32 K C -0.275 175.987 176.600 -0.564 0.000 1.014 32 K CA -0.186 55.866 56.287 -0.391 0.000 0.917 32 K CB 1.331 33.541 32.500 -0.484 0.000 1.072 32 K HN -0.193 nan 8.250 nan 0.000 0.477 33 S N 0.973 116.200 115.700 -0.788 0.000 2.575 33 S HA 0.587 5.083 4.470 0.044 0.000 0.278 33 S C -1.673 172.415 174.600 -0.853 0.000 1.139 33 S CA -0.790 57.016 58.200 -0.656 0.000 0.954 33 S CB 0.348 63.349 63.200 -0.331 0.000 1.054 33 S HN 0.393 nan 8.310 nan 0.000 0.483 34 F N 2.599 122.409 119.950 -0.233 0.000 2.495 34 F HA 0.678 5.214 4.527 0.015 0.000 0.327 34 F C 0.427 176.128 175.800 -0.165 0.000 1.103 34 F CA -0.656 57.219 58.000 -0.207 0.000 0.949 34 F CB 1.636 40.409 39.000 -0.377 0.000 1.142 34 F HN 0.426 nan 8.300 nan 0.000 0.457 35 E N 1.391 121.761 120.200 0.283 0.000 2.367 35 E HA 0.586 4.962 4.350 0.044 0.000 0.273 35 E C -1.736 175.189 176.600 0.543 0.000 0.903 35 E CA -0.492 56.131 56.400 0.371 0.000 0.764 35 E CB 2.437 32.260 29.700 0.205 0.000 1.252 35 E HN 0.554 nan 8.360 nan 0.000 0.446 36 S N 1.578 117.605 115.700 0.545 0.000 2.592 36 S HA 0.402 4.898 4.470 0.044 0.000 0.275 36 S C -1.513 173.306 174.600 0.365 0.000 1.169 36 S CA -0.449 57.998 58.200 0.411 0.000 0.958 36 S CB 1.159 64.562 63.200 0.338 0.000 1.095 36 S HN 0.369 nan 8.310 nan 0.000 0.471 37 T N 4.326 119.028 114.554 0.246 0.000 2.767 37 T HA 0.687 5.063 4.350 0.044 0.000 0.284 37 T C -0.039 174.767 174.700 0.177 0.000 0.973 37 T CA -0.386 61.834 62.100 0.199 0.000 0.996 37 T CB 0.936 69.882 68.868 0.129 0.000 0.927 37 T HN 1.001 nan 8.240 nan 0.000 0.456 38 V N 0.002 120.036 119.914 0.200 0.000 3.182 38 V HA 1.068 5.214 4.120 0.044 0.000 0.308 38 V C 0.062 176.208 176.094 0.087 0.000 1.240 38 V CA -0.387 62.006 62.300 0.155 0.000 1.063 38 V CB 1.174 33.126 31.823 0.214 0.000 1.076 38 V HN 1.339 nan 8.190 nan 0.000 0.446 39 G N 0.890 109.714 108.800 0.039 0.000 2.730 39 G HA2 0.036 4.022 3.960 0.044 0.000 0.686 39 G HA3 0.036 4.022 3.960 0.044 0.000 0.686 39 G C -1.061 173.792 174.900 -0.077 0.000 1.343 39 G CA -0.062 45.011 45.100 -0.044 0.000 0.826 39 G HN 1.200 nan 8.290 nan 0.000 0.582 40 Q N -0.648 119.096 119.800 -0.093 0.000 2.351 40 Q HA 0.677 5.043 4.340 0.044 0.000 0.273 40 Q C 0.555 176.492 176.000 -0.106 0.000 1.077 40 Q CA -0.412 55.345 55.803 -0.077 0.000 0.843 40 Q CB 1.998 30.708 28.738 -0.047 0.000 1.367 40 Q HN 0.919 nan 8.270 nan 0.000 0.449 41 S N 1.600 117.253 115.700 -0.079 0.000 2.558 41 S HA 0.046 4.542 4.470 0.044 0.000 0.287 41 S C -1.551 173.011 174.600 -0.064 0.000 1.321 41 S CA -0.800 57.355 58.200 -0.075 0.000 1.048 41 S CB 0.288 63.462 63.200 -0.044 0.000 0.844 41 S HN 0.496 nan 8.310 nan 0.000 0.512 42 P HA 0.301 nan 4.420 nan 0.000 0.254 42 P C -0.729 176.502 177.300 -0.116 0.000 1.494 42 P CA -0.027 63.036 63.100 -0.062 0.000 0.961 42 P CB 0.062 31.749 31.700 -0.022 0.000 1.493 43 D N 0.359 120.631 120.400 -0.214 0.000 2.772 43 D HA 0.138 4.804 4.640 0.044 0.000 0.272 43 D C 0.222 175.979 176.300 -0.906 0.000 1.314 43 D CA -0.177 53.524 54.000 -0.498 0.000 0.835 43 D CB 0.357 40.968 40.800 -0.316 0.000 1.080 43 D HN 0.255 nan 8.370 nan 0.000 0.482 44 M N 1.173 120.462 119.600 -0.519 0.000 2.188 44 M HA 0.217 4.723 4.480 0.044 0.000 0.354 44 M C -1.330 174.741 176.300 -0.381 0.000 1.342 44 M CA 0.120 55.190 55.300 -0.383 0.000 1.117 44 M CB 0.357 32.865 32.600 -0.153 0.000 1.670 44 M HN -0.059 nan 8.290 nan 0.000 0.466 45 Y N 1.807 122.091 120.300 -0.027 0.000 2.524 45 Y HA 0.517 5.093 4.550 0.043 0.000 0.344 45 Y C -0.167 175.666 175.900 -0.113 0.000 1.012 45 Y CA -1.177 56.837 58.100 -0.143 0.000 1.068 45 Y CB 2.104 40.343 38.460 -0.369 0.000 1.249 45 Y HN 0.582 nan 8.280 nan 0.000 0.468 46 S N 1.681 117.404 115.700 0.037 0.000 2.530 46 S HA 0.493 4.989 4.470 0.044 0.000 0.322 46 S C -1.654 172.965 174.600 0.032 0.000 1.085 46 S CA -0.474 57.780 58.200 0.089 0.000 1.096 46 S CB -0.047 63.208 63.200 0.091 0.000 0.988 46 S HN 0.507 nan 8.310 nan 0.000 0.466 47 Y N 3.218 123.694 120.300 0.293 0.000 2.320 47 Y HA 0.538 5.114 4.550 0.044 0.000 0.334 47 Y C 0.121 176.201 175.900 0.301 0.000 1.055 47 Y CA -0.647 57.638 58.100 0.309 0.000 1.143 47 Y CB 1.528 40.279 38.460 0.484 0.000 1.193 47 Y HN 0.355 nan 8.280 nan 0.000 0.477 48 