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 2cnt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTISILSTT DLPAAWQIEQ RAHAFPWSEK TFFGNQGERY LNLKLTADDR DATA SEQUENCE MAAFAITQVV LDEATLFNIA VDPDFQRRGL GRMLLEHLID ELETRGVVTL DATA SEQUENCE WLEVRASNAA AIALYESLGF NEATIRRNYY PTAQGHEDAI IMALPISMKL DATA SEQUENCE H 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 N N 1.956 120.643 118.700 -0.021 0.000 2.399 2 N HA 0.798 5.537 4.740 -0.001 0.000 0.295 2 N C -1.493 173.978 175.510 -0.064 0.000 1.048 2 N CA -0.719 52.297 53.050 -0.056 0.000 0.886 2 N CB 2.277 40.724 38.487 -0.066 0.000 1.185 2 N HN 0.702 nan 8.380 nan 0.000 0.487 3 T N 1.633 116.140 114.554 -0.080 0.000 2.879 3 T HA 0.424 4.773 4.350 -0.001 0.000 0.290 3 T C -0.320 174.323 174.700 -0.095 0.000 0.993 3 T CA -0.470 61.588 62.100 -0.070 0.000 0.975 3 T CB 0.779 69.626 68.868 -0.035 0.000 0.981 3 T HN 0.259 nan 8.240 nan 0.000 0.439 4 I N 3.477 123.974 120.570 -0.122 0.000 2.359 4 I HA 0.592 4.762 4.170 -0.001 0.000 0.294 4 I C 0.482 176.584 176.117 -0.026 0.000 0.987 4 I CA -0.331 60.902 61.300 -0.111 0.000 1.225 4 I CB 1.350 39.199 38.000 -0.252 0.000 1.366 4 I HN 0.757 nan 8.210 nan 0.000 0.466 5 S N 6.183 121.884 115.700 0.002 0.000 2.656 5 S HA 0.550 5.020 4.470 -0.001 0.000 0.273 5 S C -0.603 174.024 174.600 0.045 0.000 1.168 5 S CA -1.005 57.211 58.200 0.026 0.000 0.817 5 S CB 1.485 64.698 63.200 0.021 0.000 1.146 5 S HN 0.284 nan 8.310 nan 0.000 0.475 6 I N 1.573 122.173 120.570 0.050 0.000 2.775 6 I HA 0.088 4.257 4.170 -0.001 0.000 0.290 6 I C 0.139 176.293 176.117 0.062 0.000 1.203 6 I CA -0.223 61.113 61.300 0.061 0.000 1.433 6 I CB 0.073 38.106 38.000 0.055 0.000 1.354 6 I HN 0.738 nan 8.210 nan 0.000 0.579 7 L N 7.935 129.203 121.223 0.075 0.000 2.295 7 L HA 0.214 4.553 4.340 -0.001 0.000 0.288 7 L C 0.545 177.442 176.870 0.046 0.000 1.079 7 L CA 0.320 55.200 54.840 0.067 0.000 0.830 7 L CB 0.366 42.477 42.059 0.086 0.000 1.200 7 L HN 0.756 nan 8.230 nan 0.000 0.438 8 S N 1.646 117.370 115.700 0.041 0.000 2.747 8 S HA 0.421 4.891 4.470 -0.001 0.000 0.300 8 S C 1.148 175.771 174.600 0.039 0.000 1.121 8 S CA -0.068 58.154 58.200 0.037 0.000 0.995 8 S CB 1.201 64.423 63.200 0.038 0.000 1.113 8 S HN 0.608 nan 8.310 nan 0.000 0.547 9 T N 2.077 116.657 114.554 0.043 0.000 2.649 9 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 9 T C 1.828 176.577 174.700 0.081 0.000 1.036 9 T CA 2.510 64.648 62.100 0.064 0.000 1.157 9 T CB -1.350 67.550 68.868 0.053 0.000 0.861 9 T HN 0.866 nan 8.240 nan 0.000 0.445 10 T N 1.626 116.217 114.554 0.061 0.000 2.849 10 T HA -0.123 4.226 4.350 -0.001 0.000 0.270 10 T C 1.382 176.124 174.700 0.071 0.000 1.066 10 T CA 1.228 63.364 62.100 0.061 0.000 1.130 10 T CB -0.286 68.609 68.868 0.045 0.000 0.864 10 T HN 0.400 nan 8.240 nan 0.000 0.481 11 D N 0.681 121.121 120.400 0.066 0.000 2.333 11 D HA 0.163 4.803 4.640 -0.001 0.000 0.208 11 D C 2.047 178.391 176.300 0.074 0.000 0.984 11 D CA 0.162 54.198 54.000 0.061 0.000 0.873 11 D CB -0.100 40.729 40.800 0.048 0.000 0.935 11 D HN 0.345 nan 8.370 nan 0.000 0.521 12 L N 0.964 122.253 121.223 0.111 0.000 2.046 12 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 12 L C -0.426 176.566 176.870 0.203 0.000 1.077 12 L CA 1.340 56.275 54.840 0.158 0.000 0.747 12 L CB -1.649 40.543 42.059 0.221 0.000 0.896 12 L HN 0.017 nan 8.230 nan 0.000 0.432 13 P HA -0.187 nan 4.420 nan 0.000 0.215 13 P C 1.499 178.889 177.300 0.150 0.000 1.153 13 P CA 1.869 65.112 63.100 0.239 0.000 0.853 13 P CB 0.005 31.809 31.700 0.174 0.000 0.788 14 A N -0.162 122.711 122.820 0.090 0.000 1.898 14 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 14 A C 2.325 179.914 177.584 0.007 0.000 1.181 14 A CA 2.010 54.077 52.037 0.050 0.000 0.620 14 A CB -1.586 17.445 19.000 0.052 0.000 0.819 14 A HN 0.190 nan 8.150 nan 0.000 0.442 15 A N -1.258 121.537 122.820 -0.041 0.000 1.933 15 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 15 A C 2.108 179.451 177.584 -0.402 0.000 1.175 15 A CA 1.301 53.188 52.037 -0.250 0.000 0.628 15 A CB -0.889 17.849 19.000 -0.437 0.000 0.814 15 A HN 0.888 nan 8.150 nan 0.000 0.444 16 W N 0.397 121.286 121.300 -0.686 0.000 2.402 16 W HA -0.155 4.504 4.660 -0.001 0.000 0.286 16 W C 1.719 177.997 176.519 -0.402 0.000 1.221 16 W CA 1.567 58.327 57.345 -0.974 0.000 1.257 16 W CB -0.083 28.876 29.460 -0.836 0.000 1.120 16 W HN 0.361 nan 8.180 nan 0.000 0.551 17 Q N 0.959 120.584 119.800 -0.292 0.000 2.020 17 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 17 Q C 2.282 178.163 176.000 -0.198 0.000 0.982 17 Q CA 1.993 57.637 55.803 -0.264 0.000 0.838 17 Q CB -1.000 27.684 28.738 -0.091 0.000 0.899 17 Q HN 0.470 nan 8.270 nan 0.000 0.423 18 I N 0.823 121.359 120.570 -0.056 0.000 2.208 18 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 18 I C 2.430 178.598 176.117 0.086 0.000 1.097 18 I CA 1.389 62.738 61.300 0.082 0.000 1.363 18 I CB -0.341 37.828 38.000 0.281 0.000 1.051 18 I HN 0.221 nan 8.210 nan 0.000 0.413 19 E N 1.188 121.426 120.200 0.063 0.000 2.048 19 E HA -0.282 4.067 4.350 -0.001 0.000 0.202 19 E C 2.194 178.690 176.600 -0.172 0.000 1.021 19 E CA 1.840 58.251 56.400 0.019 0.000 0.825 19 E CB -0.162 29.435 29.700 -0.172 0.000 0.756 19 E HN 0.383 nan 8.360 nan 0.000 