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 1ci0_1_B DATA FIRST_RESID 25 DATA SEQUENCE TLNEKQLTDD PIDLFTKWFN EAKEDPRETL PEAITFSSAE LPSGRVSSRI DATA SEQUENCE LLFKELDHRG FTIYSNWGTS RKAHDIATNP NAAIVFFWKD LQRQVRVEGI DATA SEQUENCE TEHVNRETSE RYFKTRPRGS KIGAWASRQS DVIKNREELD ELTQKNTERF DATA SEQUENCE KDAEDIPCPD YWGGLRIVPL EIEFWQGRPS RLHDRFVYRR KTENDPWKVV DATA SEQUENCE RLAP 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.781 174.700 0.135 0.000 1.109 25 T CA 0.000 62.136 62.100 0.059 0.000 1.349 25 T CB 0.000 68.900 68.868 0.053 0.000 0.612 26 L N 2.709 124.042 121.223 0.183 0.000 2.491 26 L HA 0.718 5.057 4.340 -0.000 0.000 0.267 26 L C -1.699 175.353 176.870 0.302 0.000 0.971 26 L CA -0.546 54.458 54.840 0.274 0.000 0.857 26 L CB 1.308 43.630 42.059 0.438 0.000 1.226 26 L HN 0.907 nan 8.230 nan 0.000 0.408 27 N N 1.729 120.528 118.700 0.164 0.000 2.357 27 N HA 0.469 5.208 4.740 -0.000 0.000 0.284 27 N C 0.291 175.757 175.510 -0.074 0.000 1.236 27 N CA -0.879 52.269 53.050 0.164 0.000 0.774 27 N CB 0.850 39.403 38.487 0.110 0.000 1.534 27 N HN 0.318 nan 8.380 nan 0.000 0.478 28 E N 0.613 120.806 120.200 -0.011 0.000 2.164 28 E HA -0.292 4.057 4.350 -0.000 0.000 0.206 28 E C 0.699 177.201 176.600 -0.162 0.000 1.032 28 E CA 1.879 58.185 56.400 -0.157 0.000 0.832 28 E CB -0.141 29.576 29.700 0.028 0.000 0.742 28 E HN 0.562 nan 8.360 nan 0.000 0.460 29 K N 0.273 120.627 120.400 -0.077 0.000 2.152 29 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 29 K C 2.102 178.651 176.600 -0.085 0.000 1.048 29 K CA 1.499 57.749 56.287 -0.062 0.000 0.933 29 K CB -0.149 32.336 32.500 -0.025 0.000 0.721 29 K HN 0.319 nan 8.250 nan 0.000 0.447 30 Q N 0.668 120.403 119.800 -0.109 0.000 2.331 30 Q HA 0.066 4.406 4.340 -0.000 0.000 0.203 30 Q C 0.463 176.353 176.000 -0.182 0.000 0.944 30 Q CA 0.146 55.884 55.803 -0.107 0.000 0.892 30 Q CB -0.068 28.637 28.738 -0.056 0.000 0.983 30 Q HN 0.288 nan 8.270 nan 0.000 0.482 31 L N 2.772 123.830 121.223 -0.276 0.000 2.525 31 L HA 0.005 4.345 4.340 -0.000 0.000 0.278 31 L C 0.842 177.620 176.870 -0.153 0.000 1.218 31 L CA 0.087 54.752 54.840 -0.292 0.000 0.878 31 L CB 0.022 41.848 42.059 -0.388 0.000 1.127 31 L HN 0.193 nan 8.230 nan 0.000 0.492 32 T N -2.226 112.263 114.554 -0.108 0.000 2.910 32 T HA 0.226 4.576 4.350 -0.000 0.000 0.279 32 T C 0.493 175.211 174.700 0.029 0.000 0.989 32 T CA -0.831 61.230 62.100 -0.064 0.000 0.968 32 T CB 1.741 70.540 68.868 -0.115 0.000 1.135 32 T HN 0.445 nan 8.240 nan 0.000 0.562 33 D N -0.023 120.393 120.400 0.027 0.000 2.110 33 D HA 0.064 4.704 4.640 -0.000 0.000 0.202 33 D C 0.233 176.593 176.300 0.100 0.000 0.975 33 D CA 1.007 55.058 54.000 0.084 0.000 0.839 33 D CB -0.084 40.755 40.800 0.066 0.000 0.996 33 D HN 0.622 nan 8.370 nan 0.000 0.464 34 D N -0.125 120.275 120.400 0.001 0.000 2.359 34 D HA 0.095 4.735 4.640 -0.000 0.000 0.230 34 D C -1.698 174.406 176.300 -0.327 0.000 1.118 34 D CA -2.199 51.746 54.000 -0.091 0.000 0.844 34 D CB 1.770 42.566 40.800 -0.007 0.000 1.059 34 D HN -0.093 nan 8.370 nan 0.000 0.493 35 P HA -0.201 nan 4.420 nan 0.000 0.217 35 P C 1.664 178.743 177.300 -0.369 0.000 1.148 35 P CA 0.615 63.078 63.100 -1.062 0.000 0.834 35 P CB 0.342 31.042 31.700 -1.667 0.000 0.783 36 I N 0.592 121.020 120.570 -0.236 0.000 2.423 36 I HA -0.200 3.969 4.170 -0.000 0.000 0.254 36 I C 1.836 177.978 176.117 0.041 0.000 1.151 36 I CA 1.319 62.599 61.300 -0.034 0.000 1.421 36 I CB -1.533 36.440 38.000 -0.045 0.000 1.079 36 I HN 0.037 nan 8.210 nan 0.000 0.431 37 D N 0.426 120.795 120.400 -0.053 0.000 2.077 37 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 37 D C 2.220 178.482 176.300 -0.062 0.000 0.986 37 D CA 0.850 54.827 54.000 -0.038 0.000 0.829 37 D CB -0.330 40.431 40.800 -0.066 0.000 0.983 37 D HN 0.181 nan 8.370 nan 0.000 0.453 38 L N 0.597 121.694 121.223 -0.210 0.000 2.127 38 L HA -0.146 4.193 4.340 -0.000 0.000 0.211 38 L C 2.056 178.823 176.870 -0.172 0.000 1.089 38 L CA 1.223 55.824 54.840 -0.398 0.000 0.757 38 L CB -0.749 40.707 42.059 -1.006 0.000 0.899 38 L HN -0.064 nan 8.230 nan 0.000 0.434 39 F N 0.083 120.038 119.950 0.008 0.000 2.051 39 F HA -0.225 4.301 4.527 -0.001 0.000 0.296 39 F C 2.386 178.314 175.800 0.214 0.000 1.122 39 F CA 2.283 60.408 58.000 0.210 0.000 1.201 39 F CB -0.978 38.104 39.000 0.137 0.000 0.978 39 F HN 0.138 nan 8.300 nan 0.000 0.472 40 T N 0.503 115.078 114.554 0.036 0.000 2.665 40 T HA -0.325 4.024 4.350 -0.000 0.000 0.268 40 T C 1.869 176.559 174.700 -0.017 0.000 1.035 40 T CA 1.981 64.084 62.100 0.004 0.000 1.151 40 T CB -0.548 68.389 68.868 0.115 0.000 0.862 40 T HN 0.302 nan 8.240 nan 0.000 0.438 41 K N -0.024 120.392 120.400 0.027 0.000 2.001 41 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 41 K C 2.057 178.718 176.600 0.102 0.000 1.050 41 K CA 1.652 57.974 56.287 0.060 0.000 0.934 41 K CB -0.403 32.152 32.500 0.093 0.000 0.718 41 K HN 0.322 nan 8.250 nan 0.000 0.443 42 W N 0.087 121.303 121.300 -0.140 0.000 2.358 42 W HA -0.112 4.547 4.660 -0.001 0.000 0.303 42 W C 2.146 178.422 176.519 -0.405 0.000 1.208 42 W CA 0.817 58.067 57.345 -0.158 0.000 1.274 42 W CB -0.973 28.549 29.460 0.102 0.000 1.138 42 W HN 0.143 nan 8.180 nan 0.000 0.515 43 F N 1.856 121.546 119.950 -0.434 0.000 2.113 43 F HA -0.224 4.303 4.527 -0.001 0.000 0.297 43 F C 2.045 177.596 175.800 -0.414 0.000 1.103 43 F CA 1.738 59.374 58.000 -0.607 0.000 1.248 43 F CB -0.989 37.568 39.000 -0.739 0.000 0.999 43 F HN -0.213 nan 8.300 nan 0.000 0.475 44 N N 0.841 119.354 118.700 -0.311 0.000 2.104 44 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 44 N C 1.753 177.056 175.510 -0.344 0.000 1.024 44 N CA 1.723 54.579 53.050 -0.324 0.000 0.853 44 N CB -0.585 37.808 38.487 -0.158 0.000 1.008 44 N HN 0.511 nan 8.380 nan 0.000 0.424 45 E N 0.743 120.752 120.200 -0.318 0.000 2.110 45 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 45 E C 1.942 178.286 176.600 -0.427 0.000 0.988 45 E CA 1.077 57.284 56.400 -0.321 0.000 0.804 45 E CB -0.103 29.412 29.700 -0.307 0.000 0.745 45 E HN 0.373 nan 8.360 nan 0.000 0.458 46 A N 1.617 124.054 122.820 -0.638 0.000 1.930 46 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 46 A C 1.958 179.231 177.584 -0.519 0.000 1.175 46 A CA 1.443 53.024 52.037 -0.761 0.000 0.627 46 A CB -0.219 17.924 19.000 -1.428 0.000 0.815 46 A HN 0.033 nan 8.150 nan 0.000 0.443 47 K N -0.292 119.783 120.400 -0.542 0.000 2.097 47 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 47 K C 1.903 178.343 176.600 -0.267 0.000 1.050 47 K CA 1.265 57.312 56.287 -0.400 0.000 0.938 47 K CB -0.054 32.162 32.500 -0.473 0.000 0.718 47 K HN 0.360 nan 8.250 nan 0.000 0.442 48 E N 1.208 121.249 120.200 -0.265 0.000 2.110 48 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 48 E C 0.308 176.808 