V N 5.329 125.425 119.914 0.303 0.000 2.487 48 V HA 0.345 4.491 4.120 0.044 0.000 0.298 48 V C -1.015 175.148 176.094 0.114 0.000 1.028 48 V CA -0.956 61.438 62.300 0.157 0.000 0.860 48 V CB 1.441 33.313 31.823 0.082 0.000 0.991 48 V HN 0.546 nan 8.190 nan 0.000 0.427 49 F N 5.754 125.557 119.950 -0.246 0.000 2.540 49 F HA 0.817 5.358 4.527 0.022 0.000 0.317 49 F C -0.301 175.450 175.800 -0.082 0.000 1.104 49 F CA -0.803 57.040 58.000 -0.262 0.000 0.913 49 F CB 1.560 40.138 39.000 -0.703 0.000 1.170 49 F HN 0.405 nan 8.300 nan 0.000 0.450 50 R N 3.972 124.124 120.500 -0.580 0.000 2.725 50 R HA 0.628 4.994 4.340 0.044 0.000 0.277 50 R C -1.773 174.151 176.300 -0.627 0.000 0.987 50 R CA -1.290 54.441 56.100 -0.614 0.000 0.901 50 R CB 2.486 32.585 30.300 -0.335 0.000 1.207 50 R HN 0.474 nan 8.270 nan 0.000 0.463 51 V N 2.061 121.697 119.914 -0.464 0.000 2.353 51 V HA 0.054 4.200 4.120 0.044 0.000 0.264 51 V C 0.513 176.344 176.094 -0.439 0.000 1.049 51 V CA -0.380 61.799 62.300 -0.202 0.000 0.896 51 V CB 0.736 32.592 31.823 0.056 0.000 1.025 51 V HN 1.052 nan 8.190 nan 0.000 0.475 52 c N 4.529 122.850 118.600 -0.465 0.000 4.358 52 c HA -0.132 4.464 4.570 0.044 0.000 0.287 52 c C 0.882 174.107 174.090 -1.442 0.000 1.414 52 c CA 0.477 56.224 56.329 -0.970 0.000 1.949 52 c CB -2.525 39.261 42.510 -1.207 0.000 1.274 52 c HN 0.885 nan 8.230 nan 0.000 0.793 53 R N -0.084 119.681 120.500 -1.224 0.000 2.774 53 R HA 0.534 4.900 4.340 0.044 0.000 0.272 53 R C -0.353 175.609 176.300 -0.562 0.000 1.000 53 R CA -0.799 54.733 56.100 -0.946 0.000 0.906 53 R CB 0.733 30.736 30.300 -0.494 0.000 1.227 53 R HN 0.310 nan 8.270 nan 0.000 0.468 54 E N 0.904 121.000 120.200 -0.173 0.000 2.406 54 E HA 0.128 4.504 4.350 0.044 0.000 0.258 54 E C 0.138 176.726 176.600 -0.021 0.000 1.043 54 E CA 0.393 56.840 56.400 0.079 0.000 0.929 54 E CB 0.799 30.552 29.700 0.088 0.000 0.969 54 E HN 0.635 nan 8.360 nan 0.000 0.462 55 A N 3.923 126.750 122.820 0.011 0.000 2.252 55 A HA 0.356 4.702 4.320 0.044 0.000 0.213 55 A C 1.006 178.600 177.584 0.016 0.000 1.188 55 A CA 0.479 52.508 52.037 -0.013 0.000 0.863 55 A CB 0.157 19.161 19.000 0.007 0.000 0.893 55 A HN 0.605 nan 8.150 nan 0.000 0.495 56 G N -1.784 107.039 108.800 0.040 0.000 2.552 56 G HA2 0.466 4.452 3.960 0.044 0.000 0.318 56 G HA3 0.466 4.452 3.960 0.044 0.000 0.318 56 G C 0.004 174.942 174.900 0.063 0.000 1.240 56 G CA -0.204 44.938 45.100 0.069 0.000 1.002 56 G HN 0.024 nan 8.290 nan 0.000 0.493 57 Q N -0.768 119.099 119.800 0.112 0.000 2.188 57 Q HA 0.143 4.509 4.340 0.044 0.000 0.212 57 Q C -0.013 175.832 176.000 -0.258 0.000 0.846 57 Q CA 0.129 55.895 55.803 -0.063 0.000 0.989 57 Q CB 0.645 29.303 28.738 -0.133 0.000 1.114 57 Q HN 0.700 nan 8.270 nan 0.000 0.488 58 H N -1.301 117.758 119.070 -0.018 0.000 2.767 58 H HA 0.244 4.826 4.556 0.042 0.000 0.260 58 H C 0.142 175.455 175.328 -0.024 0.000 1.172 58 H CA -0.337 55.699 56.048 -0.020 0.000 1.048 58 H CB 0.758 30.507 29.762 -0.022 0.000 1.697 58 H HN -0.039 nan 8.280 nan 0.000 0.606 59 S N -0.156 115.578 115.700 0.056 0.000 3.581 59 S HA -0.222 4.274 4.470 0.044 0.000 0.354 59 S C 1.309 175.914 174.600 0.008 0.000 1.059 59 S CA 0.926 59.140 58.200 0.024 0.000 1.060 59 S CB -1.551 61.653 63.200 0.007 0.000 0.908 59 S HN 0.583 nan 8.310 nan 0.000 0.475 60 S N -0.154 115.554 115.700 0.014 0.000 2.562 60 S HA 0.361 4.857 4.470 0.044 0.000 0.221 60 S C 1.664 176.195 174.600 -0.115 0.000 0.975 60 S CA 0.526 58.703 58.200 -0.038 0.000 0.918 60 S CB 0.244 63.423 63.200 -0.034 0.000 0.772 60 S HN 1.638 nan 8.310 nan 0.000 0.531 61 G N 1.485 110.210 108.800 -0.126 0.000 2.160 61 G HA2 -0.169 3.817 3.960 0.044 0.000 0.244 61 G HA3 -0.169 3.817 3.960 0.044 0.000 0.244 61 G C 0.079 174.763 174.900 -0.359 0.000 1.022 61 G CA -0.079 44.817 45.100 -0.339 0.000 0.741 61 G HN 0.828 nan 8.290 nan 0.000 0.508 62 A N -0.237 122.529 122.820 -0.090 0.000 2.409 62 A HA 0.704 5.050 4.320 0.044 0.000 0.262 62 A C 1.540 179.171 177.584 0.078 0.000 1.113 62 A CA 1.117 53.128 52.037 -0.043 0.000 0.790 62 A CB 0.862 19.856 19.000 -0.010 0.000 1.046 62 A HN 1.452 nan 8.150 nan 0.000 0.496 63 G N 0.969 109.746 108.800 -0.038 0.000 2.719 63 G HA2 0.396 4.382 3.960 0.044 0.000 0.211 63 