0.454 20 Q N 0.058 119.583 119.800 -0.459 0.000 2.112 20 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 20 Q C 2.455 178.330 176.000 -0.207 0.000 0.987 20 Q CA 1.874 57.432 55.803 -0.409 0.000 0.858 20 Q CB -0.415 28.005 28.738 -0.529 0.000 0.905 20 Q HN 0.351 nan 8.270 nan 0.000 0.420 21 R N 0.098 120.502 120.500 -0.161 0.000 2.073 21 R HA 0.024 4.364 4.340 -0.001 0.000 0.229 21 R C 2.278 178.534 176.300 -0.073 0.000 1.120 21 R CA 1.132 57.172 56.100 -0.101 0.000 0.967 21 R CB -0.204 30.052 30.300 -0.072 0.000 0.862 21 R HN 0.250 nan 8.270 nan 0.000 0.436 22 A N 0.400 123.192 122.820 -0.048 0.000 1.887 22 A HA 0.019 4.338 4.320 -0.001 0.000 0.212 22 A C 0.578 178.090 177.584 -0.121 0.000 1.198 22 A CA 0.402 52.393 52.037 -0.077 0.000 0.628 22 A CB -0.227 18.728 19.000 -0.075 0.000 0.847 22 A HN 0.178 nan 8.150 nan 0.000 0.449 23 H N -0.289 118.722 119.070 -0.098 0.000 2.722 23 H HA 0.345 4.900 4.556 -0.001 0.000 0.328 23 H C 1.396 176.663 175.328 -0.101 0.000 1.067 23 H CA 0.409 56.407 56.048 -0.084 0.000 1.447 23 H CB 1.449 31.163 29.762 -0.081 0.000 1.469 23 H HN 0.343 nan 8.280 nan 0.000 0.544 24 A N 4.527 127.341 122.820 -0.009 0.000 1.969 24 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 24 A C 0.445 177.782 177.584 -0.411 0.000 1.169 24 A CA 0.977 52.903 52.037 -0.185 0.000 0.635 24 A CB -0.026 18.890 19.000 -0.140 0.000 0.810 24 A HN 0.482 nan 8.150 nan 0.000 0.445 25 F N 0.943 120.936 119.950 0.070 0.000 2.449 25 F HA 0.319 4.845 4.527 -0.000 0.000 0.344 25 F C -2.327 173.506 175.800 0.055 0.000 1.180 25 F CA -2.732 55.297 58.000 0.049 0.000 1.209 25 F CB 0.962 39.964 39.000 0.003 0.000 1.440 25 F HN 0.017 nan 8.300 nan 0.000 0.526 26 P HA -0.057 nan 4.420 nan 0.000 0.269 26 P C -0.107 177.336 177.300 0.239 0.000 1.209 26 P CA -0.206 62.929 63.100 0.058 0.000 0.776 26 P CB 0.820 32.508 31.700 -0.021 0.000 0.876 27 W N 1.340 122.696 121.300 0.092 0.000 2.123 27 W HA 0.070 4.729 4.660 -0.001 0.000 0.351 27 W C 1.280 178.003 176.519 0.339 0.000 1.292 27 W CA -0.351 57.119 57.345 0.209 0.000 1.263 27 W CB -0.663 28.968 29.460 0.287 0.000 1.165 27 W HN 0.381 nan 8.180 nan 0.000 0.590 28 S N 0.272 116.259 115.700 0.479 0.000 2.600 28 S HA 0.025 4.494 4.470 -0.001 0.000 0.265 28 S C 1.057 175.872 174.600 0.358 0.000 1.325 28 S CA -0.152 58.281 58.200 0.388 0.000 1.002 28 S CB 1.210 64.522 63.200 0.187 0.000 0.921 28 S HN 0.591 nan 8.310 nan 0.000 0.554 29 E N 1.241 121.520 120.200 0.132 0.000 2.058 29 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 29 E C 1.822 178.433 176.600 0.019 0.000 0.997 29 E CA 1.464 57.711 56.400 -0.255 0.000 0.801 29 E CB -0.181 29.349 29.700 -0.285 0.000 0.746 29 E HN 0.743 nan 8.360 nan 0.000 0.450 30 K N -0.425 119.981 120.400 0.010 0.000 2.063 30 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 30 K C 2.237 178.810 176.600 -0.044 0.000 1.048 30 K CA 1.838 58.118 56.287 -0.011 0.000 0.928 30 K CB -0.167 32.311 32.500 -0.038 0.000 0.713 30 K HN 0.110 nan 8.250 nan 0.000 0.442 31 T N 0.902 115.411 114.554 -0.074 0.000 2.737 31 T HA -0.125 4.224 4.350 -0.001 0.000 0.265 31 T C 1.481 176.018 174.700 -0.272 0.000 1.038 31 T CA 1.089 63.012 62.100 -0.294 0.000 1.144 31 T CB -0.346 68.234 68.868 -0.480 0.000 0.866 31 T HN 0.169 nan 8.240 nan 0.000 0.434 32 F N 1.179 121.109 119.950 -0.033 0.000 2.069 32 F HA -0.079 4.447 4.527 -0.000 0.000 0.298 32 F C 1.653 177.301 175.800 -0.253 0.000 1.113 32 F CA 1.396 59.453 58.000 0.094 0.000 1.214 32 F CB -0.437 38.630 39.000 0.113 0.000 0.978 32 F HN 0.107 nan 8.300 nan 0.000 0.474 33 F N 0.087 120.020 119.950 -0.029 0.000 2.502 33 F HA 0.072 4.598 4.527 -0.001 0.000 0.298 33 F C 2.484 178.145 175.800 -0.232 0.000 1.111 33 F CA 0.925 58.839 58.000 -0.143 0.000 1.445 33 F CB -1.033 37.897 39.000 -0.117 0.000 1.081 33 F HN 0.053 nan 8.300 nan 0.000 0.558 34 G N -0.614 108.103 108.800 -0.138 0.000 2.511 34 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 34 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 34 G C 0.691 175.374 174.900 -0.361 0.000 1.133 34 G CA -0.007 44.971 45.100 -0.203 0.000 0.792 34 G HN 0.264 nan 8.290 nan 0.000 0.539 35 N N 1.181 119.573 118.700 -0.513 0.000 3.250 35 N HA 0.233 4.973 4.740 -0.001 0.000 0.307 35 N C -0.480 174.328 175.510 -1.170 0.000 1.355 35 N CA 0.067 52.643 53.050 -0.790 0.000 1.192 35 N CB 0.360 38.558 38.487 -0.480 0.000 1.478 35 N HN 0.152 nan 8.380 nan 0.000 0.543 36 Q N -0.351 118.807 119.800 -1.070 0.000 2.462 36 Q HA 0.619 4.959 4.340 -0.001 0.000 0.285 36 Q C 0.412 176.206 176.000 -0.344 0.000 1.035 36 Q CA -0.716 54.687 55.803 -0.666 0.000 0.799 36 Q CB 2.172 30.715 28.738 -0.326 0.000 1.452 36 Q HN 0.327 nan 8.270 nan 0.000 0.404 37 G N 0.972 109.752 108.800 -0.034 0.000 2.443 37 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.209 37 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.209 37 G C -0.982 174.051 174.900 0.222 0.000 1.176 37 G CA -0.616 44.536 45.100 0.087 0.000 1.074 37 G HN 0.500 nan 8.290 nan 0.000 0.577 38 E N 1.430 121.736 120.200 0.177 0.000 2.417 38 E HA 0.434 4.783 4.350 -0.001 0.000 0.261 38 E C 0.978 177.675 176.600 0.161 0.000 1.000 38 E CA 0.703 57.189 56.400 0.144 0.000 0.919 38 E CB 0.145 29.897 29.700 0.086 0.000 0.955 38 E HN 0.628 nan 8.360 nan 