176.600 -0.167 0.000 0.988 48 E CA 0.754 57.041 56.400 -0.189 0.000 0.804 48 E CB -0.293 29.301 29.700 -0.177 0.000 0.745 48 E HN 0.266 nan 8.360 nan 0.000 0.458 49 D N 1.237 121.517 120.400 -0.200 0.000 2.383 49 D HA 0.001 4.641 4.640 -0.000 0.000 0.252 49 D C -1.578 174.645 176.300 -0.127 0.000 1.166 49 D CA -1.566 52.337 54.000 -0.162 0.000 0.879 49 D CB 1.576 42.263 40.800 -0.188 0.000 1.164 49 D HN -0.084 nan 8.370 nan 0.000 0.462 50 P HA 0.009 nan 4.420 nan 0.000 0.236 50 P C 1.128 178.398 177.300 -0.051 0.000 1.177 50 P CA 0.399 63.460 63.100 -0.065 0.000 0.773 50 P CB 0.531 32.199 31.700 -0.053 0.000 0.878 51 R N -0.212 120.253 120.500 -0.058 0.000 2.090 51 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 51 R C 0.603 176.884 176.300 -0.031 0.000 1.110 51 R CA 0.699 56.774 56.100 -0.041 0.000 0.973 51 R CB -0.101 30.172 30.300 -0.045 0.000 0.869 51 R HN 0.097 nan 8.270 nan 0.000 0.440 52 E N 0.868 121.038 120.200 -0.050 0.000 2.001 52 E HA 0.002 4.352 4.350 -0.000 0.000 0.279 52 E C 0.548 177.145 176.600 -0.004 0.000 1.045 52 E CA 0.089 56.480 56.400 -0.016 0.000 0.833 52 E CB 1.422 31.071 29.700 -0.085 0.000 1.077 52 E HN 0.232 nan 8.360 nan 0.000 0.397 53 T N 0.512 115.085 114.554 0.032 0.000 3.081 53 T HA 0.040 4.389 4.350 -0.000 0.000 0.255 53 T C 0.713 175.458 174.700 0.075 0.000 1.113 53 T CA -0.014 62.107 62.100 0.035 0.000 1.082 53 T CB 0.167 69.054 68.868 0.031 0.000 0.939 53 T HN 0.144 nan 8.240 nan 0.000 0.506 54 L N 1.971 123.275 121.223 0.134 0.000 2.527 54 L HA 0.440 4.780 4.340 -0.000 0.000 0.261 54 L C -2.242 174.835 176.870 0.346 0.000 1.534 54 L CA -1.715 53.243 54.840 0.197 0.000 0.757 54 L CB 1.703 43.862 42.059 0.166 0.000 0.999 54 L HN -0.184 nan 8.230 nan 0.000 0.517 55 P HA -0.126 nan 4.420 nan 0.000 0.228 55 P C 0.292 178.280 177.300 1.148 0.000 1.151 55 P CA 1.077 64.636 63.100 0.765 0.000 0.770 55 P CB 0.387 32.244 31.700 0.262 0.000 0.786 56 E N -0.170 120.542 120.200 0.853 0.000 2.474 56 E HA 0.245 4.595 4.350 -0.000 0.000 0.194 56 E C 1.001 177.954 176.600 0.587 0.000 1.041 56 E CA -0.095 56.856 56.400 0.918 0.000 0.874 56 E CB -0.653 29.478 29.700 0.719 0.000 0.914 56 E HN 0.160 nan 8.360 nan 0.000 0.498 57 A N 2.073 125.151 122.820 0.431 0.000 2.488 57 A HA 0.470 4.790 4.320 -0.000 0.000 0.249 57 A C 0.306 177.949 177.584 0.097 0.000 1.083 57 A CA -0.209 51.967 52.037 0.232 0.000 0.768 57 A CB -0.507 18.612 19.000 0.199 0.000 1.017 57 A HN 0.410 nan 8.150 nan 0.000 0.496 58 I N -1.533 119.021 120.570 -0.027 0.000 3.195 58 I HA 0.654 4.824 4.170 -0.000 0.000 0.313 58 I C -0.550 175.513 176.117 -0.091 0.000 1.237 58 I CA -0.793 60.378 61.300 -0.215 0.000 0.963 58 I CB 2.334 40.033 38.000 -0.500 0.000 1.278 58 I HN 0.303 nan 8.210 nan 0.000 0.460 59 T N 3.048 117.530 114.554 -0.120 0.000 2.756 59 T HA 0.410 4.760 4.350 -0.000 0.000 0.290 59 T C -0.981 173.713 174.700 -0.011 0.000 0.985 59 T CA 0.014 62.086 62.100 -0.047 0.000 0.955 59 T CB 0.405 69.225 68.868 -0.081 0.000 0.930 59 T HN 0.414 nan 8.240 nan 0.000 0.451 60 F N 3.751 123.646 119.950 -0.091 0.000 2.350 60 F HA 0.478 5.005 4.527 -0.001 0.000 0.365 60 F C 0.167 175.938 175.800 -0.049 0.000 1.122 60 F CA -0.505 57.457 58.000 -0.063 0.000 1.139 60 F CB 0.487 39.495 39.000 0.014 0.000 1.220 60 F HN 0.382 nan 8.300 nan 0.000 0.499 61 S N 3.797 119.255 115.700 -0.405 0.000 2.525 61 S HA 0.728 5.198 4.470 -0.000 0.000 0.290 61 S C -0.553 173.768 174.600 -0.465 0.000 1.152 61 S CA -0.653 57.359 58.200 -0.313 0.000 1.072 61 S CB 1.480 64.538 63.200 -0.237 0.000 1.027 61 S HN 0.741 nan 8.310 nan 0.000 0.500 62 S N 0.616 116.182 115.700 -0.224 0.000 2.671 62 S HA 0.940 5.410 4.470 -0.000 0.000 0.277 62 S C -1.162 173.395 174.600 -0.072 0.000 1.165 62 S CA -0.997 57.107 58.200 -0.161 0.000 0.822 62 S CB 1.646 64.842 63.200 -0.006 0.000 1.150 62 S HN 1.136 nan 8.310 nan 0.000 0.479 63 A N 0.533 123.327 122.820 -0.044 0.000 2.547 63 A HA 0.692 5.012 4.320 -0.000 0.000 0.297 63 A C -0.856 176.728 177.584 -0.000 0.000 1.056 63 A CA -0.631 51.392 52.037 -0.024 0.000 0.688 63 A CB 1.330 20.303 19.000 -0.044 0.000 1.282 63 A HN 0.995 nan 8.150 nan 0.000 0.400 64 E N 2.554 122.760 120.200 0.011 0.000 2.166 64 E HA 0.216 4.566 4.350 -0.000 0.000 0.279 64 E C 0.170 176.773 176.600 0.006 0.000 1.095 64 E CA -0.692 55.721 56.400 0.021 0.000 0.888 64 E CB 0.491 30.206 29.700 0.026 0.000 1.041 64 E HN 0.569 nan 8.360 nan 0.000 0.414 65 L N 6.975 128.202 121.223 0.006 0.000 2.013 65 L HA -0.098 4.241 4.340 -0.000 0.000 0.212 65 L C -0.861 176.006 176.870 -0.004 0.000 1.073 65 L CA 1.874 56.712 54.840 -0.003 0.000 0.753 65 L CB -1.508 40.550 42.059 -0.001 0.000 0.890 65 L HN 0.668 nan 8.230 nan 0.000 0.432 66 P HA -0.110 nan 4.420 nan 0.000 0.212 66 P C 2.013 179.309 177.300 -0.006 0.000 1.180 66 P CA 1.937 65.034 63.100 -0.005 0.000 0.906 66 P CB -0.364 31.333 31.700 -0.004 0.000 0.782 67 S N -0.974 114.723 115.700 -0.005 0.000 2.382 67 S HA 0.028 4.497 4.470 -0.000 0.000 0.228 67 S C 1.735 176.330 174.600 -0.009 0.000 1.027 67 S CA 1.350 59.547 58.200 -0.006 0.000 0.991 67 S CB -1.646 61.552 63.200 -0.004 0.000 0.823 67 S HN 0.430 nan 8.310 nan 0.000 0.469 68 G N 1.049 109.843 108.800 -0.009 0.000 2.137 68 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.237 68 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.237 68 G C -0.023 174.867 174.900 -0.016 0.000 1.002 68 G CA 0.148 45.240 45.100 -0.015 0.000 0.702 68 G HN 0.803 nan 8.290 nan 0.000 0.515 69 R N 0.081 120.575 120.500 -0.010 0.000 2.340 69 R HA 0.529 4.869 4.340 -0.000 0.000 0.300 69 R C 0.220 176.513 176.300 -0.012 0.000 1.069 69 R CA -0.372 55.722 56.100 -0.009 0.000 0.984 69 R CB 0.754 31.053 30.300 -0.001 0.000 1.003 69 R HN 0.096 nan 8.270 nan 0.000 0.459 70 V N 3.967 123.869 119.914 -0.020 0.000 2.427 70 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 70 V C -0.048 176.034 176.094 -0.020 0.000 1.034 70 V CA -0.558 61.724 62.300 -0.029 0.000 0.893 70 V CB 1.358 33.155 31.823 -0.044 0.000 0.982 70 V HN 0.967 nan 8.190 nan 0.000 0.452 71 S N 2.817 118.508 115.700 -0.016 0.000 2.568 71 S HA 0.943 5.412 4.470 -0.000 0.000 0.293 71 S C -0.514 174.083 174.600 -0.006 0.000 1.089 71 S CA -0.267 57.932 58.200 -0.002 0.000 0.945 71 S CB 2.188 65.400 63.200 0.021 0.000 1.077 71 S HN 1.377 nan 8.310 nan 0.000 0.485 72 S N 0.973 116.675 115.700 0.003 0.000 2.547 72 S HA 0.875 5.345 4.470 -0.000 0.000 0.270 72 S C -1.143 173.473 174.600 0.027 0.000 1.150 72 S CA -0.982 57.224 58.200 0.010 0.000 0.850 72 S CB 1.877 65.058 63.200 -0.032 0.000 1.118 72 S HN 1.390 nan 8.310 nan 0.000 0.461 73 R N 1.012 121.545 120.500 0.054 0.000 2.733 73 R HA 0.512 4.852 4.340 -0.000 0.000 0.272 73 R C -1.753 174.575 176.300 0.046 0.000 1.029 73 R CA -0.941 55.180 56.100 0.036 0.000 0.888 