G HA3 0.396 4.382 3.960 0.044 0.000 0.211 63 G C 0.136 175.170 174.900 0.223 0.000 1.140 63 G CA 0.287 45.321 45.100 -0.110 0.000 0.790 63 G HN 0.662 nan 8.290 nan 0.000 0.529 64 L N 1.190 122.530 121.223 0.196 0.000 2.543 64 L HA 0.553 4.919 4.340 0.044 0.000 0.265 64 L C -0.981 175.943 176.870 0.089 0.000 0.945 64 L CA -1.042 53.916 54.840 0.196 0.000 0.869 64 L CB 2.325 44.493 42.059 0.181 0.000 1.294 64 L HN 0.003 nan 8.230 nan 0.000 0.405 65 V N 1.335 121.302 119.914 0.087 0.000 2.960 65 V HA 0.618 4.764 4.120 0.044 0.000 0.315 65 V C -0.893 175.225 176.094 0.039 0.000 1.087 65 V CA -0.649 61.671 62.300 0.033 0.000 0.982 65 V CB 1.774 33.610 31.823 0.021 0.000 1.039 65 V HN 0.882 nan 8.190 nan 0.000 0.437 66 Q N 2.319 122.061 119.800 -0.096 0.000 2.341 66 Q HA 0.607 4.973 4.340 0.044 0.000 0.268 66 Q C -1.474 174.401 176.000 -0.209 0.000 1.013 66 Q CA -0.612 55.005 55.803 -0.310 0.000 0.798 66 Q CB 1.656 30.108 28.738 -0.478 0.000 1.253 66 Q HN 0.874 nan 8.270 nan 0.000 0.457 67 I N 3.423 123.910 120.570 -0.138 0.000 2.315 67 I HA 0.149 4.345 4.170 0.044 0.000 0.291 67 I C -0.095 176.050 176.117 0.047 0.000 1.006 67 I CA -0.694 60.591 61.300 -0.026 0.000 1.265 67 I CB 1.606 39.616 38.000 0.016 0.000 1.387 67 I HN 0.562 nan 8.210 nan 0.000 0.475 68 Q N 6.098 125.945 119.800 0.078 0.000 2.307 68 Q HA 0.077 4.443 4.340 0.044 0.000 0.261 68 Q C 0.755 176.803 176.000 0.081 0.000 1.051 68 Q CA 0.031 55.924 55.803 0.149 0.000 0.911 68 Q CB 0.725 29.536 28.738 0.122 0.000 1.227 68 Q HN 0.316 nan 8.270 nan 0.000 0.418 69 K N 1.523 121.961 120.400 0.062 0.000 2.209 69 K HA -0.124 4.222 4.320 0.044 0.000 0.204 69 K C 1.650 178.263 176.600 0.021 0.000 1.048 69 K CA 1.416 57.722 56.287 0.031 0.000 0.940 69 K CB -0.283 32.223 32.500 0.010 0.000 0.729 69 K HN 0.745 nan 8.250 nan 0.000 0.451 70 S N 1.713 117.423 115.700 0.018 0.000 2.399 70 S HA -0.148 4.348 4.470 0.044 0.000 0.231 70 S C 1.255 175.868 174.600 0.022 0.000 1.022 70 S CA 1.467 59.676 58.200 0.014 0.000 0.983 70 S CB -0.261 62.945 63.200 0.011 0.000 0.803 70 S HN 0.472 nan 8.310 nan 0.000 0.480 71 N N -0.922 117.797 118.700 0.031 0.000 2.082 71 N HA 0.325 5.091 4.740 0.044 0.000 0.228 71 N C 1.011 176.542 175.510 0.035 0.000 1.341 71 N CA 0.289 53.357 53.050 0.030 0.000 0.873 71 N CB 0.016 38.521 38.487 0.030 0.000 1.137 71 N HN 0.537 nan 8.380 nan 0.000 0.505 72 G N 0.354 109.178 108.800 0.040 0.000 2.162 72 G HA2 -0.345 3.641 3.960 0.044 0.000 0.260 72 G HA3 -0.345 3.641 3.960 0.044 0.000 0.260 72 G C -0.063 174.866 174.900 0.049 0.000 0.976 72 G CA 0.340 45.468 45.100 0.046 0.000 0.655 72 G HN 0.466 nan 8.290 nan 0.000 0.533 73 K N 1.224 121.645 120.400 0.036 0.000 2.448 73 K HA 0.254 4.600 4.320 0.044 0.000 0.278 73 K C 0.185 176.778 176.600 -0.012 0.000 1.009 73 K CA 0.182 56.475 56.287 0.010 0.000 0.995 73 K CB 0.565 33.070 32.500 0.008 0.000 0.917 73 K HN 0.540 nan 8.250 nan 0.000 0.481 74 E N 2.091 122.252 120.200 -0.065 0.000 2.145 74 E HA 0.230 4.606 4.350 0.044 0.000 0.270 74 E C -1.219 175.301 176.600 -0.133 0.000 0.906 74 E CA -0.471 55.878 56.400 -0.085 0.000 0.761 74 E CB 1.101 30.764 29.700 -0.061 0.000 1.116 74 E HN 0.401 nan 8.360 nan 0.000 0.408 75 T N 3.199 117.680 114.554 -0.121 0.000 2.792 75 T HA 0.268 4.644 4.350 0.044 0.000 0.280 75 T C -0.562 174.057 174.700 -0.134 0.000 0.990 75 T CA -0.596 61.423 62.100 -0.136 0.000 0.960 75 T CB 1.227 70.005 68.868 -0.150 0.000 0.939 75 T HN 0.219 nan 8.240 nan 0.000 0.439 76 V N 4.781 124.623 119.914 -0.121 0.000 2.455 76 V HA 0.081 4.227 4.120 0.044 0.000 0.273 76 V C 1.332 177.355 176.094 -0.119 0.000 1.045 76 V CA 0.003 62.245 62.300 -0.097 0.000 0.976 76 V CB 0.984 32.756 31.823 -0.085 0.000 0.993 76 V HN 0.836 nan 8.190 nan 0.000 0.475 77 V N 4.088 123.934 119.914 -0.113 0.000 2.535 77 V HA 0.298 4.444 4.120 0.044 0.000 0.246 77 V C 1.112 177.206 176.094 -0.001 0.000 1.045 77 V CA 1.526 63.728 62.300 -0.164 0.000 1.058 77 V CB -0.077 31.614 31.823 -0.221 0.000 0.689 77 V HN 0.966 nan 8.190 nan 0.000 0.461 78 G N -0.397 108.438 108.800 0.058 0.000 2.742 78 G HA2 0.596 4.582 3.960 0.044 0.000 0.296 78 G HA3 0.596 4.582 3.960 0.044 0.000 0.296 78 G C -1.318 173.586 174.900 0.007 0.000 1.436 78 G CA -0.829 44.348 