0.000 0.455 39 R N 0.987 121.537 120.500 0.084 0.000 3.728 39 R HA -0.217 4.122 4.340 -0.001 0.000 0.478 39 R C -0.814 175.429 176.300 -0.095 0.000 0.932 39 R CA 0.699 56.786 56.100 -0.023 0.000 1.317 39 R CB -1.756 28.493 30.300 -0.084 0.000 1.987 39 R HN 0.489 nan 8.270 nan 0.000 0.509 40 Y N 0.639 120.980 120.300 0.068 0.000 2.326 40 Y HA 0.394 4.944 4.550 -0.000 0.000 0.337 40 Y C 0.387 176.330 175.900 0.072 0.000 1.023 40 Y CA -0.867 57.285 58.100 0.086 0.000 1.143 40 Y CB 1.216 39.726 38.460 0.083 0.000 1.183 40 Y HN -0.005 nan 8.280 nan 0.000 0.485 41 L N 5.818 127.164 121.223 0.204 0.000 2.371 41 L HA 0.471 4.811 4.340 -0.001 0.000 0.262 41 L C -1.264 175.716 176.870 0.183 0.000 1.054 41 L CA -0.442 54.489 54.840 0.151 0.000 0.924 41 L CB -0.482 41.633 42.059 0.094 0.000 1.295 41 L HN 0.518 nan 8.230 nan 0.000 0.441 42 N N 5.015 123.827 118.700 0.187 0.000 2.421 42 N HA 0.599 5.339 4.740 -0.001 0.000 0.285 42 N C -1.016 174.584 175.510 0.150 0.000 1.027 42 N CA -0.214 52.949 53.050 0.187 0.000 0.918 42 N CB 1.983 40.563 38.487 0.156 0.000 1.152 42 N HN 0.443 nan 8.380 nan 0.000 0.485 43 L N 1.102 122.424 121.223 0.166 0.000 2.341 43 L HA 0.583 4.923 4.340 -0.001 0.000 0.267 43 L C 0.255 177.218 176.870 0.155 0.000 1.009 43 L CA -1.017 53.901 54.840 0.130 0.000 0.819 43 L CB 1.895 44.017 42.059 0.105 0.000 1.323 43 L HN 0.442 nan 8.230 nan 0.000 0.425 44 K N 1.708 122.171 120.400 0.106 0.000 2.267 44 K HA 0.760 5.079 4.320 -0.001 0.000 0.246 44 K C -1.396 175.214 176.600 0.018 0.000 0.954 44 K CA -0.816 55.531 56.287 0.099 0.000 0.824 44 K CB 2.818 35.373 32.500 0.092 0.000 1.167 44 K HN 0.510 nan 8.250 nan 0.000 0.431 45 L N 2.245 123.456 121.223 -0.019 0.000 2.319 45 L HA 0.365 4.705 4.340 -0.001 0.000 0.281 45 L C -0.880 175.915 176.870 -0.125 0.000 1.005 45 L CA -0.257 54.529 54.840 -0.091 0.000 0.828 45 L CB 1.815 43.803 42.059 -0.119 0.000 1.227 45 L HN 0.997 nan 8.230 nan 0.000 0.415 46 T N 2.243 116.729 114.554 -0.113 0.000 2.767 46 T HA 0.740 5.090 4.350 -0.001 0.000 0.284 46 T C -0.153 174.455 174.700 -0.152 0.000 0.973 46 T CA -0.492 61.527 62.100 -0.134 0.000 0.996 46 T CB 1.565 70.392 68.868 -0.068 0.000 0.927 46 T HN 0.708 nan 8.240 nan 0.000 0.456 47 A N 4.464 127.146 122.820 -0.231 0.000 2.273 47 A HA 0.639 4.959 4.320 -0.001 0.000 0.320 47 A C 0.632 178.195 177.584 -0.035 0.000 1.358 47 A CA -0.506 51.441 52.037 -0.151 0.000 0.910 47 A CB -0.362 18.487 19.000 -0.252 0.000 1.159 47 A HN 1.033 nan 8.150 nan 0.000 0.526 48 D N 1.434 121.833 120.400 -0.001 0.000 4.134 48 D HA -0.264 4.375 4.640 -0.001 0.000 0.141 48 D C 0.771 177.080 176.300 0.015 0.000 0.779 48 D CA 2.280 56.294 54.000 0.023 0.000 1.126 48 D CB -0.830 40.004 40.800 0.056 0.000 0.523 48 D HN 0.673 nan 8.370 nan 0.000 0.513 49 D N 1.715 122.136 120.400 0.036 0.000 2.183 49 D HA -0.013 4.626 4.640 -0.001 0.000 0.205 49 D C 0.981 177.295 176.300 0.025 0.000 0.962 49 D CA 0.936 54.955 54.000 0.032 0.000 0.849 49 D CB -0.107 40.720 40.800 0.045 0.000 0.978 49 D HN 0.299 nan 8.370 nan 0.000 0.488 50 R N -0.121 120.397 120.500 0.031 0.000 2.536 50 R HA 0.369 4.709 4.340 -0.001 0.000 0.279 50 R C 0.195 176.444 176.300 -0.085 0.000 1.001 50 R CA -0.742 55.370 56.100 0.021 0.000 1.027 50 R CB 1.704 32.085 30.300 0.136 0.000 1.096 50 R HN 0.081 nan 8.270 nan 0.000 0.502 51 M N 2.286 121.856 119.600 -0.050 0.000 2.303 51 M HA 0.023 4.502 4.480 -0.001 0.000 0.350 51 M C 0.238 176.421 176.300 -0.195 0.000 1.518 51 M CA 0.528 55.781 55.300 -0.079 0.000 1.070 51 M CB 0.851 33.459 32.600 0.013 0.000 1.910 51 M HN 0.859 nan 8.290 nan 0.000 0.458 52 A N 4.408 127.001 122.820 -0.379 0.000 2.035 52 A HA 0.652 4.972 4.320 -0.001 0.000 0.208 52 A C 0.504 177.968 177.584 -0.199 0.000 1.206 52 A CA 0.751 52.396 52.037 -0.654 0.000 0.773 52 A CB 0.293 18.637 19.000 -1.094 0.000 0.878 52 A HN 0.884 nan 8.150 nan 0.000 0.469 53 A N -0.904 121.864 122.820 -0.087 0.000 2.604 53 A HA 0.668 4.988 4.320 -0.001 0.000 0.295 53 A C -0.983 176.664 177.584 0.106 0.000 1.067 53 A CA -0.422 51.599 52.037 -0.026 0.000 0.683 53 A CB 0.538 19.483 19.000 -0.092 0.000 1.281 53 A HN 1.237 nan 8.150 nan 0.000 0.407 54 F N -1.102 118.860 119.950 0.021 0.000 2.643 54 F HA 0.954 5.480 4.527 -0.001 0.000 0.314 54 F C -0.334 175.506 175.800 0.068 0.000 1.096 54 F CA -0.868 57.162 58.000 0.050 0.000 0.953 54 F CB 1.601 40.655 39.000 0.090 0.000 1.345 54 F HN 1.216 nan 8.300 nan 0.000 0.468 55 A N 2.540 125.455 122.820 0.159 0.000 2.427 55 A HA 0.766 5.085 4.320 -0.001 0.000 0.298 55 A C -1.803 175.951 177.584 0.283 0.000 1.036 55 A CA -0.626 51.474 52.037 0.105 0.000 0.701 55 A CB 1.137 20.183 19.000 0.077 0.000 1.250 55 A HN 0.643 nan 8.150 nan 0.000 0.412 56 I N 2.436 123.201 120.570 0.325 0.000 2.339 56 I HA 0.527 4.696 4.170 -0.001 0.000 0.290 56 I C -0.151 176.213 176.117 0.411 0.000 0.994 56 I CA 0.053 61.606 61.300 0.421 0.000 1.191 56 I CB 0.785 39.115 38.000 0.550 0.000 1.343 56 I HN 0.591 nan 8.210 nan 0.000 0.458 57 T N 5.907 120.683 114.554 0.371 0.000 2.916 57 T HA 0.357 4.707 4.350 -0.001 0.000 0.298 57 T C -0.479 174.290 174.700 0.115 0.000 1.031 57 T CA -0.626 61.583 62.100 0.182 0.000 0.993 57 T CB 2.452 71.380 68.868 0.100 0.000 1.045 57 T HN 0.510 nan 8.240 nan 0.000 0.454 58 Q N 