73 R CB 0.414 30.726 30.300 0.021 0.000 1.251 73 R HN 0.583 nan 8.270 nan 0.000 0.464 74 I N 2.421 123.007 120.570 0.026 0.000 2.428 74 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 74 I C 0.393 176.525 176.117 0.026 0.000 1.019 74 I CA -0.611 60.707 61.300 0.030 0.000 1.351 74 I CB 0.835 38.854 38.000 0.031 0.000 1.412 74 I HN 0.521 nan 8.210 nan 0.000 0.513 75 L N 5.555 126.801 121.223 0.038 0.000 2.389 75 L HA 0.561 4.901 4.340 -0.000 0.000 0.249 75 L C -0.951 175.970 176.870 0.086 0.000 1.083 75 L CA -0.921 53.941 54.840 0.035 0.000 0.876 75 L CB 2.404 44.458 42.059 -0.008 0.000 1.489 75 L HN 0.259 nan 8.230 nan 0.000 0.412 76 L N 1.062 122.357 121.223 0.121 0.000 2.307 76 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 76 L C -0.738 176.289 176.870 0.261 0.000 1.023 76 L CA -0.441 54.517 54.840 0.196 0.000 0.810 76 L CB 1.654 43.820 42.059 0.179 0.000 1.231 76 L HN 0.326 nan 8.230 nan 0.000 0.423 77 F N 3.145 123.216 119.950 0.203 0.000 2.456 77 F HA 0.195 4.722 4.527 -0.001 0.000 0.358 77 F C 0.899 176.879 175.800 0.301 0.000 1.095 77 F CA -0.229 57.927 58.000 0.261 0.000 1.216 77 F CB 0.968 40.217 39.000 0.415 0.000 1.125 77 F HN 0.508 nan 8.300 nan 0.000 0.549 78 K N 3.895 124.021 120.400 -0.458 0.000 2.102 78 K HA 0.198 4.518 4.320 -0.000 0.000 0.206 78 K C -0.482 175.649 176.600 -0.781 0.000 1.031 78 K CA 0.988 57.035 56.287 -0.400 0.000 0.962 78 K CB -0.052 32.436 32.500 -0.020 0.000 0.811 78 K HN 0.801 nan 8.250 nan 0.000 0.453 79 E N -0.426 119.232 120.200 -0.903 0.000 2.411 79 E HA 0.131 4.481 4.350 -0.000 0.000 0.279 79 E C -1.311 175.270 176.600 -0.031 0.000 1.132 79 E CA -0.775 55.332 56.400 -0.489 0.000 0.876 79 E CB 0.374 29.995 29.700 -0.131 0.000 1.335 79 E HN 0.121 nan 8.360 nan 0.000 0.436 80 L N 1.003 122.323 121.223 0.161 0.000 2.439 80 L HA 0.524 4.864 4.340 -0.000 0.000 0.259 80 L C 0.109 177.005 176.870 0.044 0.000 1.129 80 L CA -0.404 54.454 54.840 0.031 0.000 0.803 80 L CB 0.433 42.431 42.059 -0.101 0.000 1.161 80 L HN 0.702 nan 8.230 nan 0.000 0.462 81 D N -2.578 117.818 120.400 -0.007 0.000 2.837 81 D HA 0.118 4.757 4.640 -0.000 0.000 0.294 81 D C 0.809 177.106 176.300 -0.006 0.000 1.158 81 D CA -0.500 53.532 54.000 0.052 0.000 1.073 81 D CB 0.036 40.877 40.800 0.068 0.000 1.419 81 D HN 0.605 nan 8.370 nan 0.000 0.584 82 H N -0.342 118.751 119.070 0.037 0.000 2.460 82 H HA 0.002 4.558 4.556 -0.000 0.000 0.297 82 H C 0.916 176.263 175.328 0.031 0.000 1.103 82 H CA 1.389 57.456 56.048 0.033 0.000 1.292 82 H CB -0.016 29.765 29.762 0.032 0.000 1.376 82 H HN 0.337 nan 8.280 nan 0.000 0.531 83 R N -0.162 120.084 120.500 -0.423 0.000 2.310 83 R HA 0.347 4.686 4.340 -0.000 0.000 0.199 83 R C 0.881 177.117 176.300 -0.105 0.000 0.891 83 R CA 0.489 56.454 56.100 -0.224 0.000 1.060 83 R CB 1.488 31.616 30.300 -0.286 0.000 1.188 83 R HN 0.411 nan 8.270 nan 0.000 0.607 84 G N -0.446 108.277 108.800 -0.129 0.000 2.578 84 G HA2 0.316 4.276 3.960 -0.000 0.000 0.302 84 G HA3 0.316 4.276 3.960 -0.000 0.000 0.302 84 G C -1.613 173.250 174.900 -0.061 0.000 1.243 84 G CA -0.837 44.253 45.100 -0.018 0.000 0.843 84 G HN -0.058 nan 8.290 nan 0.000 0.486 85 F N 1.801 121.752 119.950 0.001 0.000 2.420 85 F HA 0.543 5.070 4.527 0.000 0.000 0.352 85 F C 1.191 177.083 175.800 0.153 0.000 1.108 85 F CA -0.349 57.734 58.000 0.139 0.000 1.162 85 F CB 1.753 40.767 39.000 0.023 0.000 1.118 85 F HN 0.423 nan 8.300 nan 0.000 0.510 86 T N 2.002 116.760 114.554 0.341 0.000 2.895 86 T HA 0.868 5.218 4.350 -0.000 0.000 0.283 86 T C -0.613 174.193 174.700 0.176 0.000 1.014 86 T CA -0.643 61.540 62.100 0.138 0.000 1.037 86 T CB 1.320 70.244 68.868 0.094 0.000 1.006 86 T HN 0.374 nan 8.240 nan 0.000 0.468 87 I N 1.895 122.478 120.570 0.022 0.000 2.619 87 I HA 0.426 4.595 4.170 -0.000 0.000 0.292 87 I C -1.405 174.729 176.117 0.028 0.000 1.100 87 I CA -1.076 60.308 61.300 0.140 0.000 1.043 87 I CB 2.209 40.297 38.000 0.147 0.000 1.239 87 I HN 0.619 nan 8.210 nan 0.000 0.420 88 Y N 3.805 124.153 120.300 0.081 0.000 2.377 88 Y HA 0.782 5.332 4.550 -0.001 0.000 0.339 88 Y C 0.480 176.262 175.900 -0.195 0.000 1.011 88 Y CA -0.310 57.756 58.100 -0.056 0.000 1.093 88 Y CB 2.047 40.443 38.460 -0.107 0.000 1.201 88 Y HN 0.666 nan 8.280 nan 0.000 0.455 89 S N 1.767 117.186 115.700 -0.468 0.000 2.715 89 S HA 0.240 4.710 4.470 -0.000 0.000 0.284 89 S C -1.919 172.082 174.600 -0.999 0.000 1.216 89 S CA -1.041 56.735 58.200 -0.707 0.000 0.970 89 S CB 0.709 63.372 63.200 -0.894 0.000 1.273 89 S HN 0.600 nan 8.310 nan 0.000 0.509 90 N N 0.950 119.201 118.700 -0.747 0.000 2.437 90 N HA 0.276 5.016 4.740 -0.000 0.000 0.243 90 N C -1.259 173.872 175.510 -0.631 0.000 1.041 90 N CA -0.264 52.544 53.050 -0.403 0.000 0.940 90 N CB 0.126 38.523 38.487 -0.149 0.000 1.133 90 N HN 0.671 nan 8.380 nan 0.000 0.506 91 W N 2.616 123.870 121.300 -0.076 0.000 2.937 91 W HA 0.435 5.095 4.660 -0.001 0.000 0.435 91 W C 1.307 177.859 176.519 0.055 0.000 0.912 91 W CA -0.758 56.567 57.345 -0.033 0.000 2.209 91 W CB 0.774 30.225 29.460 -0.014 0.000 1.144 91 W HN 0.632 nan 8.180 nan 0.000 0.762 92 G N -0.631 108.255 108.800 0.144 0.000 2.766 92 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.201 92 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.201 92 G C 1.263 176.156 174.900 -0.012 0.000 1.177 92 G CA 0.997 46.176 45.100 0.131 0.000 0.773 92 G HN 0.100 nan 8.290 nan 0.000 0.648 93 T N 1.015 115.494 114.554 -0.125 0.000 3.057 93 T HA 0.169 4.518 4.350 -0.000 0.000 0.254 93 T C 1.526 175.976 174.700 -0.416 0.000 1.094 93 T CA 1.101 63.067 62.100 -0.223 0.000 1.088 93 T CB -0.469 68.264 68.868 -0.226 0.000 0.934 93 T HN 0.459 nan 8.240 nan 0.000 0.497 94 S N 0.603 116.078 115.700 -0.375 0.000 2.608 94 S HA 0.330 4.800 4.470 -0.000 0.000 0.261 94 S C 1.245 175.603 174.600 -0.405 0.000 1.314 94 S CA -0.476 57.523 58.200 -0.335 0.000 0.992 94 S CB 1.258 64.281 63.200 -0.294 0.000 0.935 94 S HN 0.450 nan 8.310 nan 0.000 0.564 95 R N 1.966 122.343 120.500 -0.205 0.000 2.080 95 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 95 R C 2.164 178.447 176.300 -0.028 0.000 1.137 95 R CA 2.480 58.534 56.100 -0.076 0.000 0.943 95 R CB -0.892 29.400 30.300 -0.015 0.000 0.846 95 R HN 0.895 nan 8.270 nan 0.000 0.431 96 K N -0.306 120.077 120.400 -0.027 0.000 2.152 96 K HA -0.051 4.268 4.320 -0.000 0.000 0.206 96 K C 2.034 178.743 176.600 0.180 0.000 1.048 96 K CA 1.516 57.871 56.287 0.114 0.000 0.933 96 K CB -0.418 32.141 32.500 0.098 0.000 0.721 96 K HN 0.241 nan 8.250 nan 0.000 0.447 97 A N 1.969 124.814 122.820 0.042 0.000 1.898 97 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 97 A C 1.782 179.461 177.584 0.159 0.000 1.181 97 A CA 1.503 53.619 52.037 0.131 0.000 0.620 97 A CB -0.959 18.025 19.000 -0.026 0.000 0.819 97 A HN 0.533 nan 