45.100 0.129 0.000 0.928 78 G HN 0.068 nan 8.290 nan 0.000 0.520 79 R N 0.743 121.199 120.500 -0.073 0.000 2.460 79 R HA 0.339 4.705 4.340 0.044 0.000 0.303 79 R C 0.762 176.830 176.300 -0.386 0.000 0.968 79 R CA -0.870 55.066 56.100 -0.273 0.000 0.889 79 R CB 1.312 31.458 30.300 -0.256 0.000 1.123 79 R HN 0.630 nan 8.270 nan 0.000 0.455 80 F N 1.238 120.842 119.950 -0.576 0.000 2.771 80 F HA -0.012 4.547 4.527 0.053 0.000 0.299 80 F C 1.101 176.790 175.800 -0.185 0.000 1.177 80 F CA 0.391 58.052 58.000 -0.564 0.000 1.450 80 F CB -0.535 38.093 39.000 -0.621 0.000 1.114 80 F HN 0.560 nan 8.300 nan 0.000 0.587 81 N N 0.469 118.928 118.700 -0.403 0.000 2.521 81 N HA -0.068 4.698 4.740 0.044 0.000 0.188 81 N C 0.027 175.502 175.510 -0.058 0.000 1.146 81 N CA 0.339 53.259 53.050 -0.217 0.000 0.893 81 N CB -0.206 38.098 38.487 -0.305 0.000 0.975 81 N HN 0.506 nan 8.380 nan 0.000 0.451 82 E N 0.622 120.817 120.200 -0.008 0.000 3.898 82 E HA 0.149 4.525 4.350 0.044 0.000 0.219 82 E C -1.118 175.591 176.600 0.181 0.000 1.207 82 E CA -0.352 56.091 56.400 0.071 0.000 1.240 82 E CB 1.222 30.952 29.700 0.050 0.000 1.239 82 E HN 0.170 nan 8.360 nan 0.000 0.422 83 T N 1.348 116.034 114.554 0.219 0.000 2.875 83 T HA 0.288 4.664 4.350 0.044 0.000 0.284 83 T C -0.345 174.483 174.700 0.213 0.000 0.995 83 T CA -0.330 61.956 62.100 0.309 0.000 1.060 83 T CB 1.617 70.698 68.868 0.354 0.000 0.967 83 T HN 0.223 nan 8.240 nan 0.000 0.476 84 Q N 2.547 122.470 119.800 0.204 0.000 2.347 84 Q HA 0.758 5.124 4.340 0.044 0.000 0.271 84 Q C -1.766 174.351 176.000 0.195 0.000 1.064 84 Q CA -0.812 55.111 55.803 0.201 0.000 0.800 84 Q CB 1.852 30.722 28.738 0.219 0.000 1.304 84 Q HN 0.731 nan 8.270 nan 0.000 0.438 85 I N 4.691 125.397 120.570 0.227 0.000 2.680 85 I HA 0.592 4.788 4.170 0.044 0.000 0.291 85 I C -1.930 174.333 176.117 0.243 0.000 1.244 85 I CA -0.759 60.625 61.300 0.140 0.000 1.042 85 I CB 1.257 39.311 38.000 0.091 0.000 1.277 85 I HN 0.763 nan 8.210 nan 0.000 0.423 86 F N 4.933 124.909 119.950 0.043 0.000 2.645 86 F HA 0.680 5.241 4.527 0.057 0.000 0.310 86 F C -1.357 174.377 175.800 -0.110 0.000 1.102 86 F CA -0.714 57.281 58.000 -0.009 0.000 0.952 86 F CB 1.262 40.277 39.000 0.025 0.000 1.326 86 F HN 0.539 nan 8.300 nan 0.000 0.456 87 Q N 1.411 121.152 119.800 -0.098 0.000 2.399 87 Q HA 0.873 5.239 4.340 0.044 0.000 0.276 87 Q C -1.038 174.478 176.000 -0.807 0.000 1.098 87 Q CA -1.024 54.473 55.803 -0.510 0.000 0.827 87 Q CB 2.573 31.115 28.738 -0.327 0.000 1.386 87 Q HN 1.099 nan 8.270 nan 0.000 0.443 88 G N 0.168 108.025 108.800 -1.572 0.000 3.107 88 G HA2 0.337 4.323 3.960 0.044 0.000 0.232 88 G HA3 0.337 4.323 3.960 0.044 0.000 0.232 88 G C 0.489 174.956 174.900 -0.721 0.000 1.339 88 G CA -0.247 44.063 45.100 -1.317 0.000 1.033 88 G HN 0.763 nan 8.290 nan 0.000 0.567 89 S N -0.202 115.292 115.700 -0.342 0.000 2.368 89 S HA -0.123 4.373 4.470 0.044 0.000 0.224 89 S C 1.241 175.758 174.600 -0.137 0.000 1.029 89 S CA 1.708 59.818 58.200 -0.150 0.000 0.988 89 S CB -0.197 63.001 63.200 -0.004 0.000 0.838 89 S HN 0.788 nan 8.310 nan 0.000 0.462 90 N N 0.236 118.887 118.700 -0.081 0.000 2.466 90 N HA 0.159 4.926 4.740 0.044 0.000 0.272 90 N C -0.442 175.143 175.510 0.124 0.000 1.455 90 N CA -0.714 52.349 53.050 0.021 0.000 0.875 90 N CB -0.112 38.431 38.487 0.095 0.000 1.372 90 N HN 0.819 nan 8.380 nan 0.000 0.492 91 W N -0.208 121.078 121.300 -0.022 0.000 3.066 91 W HA 0.656 5.337 4.660 0.034 0.000 0.330 91 W C -2.055 174.424 176.519 -0.067 0.000 1.253 91 W CA -0.997 56.322 57.345 -0.043 0.000 1.187 91 W CB 0.563 29.995 29.460 -0.046 0.000 1.434 91 W HN -0.273 nan 8.180 nan 0.000 0.572 92 I N 2.672 123.344 120.570 0.171 0.000 2.569 92 I HA 0.331 4.527 4.170 0.044 0.000 0.290 92 I C -0.641 175.518 176.117 0.071 0.000 1.088 92 I CA -0.983 60.306 61.300 -0.017 0.000 1.047 92 I CB 2.518 40.482 38.000 -0.059 0.000 1.237 92 I HN 0.413 nan 8.210 nan 0.000 0.421 93 M N 7.129 126.645 119.600 -0.140 0.000 2.205 93 M HA 0.530 5.036 4.480 0.044 0.000 0.344 93 M C -1.890 174.201 176.300 -0.348 0.000 1.085 93 M CA -0.762 54.361 55.300 -0.296 0.000 1.001 93 M CB 1.628 33.883 32.600 -0.575 0.000 1.626 93 M HN 0.500 nan 8.290 nan 0.000 0.442 94 L N 7.167 128.269 