2.201 121.937 119.800 -0.106 0.000 2.307 58 Q HA 0.632 4.972 4.340 -0.001 0.000 0.262 58 Q C -1.327 174.569 176.000 -0.173 0.000 0.961 58 Q CA -0.674 54.939 55.803 -0.315 0.000 0.882 58 Q CB 1.203 29.750 28.738 -0.318 0.000 1.264 58 Q HN 0.486 nan 8.270 nan 0.000 0.446 59 V N 4.507 124.341 119.914 -0.134 0.000 2.370 59 V HA 0.394 4.513 4.120 -0.001 0.000 0.279 59 V C -0.556 175.504 176.094 -0.058 0.000 1.029 59 V CA -0.588 61.675 62.300 -0.063 0.000 0.870 59 V CB 1.503 33.309 31.823 -0.029 0.000 0.984 59 V HN 0.562 nan 8.190 nan 0.000 0.451 60 V N 6.734 126.627 119.914 -0.034 0.000 2.419 60 V HA 0.514 4.634 4.120 -0.001 0.000 0.287 60 V C 0.406 176.498 176.094 -0.004 0.000 1.017 60 V CA -0.403 61.883 62.300 -0.023 0.000 0.844 60 V CB 0.845 32.653 31.823 -0.025 0.000 1.011 60 V HN 0.863 nan 8.190 nan 0.000 0.429 61 L N 2.304 123.525 121.223 -0.003 0.000 6.599 61 L HA -0.268 4.072 4.340 -0.001 0.000 0.053 61 L C 1.082 177.958 176.870 0.010 0.000 2.154 61 L CA 1.608 56.451 54.840 0.004 0.000 1.573 61 L CB -0.740 41.323 42.059 0.007 0.000 2.834 61 L HN 0.905 nan 8.230 nan 0.000 1.072 62 D N -0.146 120.265 120.400 0.019 0.000 2.427 62 D HA 0.232 4.872 4.640 -0.001 0.000 0.224 62 D C -0.002 176.322 176.300 0.039 0.000 1.157 62 D CA 0.142 54.155 54.000 0.022 0.000 0.828 62 D CB 0.139 40.950 40.800 0.019 0.000 0.974 62 D HN 0.554 nan 8.370 nan 0.000 0.498 63 E N -0.536 119.697 120.200 0.055 0.000 2.369 63 E HA 0.764 5.114 4.350 -0.001 0.000 0.270 63 E C -1.249 175.398 176.600 0.077 0.000 0.909 63 E CA -1.377 55.087 56.400 0.107 0.000 0.775 63 E CB 2.384 32.207 29.700 0.204 0.000 1.270 63 E HN 0.141 nan 8.360 nan 0.000 0.445 64 A N 0.818 123.702 122.820 0.107 0.000 2.556 64 A HA 0.720 5.039 4.320 -0.001 0.000 0.294 64 A C -1.093 176.525 177.584 0.057 0.000 1.091 64 A CA -0.627 51.430 52.037 0.033 0.000 0.704 64 A CB 2.074 21.074 19.000 -0.000 0.000 1.300 64 A HN 0.406 nan 8.150 nan 0.000 0.406 65 T N 1.703 116.178 114.554 -0.132 0.000 2.809 65 T HA 0.447 4.797 4.350 -0.001 0.000 0.284 65 T C -0.707 173.739 174.700 -0.423 0.000 0.992 65 T CA -0.248 61.681 62.100 -0.286 0.000 0.957 65 T CB 0.970 69.485 68.868 -0.588 0.000 0.942 65 T HN 0.625 nan 8.240 nan 0.000 0.439 66 L N 4.283 125.391 121.223 -0.192 0.000 2.385 66 L HA 0.360 4.700 4.340 -0.001 0.000 0.281 66 L C 0.009 176.838 176.870 -0.068 0.000 1.106 66 L CA 0.047 54.832 54.840 -0.092 0.000 0.856 66 L CB -0.442 41.603 42.059 -0.023 0.000 1.186 66 L HN 0.608 nan 8.230 nan 0.000 0.453 67 F N 2.490 122.600 119.950 0.267 0.000 2.473 67 F HA 0.241 4.768 4.527 -0.000 0.000 0.294 67 F C 0.953 176.969 175.800 0.360 0.000 1.103 67 F CA 0.012 58.249 58.000 0.396 0.000 1.442 67 F CB -0.019 39.322 39.000 0.567 0.000 1.097 67 F HN 0.567 nan 8.300 nan 0.000 0.547 68 N N -0.130 118.785 118.700 0.358 0.000 2.554 68 N HA 0.242 4.981 4.740 -0.001 0.000 0.271 68 N C -1.933 173.587 175.510 0.016 0.000 1.081 68 N CA -0.310 52.798 53.050 0.096 0.000 0.994 68 N CB 1.646 40.020 38.487 -0.188 0.000 1.641 68 N HN 0.034 nan 8.380 nan 0.000 0.511 69 I N 2.228 122.768 120.570 -0.049 0.000 2.498 69 I HA 0.873 5.042 4.170 -0.001 0.000 0.290 69 I C -1.279 174.633 176.117 -0.341 0.000 1.032 69 I CA -0.363 60.809 61.300 -0.212 0.000 1.073 69 I CB 1.633 39.601 38.000 -0.055 0.000 1.251 69 I HN 0.616 nan 8.210 nan 0.000 0.426 70 A N 6.601 129.050 122.820 -0.618 0.000 2.427 70 A HA 0.790 5.109 4.320 -0.001 0.000 0.298 70 A C -1.773 175.602 177.584 -0.349 0.000 1.036 70 A CA -0.546 51.200 52.037 -0.484 0.000 0.701 70 A CB 1.703 20.443 19.000 -0.434 0.000 1.250 70 A HN 0.474 nan 8.150 nan 0.000 0.412 71 V N 2.076 121.878 119.914 -0.186 0.000 2.495 71 V HA 0.273 4.392 4.120 -0.001 0.000 0.298 71 V C -0.023 176.075 176.094 0.007 0.000 1.031 71 V CA -0.548 61.711 62.300 -0.069 0.000 0.871 71 V CB 1.660 33.455 31.823 -0.048 0.000 0.988 71 V HN 1.044 nan 8.190 nan 0.000 0.432 72 D N 5.830 126.293 120.400 0.106 0.000 2.525 72 D HA 0.063 4.702 4.640 -0.001 0.000 0.235 72 D C -1.506 174.860 176.300 0.111 0.000 1.137 72 D CA -0.618 53.473 54.000 0.152 0.000 0.868 72 D CB 1.367 42.347 40.800 0.300 0.000 1.180 72 D HN 0.282 nan 8.370 nan 0.000 0.465 73 P HA -0.182 nan 4.420 nan 0.000 0.218 73 P C 0.393 177.664 177.300 -0.049 0.000 1.150 73 P CA 1.027 64.114 63.100 -0.022 0.000 0.841 73 P CB 0.161 31.834 31.700 -0.044 0.000 0.784 74 D N -2.427 117.924 120.400 -0.081 0.000 2.312 74 D HA -0.044 4.595 4.640 -0.001 0.000 0.211 74 D C 0.963 176.982 176.300 -0.467 0.000 0.964 74 D CA 1.001 54.825 54.000 -0.294 0.000 0.877 74 D CB -0.285 40.256 40.800 -0.432 0.000 0.924 74 D HN 0.281 nan 8.370 nan 0.000 0.515 75 F N 0.273 120.205 119.950 -0.031 0.000 2.706 75 F HA 0.231 4.758 4.527 -0.001 0.000 0.313 75 F C 0.958 176.735 175.800 -0.039 0.000 1.096 75 F CA -0.428 57.554 58.000 -0.029 0.000 1.219 75 F CB 0.324 39.311 39.000 -0.022 0.000 1.051 75 F HN -0.341 nan 8.300 nan 0.000 0.568 76 Q N 0.875 120.718 119.800 0.072 0.000 2.394 76 Q HA 0.306 4.646 4.340 -0.001 0.000 0.248 76 Q C 0.347 176.348 176.000 0.001 0.000 0.992 76 Q CA -0.140 55.674 55.803 0.020 0.000 0.888 76 Q CB 0.473 29.197 28.738 -0.023 0.000 1.257 76 Q HN 0.190 nan 8.270 nan 0.000 0.462 77 R N 0.929 121.423 120.500 -0.010 0.000 3.654 77 R HA -0.211 4.129 4.340 -0.001 0.000 0.302 77 