8.150 nan 0.000 0.442 98 H N -0.926 118.205 119.070 0.102 0.000 2.457 98 H HA -0.086 4.470 4.556 -0.001 0.000 0.294 98 H C 1.378 176.751 175.328 0.075 0.000 1.064 98 H CA 0.769 56.862 56.048 0.074 0.000 1.330 98 H CB 0.124 29.912 29.762 0.043 0.000 1.395 98 H HN 0.450 nan 8.280 nan 0.000 0.541 99 D N 0.348 120.867 120.400 0.198 0.000 2.110 99 D HA -0.095 4.544 4.640 -0.000 0.000 0.202 99 D C 2.083 178.457 176.300 0.124 0.000 0.975 99 D CA 0.462 54.543 54.000 0.135 0.000 0.839 99 D CB -0.015 40.854 40.800 0.116 0.000 0.996 99 D HN 0.178 nan 8.370 nan 0.000 0.464 100 I N 1.418 122.087 120.570 0.165 0.000 2.208 100 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 100 I C 2.391 178.582 176.117 0.123 0.000 1.097 100 I CA 0.752 62.135 61.300 0.137 0.000 1.363 100 I CB -1.386 36.721 38.000 0.180 0.000 1.051 100 I HN -0.104 nan 8.210 nan 0.000 0.413 101 A N 0.467 123.385 122.820 0.164 0.000 1.948 101 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 101 A C 2.384 180.023 177.584 0.092 0.000 1.177 101 A CA 2.728 54.852 52.037 0.146 0.000 0.636 101 A CB -1.060 18.045 19.000 0.175 0.000 0.815 101 A HN 0.551 nan 8.150 nan 0.000 0.449 102 T N -3.935 110.668 114.554 0.082 0.000 3.057 102 T HA 0.122 4.472 4.350 -0.000 0.000 0.254 102 T C 0.379 175.098 174.700 0.032 0.000 1.094 102 T CA 0.812 62.941 62.100 0.048 0.000 1.088 102 T CB -0.161 68.732 68.868 0.042 0.000 0.934 102 T HN 0.348 nan 8.240 nan 0.000 0.497 103 N N 1.719 120.440 118.700 0.036 0.000 2.793 103 N HA 0.295 5.035 4.740 -0.000 0.000 0.251 103 N C -3.274 172.238 175.510 0.003 0.000 1.308 103 N CA -1.685 51.372 53.050 0.011 0.000 0.781 103 N CB 1.806 40.294 38.487 0.002 0.000 1.439 103 N HN -0.055 nan 8.380 nan 0.000 0.562 104 P HA 0.208 nan 4.420 nan 0.000 0.235 104 P C -1.055 176.214 177.300 -0.051 0.000 1.765 104 P CA 0.169 63.254 63.100 -0.025 0.000 1.034 104 P CB -0.384 31.304 31.700 -0.020 0.000 1.984 105 N N 0.810 119.472 118.700 -0.064 0.000 2.308 105 N HA 0.670 5.410 4.740 -0.000 0.000 0.283 105 N C -1.225 174.195 175.510 -0.150 0.000 1.105 105 N CA -0.393 52.600 53.050 -0.095 0.000 0.840 105 N CB 2.818 41.256 38.487 -0.082 0.000 1.633 105 N HN 0.174 nan 8.380 nan 0.000 0.476 106 A N 0.266 122.957 122.820 -0.214 0.000 2.599 106 A HA 0.929 5.248 4.320 -0.000 0.000 0.290 106 A C -1.749 175.607 177.584 -0.380 0.000 1.101 106 A CA -0.489 51.310 52.037 -0.397 0.000 0.674 106 A CB 1.377 20.035 19.000 -0.570 0.000 1.277 106 A HN 0.727 nan 8.150 nan 0.000 0.419 107 A N 0.270 122.792 122.820 -0.497 0.000 2.515 107 A HA 0.841 5.160 4.320 -0.000 0.000 0.298 107 A C -0.748 176.593 177.584 -0.404 0.000 1.059 107 A CA -0.119 51.694 52.037 -0.373 0.000 0.698 107 A CB 0.908 19.739 19.000 -0.282 0.000 1.289 107 A HN 2.079 nan 8.150 nan 0.000 0.404 108 I N -0.781 119.587 120.570 -0.336 0.000 2.769 108 I HA 0.869 5.039 4.170 -0.000 0.000 0.298 108 I C -1.224 174.687 176.117 -0.343 0.000 1.128 108 I CA -1.206 59.908 61.300 -0.310 0.000 1.031 108 I CB 2.162 39.990 38.000 -0.286 0.000 1.235 108 I HN 0.360 nan 8.210 nan 0.000 0.423 109 V N 2.814 122.527 119.914 -0.336 0.000 2.680 109 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 109 V C -0.911 174.975 176.094 -0.346 0.000 1.052 109 V CA -0.526 61.605 62.300 -0.282 0.000 0.908 109 V CB 1.713 33.395 31.823 -0.234 0.000 1.001 109 V HN 0.620 nan 8.190 nan 0.000 0.431 110 F N 3.381 123.153 119.950 -0.298 0.000 2.444 110 F HA 0.645 5.172 4.527 -0.000 0.000 0.342 110 F C -0.487 174.993 175.800 -0.534 0.000 1.121 110 F CA -0.496 57.228 58.000 -0.460 0.000 0.997 110 F CB 1.835 40.452 39.000 -0.639 0.000 1.130 110 F HN 0.546 nan 8.300 nan 0.000 0.454 111 F N 4.625 124.267 119.950 -0.513 0.000 2.553 111 F HA 0.401 4.928 4.527 -0.000 0.000 0.335 111 F C -1.584 174.050 175.800 -0.277 0.000 1.148 111 F CA -0.798 56.981 58.000 -0.368 0.000 0.963 111 F CB 0.982 39.863 39.000 -0.197 0.000 1.217 111 F HN 0.388 nan 8.300 nan 0.000 0.441 112 W N 8.002 129.263 121.300 -0.065 0.000 2.243 112 W HA 0.279 4.939 4.660 0.000 0.000 0.331 112 W C 0.640 176.886 176.519 -0.456 0.000 0.895 112 W CA -0.913 56.296 57.345 -0.227 0.000 1.580 112 W CB 0.866 30.317 29.460 -0.015 0.000 1.568 112 W HN 0.691 nan 8.180 nan 0.000 0.372 113 K N 0.446 120.366 120.400 -0.801 0.000 2.049 113 K HA -0.263 4.056 4.320 -0.000 0.000 0.219 113 K C 1.152 177.679 176.600 -0.121 0.000 1.056 113 K CA 2.156 58.072 56.287 -0.619 0.000 0.946 113 K CB 0.110 32.334 32.500 -0.459 0.000 0.723 113 K HN 0.186 nan 8.250 nan 0.000 0.453 114 D N 0.710 121.070 120.400 -0.068 0.000 2.144 114 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 114 D C 1.843 178.149 176.300 0.009 0.000 0.978 114 D CA 1.010 55.003 54.000 -0.012 0.000 0.833 114 D CB -0.027 40.760 40.800 -0.022 0.000 0.961 114 D HN 0.204 nan 8.370 nan 0.000 0.470 115 L N 0.335 121.574 121.223 0.026 0.000 2.610 115 L HA 0.026 4.366 4.340 -0.000 0.000 0.232 115 L C 0.596 177.510 176.870 0.074 0.000 1.149 115 L CA 0.160 55.005 54.840 0.008 0.000 0.872 115 L CB -0.238 41.800 42.059 -0.034 0.000 0.992 115 L HN -0.032 nan 8.230 nan 0.000 0.447 116 Q N 0.614 120.507 119.800 0.154 0.000 2.457 116 Q HA -0.209 4.131 4.340 -0.000 0.000 0.283 116 Q C -0.077 176.196 176.000 0.456 0.000 1.234 116 Q CA 0.961 56.940 55.803 0.293 0.000 0.877 116 Q CB -0.890 27.955 28.738 0.179 0.000 1.250 116 Q HN 0.563 nan 8.270 nan 0.000 0.481 117 R N 0.327 121.117 120.500 0.482 0.000 2.740 117 R HA 0.519 4.858 4.340 -0.000 0.000 0.282 117 R C -0.290 176.414 176.300 0.674 0.000 0.969 117 R CA -0.396 56.074 56.100 0.617 0.000 0.918 117 R CB 1.664 32.188 30.300 0.372 0.000 1.175 117 R HN 0.238 nan 8.270 nan 0.000 0.464 118 Q N 1.267 121.493 119.800 0.710 0.000 2.289 118 Q HA 0.495 4.835 4.340 -0.000 0.000 0.270 118 Q C -1.816 174.368 176.000 0.307 0.000 1.038 118 Q CA -0.809 55.181 55.803 0.311 0.000 0.812 118 Q CB 2.256 30.961 28.738 -0.055 0.000 1.300 118 Q HN 0.334 nan 8.270 nan 0.000 0.427 119 V N 3.325 123.291 119.914 0.086 0.000 2.555 119 V HA 0.595 4.715 4.120 -0.000 0.000 0.302 119 V C -0.498 175.533 176.094 -0.104 0.000 1.038 119 V CA -0.727 61.567 62.300 -0.011 0.000 0.887 119 V CB 1.805 33.643 31.823 0.025 0.000 0.991 119 V HN 0.772 nan 8.190 nan 0.000 0.434 120 R N 3.010 123.379 120.500 -0.218 0.000 2.360 120 R HA 0.700 5.040 4.340 -0.000 0.000 0.318 120 R C -1.374 174.732 176.300 -0.323 0.000 0.950 120 R CA -0.501 55.456 56.100 -0.237 0.000 0.837 120 R CB 2.091 32.284 30.300 -0.179 0.000 1.165 120 R HN 0.534 nan 8.270 nan 0.000 0.458 121 V N 2.901 122.579 119.914 -0.394 0.000 2.435 121 V HA 0.358 4.477 4.120 -0.000 0.000 0.290 121 V C -0.187 175.711 176.094 -0.327 0.000 1.030 121 V CA -0.656 61.353 62.300 -0.485 0.000 0.881 121 V CB 1.790 33.066 31.823 -0.911 0.000 0.983 121 V HN 0.747 nan 8.190 nan 0.000 0.445 122 E N 2.416 122.488 