121.223 -0.202 0.000 2.333 94 L HA 0.693 5.059 4.340 0.044 0.000 0.280 94 L C -1.685 175.063 176.870 -0.203 0.000 1.004 94 L CA -0.211 54.524 54.840 -0.175 0.000 0.820 94 L CB 1.480 43.445 42.059 -0.156 0.000 1.247 94 L HN 0.733 nan 8.230 nan 0.000 0.416 95 I N 5.468 125.970 120.570 -0.112 0.000 2.498 95 I HA 0.338 4.534 4.170 0.044 0.000 0.290 95 I C -1.238 174.934 176.117 0.091 0.000 1.032 95 I CA -0.503 60.782 61.300 -0.025 0.000 1.073 95 I CB 1.685 39.738 38.000 0.089 0.000 1.251 95 I HN 0.535 nan 8.210 nan 0.000 0.426 96 Y N 5.662 126.041 120.300 0.131 0.000 2.345 96 Y HA 0.432 5.008 4.550 0.043 0.000 0.331 96 Y C 0.239 176.205 175.900 0.109 0.000 0.959 96 Y CA -0.991 57.183 58.100 0.124 0.000 1.204 96 Y CB 1.625 40.167 38.460 0.136 0.000 1.135 96 Y HN 0.482 nan 8.280 nan 0.000 0.477 97 K N 0.666 121.213 120.400 0.246 0.000 2.526 97 K HA 0.549 4.895 4.320 0.044 0.000 0.256 97 K C 0.678 177.341 176.600 0.104 0.000 1.035 97 K CA -0.218 56.168 56.287 0.164 0.000 1.011 97 K CB 0.854 33.432 32.500 0.131 0.000 1.343 97 K HN 0.827 nan 8.250 nan 0.000 0.510 98 G N 0.115 108.959 108.800 0.073 0.000 2.221 98 G HA2 -0.219 3.767 3.960 0.044 0.000 0.265 98 G HA3 -0.219 3.767 3.960 0.044 0.000 0.265 98 G C 0.349 175.248 174.900 -0.001 0.000 1.041 98 G CA 0.113 45.228 45.100 0.025 0.000 0.807 98 G HN 0.752 nan 8.290 nan 0.000 0.502 99 G N -0.913 107.898 108.800 0.017 0.000 2.588 99 G HA2 0.486 4.472 3.960 0.044 0.000 0.278 99 G HA3 0.486 4.472 3.960 0.044 0.000 0.278 99 G C -0.043 174.829 174.900 -0.048 0.000 1.307 99 G CA -0.140 44.946 45.100 -0.024 0.000 1.016 99 G HN 0.246 nan 8.290 nan 0.000 0.503 100 D N 0.401 120.751 120.400 -0.083 0.000 2.399 100 D HA 0.124 4.791 4.640 0.044 0.000 0.241 100 D C 0.634 176.879 176.300 -0.092 0.000 1.133 100 D CA 0.489 54.441 54.000 -0.081 0.000 0.890 100 D CB 0.835 41.578 40.800 -0.095 0.000 1.201 100 D HN 0.336 nan 8.370 nan 0.000 0.432 101 E N 0.612 120.790 120.200 -0.038 0.000 2.398 101 E HA 0.031 4.407 4.350 0.044 0.000 0.263 101 E C -0.316 176.294 176.600 0.017 0.000 1.046 101 E CA -0.086 56.320 56.400 0.011 0.000 0.908 101 E CB 0.453 30.186 29.700 0.055 0.000 0.963 101 E HN 0.313 nan 8.360 nan 0.000 0.431 102 Y N 1.458 121.815 120.300 0.095 0.000 2.379 102 Y HA -0.056 4.520 4.550 0.043 0.000 0.337 102 Y C 1.208 177.167 175.900 0.099 0.000 1.238 102 Y CA 0.274 58.445 58.100 0.118 0.000 1.405 102 Y CB 0.600 39.151 38.460 0.152 0.000 1.310 102 Y HN 0.542 nan 8.280 nan 0.000 0.569 103 D N 0.500 121.076 120.400 0.293 0.000 2.201 103 D HA -0.036 4.630 4.640 0.044 0.000 0.209 103 D C 0.161 176.537 176.300 0.127 0.000 0.961 103 D CA 1.266 55.367 54.000 0.169 0.000 0.861 103 D CB 0.055 40.935 40.800 0.134 0.000 0.997 103 D HN 0.571 nan 8.370 nan 0.000 0.486 104 N N -0.486 118.294 118.700 0.132 0.000 2.466 104 N HA 0.117 4.883 4.740 0.044 0.000 0.272 104 N C -0.738 174.599 175.510 -0.287 0.000 1.455 104 N CA -0.227 52.787 53.050 -0.060 0.000 0.875 104 N CB 0.875 39.288 38.487 -0.124 0.000 1.372 104 N HN 0.065 nan 8.380 nan 0.000 0.492 105 H N -1.096 117.948 119.070 -0.043 0.000 2.980 105 H HA 0.266 4.849 4.556 0.045 0.000 0.367 105 H C 0.051 175.236 175.328 -0.239 0.000 1.206 105 H CA -0.757 55.150 56.048 -0.236 0.000 1.126 105 H CB 1.919 31.343 29.762 -0.563 0.000 1.838 105 H HN 0.029 nan 8.280 nan 0.000 0.552 106 c N 1.215 119.747 118.600 -0.113 0.000 4.165 106 c HA -0.173 4.423 4.570 0.044 0.000 0.299 106 c C 1.647 175.759 174.090 0.037 0.000 1.445 106 c CA 1.043 57.338 56.329 -0.057 0.000 2.029 106 c CB -2.585 39.864 42.510 -0.103 0.000 1.288 106 c HN 1.298 nan 8.230 nan 0.000 0.752 107 G N 0.135 108.950 108.800 0.025 0.000 2.258 107 G HA2 -0.344 3.642 3.960 0.044 0.000 0.274 107 G HA3 -0.344 3.642 3.960 0.044 0.000 0.274 107 G C 0.551 175.499 174.900 0.080 0.000 1.021 107 G CA 0.846 45.972 45.100 0.042 0.000 0.798 107 G HN 1.220 nan 8.290 nan 0.000 0.507 108 R N -1.429 119.143 120.500 0.121 0.000 3.770 108 R HA -0.200 4.166 4.340 0.044 0.000 0.305 108 R C 0.726 177.136 176.300 0.184 0.000 1.184 108 R CA 1.387 57.587 56.100 0.167 0.000 0.823 108 R CB -1.489 28.873 30.300 0.104 0.000 1.285 108 R HN 0.884 nan 8.270 nan 0.000 0.499 109 E N 1.558 121.893 120.200 0.225 0.000 2.418 109 E HA -0.010 4.366 4.350 