R C -0.085 176.215 176.300 -0.001 0.000 1.166 77 R CA 0.647 56.737 56.100 -0.016 0.000 0.810 77 R CB -1.366 28.918 30.300 -0.027 0.000 1.323 77 R HN 0.631 nan 8.270 nan 0.000 0.478 78 R N -0.242 120.268 120.500 0.017 0.000 2.535 78 R HA 0.158 4.497 4.340 -0.001 0.000 0.323 78 R C 1.125 177.441 176.300 0.027 0.000 0.979 78 R CA 0.508 56.626 56.100 0.030 0.000 1.120 78 R CB 1.288 31.626 30.300 0.063 0.000 1.306 78 R HN 0.425 nan 8.270 nan 0.000 0.540 79 G N 1.135 109.944 108.800 0.015 0.000 2.143 79 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.249 79 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.249 79 G C 0.651 175.560 174.900 0.014 0.000 0.981 79 G CA 0.112 45.220 45.100 0.014 0.000 0.665 79 G HN 0.248 nan 8.290 nan 0.000 0.528 80 L N 0.161 121.391 121.223 0.011 0.000 2.209 80 L HA 0.188 4.528 4.340 -0.001 0.000 0.207 80 L C 3.036 179.894 176.870 -0.020 0.000 1.094 80 L CA 1.305 56.141 54.840 -0.007 0.000 0.790 80 L CB -0.672 41.382 42.059 -0.010 0.000 0.932 80 L HN 0.302 nan 8.230 nan 0.000 0.447 81 G N 0.018 108.803 108.800 -0.025 0.000 2.446 81 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 81 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 81 G C 1.759 176.661 174.900 0.003 0.000 1.168 81 G CA 0.520 45.599 45.100 -0.035 0.000 0.771 81 G HN 0.185 nan 8.290 nan 0.000 0.551 82 R N -0.313 120.196 120.500 0.013 0.000 2.081 82 R HA 0.010 4.349 4.340 -0.001 0.000 0.235 82 R C 2.528 178.874 176.300 0.077 0.000 1.131 82 R CA 1.555 57.684 56.100 0.049 0.000 0.960 82 R CB -0.370 29.953 30.300 0.039 0.000 0.856 82 R HN 0.455 nan 8.270 nan 0.000 0.436 83 M N 0.527 120.166 119.600 0.065 0.000 2.065 83 M HA -0.224 4.256 4.480 -0.001 0.000 0.259 83 M C 2.134 178.511 176.300 0.128 0.000 1.069 83 M CA 1.592 56.955 55.300 0.104 0.000 1.110 83 M CB -0.214 32.409 32.600 0.039 0.000 1.328 83 M HN 0.248 nan 8.290 nan 0.000 0.405 84 L N 0.781 122.023 121.223 0.033 0.000 2.043 84 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 84 L C 2.050 178.986 176.870 0.110 0.000 1.075 84 L CA 1.751 56.607 54.840 0.028 0.000 0.752 84 L CB -0.964 41.089 42.059 -0.010 0.000 0.891 84 L HN 0.335 nan 8.230 nan 0.000 0.432 85 L N -0.398 120.894 121.223 0.115 0.000 2.093 85 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 85 L C 2.533 179.491 176.870 0.147 0.000 1.085 85 L CA 1.544 56.472 54.840 0.147 0.000 0.755 85 L CB -1.047 41.122 42.059 0.184 0.000 0.904 85 L HN 0.403 nan 8.230 nan 0.000 0.435 86 E N -1.447 118.842 120.200 0.147 0.000 2.085 86 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 86 E C 2.087 178.725 176.600 0.064 0.000 0.994 86 E CA 1.313 57.773 56.400 0.100 0.000 0.801 86 E CB -0.181 29.575 29.700 0.092 0.000 0.743 86 E HN 0.628 nan 8.360 nan 0.000 0.453 87 H N 0.058 119.148 119.070 0.033 0.000 2.357 87 H HA -0.103 4.453 4.556 -0.001 0.000 0.301 87 H C 2.416 177.764 175.328 0.034 0.000 1.082 87 H CA 1.077 57.143 56.048 0.030 0.000 1.342 87 H CB -0.076 29.704 29.762 0.029 0.000 1.389 87 H HN 0.107 nan 8.280 nan 0.000 0.511 88 L N 1.318 122.642 121.223 0.168 0.000 2.012 88 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 88 L C 2.270 179.181 176.870 0.067 0.000 1.073 88 L CA 1.451 56.357 54.840 0.110 0.000 0.748 88 L CB -0.713 41.414 42.059 0.114 0.000 0.891 88 L HN 0.133 nan 8.230 nan 0.000 0.431 89 I N -0.355 120.248 120.570 0.056 0.000 2.226 89 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 89 I C 2.053 178.166 176.117 -0.007 0.000 1.100 89 I CA 1.324 62.630 61.300 0.009 0.000 1.374 89 I CB -0.578 37.417 38.000 -0.009 0.000 1.057 89 I HN 0.305 nan 8.210 nan 0.000 0.413 90 D N 0.513 120.906 120.400 -0.012 0.000 2.104 90 D HA -0.232 4.407 4.640 -0.001 0.000 0.194 90 D C 2.037 178.335 176.300 -0.004 0.000 0.994 90 D CA 1.255 55.242 54.000 -0.022 0.000 0.830 90 D CB -0.242 40.516 40.800 -0.070 0.000 0.959 90 D HN 0.261 nan 8.370 nan 0.000 0.452 91 E N 0.535 120.741 120.200 0.009 0.000 2.085 91 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 91 E C 2.185 178.786 176.600 0.001 0.000 0.994 91 E CA 0.846 57.253 56.400 0.012 0.000 0.801 91 E CB -0.399 29.325 29.700 0.040 0.000 0.743 91 E HN 0.262 nan 8.360 nan 0.000 0.453 92 L N 0.561 121.788 121.223 0.006 0.000 2.046 92 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 92 L C 2.729 179.593 176.870 -0.010 0.000 1.077 92 L CA 1.553 56.392 54.840 -0.003 0.000 0.747 92 L CB -0.639 41.416 42.059 -0.005 0.000 0.896 92 L HN 0.249 nan 8.230 nan 0.000 0.432 93 E N 0.413 120.611 120.200 -0.003 0.000 2.058 93 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 93 E C 2.127 178.742 176.600 0.026 0.000 0.997 93 E CA 2.217 58.631 56.400 0.023 0.000 0.801 93 E CB -0.152 29.574 29.700 0.043 0.000 0.746 93 E HN 0.559 nan 8.360 nan 0.000 0.450 94 T N -1.478 113.055 114.554 -0.035 0.000 2.881 94 T HA -0.103 4.247 4.350 -0.001 0.000 0.270 94 T C 1.776 176.376 174.700 -0.167 0.000 1.068 94 T CA 1.012 62.986 62.100 -0.210 0.000 1.131 94 T CB -0.287 68.468 68.868 -0.189 0.000 0.871 94 T HN 0.122 nan 8.240 nan 0.000 0.479 95 R N 0.577 121.033 120.500 -0.073 0.000 2.334 95 R HA 0.355 4.694 4.340 -0.001 0.000 0.220 95 R C 1.762 178.046 176.300 -0.028 0.000 0.917 95 R CA 0.337 56.408 56.100 -0.048 0.000 1.073 95 R CB -0.047 30.238 30.300 -0.025 0.000 1.056 95 R HN 0.579 