120.200 -0.213 0.000 2.265 122 E HA 0.701 5.051 4.350 -0.000 0.000 0.262 122 E C -0.024 176.522 176.600 -0.090 0.000 0.889 122 E CA -0.265 56.042 56.400 -0.156 0.000 0.789 122 E CB 2.245 31.874 29.700 -0.118 0.000 1.221 122 E HN 0.933 nan 8.360 nan 0.000 0.414 123 G N 2.012 110.751 108.800 -0.102 0.000 2.619 123 G HA2 0.427 4.387 3.960 -0.000 0.000 0.305 123 G HA3 0.427 4.387 3.960 -0.000 0.000 0.305 123 G C -0.978 173.875 174.900 -0.078 0.000 1.330 123 G CA -0.849 44.215 45.100 -0.060 0.000 0.789 123 G HN 0.490 nan 8.290 nan 0.000 0.487 124 I N -0.043 120.490 120.570 -0.063 0.000 2.472 124 I HA 0.648 4.818 4.170 -0.000 0.000 0.290 124 I C 0.406 176.474 176.117 -0.081 0.000 1.016 124 I CA -0.328 60.931 61.300 -0.069 0.000 1.348 124 I CB 1.500 39.465 38.000 -0.058 0.000 1.417 124 I HN 0.588 nan 8.210 nan 0.000 0.521 125 T N 2.723 117.217 114.554 -0.100 0.000 2.922 125 T HA 0.544 4.894 4.350 -0.000 0.000 0.285 125 T C -0.325 174.272 174.700 -0.172 0.000 1.005 125 T CA -0.636 61.372 62.100 -0.154 0.000 1.061 125 T CB 1.754 70.513 68.868 -0.182 0.000 1.007 125 T HN 0.815 nan 8.240 nan 0.000 0.502 126 E N 0.490 120.539 120.200 -0.252 0.000 2.343 126 E HA 0.207 4.557 4.350 -0.000 0.000 0.278 126 E C -1.008 175.382 176.600 -0.350 0.000 0.910 126 E CA -0.915 55.360 56.400 -0.209 0.000 0.757 126 E CB 1.549 31.176 29.700 -0.123 0.000 1.218 126 E HN 0.677 nan 8.360 nan 0.000 0.435 127 H N 1.422 120.364 119.070 -0.213 0.000 2.742 127 H HA 0.146 4.701 4.556 -0.001 0.000 0.302 127 H C 0.177 175.386 175.328 -0.199 0.000 1.069 127 H CA -0.112 55.782 56.048 -0.256 0.000 1.446 127 H CB 0.918 30.576 29.762 -0.174 0.000 1.462 127 H HN 0.175 nan 8.280 nan 0.000 0.499 128 V N 3.907 123.714 119.914 -0.179 0.000 3.139 128 V HA -0.140 3.979 4.120 -0.000 0.000 0.307 128 V C 1.222 177.300 176.094 -0.027 0.000 1.095 128 V CA -0.023 62.209 62.300 -0.113 0.000 1.160 128 V CB 0.340 32.047 31.823 -0.194 0.000 1.003 128 V HN 0.825 nan 8.190 nan 0.000 0.489 129 N N 1.680 120.387 118.700 0.012 0.000 2.292 129 N HA -0.081 4.659 4.740 -0.000 0.000 0.258 129 N C 1.174 176.694 175.510 0.016 0.000 1.261 129 N CA -0.310 52.752 53.050 0.020 0.000 0.845 129 N CB 0.315 38.820 38.487 0.030 0.000 1.064 129 N HN 0.509 nan 8.380 nan 0.000 0.471 130 R N 2.704 123.212 120.500 0.012 0.000 2.127 130 R HA -0.163 4.176 4.340 -0.000 0.000 0.238 130 R C 1.332 177.647 176.300 0.024 0.000 1.134 130 R CA 1.750 57.861 56.100 0.018 0.000 0.975 130 R CB 0.065 30.368 30.300 0.005 0.000 0.865 130 R HN 0.721 nan 8.270 nan 0.000 0.447 131 E N -1.226 118.979 120.200 0.008 0.000 2.007 131 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 131 E C 1.854 178.435 176.600 -0.031 0.000 0.999 131 E CA 1.951 58.349 56.400 -0.003 0.000 0.811 131 E CB -0.297 29.395 29.700 -0.013 0.000 0.762 131 E HN 0.402 nan 8.360 nan 0.000 0.450 132 T N 0.949 115.458 114.554 -0.075 0.000 2.653 132 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 132 T C 2.222 176.844 174.700 -0.131 0.000 1.035 132 T CA 1.533 63.488 62.100 -0.242 0.000 1.154 132 T CB -0.500 68.266 68.868 -0.170 0.000 0.862 132 T HN -0.017 nan 8.240 nan 0.000 0.441 133 S N 1.351 117.121 115.700 0.118 0.000 2.368 133 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 133 S C 2.186 177.054 174.600 0.446 0.000 1.044 133 S CA 1.724 60.139 58.200 0.358 0.000 1.062 133 S CB -0.415 62.911 63.200 0.210 0.000 0.931 133 S HN 0.630 nan 8.310 nan 0.000 0.440 134 E N 0.405 120.743 120.200 0.229 0.000 2.051 134 E HA -0.105 4.244 4.350 -0.000 0.000 0.192 134 E C 2.418 179.150 176.600 0.220 0.000 0.991 134 E CA 0.878 57.402 56.400 0.207 0.000 0.799 134 E CB -0.055 29.702 29.700 0.096 0.000 0.748 134 E HN 0.351 nan 8.360 nan 0.000 0.449 135 R N -0.217 120.331 120.500 0.080 0.000 2.112 135 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 135 R C 2.197 178.607 176.300 0.184 0.000 1.137 135 R CA 1.767 57.890 56.100 0.039 0.000 0.944 135 R CB -0.484 29.724 30.300 -0.154 0.000 0.857 135 R HN 0.259 nan 8.270 nan 0.000 0.435 136 Y N -0.678 119.718 120.300 0.159 0.000 2.373 136 Y HA -0.107 4.443 4.550 -0.001 0.000 0.293 136 Y C 1.953 177.919 175.900 0.109 0.000 1.129 136 Y CA -0.118 58.024 58.100 0.071 0.000 1.226 136 Y CB -0.749 37.641 38.460 -0.117 0.000 1.000 136 Y HN 0.054 nan 8.280 nan 0.000 0.549 137 F N 1.276 121.342 119.950 0.192 0.000 2.234 137 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 137 F C 1.929 177.643 175.800 -0.143 0.000 1.087 137 F CA 1.436 59.311 58.000 -0.208 0.000 1.340 137 F CB -0.147 38.660 39.000 -0.322 0.000 1.031 137 F HN -0.119 nan 8.300 nan 0.000 0.500 138 K N -0.324 120.105 120.400 0.048 0.000 2.057 138 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 138 K C 2.164 178.701 176.600 -0.105 0.000 1.049 138 K CA 1.966 58.236 56.287 -0.027 0.000 0.931 138 K CB -0.811 31.736 32.500 0.079 0.000 0.714 138 K HN 0.442 nan 8.250 nan 0.000 0.440 139 T N -0.463 114.067 114.554 -0.041 0.000 2.881 139 T HA -0.153 4.196 4.350 -0.000 0.000 0.270 139 T C 1.099 175.725 174.700 -0.124 0.000 1.068 139 T CA 0.412 62.481 62.100 -0.052 0.000 1.131 139 T CB -0.150 68.716 68.868 -0.005 0.000 0.871 139 T HN 0.073 nan 8.240 nan 0.000 0.479 140 R N 2.562 122.932 120.500 -0.217 0.000 2.698 140 R HA 0.185 4.525 4.340 -0.000 0.000 0.266 140 R C -2.158 173.994 176.300 -0.246 0.000 1.026 140 R CA -1.543 54.402 56.100 -0.259 0.000 1.102 140 R CB 0.195 30.236 30.300 -0.432 0.000 0.978 140 R HN 0.302 nan 8.270 nan 0.000 0.436 141 P HA -0.041 nan 4.420 nan 0.000 0.268 141 P C -0.306 176.899 177.300 -0.158 0.000 1.208 141 P CA 0.203 63.224 63.100 -0.131 0.000 0.777 141 P CB 0.516 32.164 31.700 -0.087 0.000 0.875 142 R N 1.677 122.111 120.500 -0.109 0.000 2.091 142 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 142 R C 2.498 178.757 176.300 -0.067 0.000 1.136 142 R CA 2.000 58.047 56.100 -0.089 0.000 0.959 142 R CB -1.345 28.926 30.300 -0.049 0.000 0.856 142 R HN 0.653 nan 8.270 nan 0.000 0.437 143 G N 0.052 108.821 108.800 -0.051 0.000 2.442 143 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.219 143 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.219 143 G C 1.502 176.381 174.900 -0.036 0.000 1.141 143 G CA 0.966 46.050 45.100 -0.028 0.000 0.763 143 G HN 0.238 nan 8.290 nan 0.000 0.554 144 S N 0.153 115.802 115.700 -0.084 0.000 2.338 144 S HA -0.060 4.410 4.470 -0.000 0.000 0.218 144 S C 2.347 176.849 174.600 -0.164 0.000 1.032 144 S CA 1.615 59.746 58.200 -0.116 0.000 0.999 144 S CB -0.206 62.894 63.200 -0.167 0.000 0.905 144 S HN 0.383 nan 8.310 nan 0.000 0.439 145 K N 0.855 121.079 120.400 -0.293 0.000 2.089 145 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 145 K C 1.865 178.543 176.600 0.129 0.000 1.048 145 K CA 1.385 57.472 56.287 -0.333 0.000 0.926 145 K CB -0.215 32.056 32.500 -0.381 0.000 0.714 145 K HN 