0.044 0.000 0.261 109 E C -0.254 176.483 176.600 0.228 0.000 1.070 109 E CA -0.050 56.477 56.400 0.211 0.000 0.931 109 E CB 0.625 30.458 29.700 0.222 0.000 0.954 109 E HN 0.130 nan 8.360 nan 0.000 0.439 110 Q N 2.688 122.573 119.800 0.142 0.000 2.332 110 Q HA 0.122 4.488 4.340 0.044 0.000 0.263 110 Q C -0.128 175.934 176.000 0.104 0.000 0.979 110 Q CA 0.069 55.922 55.803 0.083 0.000 0.885 110 Q CB 0.910 29.684 28.738 0.060 0.000 1.218 110 Q HN 0.396 nan 8.270 nan 0.000 0.405 111 R N 1.642 122.142 120.500 0.000 0.000 2.827 111 R HA 0.174 4.540 4.340 0.044 0.000 0.269 111 R C 0.151 176.553 176.300 0.170 0.000 1.048 111 R CA 0.371 56.506 56.100 0.058 0.000 1.173 111 R CB 0.380 30.632 30.300 -0.080 0.000 1.070 111 R HN 0.657 nan 8.270 nan 0.000 0.498 112 R N -0.582 120.099 120.500 0.301 0.000 2.668 112 R HA 0.643 5.010 4.340 0.044 0.000 0.272 112 R C -1.914 174.620 176.300 0.389 0.000 1.019 112 R CA -0.930 55.348 56.100 0.297 0.000 0.894 112 R CB 1.824 32.290 30.300 0.277 0.000 1.228 112 R HN 0.581 nan 8.270 nan 0.000 0.460 113 A N 2.331 125.350 122.820 0.331 0.000 2.318 113 A HA 0.644 4.990 4.320 0.044 0.000 0.324 113 A C -0.891 176.839 177.584 0.243 0.000 1.170 113 A CA -0.797 51.456 52.037 0.361 0.000 0.810 113 A CB 1.814 20.962 19.000 0.248 0.000 1.198 113 A HN 0.410 nan 8.150 nan 0.000 0.484 114 V N 3.220 123.312 119.914 0.298 0.000 2.444 114 V HA 0.452 4.598 4.120 0.044 0.000 0.294 114 V C -0.587 175.574 176.094 0.111 0.000 1.022 114 V CA -0.445 61.934 62.300 0.131 0.000 0.850 114 V CB 1.553 33.442 31.823 0.111 0.000 0.992 114 V HN 0.649 nan 8.190 nan 0.000 0.426 115 V N 6.014 125.890 119.914 -0.063 0.000 2.407 115 V HA 0.464 4.611 4.120 0.044 0.000 0.291 115 V C -0.134 175.901 176.094 -0.099 0.000 1.018 115 V CA -0.538 61.692 62.300 -0.118 0.000 0.842 115 V CB 1.613 33.197 31.823 -0.399 0.000 0.996 115 V HN 0.884 nan 8.190 nan 0.000 0.426 116 M N 7.301 126.863 119.600 -0.063 0.000 2.063 116 M HA 0.543 5.049 4.480 0.044 0.000 0.348 116 M C -0.887 175.406 176.300 -0.012 0.000 1.180 116 M CA 0.066 55.334 55.300 -0.052 0.000 1.059 116 M CB 0.303 32.848 32.600 -0.092 0.000 1.544 116 M HN 0.519 nan 8.290 nan 0.000 0.447 117 I N 4.104 124.693 120.570 0.032 0.000 2.297 117 I HA 0.304 4.500 4.170 0.044 0.000 0.291 117 I C -0.115 176.059 176.117 0.096 0.000 1.033 117 I CA -0.388 60.939 61.300 0.045 0.000 1.253 117 I CB 1.001 39.024 38.000 0.038 0.000 1.396 117 I HN 0.616 nan 8.210 nan 0.000 0.476 118 S N 4.848 120.592 115.700 0.073 0.000 2.541 118 S HA 0.202 4.698 4.470 0.044 0.000 0.283 118 S C -0.196 174.446 174.600 0.070 0.000 1.196 118 S CA -0.625 57.633 58.200 0.096 0.000 1.062 118 S CB 1.541 64.778 63.200 0.061 0.000 1.009 118 S HN 0.795 nan 8.310 nan 0.000 0.502 119 c N 4.213 122.858 118.600 0.074 0.000 2.634 119 c HA 0.381 4.977 4.570 0.044 0.000 0.418 119 c C 0.051 174.155 174.090 0.024 0.000 1.373 119 c CA -0.214 56.136 56.329 0.035 0.000 1.756 119 c CB -1.222 41.304 42.510 0.026 0.000 2.589 119 c HN 0.844 nan 8.230 nan 0.000 0.602 120 N N 4.368 123.071 118.700 0.006 0.000 2.629 120 N HA 0.267 5.033 4.740 0.044 0.000 0.277 120 N C 0.526 176.005 175.510 -0.051 0.000 1.188 120 N CA -0.474 52.577 53.050 0.002 0.000 0.835 120 N CB 0.690 39.207 38.487 0.050 0.000 1.420 120 N HN 0.813 nan 8.380 nan 0.000 0.542 121 R N 0.703 121.101 120.500 -0.169 0.000 2.241 121 R HA -0.011 4.355 4.340 0.044 0.000 0.224 121 R C 0.566 176.722 176.300 -0.240 0.000 1.101 121 R CA 0.924 56.884 56.100 -0.234 0.000 0.995 121 R CB 0.048 30.159 30.300 -0.314 0.000 0.870 121 R HN 0.549 nan 8.270 nan 0.000 0.463 122 H N -1.157 117.925 119.070 0.022 0.000 2.539 122 H HA 0.117 4.700 4.556 0.044 0.000 0.267 122 H C 0.302 175.647 175.328 0.029 0.000 0.982 122 H CA 0.636 56.698 56.048 0.023 0.000 1.146 122 H CB 0.605 30.381 29.762 0.023 0.000 1.382 122 H HN -0.027 nan 8.280 nan 0.000 0.577 123 T N 0.039 114.659 114.554 0.109 0.000 2.956 123 T HA 0.207 4.584 4.350 0.044 0.000 0.312 123 T C 0.533 175.273 174.700 0.067 0.000 1.151 123 T CA -0.645 61.511 62.100 0.094 0.000 1.024 123 T CB 1.513 70.444 68.868 0.106 0.000 1.140 123 T HN 0.019 nan 8.240 nan 0.000 0.473 124 L N 4.001 125.266 121.223 0.070 0.000 2.217 124 L HA 0.679 5.046 4.340 0.044 0.000 0.211 124 L C 0.588 