nan 8.270 nan 0.000 0.506 96 G N 0.823 109.614 108.800 -0.015 0.000 2.148 96 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.254 96 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.254 96 G C 0.170 175.072 174.900 0.003 0.000 0.981 96 G CA 0.050 45.153 45.100 0.006 0.000 0.670 96 G HN 0.165 nan 8.290 nan 0.000 0.528 97 V N 1.231 121.142 119.914 -0.004 0.000 2.508 97 V HA 0.349 4.469 4.120 -0.001 0.000 0.281 97 V C 1.730 177.810 176.094 -0.024 0.000 1.041 97 V CA 0.394 62.690 62.300 -0.008 0.000 1.016 97 V CB 1.462 33.280 31.823 -0.009 0.000 0.984 97 V HN 0.910 nan 8.190 nan 0.000 0.478 98 V N 1.888 121.786 119.914 -0.026 0.000 3.565 98 V HA 0.353 4.473 4.120 -0.001 0.000 0.260 98 V C 0.568 176.597 176.094 -0.108 0.000 1.231 98 V CA 0.486 62.754 62.300 -0.053 0.000 1.100 98 V CB 0.379 32.184 31.823 -0.031 0.000 0.807 98 V HN 0.790 nan 8.190 nan 0.000 0.454 99 T N 2.449 116.936 114.554 -0.113 0.000 3.032 99 T HA 0.632 4.982 4.350 -0.001 0.000 0.312 99 T C -1.416 173.146 174.700 -0.231 0.000 1.078 99 T CA -0.129 61.817 62.100 -0.257 0.000 1.028 99 T CB 2.324 71.004 68.868 -0.314 0.000 1.091 99 T HN 0.216 nan 8.240 nan 0.000 0.457 100 L N 3.425 124.444 121.223 -0.339 0.000 2.280 100 L HA 0.726 5.065 4.340 -0.001 0.000 0.287 100 L C -1.599 175.171 176.870 -0.167 0.000 1.023 100 L CA -0.540 54.199 54.840 -0.169 0.000 0.819 100 L CB 0.359 42.347 42.059 -0.118 0.000 1.212 100 L HN 0.691 nan 8.230 nan 0.000 0.420 101 W N 6.276 127.588 121.300 0.021 0.000 2.509 101 W HA 0.682 5.341 4.660 -0.001 0.000 0.351 101 W C -0.682 175.824 176.519 -0.021 0.000 1.107 101 W CA -0.479 56.883 57.345 0.027 0.000 1.264 101 W CB 1.450 30.888 29.460 -0.036 0.000 1.312 101 W HN 0.472 nan 8.180 nan 0.000 0.608 102 L N -0.845 120.502 121.223 0.207 0.000 2.671 102 L HA 0.666 5.005 4.340 -0.001 0.000 0.259 102 L C -1.074 175.837 176.870 0.069 0.000 1.021 102 L CA -1.473 53.370 54.840 0.007 0.000 0.871 102 L CB 1.680 43.532 42.059 -0.345 0.000 1.472 102 L HN 0.566 nan 8.230 nan 0.000 0.410 103 E N 0.555 120.826 120.200 0.118 0.000 2.238 103 E HA 0.798 5.147 4.350 -0.001 0.000 0.267 103 E C -1.536 175.205 176.600 0.234 0.000 0.887 103 E CA -1.178 55.327 56.400 0.175 0.000 0.769 103 E CB 2.997 32.830 29.700 0.221 0.000 1.187 103 E HN 0.636 nan 8.360 nan 0.000 0.416 104 V N 2.568 122.635 119.914 0.256 0.000 2.808 104 V HA 0.399 4.519 4.120 -0.001 0.000 0.308 104 V C -0.674 175.625 176.094 0.342 0.000 1.099 104 V CA -0.882 61.590 62.300 0.288 0.000 0.920 104 V CB 1.876 33.873 31.823 0.290 0.000 1.014 104 V HN 0.861 nan 8.190 nan 0.000 0.425 105 R N 5.285 125.982 120.500 0.328 0.000 2.643 105 R HA 0.526 4.866 4.340 -0.001 0.000 0.270 105 R C 0.852 177.270 176.300 0.196 0.000 1.061 105 R CA 0.498 56.796 56.100 0.329 0.000 1.107 105 R CB 1.130 31.502 30.300 0.121 0.000 0.999 105 R HN 0.809 nan 8.270 nan 0.000 0.460 106 A N 2.066 124.994 122.820 0.179 0.000 2.066 106 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 106 A C 1.899 179.541 177.584 0.096 0.000 1.157 106 A CA 1.233 53.345 52.037 0.125 0.000 0.670 106 A CB -0.382 18.685 19.000 0.111 0.000 0.804 106 A HN 0.911 nan 8.150 nan 0.000 0.453 107 S N -0.560 115.200 115.700 0.099 0.000 2.593 107 S HA 0.043 4.513 4.470 -0.001 0.000 0.217 107 S C 0.651 175.289 174.600 0.062 0.000 0.966 107 S CA 0.039 58.287 58.200 0.079 0.000 0.914 107 S CB -0.390 62.866 63.200 0.093 0.000 0.776 107 S HN 0.379 nan 8.310 nan 0.000 0.523 108 N N 2.126 120.863 118.700 0.061 0.000 2.968 108 N HA 0.426 5.166 4.740 -0.001 0.000 0.271 108 N C 1.062 176.562 175.510 -0.017 0.000 1.174 108 N CA 0.262 53.328 53.050 0.025 0.000 1.096 108 N CB 0.406 38.914 38.487 0.034 0.000 1.403 108 N HN 0.392 nan 8.380 nan 0.000 0.522 109 A N 2.414 125.223 122.820 -0.019 0.000 1.940 109 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 109 A C 2.173 179.709 177.584 -0.080 0.000 1.176 109 A CA 1.858 53.874 52.037 -0.035 0.000 0.631 109 A CB -0.628 18.359 19.000 -0.022 0.000 0.814 109 A HN 0.583 nan 8.150 nan 0.000 0.446 110 A N -0.223 122.537 122.820 -0.101 0.000 1.877 110 A HA 0.152 4.472 4.320 -0.001 0.000 0.216 110 A C 2.533 179.976 177.584 -0.235 0.000 1.186 110 A CA 2.248 54.201 52.037 -0.140 0.000 0.620 110 A CB -1.063 17.857 19.000 -0.133 0.000 0.822 110 A HN 1.056 nan 8.150 nan 0.000 0.443 111 A N -0.165 122.476 122.820 -0.299 0.000 1.873 111 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 111 A C 2.119 179.236 177.584 -0.778 0.000 1.186 111 A CA 1.442 53.118 52.037 -0.602 0.000 0.616 111 A CB -0.659 18.089 19.000 -0.420 0.000 0.823 111 A HN 0.470 nan 8.150 nan 0.000 0.442 112 I N -0.000 120.385 120.570 -0.308 0.000 2.194 112 I HA -0.336 3.833 4.170 -0.001 0.000 0.246 112 I C 2.955 179.001 176.117 -0.117 0.000 1.093 112 I CA 1.162 62.399 61.300 -0.105 0.000 1.355 112 I CB -0.301 37.702 38.000 0.006 0.000 1.046 112 I HN 0.374 nan 8.210 nan 0.000 0.413 113 A N 0.631 123.367 122.820 -0.141 0.000 1.877 113 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 113 A C 2.261 179.781 177.584 -0.107 0.000 1.186 113 A CA 1.685 53.668 52.037 -0.090 0.000 0.620 113 A CB -0.893 18.058 19.000 -0.081 0.000 0.822 113 A HN 0.392 nan 8.150 nan 0.000 0.443 114 L N -1.117 119.971 121.223 -0.226 0.000 2.013 114 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 