0.286 nan 8.250 nan 0.000 0.448 146 I N -0.032 120.610 120.570 0.119 0.000 2.286 146 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 146 I C 2.371 178.617 176.117 0.214 0.000 1.104 146 I CA 1.494 62.927 61.300 0.221 0.000 1.397 146 I CB -1.383 36.684 38.000 0.112 0.000 1.072 146 I HN 0.299 nan 8.210 nan 0.000 0.417 147 G N 0.867 109.733 108.800 0.110 0.000 2.450 147 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 147 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 147 G C 1.877 176.852 174.900 0.126 0.000 1.130 147 G CA 0.967 46.126 45.100 0.099 0.000 0.760 147 G HN 0.479 nan 8.290 nan 0.000 0.557 148 A N 0.314 123.195 122.820 0.101 0.000 1.883 148 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 148 A C 2.197 179.865 177.584 0.140 0.000 1.186 148 A CA 1.552 53.633 52.037 0.074 0.000 0.624 148 A CB -0.731 18.221 19.000 -0.079 0.000 0.822 148 A HN 0.542 nan 8.150 nan 0.000 0.444 149 W N -0.553 120.860 121.300 0.189 0.000 2.379 149 W HA -0.011 4.649 4.660 -0.000 0.000 0.307 149 W C 2.845 179.459 176.519 0.157 0.000 1.200 149 W CA 1.261 58.722 57.345 0.193 0.000 1.297 149 W CB -0.250 29.280 29.460 0.115 0.000 1.140 149 W HN 0.376 nan 8.180 nan 0.000 0.507 150 A N -0.763 122.266 122.820 0.350 0.000 1.933 150 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 150 A C 1.329 178.996 177.584 0.137 0.000 1.175 150 A CA 1.293 53.453 52.037 0.205 0.000 0.628 150 A CB -0.741 18.346 19.000 0.146 0.000 0.814 150 A HN 0.026 nan 8.150 nan 0.000 0.444 151 S N -0.055 115.717 115.700 0.120 0.000 2.422 151 S HA 0.428 4.898 4.470 -0.000 0.000 0.298 151 S C -0.015 174.581 174.600 -0.007 0.000 1.118 151 S CA -0.619 57.614 58.200 0.054 0.000 1.083 151 S CB 0.178 63.406 63.200 0.047 0.000 0.971 151 S HN 0.421 nan 8.310 nan 0.000 0.478 152 R N 3.711 124.174 120.500 -0.062 0.000 3.235 152 R HA 0.134 4.474 4.340 -0.000 0.000 0.232 152 R C 0.179 176.391 176.300 -0.147 0.000 1.475 152 R CA -0.259 55.733 56.100 -0.180 0.000 1.405 152 R CB 0.207 30.422 30.300 -0.141 0.000 1.266 152 R HN 0.679 nan 8.270 nan 0.000 0.650 153 Q N 0.995 120.708 119.800 -0.146 0.000 2.757 153 Q HA -0.238 4.101 4.340 -0.000 0.000 0.366 153 Q C -0.065 175.862 176.000 -0.122 0.000 1.083 153 Q CA 1.402 57.135 55.803 -0.117 0.000 1.146 153 Q CB 0.269 28.928 28.738 -0.131 0.000 1.060 153 Q HN 0.762 nan 8.270 nan 0.000 0.416 154 S N 0.960 116.610 115.700 -0.084 0.000 2.769 154 S HA -0.193 4.276 4.470 -0.000 0.000 0.264 154 S C -0.330 174.244 174.600 -0.042 0.000 1.288 154 S CA 1.270 59.431 58.200 -0.065 0.000 1.378 154 S CB -1.033 62.115 63.200 -0.087 0.000 1.702 154 S HN 0.872 nan 8.310 nan 0.000 0.656 155 D N 0.966 121.337 120.400 -0.048 0.000 2.357 155 D HA 0.443 5.082 4.640 -0.000 0.000 0.242 155 D C 0.312 176.604 176.300 -0.015 0.000 1.153 155 D CA -0.103 53.881 54.000 -0.027 0.000 0.918 155 D CB 0.619 41.397 40.800 -0.036 0.000 1.181 155 D HN 0.136 nan 8.370 nan 0.000 0.435 156 V N 2.481 122.393 119.914 -0.004 0.000 2.583 156 V HA 0.351 4.470 4.120 -0.000 0.000 0.287 156 V C 0.529 176.623 176.094 -0.000 0.000 1.051 156 V CA -0.216 62.083 62.300 -0.001 0.000 1.010 156 V CB 0.667 32.492 31.823 0.003 0.000 0.988 156 V HN 0.357 nan 8.190 nan 0.000 0.478 157 I N 1.297 121.867 120.570 0.001 0.000 3.145 157 I HA 0.585 4.755 4.170 -0.000 0.000 0.313 157 I C 0.559 176.679 176.117 0.004 0.000 1.122 157 I CA -1.027 60.275 61.300 0.003 0.000 0.987 157 I CB 2.186 40.189 38.000 0.004 0.000 1.236 157 I HN 0.336 nan 8.210 nan 0.000 0.453 158 K N 1.229 121.632 120.400 0.006 0.000 2.062 158 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 158 K C -0.287 176.316 176.600 0.006 0.000 1.051 158 K CA 1.453 57.743 56.287 0.006 0.000 0.941 158 K CB -0.234 32.270 32.500 0.006 0.000 0.719 158 K HN 0.855 nan 8.250 nan 0.000 0.440 159 N N -2.286 116.418 118.700 0.007 0.000 3.405 159 N HA 0.097 4.836 4.740 -0.000 0.000 0.292 159 N C -0.122 175.393 175.510 0.008 0.000 1.456 159 N CA -0.830 52.224 53.050 0.007 0.000 0.861 159 N CB 0.354 38.845 38.487 0.006 0.000 1.643 159 N HN -0.312 nan 8.380 nan 0.000 0.474 160 R N 0.254 120.759 120.500 0.008 0.000 2.083 160 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 160 R C 1.146 177.453 176.300 0.011 0.000 1.137 160 R CA 2.032 58.138 56.100 0.010 0.000 0.951 160 R CB -0.568 29.738 30.300 0.009 0.000 0.851 160 R HN 0.724 nan 8.270 nan 0.000 0.434 161 E N 1.105 121.311 120.200 0.010 0.000 2.048 161 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 161 E C 1.838 178.445 176.600 0.012 0.000 1.021 161 E CA 1.603 58.009 56.400 0.010 0.000 0.825 161 E CB -0.599 29.106 29.700 0.009 0.000 0.756 161 E HN 0.521 nan 8.360 nan 0.000 0.454 162 E N 0.732 120.940 120.200 0.012 0.000 2.114 162 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 162 E C 2.200 178.811 176.600 0.018 0.000 1.008 162 E CA 1.166 57.574 56.400 0.014 0.000 0.810 162 E CB -0.118 29.590 29.700 0.012 0.000 0.739 162 E HN 0.153 nan 8.360 nan 0.000 0.456 163 L N 1.767 123.001 121.223 0.017 0.000 1.970 163 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 163 L C 1.766 178.652 176.870 0.025 0.000 1.071 163 L CA 2.250 57.103 54.840 0.022 0.000 0.751 163 L CB -0.751 41.319 42.059 0.018 0.000 0.889 163 L HN 0.201 nan 8.230 nan 0.000 0.432 164 D N -0.684 119.728 120.400 0.021 0.000 2.123 164 D HA -0.250 4.390 4.640 -0.000 0.000 0.196 164 D C 2.009 178.322 176.300 0.022 0.000 0.992 164 D CA 1.432 55.444 54.000 0.021 0.000 0.833 164 D CB -0.105 40.705 40.800 0.016 0.000 0.954 164 D HN 0.546 nan 8.370 nan 0.000 0.455 165 E N 0.406 120.618 120.200 0.019 0.000 2.114 165 E HA -0.201 4.148 4.350 -0.000 0.000 0.199 165 E C 2.347 178.962 176.600 0.024 0.000 1.008 165 E CA 0.785 57.196 56.400 0.018 0.000 0.810 165 E CB -0.062 29.647 29.700 0.016 0.000 0.739 165 E HN 0.221 nan 8.360 nan 0.000 0.456 166 L N -0.013 121.228 121.223 0.031 0.000 2.056 166 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 166 L C 2.646 179.547 176.870 0.052 0.000 1.078 166 L CA 1.520 56.386 54.840 0.044 0.000 0.749 166 L CB -0.477 41.613 42.059 0.052 0.000 0.901 166 L HN 0.139 nan 8.230 nan 0.000 0.433 167 T N -1.144 113.438 114.554 0.048 0.000 2.595 167 T HA -0.282 4.067 4.350 -0.000 0.000 0.264 167 T C 1.849 176.572 174.700 0.038 0.000 1.058 167 T CA 1.419 63.549 62.100 0.050 0.000 1.166 167 T CB -0.288 68.604 68.868 0.039 0.000 0.863 167 T HN 0.298 nan 8.240 nan 0.000 0.415 168 Q N 0.751 120.567 119.800 0.026 0.000 2.029 168 Q HA -0.218 4.122 4.340 -0.000 0.000 0.209 168 Q C 2.459 178.467 176.000 0.014 0.000 0.999 168 Q CA 1.814 57.627 55.803 0.017 0.000 0.857 168 Q CB -0.175 28.571 28.738 0.013 0.000 0.926 168 Q HN 0.478 nan 8.270 nan 0.000 0.415 169 K N 0.056 120.465 120.400 0.016 0.000 2.044 169 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 169 K C 1.851 178.453 176.600 