177.510 176.870 0.086 0.000 1.107 124 L CA 1.633 56.511 54.840 0.063 0.000 0.783 124 L CB -0.274 41.821 42.059 0.060 0.000 0.919 124 L HN 0.848 nan 8.230 nan 0.000 0.442 125 A N -1.088 121.804 122.820 0.120 0.000 2.560 125 A HA 0.591 4.937 4.320 0.044 0.000 0.300 125 A C -1.646 176.043 177.584 0.175 0.000 1.062 125 A CA -0.480 51.639 52.037 0.135 0.000 0.767 125 A CB 0.727 19.891 19.000 0.273 0.000 1.288 125 A HN 0.089 nan 8.150 nan 0.000 0.396 126 D N 0.533 121.003 120.400 0.117 0.000 2.742 126 D HA 0.400 5.066 4.640 0.044 0.000 0.262 126 D C -0.269 176.106 176.300 0.125 0.000 1.240 126 D CA 0.336 54.428 54.000 0.154 0.000 0.752 126 D CB 0.705 41.582 40.800 0.128 0.000 1.290 126 D HN 0.782 nan 8.370 nan 0.000 0.420 127 N N 0.227 119.018 118.700 0.152 0.000 2.754 127 N HA -0.253 4.513 4.740 0.044 0.000 0.248 127 N C -0.701 174.886 175.510 0.128 0.000 1.093 127 N CA 0.359 53.481 53.050 0.120 0.000 0.699 127 N CB -1.469 37.060 38.487 0.069 0.000 1.016 127 N HN 0.314 nan 8.380 nan 0.000 0.552 128 F N 1.997 121.987 119.950 0.066 0.000 2.578 128 F HA 0.113 4.663 4.527 0.037 0.000 0.381 128 F C 0.541 176.406 175.800 0.108 0.000 1.069 128 F CA 0.213 58.249 58.000 0.059 0.000 1.231 128 F CB 0.375 39.467 39.000 0.153 0.000 1.086 128 F HN 0.155 nan 8.300 nan 0.000 0.564 129 N N 7.183 125.483 118.700 -0.667 0.000 2.455 129 N HA 0.347 5.113 4.740 0.044 0.000 0.285 129 N C -3.099 172.114 175.510 -0.494 0.000 1.080 129 N CA -1.887 50.868 53.050 -0.491 0.000 0.932 129 N CB 2.319 40.685 38.487 -0.201 0.000 1.610 129 N HN 0.194 nan 8.380 nan 0.000 0.493 130 P HA 0.087 nan 4.420 nan 0.000 0.276 130 P C 0.253 177.307 177.300 -0.409 0.000 1.235 130 P CA -0.298 62.505 63.100 -0.495 0.000 0.772 130 P CB 1.643 33.126 31.700 -0.362 0.000 0.871 131 V N 1.752 121.372 119.914 -0.490 0.000 2.690 131 V HA 0.088 4.234 4.120 0.044 0.000 0.240 131 V C 0.888 176.812 176.094 -0.284 0.000 1.078 131 V CA 1.561 63.676 62.300 -0.308 0.000 1.102 131 V CB -0.045 31.630 31.823 -0.248 0.000 0.800 131 V HN 0.772 nan 8.190 nan 0.000 0.479 132 S N -1.026 114.450 115.700 -0.375 0.000 2.615 132 S HA 0.506 5.002 4.470 0.044 0.000 0.268 132 S C -1.309 173.041 174.600 -0.417 0.000 1.146 132 S CA -0.758 57.251 58.200 -0.319 0.000 0.818 132 S CB 2.494 65.537 63.200 -0.262 0.000 1.111 132 S HN 0.326 nan 8.310 nan 0.000 0.465 133 E N 0.162 120.116 120.200 -0.410 0.000 2.246 133 E HA 0.457 4.833 4.350 0.044 0.000 0.266 133 E C -1.586 174.677 176.600 -0.561 0.000 0.880 133 E CA -0.302 55.745 56.400 -0.589 0.000 0.762 133 E CB 1.684 31.014 29.700 -0.617 0.000 1.180 133 E HN 0.615 nan 8.360 nan 0.000 0.416 134 E N 4.322 124.087 120.200 -0.726 0.000 2.055 134 E HA 0.169 4.546 4.350 0.044 0.000 0.274 134 E C -0.170 176.159 176.600 -0.453 0.000 0.949 134 E CA -0.267 55.783 56.400 -0.583 0.000 0.775 134 E CB 0.481 29.714 29.700 -0.778 0.000 1.097 134 E HN 0.582 nan 8.360 nan 0.000 0.404 135 R N 2.722 122.994 120.500 -0.380 0.000 2.600 135 R HA 0.338 4.704 4.340 0.044 0.000 0.392 135 R C 0.527 176.677 176.300 -0.250 0.000 1.032 135 R CA -0.062 55.777 56.100 -0.435 0.000 1.139 135 R CB 0.480 30.396 30.300 -0.641 0.000 1.400 135 R HN 0.404 nan 8.270 nan 0.000 0.566 136 G N 1.064 109.763 108.800 -0.168 0.000 3.605 136 G HA2 0.193 4.179 3.960 0.044 0.000 0.277 136 G HA3 0.193 4.179 3.960 0.044 0.000 0.277 136 G C -0.384 174.480 174.900 -0.061 0.000 1.093 136 G CA -0.345 44.705 45.100 -0.084 0.000 0.821 136 G HN 0.085 nan 8.290 nan 0.000 0.532 137 K N -0.463 119.899 120.400 -0.063 0.000 2.238 137 K HA 0.404 4.750 4.320 0.044 0.000 0.239 137 K C 1.288 177.876 176.600 -0.019 0.000 0.987 137 K CA -0.748 55.524 56.287 -0.025 0.000 0.857 137 K CB 2.422 34.926 32.500 0.007 0.000 1.154 137 K HN -0.077 nan 8.250 nan 0.000 0.439 138 V N -1.791 118.122 119.914 -0.002 0.000 3.041 138 V HA -0.088 4.058 4.120 0.044 0.000 0.260 138 V C 0.273 176.380 176.094 0.022 0.000 1.105 138 V CA 0.884 63.185 62.300 0.003 0.000 1.125 138 V CB -1.256 30.570 31.823 0.005 0.000 0.730 138 V HN 0.887 nan 8.190 nan 0.000 0.479 139 Q N -2.160 117.662 119.800 0.036 0.000 2.756 139 Q HA 0.293 4.659 4.340 0.044 0.000 0.295 139 Q C -1.273 174.781 176.000 0.089 0.000 0.903 139 Q CA -0.358 55.483 55.803 0.064 0.000 0.768 139 Q CB 0.466 