114 L C 2.358 179.185 176.870 -0.072 0.000 1.073 114 L CA 2.165 56.877 54.840 -0.212 0.000 0.753 114 L CB -0.914 40.932 42.059 -0.356 0.000 0.890 114 L HN 0.472 nan 8.230 nan 0.000 0.432 115 Y N 0.463 120.725 120.300 -0.064 0.000 2.181 115 Y HA -0.197 4.353 4.550 -0.001 0.000 0.288 115 Y C 2.623 178.620 175.900 0.162 0.000 1.146 115 Y CA 1.407 59.465 58.100 -0.071 0.000 1.164 115 Y CB -1.087 37.140 38.460 -0.389 0.000 0.982 115 Y HN 0.380 nan 8.280 nan 0.000 0.515 116 E N -0.086 120.243 120.200 0.214 0.000 2.077 116 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 116 E C 2.328 179.005 176.600 0.127 0.000 0.989 116 E CA 1.683 58.178 56.400 0.158 0.000 0.800 116 E CB -0.271 29.481 29.700 0.087 0.000 0.746 116 E HN 0.514 nan 8.360 nan 0.000 0.452 117 S N 0.596 116.353 115.700 0.096 0.000 2.442 117 S HA -0.113 4.357 4.470 -0.001 0.000 0.236 117 S C 1.819 176.476 174.600 0.095 0.000 1.007 117 S CA 0.806 59.049 58.200 0.072 0.000 0.965 117 S CB -0.198 63.028 63.200 0.044 0.000 0.773 117 S HN 0.176 nan 8.310 nan 0.000 0.504 118 L N 0.473 121.798 121.223 0.169 0.000 2.607 118 L HA 0.392 4.731 4.340 -0.001 0.000 0.228 118 L C 1.792 178.709 176.870 0.078 0.000 1.123 118 L CA 0.384 55.322 54.840 0.163 0.000 0.890 118 L CB -0.009 42.227 42.059 0.295 0.000 1.103 118 L HN 0.580 nan 8.230 nan 0.000 0.468 119 G N -0.598 108.259 108.800 0.094 0.000 2.159 119 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.227 119 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.227 119 G C 0.144 175.024 174.900 -0.034 0.000 0.986 119 G CA -0.656 44.444 45.100 -0.001 0.000 0.651 119 G HN 0.104 nan 8.290 nan 0.000 0.523 120 F N 2.047 121.989 119.950 -0.013 0.000 2.578 120 F HA 0.278 4.805 4.527 -0.000 0.000 0.376 120 F C 0.983 176.760 175.800 -0.038 0.000 1.085 120 F CA 0.028 57.999 58.000 -0.047 0.000 1.260 120 F CB 0.480 39.468 39.000 -0.020 0.000 1.095 120 F HN 0.013 nan 8.300 nan 0.000 0.573 121 N N 2.818 121.562 118.700 0.073 0.000 2.430 121 N HA 0.075 4.814 4.740 -0.001 0.000 0.292 121 N C -0.490 175.060 175.510 0.067 0.000 1.051 121 N CA -0.641 52.434 53.050 0.041 0.000 0.917 121 N CB 1.267 39.734 38.487 -0.033 0.000 1.164 121 N HN 0.615 nan 8.380 nan 0.000 0.484 122 E N 1.130 121.373 120.200 0.070 0.000 2.351 122 E HA 0.139 4.489 4.350 -0.001 0.000 0.266 122 E C 0.171 176.809 176.600 0.062 0.000 1.031 122 E CA -0.286 56.158 56.400 0.073 0.000 0.911 122 E CB 0.527 30.267 29.700 0.065 0.000 0.986 122 E HN 0.664 nan 8.360 nan 0.000 0.446 123 A N 4.044 126.918 122.820 0.091 0.000 1.901 123 A HA 0.107 4.427 4.320 -0.001 0.000 0.210 123 A C 1.021 178.663 177.584 0.097 0.000 1.208 123 A CA 1.051 53.158 52.037 0.116 0.000 0.644 123 A CB 0.521 19.668 19.000 0.245 0.000 0.863 123 A HN 0.609 nan 8.150 nan 0.000 0.454 124 T N -1.496 113.109 114.554 0.084 0.000 2.786 124 T HA 0.523 4.872 4.350 -0.001 0.000 0.316 124 T C -1.957 172.757 174.700 0.022 0.000 1.503 124 T CA -0.513 61.612 62.100 0.042 0.000 1.019 124 T CB 0.755 69.637 68.868 0.022 0.000 1.415 124 T HN 0.182 nan 8.240 nan 0.000 0.496 125 I N 2.790 123.363 120.570 0.006 0.000 2.404 125 I HA 0.518 4.687 4.170 -0.001 0.000 0.293 125 I C 0.194 176.287 176.117 -0.040 0.000 0.992 125 I CA -0.859 60.438 61.300 -0.005 0.000 1.149 125 I CB 1.744 39.755 38.000 0.017 0.000 1.315 125 I HN 0.419 nan 8.210 nan 0.000 0.446 126 R N 6.321 126.772 120.500 -0.082 0.000 2.280 126 R HA 0.358 4.698 4.340 -0.001 0.000 0.326 126 R C -0.539 175.748 176.300 -0.022 0.000 1.080 126 R CA -0.715 55.316 56.100 -0.115 0.000 1.002 126 R CB 0.654 30.750 30.300 -0.341 0.000 1.136 126 R HN 0.481 nan 8.270 nan 0.000 0.509 127 R N 2.506 123.008 120.500 0.004 0.000 2.590 127 R HA 0.020 4.360 4.340 -0.001 0.000 0.274 127 R C 0.180 176.511 176.300 0.052 0.000 1.061 127 R CA -0.358 55.760 56.100 0.030 0.000 1.081 127 R CB 0.276 30.587 30.300 0.017 0.000 0.984 127 R HN 0.652 nan 8.270 nan 0.000 0.448 128 N N 1.116 119.862 118.700 0.076 0.000 2.696 128 N HA -0.279 4.461 4.740 -0.001 0.000 0.249 128 N C 0.367 175.979 175.510 0.170 0.000 1.090 128 N CA 0.993 54.110 53.050 0.111 0.000 0.716 128 N CB -1.170 37.298 38.487 -0.032 0.000 1.020 128 N HN 0.659 nan 8.380 nan 0.000 0.548 129 Y N 0.240 120.507 120.300 -0.056 0.000 2.200 129 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 129 Y C 0.425 176.264 175.900 -0.102 0.000 1.137 129 Y CA 1.368 59.363 58.100 -0.174 0.000 1.163 129 Y CB 0.070 38.273 38.460 -0.429 0.000 0.988 129 Y HN 0.171 nan 8.280 nan 0.000 0.518 130 Y N 2.230 122.542 120.300 0.021 0.000 2.341 130 Y HA 0.353 4.903 4.550 -0.001 0.000 0.340 130 Y C -2.238 173.541 175.900 -0.201 0.000 0.997 130 Y CA -3.975 54.031 58.100 -0.158 0.000 1.149 130 Y CB 0.268 38.623 38.460 -0.175 0.000 1.171 130 Y HN -0.008 nan 8.280 nan 0.000 0.494 131 P HA 0.219 nan 4.420 nan 0.000 0.281 131 P C -0.241 176.934 177.300 -0.208 0.000 1.252 131 P CA -0.253 62.580 63.100 -0.446 0.000 0.778 131 P CB 1.285 32.799 31.700 -0.310 0.000 0.895 132 T N -1.257 113.195 114.554 -0.170 0.000 2.865 132 T HA 0.615 4.965 4.350 -0.001 0.000 0.294 132 T C 1.049 175.773 174.700 0.039 0.000 1.119 132 T CA -0.411 61.711 62.100 0.036 0.000 1.007 132 T CB 1.175 70.144 68.868 0.167 0.000 1.225 132 T HN 0.112 nan 8.240 nan 0.000 0.515 133 A N -0.071 122.809 