0.002 0.000 1.049 169 K CA 1.583 57.875 56.287 0.009 0.000 0.927 169 K CB -0.161 32.347 32.500 0.014 0.000 0.713 169 K HN 0.274 nan 8.250 nan 0.000 0.443 170 N N -0.061 118.650 118.700 0.019 0.000 2.171 170 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 170 N C 1.714 177.225 175.510 0.003 0.000 1.021 170 N CA 1.610 54.667 53.050 0.012 0.000 0.854 170 N CB -0.166 38.367 38.487 0.076 0.000 0.994 170 N HN 0.246 nan 8.380 nan 0.000 0.426 171 T N 0.892 115.457 114.554 0.018 0.000 2.759 171 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 171 T C 2.181 176.878 174.700 -0.005 0.000 1.042 171 T CA 1.989 64.096 62.100 0.012 0.000 1.140 171 T CB -0.497 68.379 68.868 0.015 0.000 0.864 171 T HN 0.539 nan 8.240 nan 0.000 0.455 172 E N 1.367 121.562 120.200 -0.008 0.000 2.112 172 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 172 E C 2.430 179.012 176.600 -0.030 0.000 0.979 172 E CA 1.450 57.841 56.400 -0.015 0.000 0.814 172 E CB -1.218 28.475 29.700 -0.011 0.000 0.762 172 E HN 0.711 nan 8.360 nan 0.000 0.460 173 R N -0.971 119.505 120.500 -0.041 0.000 2.083 173 R HA 0.103 4.442 4.340 -0.000 0.000 0.237 173 R C 2.434 178.682 176.300 -0.087 0.000 1.137 173 R CA 2.370 58.427 56.100 -0.071 0.000 0.951 173 R CB -1.822 28.419 30.300 -0.099 0.000 0.851 173 R HN 1.097 nan 8.270 nan 0.000 0.434 174 F N 0.776 120.677 119.950 -0.081 0.000 2.660 174 F HA 0.555 5.082 4.527 -0.000 0.000 0.302 174 F C 2.634 178.411 175.800 -0.038 0.000 1.103 174 F CA 0.822 58.778 58.000 -0.074 0.000 1.340 174 F CB -1.188 37.768 39.000 -0.074 0.000 1.048 174 F HN 0.660 nan 8.300 nan 0.000 0.551 175 K N 0.571 120.952 120.400 -0.031 0.000 2.032 175 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 175 K C 1.060 177.649 176.600 -0.019 0.000 1.048 175 K CA 1.542 57.818 56.287 -0.019 0.000 0.927 175 K CB -2.051 30.439 32.500 -0.017 0.000 0.712 175 K HN 1.003 nan 8.250 nan 0.000 0.441 176 D N 0.201 120.586 120.400 -0.024 0.000 2.619 176 D HA 0.596 5.236 4.640 -0.000 0.000 0.224 176 D C -0.067 176.219 176.300 -0.023 0.000 1.133 176 D CA 0.236 54.223 54.000 -0.021 0.000 1.017 176 D CB -0.665 40.121 40.800 -0.022 0.000 1.077 176 D HN 1.073 nan 8.370 nan 0.000 0.503 177 A N -0.104 122.706 122.820 -0.017 0.000 2.534 177 A HA 0.648 4.967 4.320 -0.000 0.000 0.300 177 A C 0.832 178.415 177.584 -0.002 0.000 1.054 177 A CA 0.446 52.476 52.037 -0.012 0.000 0.858 177 A CB 0.228 19.215 19.000 -0.022 0.000 1.333 177 A HN 0.686 nan 8.150 nan 0.000 0.391 178 E N 1.394 121.596 120.200 0.002 0.000 1.992 178 E HA 0.209 4.559 4.350 -0.000 0.000 0.202 178 E C 0.881 177.489 176.600 0.014 0.000 1.007 178 E CA 1.862 58.265 56.400 0.006 0.000 0.857 178 E CB -1.008 28.696 29.700 0.007 0.000 0.796 178 E HN 1.895 nan 8.360 nan 0.000 0.486 179 D N -0.939 119.477 120.400 0.027 0.000 2.225 179 D HA 0.588 5.228 4.640 -0.000 0.000 0.248 179 D C 0.012 176.361 176.300 0.082 0.000 1.096 179 D CA 0.132 54.161 54.000 0.047 0.000 0.863 179 D CB 0.479 41.312 40.800 0.055 0.000 1.156 179 D HN 1.126 nan 8.370 nan 0.000 0.450 180 I N 1.390 122.033 120.570 0.122 0.000 2.441 180 I HA 0.628 4.798 4.170 -0.000 0.000 0.287 180 I C -1.654 174.703 176.117 0.400 0.000 1.049 180 I CA -2.007 59.425 61.300 0.220 0.000 1.381 180 I CB 0.810 38.958 38.000 0.246 0.000 1.409 180 I HN 0.575 nan 8.210 nan 0.000 0.523 181 P HA 0.235 nan 4.420 nan 0.000 0.272 181 P C -0.369 177.122 177.300 0.318 0.000 1.230 181 P CA -0.185 63.126 63.100 0.352 0.000 0.788 181 P CB 0.951 32.810 31.700 0.264 0.000 0.949 182 C N 3.837 123.002 119.300 -0.224 0.000 2.347 182 C HA 0.442 4.902 4.460 -0.000 0.000 0.353 182 C C -2.191 172.298 174.990 -0.836 0.000 1.273 182 C CA -1.784 56.550 59.018 -1.140 0.000 1.861 182 C CB -0.555 26.631 27.740 -0.923 0.000 2.420 182 C HN 0.446 nan 8.230 nan 0.000 0.542 183 P HA 0.183 nan 4.420 nan 0.000 0.272 183 P C 0.264 177.033 177.300 -0.885 0.000 1.223 183 P CA 0.142 62.312 63.100 -1.550 0.000 0.784 183 P CB 0.622 30.928 31.700 -2.323 0.000 0.923 184 D N 0.794 120.822 120.400 -0.621 0.000 2.144 184 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 184 D C 1.567 177.740 176.300 -0.211 0.000 0.984 184 D CA 1.733 55.568 54.000 -0.276 0.000 0.834 184 D CB -0.484 40.262 40.800 -0.090 0.000 0.955 184 D HN 0.586 nan 8.370 nan 0.000 0.465 185 Y N -1.973 118.298 120.300 -0.048 0.000 2.583 185 Y HA 0.183 4.733 4.550 -0.000 0.000 0.293 185 Y C 0.647 176.569 175.900 0.036 0.000 1.157 185 Y CA -1.138 56.959 58.100 -0.005 0.000 1.315 185 Y CB -0.972 37.475 38.460 -0.023 0.000 1.021 185 Y HN -0.093 nan 8.280 nan 0.000 0.536 186 W N 1.490 122.627 121.300 -0.273 0.000 2.448 186 W HA 0.599 5.259 4.660 -0.001 0.000 0.339 186 W C 0.129 176.652 176.519 0.007 0.000 1.124 186 W CA 0.520 57.807 57.345 -0.097 0.000 1.262 186 W CB 1.623 30.943 29.460 -0.233 0.000 1.251 186 W HN 0.364 nan 8.180 nan 0.000 0.597 187 G N 1.565 110.014 108.800 -0.584 0.000 2.345 187 G HA2 0.388 4.347 3.960 -0.000 0.000 0.285 187 G HA3 0.388 4.347 3.960 -0.000 0.000 0.285 187 G C -0.949 173.645 174.900 -0.509 0.000 1.297 187 G CA -0.413 44.474 45.100 -0.356 0.000 0.875 187 G HN 0.926 nan 8.290 nan 0.000 0.506 188 G N -1.264 107.204 108.800 -0.554 0.000 2.434 188 G HA2 0.797 4.757 3.960 -0.000 0.000 0.330 188 G HA3 0.797 4.757 3.960 -0.000 0.000 0.330 188 G C -1.136 173.275 174.900 -0.815 0.000 1.155 188 G CA -0.292 44.123 45.100 -1.142 0.000 0.917 188 G HN 1.468 nan 8.290 nan 0.000 0.493 189 L N 0.171 120.808 121.223 -0.976 0.000 2.445 189 L HA 0.841 5.180 4.340 -0.000 0.000 0.262 189 L C -0.292 176.195 176.870 -0.640 0.000 0.974 189 L CA -0.998 53.201 54.840 -1.069 0.000 0.822 189 L CB 2.212 43.038 42.059 -2.054 0.000 1.339 189 L HN 0.794 nan 8.230 nan 0.000 0.409 190 R N 4.268 124.508 120.500 -0.434 0.000 2.740 190 R HA 0.747 5.087 4.340 -0.000 0.000 0.282 190 R C -1.725 174.493 176.300 -0.137 0.000 0.969 190 R CA -0.760 55.218 56.100 -0.204 0.000 0.918 190 R CB 1.660 31.870 30.300 -0.150 0.000 1.175 190 R HN 0.683 nan 8.270 nan 0.000 0.464 191 I N 3.387 123.958 120.570 0.000 0.000 2.330 191 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 191 I C -0.581 175.577 176.117 0.068 0.000 1.001 191 I CA -1.219 60.088 61.300 0.012 0.000 1.193 191 I CB 2.137 40.149 38.000 0.020 0.000 1.345 191 I HN 0.416 nan 8.210 nan 0.000 0.461 192 V N 9.469 129.392 119.914 0.015 0.000 2.353 192 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 192 V C -1.875 174.258 176.094 0.064 0.000 1.049 192 V CA -1.632 60.693 62.300 0.040 0.000 0.896 192 V CB 0.599 32.414 31.823 -0.014 0.000 1.025 192 V HN 0.561 nan 8.190 nan 0.000 0.475 193 P HA 0.098 nan 4.420 nan 0.000 0.265 193 P C 0.228 177.650 177.300 0.205 0.000 1.193 193 P CA 0.296 63.527 63.100 0.218 0.000 0.765 193 P CB 1.273 33.208 31.700 0.391 0.000 0.823 194 L N 1.067 122.382 121.223 0.152 