29.238 28.738 0.056 0.000 1.472 139 Q HN 0.098 nan 8.270 nan 0.000 0.416 140 D N -0.658 119.815 120.400 0.120 0.000 2.716 140 D HA -0.137 4.529 4.640 0.044 0.000 0.239 140 D C -0.649 175.814 176.300 0.272 0.000 1.125 140 D CA 0.835 54.931 54.000 0.159 0.000 0.681 140 D CB -1.832 39.033 40.800 0.110 0.000 1.070 140 D HN 0.599 nan 8.370 nan 0.000 0.432 141 c N 0.461 119.217 118.600 0.260 0.000 2.403 141 c HA 0.825 5.421 4.570 0.044 0.000 0.361 141 c C 0.406 174.768 174.090 0.452 0.000 1.274 141 c CA -0.421 56.054 56.329 0.243 0.000 2.433 141 c CB 0.325 42.892 42.510 0.096 0.000 2.323 141 c HN 0.413 nan 8.230 nan 0.000 0.614 142 F N -1.342 118.649 119.950 0.068 0.000 2.769 142 F HA 0.534 5.086 4.527 0.042 0.000 0.313 142 F C -1.921 173.892 175.800 0.021 0.000 1.146 142 F CA -1.547 56.531 58.000 0.129 0.000 0.934 142 F CB 0.231 39.298 39.000 0.110 0.000 1.283 142 F HN 0.466 nan 8.300 nan 0.000 0.443 143 Y N 2.310 122.689 120.300 0.133 0.000 2.330 143 Y HA 0.689 5.265 4.550 0.043 0.000 0.336 143 Y C -0.455 175.406 175.900 -0.065 0.000 1.036 143 Y CA -0.862 57.179 58.100 -0.098 0.000 1.125 143 Y CB 1.790 40.279 38.460 0.048 0.000 1.194 143 Y HN 0.736 nan 8.280 nan 0.000 0.469 144 L N 4.435 125.493 121.223 -0.275 0.000 2.329 144 L HA 0.718 5.084 4.340 0.044 0.000 0.279 144 L C -1.740 174.725 176.870 -0.675 0.000 1.014 144 L CA -0.693 54.034 54.840 -0.189 0.000 0.814 144 L CB 0.503 42.542 42.059 -0.033 0.000 1.257 144 L HN 0.423 nan 8.230 nan 0.000 0.424 145 F N 1.797 121.663 119.950 -0.141 0.000 2.613 145 F HA 0.651 5.205 4.527 0.045 0.000 0.314 145 F C -0.138 175.527 175.800 -0.226 0.000 1.075 145 F CA -0.686 57.156 58.000 -0.264 0.000 0.945 145 F CB 1.949 40.768 39.000 -0.301 0.000 1.310 145 F HN 0.395 nan 8.300 nan 0.000 0.467 146 E N 1.471 121.629 120.200 -0.070 0.000 2.343 146 E HA 0.739 5.115 4.350 0.044 0.000 0.270 146 E C -1.359 175.220 176.600 -0.034 0.000 0.895 146 E CA -1.053 55.310 56.400 -0.062 0.000 0.767 146 E CB 3.414 33.066 29.700 -0.081 0.000 1.248 146 E HN 0.633 nan 8.360 nan 0.000 0.440 147 M N 1.231 120.831 119.600 -0.000 0.000 2.562 147 M HA 0.289 4.796 4.480 0.044 0.000 0.281 147 M C -2.167 174.141 176.300 0.015 0.000 1.195 147 M CA -0.649 54.667 55.300 0.026 0.000 0.888 147 M CB 2.248 34.871 32.600 0.037 0.000 1.731 147 M HN 0.362 nan 8.290 nan 0.000 0.493 148 D N 1.718 122.131 120.400 0.022 0.000 2.181 148 D HA 0.697 5.363 4.640 0.044 0.000 0.248 148 D C -1.360 174.955 176.300 0.026 0.000 1.020 148 D CA 0.161 54.180 54.000 0.032 0.000 0.891 148 D CB 2.114 42.944 40.800 0.049 0.000 1.187 148 D HN 0.517 nan 8.370 nan 0.000 0.443 149 S N -0.546 115.171 115.700 0.029 0.000 2.570 149 S HA 0.173 4.669 4.470 0.044 0.000 0.286 149 S C 0.710 175.319 174.600 0.016 0.000 1.143 149 S CA -0.444 57.771 58.200 0.026 0.000 0.921 149 S CB 0.901 64.113 63.200 0.019 0.000 1.108 149 S HN 0.298 nan 8.310 nan 0.000 0.456 150 S N 4.199 119.905 115.700 0.010 0.000 2.447 150 S HA -0.013 4.483 4.470 0.044 0.000 0.233 150 S C 1.664 176.255 174.600 -0.016 0.000 1.006 150 S CA 0.697 58.890 58.200 -0.011 0.000 0.957 150 S CB -0.659 62.532 63.200 -0.015 0.000 0.773 150 S HN 0.715 nan 8.310 nan 0.000 0.507 151 L N 0.702 121.920 121.223 -0.009 0.000 2.362 151 L HA 0.091 4.457 4.340 0.044 0.000 0.219 151 L C 2.730 179.585 176.870 -0.026 0.000 1.134 151 L CA 0.902 55.731 54.840 -0.018 0.000 0.807 151 L CB -0.553 41.499 42.059 -0.012 0.000 0.927 151 L HN 0.486 nan 8.230 nan 0.000 0.447 152 A N -1.411 121.399 122.820 -0.017 0.000 2.218 152 A HA 0.064 4.410 4.320 0.044 0.000 0.209 152 A C 0.952 178.513 177.584 -0.038 0.000 1.168 152 A CA -0.205 51.816 52.037 -0.026 0.000 0.804 152 A CB -0.483 18.526 19.000 0.015 0.000 0.834 152 A HN 0.401 nan 8.150 nan 0.000 0.482 153 c N 0.364 118.944 118.600 -0.033 0.000 2.536 153 c HA 0.652 5.248 4.570 0.044 0.000 0.396 153 c C 0.944 175.004 174.090 -0.050 0.000 1.279 153 c CA -0.327 55.980 56.329 -0.037 0.000 2.148 153 c CB 0.525 43.012 42.510 -0.038 0.000 2.584 153 c HN 0.480 nan 8.230 nan 0.000 0.579 154 S N 0.000 115.669 115.700 -0.051 0.000 2.498 154 S HA 0.000 4.496 4.470 0.044 0.000 0.327 154 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 154 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517