122.820 0.101 0.000 2.125 133 A HA 0.014 4.333 4.320 -0.001 0.000 0.219 133 A C 1.894 179.508 177.584 0.051 0.000 1.156 133 A CA 1.275 53.347 52.037 0.059 0.000 0.671 133 A CB -0.799 18.233 19.000 0.052 0.000 0.794 133 A HN 0.841 nan 8.150 nan 0.000 0.459 134 Q N -1.269 118.574 119.800 0.072 0.000 2.219 134 Q HA 0.418 4.758 4.340 -0.001 0.000 0.209 134 Q C 0.601 176.639 176.000 0.063 0.000 0.854 134 Q CA 0.213 56.056 55.803 0.066 0.000 0.960 134 Q CB 0.594 29.381 28.738 0.082 0.000 1.116 134 Q HN 0.742 nan 8.270 nan 0.000 0.500 135 G N 0.178 109.002 108.800 0.041 0.000 2.434 135 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.671 135 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.671 135 G C -1.159 173.745 174.900 0.008 0.000 1.280 135 G CA -1.010 44.121 45.100 0.052 0.000 0.975 135 G HN 0.238 nan 8.290 nan 0.000 0.510 136 H N 0.602 119.705 119.070 0.056 0.000 2.562 136 H HA 0.572 5.127 4.556 -0.001 0.000 0.352 136 H C 0.089 175.461 175.328 0.074 0.000 1.125 136 H CA 0.623 56.705 56.048 0.057 0.000 1.379 136 H CB 1.781 31.567 29.762 0.040 0.000 1.464 136 H HN 0.627 nan 8.280 nan 0.000 0.563 137 E N 1.312 121.638 120.200 0.209 0.000 2.317 137 E HA 0.149 4.499 4.350 -0.001 0.000 0.270 137 E C -1.247 175.476 176.600 0.205 0.000 0.885 137 E CA -0.938 55.575 56.400 0.188 0.000 0.760 137 E CB 1.522 31.325 29.700 0.171 0.000 1.227 137 E HN 0.478 nan 8.360 nan 0.000 0.434 138 D N 1.494 121.992 120.400 0.162 0.000 2.382 138 D HA 0.303 4.943 4.640 -0.001 0.000 0.245 138 D C -0.730 175.661 176.300 0.152 0.000 1.120 138 D CA 0.197 54.270 54.000 0.122 0.000 0.890 138 D CB 1.321 42.178 40.800 0.094 0.000 1.201 138 D HN 0.414 nan 8.370 nan 0.000 0.433 139 A N 2.688 125.528 122.820 0.032 0.000 2.292 139 A HA 0.563 4.883 4.320 -0.001 0.000 0.319 139 A C -0.037 177.570 177.584 0.039 0.000 1.206 139 A CA -0.659 51.402 52.037 0.040 0.000 0.835 139 A CB 0.371 19.219 19.000 -0.254 0.000 1.164 139 A HN 0.555 nan 8.150 nan 0.000 0.505 140 I N 2.944 123.578 120.570 0.107 0.000 2.336 140 I HA 0.287 4.456 4.170 -0.001 0.000 0.292 140 I C -0.538 175.628 176.117 0.082 0.000 0.991 140 I CA -0.196 61.154 61.300 0.083 0.000 1.227 140 I CB 1.351 39.413 38.000 0.103 0.000 1.366 140 I HN 0.491 nan 8.210 nan 0.000 0.466 141 I N 7.075 127.685 120.570 0.067 0.000 2.331 141 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 141 I C -0.055 176.153 176.117 0.152 0.000 0.998 141 I CA -0.028 61.341 61.300 0.115 0.000 1.267 141 I CB 0.931 38.992 38.000 0.102 0.000 1.386 141 I HN 0.443 nan 8.210 nan 0.000 0.476 142 M N 5.444 125.139 119.600 0.157 0.000 2.602 142 M HA 0.771 5.250 4.480 -0.001 0.000 0.312 142 M C -0.728 175.659 176.300 0.144 0.000 1.181 142 M CA -0.689 54.696 55.300 0.142 0.000 0.910 142 M CB 2.419 35.068 32.600 0.082 0.000 1.723 142 M HN 0.605 nan 8.290 nan 0.000 0.459 143 A N 2.328 125.126 122.820 -0.036 0.000 2.393 143 A HA 0.824 5.143 4.320 -0.001 0.000 0.306 143 A C -1.790 175.535 177.584 -0.433 0.000 1.050 143 A CA -0.625 51.124 52.037 -0.479 0.000 0.724 143 A CB 1.476 19.841 19.000 -1.058 0.000 1.248 143 A HN 0.784 nan 8.150 nan 0.000 0.424 144 L N 3.998 124.783 121.223 -0.731 0.000 2.294 144 L HA 0.620 4.960 4.340 -0.001 0.000 0.283 144 L C -2.554 173.980 176.870 -0.561 0.000 1.015 144 L CA -1.878 52.451 54.840 -0.850 0.000 0.831 144 L CB 1.437 42.569 42.059 -1.544 0.000 1.217 144 L HN 0.348 nan 8.230 nan 0.000 0.420 145 P HA 0.227 nan 4.420 nan 0.000 0.271 145 P C -0.893 176.263 177.300 -0.240 0.000 1.220 145 P CA 0.391 63.322 63.100 -0.282 0.000 0.768 145 P CB 0.442 32.018 31.700 -0.207 0.000 0.848 146 I N 1.928 122.384 120.570 -0.191 0.000 2.354 146 I HA 0.166 4.335 4.170 -0.001 0.000 0.286 146 I C 0.441 176.502 176.117 -0.094 0.000 1.007 146 I CA -0.485 60.730 61.300 -0.141 0.000 1.167 146 I CB 1.103 39.029 38.000 -0.124 0.000 1.320 146 I HN 0.171 nan 8.210 nan 0.000 0.458 147 S N 6.864 122.513 115.700 -0.084 0.000 2.549 147 S HA 0.315 4.785 4.470 -0.001 0.000 0.283 147 S C 0.261 174.833 174.600 -0.046 0.000 1.320 147 S CA -0.392 57.770 58.200 -0.064 0.000 1.058 147 S CB 0.475 63.636 63.200 -0.065 0.000 0.882 147 S HN 0.461 nan 8.310 nan 0.000 0.498 148 M N 3.600 123.177 119.600 -0.037 0.000 2.238 148 M HA 0.118 4.598 4.480 -0.001 0.000 0.350 148 M C 0.309 176.565 176.300 -0.074 0.000 1.321 148 M CA 0.688 55.972 55.300 -0.026 0.000 1.097 148 M CB 0.264 32.855 32.600 -0.016 0.000 1.713 148 M HN 0.471 nan 8.290 nan 0.000 0.455 149 K N 1.935 122.257 120.400 -0.130 0.000 2.238 149 K HA 0.585 4.904 4.320 -0.001 0.000 0.239 149 K C -1.169 175.121 176.600 -0.517 0.000 0.987 149 K CA -1.071 55.053 56.287 -0.272 0.000 0.857 149 K CB 1.334 33.679 32.500 -0.259 0.000 1.154 149 K HN 0.317 nan 8.250 nan 0.000 0.439 150 L N 1.842 122.815 121.223 -0.418 0.000 2.397 150 L HA 0.219 4.558 4.340 -0.001 0.000 0.271 150 L C -0.107 176.440 176.870 -0.538 0.000 1.148 150 L CA 0.519 55.129 54.840 -0.383 0.000 0.825 150 L CB 0.248 42.202 42.059 -0.174 0.000 1.117 150 L HN 0.584 nan 8.230 nan 0.000 0.456 151 H N 0.000 119.063 119.070 -0.012 0.000 2.539 151 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 151 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 151 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 151 H HN 0.000 nan 8.280 nan 0.000 0.496