0.000 2.840 194 L HA 0.307 4.647 4.340 -0.000 0.000 0.249 194 L C 0.841 177.847 176.870 0.226 0.000 1.119 194 L CA 0.424 55.290 54.840 0.042 0.000 0.930 194 L CB 0.499 42.544 42.059 -0.023 0.000 1.295 194 L HN 0.381 nan 8.230 nan 0.000 0.534 195 E N 1.123 121.490 120.200 0.279 0.000 2.311 195 E HA 0.483 4.832 4.350 -0.000 0.000 0.281 195 E C -1.322 175.330 176.600 0.086 0.000 0.905 195 E CA -0.222 56.324 56.400 0.244 0.000 0.778 195 E CB 3.101 32.861 29.700 0.099 0.000 1.240 195 E HN 0.006 nan 8.360 nan 0.000 0.410 196 I N 2.200 122.788 120.570 0.030 0.000 2.478 196 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 196 I C -0.404 175.604 176.117 -0.181 0.000 1.042 196 I CA -0.574 60.589 61.300 -0.230 0.000 1.067 196 I CB 2.109 39.858 38.000 -0.419 0.000 1.233 196 I HN 0.420 nan 8.210 nan 0.000 0.431 197 E N 6.134 126.171 120.200 -0.272 0.000 2.187 197 E HA 0.501 4.850 4.350 -0.000 0.000 0.268 197 E C -1.745 174.690 176.600 -0.275 0.000 0.896 197 E CA -0.630 55.704 56.400 -0.109 0.000 0.766 197 E CB 1.642 31.353 29.700 0.019 0.000 1.142 197 E HN 0.352 nan 8.360 nan 0.000 0.408 198 F N 4.182 124.214 119.950 0.136 0.000 2.361 198 F HA 0.339 4.866 4.527 -0.000 0.000 0.364 198 F C -0.520 175.504 175.800 0.374 0.000 1.117 198 F CA -0.658 57.380 58.000 0.063 0.000 1.071 198 F CB 0.732 39.562 39.000 -0.283 0.000 1.188 198 F HN 0.436 nan 8.300 nan 0.000 0.464 199 W N 5.306 126.865 121.300 0.432 0.000 2.529 199 W HA 0.574 5.234 4.660 -0.000 0.000 0.321 199 W C -1.162 175.666 176.519 0.516 0.000 1.047 199 W CA -0.810 56.763 57.345 0.378 0.000 1.216 199 W CB 1.411 30.991 29.460 0.199 0.000 1.357 199 W HN 0.410 nan 8.180 nan 0.000 0.489 200 Q N 4.820 124.589 119.800 -0.051 0.000 2.303 200 Q HA 0.526 4.866 4.340 -0.000 0.000 0.267 200 Q C -0.319 175.246 176.000 -0.725 0.000 1.011 200 Q CA -0.505 55.224 55.803 -0.123 0.000 0.740 200 Q CB 1.578 30.407 28.738 0.152 0.000 1.250 200 Q HN 0.619 nan 8.270 nan 0.000 0.458 201 G N 3.456 111.698 108.800 -0.930 0.000 2.444 201 G HA2 0.601 4.561 3.960 -0.000 0.000 0.268 201 G HA3 0.601 4.561 3.960 -0.000 0.000 0.268 201 G C -0.824 174.026 174.900 -0.083 0.000 1.203 201 G CA -0.632 44.004 45.100 -0.773 0.000 0.835 201 G HN 0.642 nan 8.290 nan 0.000 0.543 202 R N 2.347 122.970 120.500 0.206 0.000 2.575 202 R HA 0.268 4.607 4.340 -0.000 0.000 0.293 202 R C -2.244 174.147 176.300 0.152 0.000 0.983 202 R CA -1.790 54.375 56.100 0.109 0.000 0.887 202 R CB 2.537 32.856 30.300 0.032 0.000 1.184 202 R HN 0.218 nan 8.270 nan 0.000 0.445 203 P HA -0.236 nan 4.420 nan 0.000 0.221 203 P C 1.192 178.535 177.300 0.072 0.000 1.141 203 P CA 1.370 64.532 63.100 0.104 0.000 0.794 203 P CB 0.216 31.957 31.700 0.069 0.000 0.764 204 S N -0.889 114.830 115.700 0.032 0.000 2.555 204 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 204 S C 1.188 175.748 174.600 -0.067 0.000 0.978 204 S CA 0.486 58.678 58.200 -0.014 0.000 0.934 204 S CB -0.748 62.432 63.200 -0.032 0.000 0.766 204 S HN 0.035 nan 8.310 nan 0.000 0.533 205 R N -1.371 119.071 120.500 -0.095 0.000 3.785 205 R HA -0.113 4.227 4.340 -0.000 0.000 0.476 205 R C -0.318 175.538 176.300 -0.740 0.000 0.905 205 R CA 1.429 57.337 56.100 -0.319 0.000 1.412 205 R CB -2.337 27.902 30.300 -0.100 0.000 2.077 205 R HN 0.452 nan 8.270 nan 0.000 0.504 206 L N 3.233 124.188 121.223 -0.446 0.000 2.719 206 L HA 0.218 4.558 4.340 -0.000 0.000 0.236 206 L C 0.403 177.082 176.870 -0.317 0.000 1.285 206 L CA -0.606 54.033 54.840 -0.335 0.000 1.222 206 L CB -0.181 41.780 42.059 -0.163 0.000 1.493 206 L HN 0.130 nan 8.230 nan 0.000 0.415 207 H N -0.189 118.788 119.070 -0.154 0.000 2.929 207 H HA 0.059 4.614 4.556 -0.001 0.000 0.358 207 H C -0.370 174.782 175.328 -0.294 0.000 1.111 207 H CA -0.159 55.676 56.048 -0.355 0.000 1.409 207 H CB 0.598 29.916 29.762 -0.740 0.000 1.373 207 H HN 0.225 nan 8.280 nan 0.000 0.610 208 D N 2.198 122.500 120.400 -0.163 0.000 2.295 208 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 208 D C 0.460 176.716 176.300 -0.074 0.000 1.154 208 D CA -0.087 53.863 54.000 -0.084 0.000 0.857 208 D CB 0.973 41.821 40.800 0.080 0.000 1.117 208 D HN 0.222 nan 8.370 nan 0.000 0.468 209 R N 2.712 123.121 120.500 -0.151 0.000 2.480 209 R HA 0.475 4.815 4.340 -0.000 0.000 0.306 209 R C -0.962 175.207 176.300 -0.217 0.000 0.958 209 R CA -0.679 55.407 56.100 -0.022 0.000 0.861 209 R CB 1.398 31.725 30.300 0.045 0.000 1.171 209 R HN 0.323 nan 8.270 nan 0.000 0.445 210 F N 1.279 121.339 119.950 0.183 0.000 2.561 210 F HA 0.404 4.930 4.527 -0.000 0.000 0.313 210 F C -0.432 175.490 175.800 0.204 0.000 1.126 210 F CA -0.928 57.160 58.000 0.146 0.000 0.918 210 F CB 2.387 41.469 39.000 0.137 0.000 1.199 210 F HN 0.062 nan 8.300 nan 0.000 0.444 211 V N 5.080 125.178 119.914 0.307 0.000 2.577 211 V HA 0.501 4.620 4.120 -0.000 0.000 0.303 211 V C -1.563 174.672 176.094 0.236 0.000 1.042 211 V CA -0.616 61.844 62.300 0.267 0.000 0.872 211 V CB 1.321 33.241 31.823 0.162 0.000 0.998 211 V HN 0.580 nan 8.190 nan 0.000 0.423 212 Y N 6.467 126.844 120.300 0.129 0.000 2.308 212 Y HA 0.756 5.305 4.550 -0.001 0.000 0.329 212 Y C 0.762 176.905 175.900 0.404 0.000 1.111 212 Y CA -0.287 57.902 58.100 0.147 0.000 1.179 212 Y CB 1.271 39.565 38.460 -0.276 0.000 1.201 212 Y HN 0.566 nan 8.280 nan 0.000 0.483 213 R N 2.564 123.482 120.500 0.698 0.000 2.668 213 R HA 0.763 5.103 4.340 -0.000 0.000 0.272 213 R C -1.444 175.007 176.300 0.251 0.000 1.019 213 R CA -1.352 55.056 56.100 0.513 0.000 0.894 213 R CB 2.610 33.055 30.300 0.241 0.000 1.228 213 R HN 0.704 nan 8.270 nan 0.000 0.460 214 R N 0.753 121.212 120.500 -0.068 0.000 2.515 214 R HA 0.283 4.623 4.340 -0.000 0.000 0.278 214 R C -0.064 176.132 176.300 -0.174 0.000 1.107 214 R CA -1.179 54.778 56.100 -0.238 0.000 0.945 214 R CB 1.554 31.482 30.300 -0.620 0.000 1.219 214 R HN 0.574 nan 8.270 nan 0.000 0.434 215 K N 0.774 121.111 120.400 -0.106 0.000 2.152 215 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 215 K C 0.068 176.607 176.600 -0.102 0.000 1.048 215 K CA 1.030 57.270 56.287 -0.079 0.000 0.933 215 K CB 0.000 32.468 32.500 -0.054 0.000 0.721 215 K HN 0.520 nan 8.250 nan 0.000 0.447 216 T N 0.497 114.967 114.554 -0.140 0.000 2.906 216 T HA 0.058 4.408 4.350 -0.000 0.000 0.295 216 T C 0.297 174.878 174.700 -0.200 0.000 1.075 216 T CA -0.721 61.297 62.100 -0.136 0.000 1.005 216 T CB 2.694 71.503 68.868 -0.099 0.000 1.136 216 T HN 0.175 nan 8.240 nan 0.000 0.498 217 E N 1.075 121.178 120.200 -0.162 0.000 2.401 217 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 217 E C 0.459 176.960 176.600 -0.164 0.000 1.023 217 E CA 0.892 57.188 56.400 -0.174 0.000 0.859 217 E CB 0.132 29.772 29.700 -0.100 0.000 0.780 217 E HN 0.325 nan 8.360 nan 0.000 0.523 218 N N 1.262 119.879 118.700 -0.138 0.000 2.234 218 N HA 0.073 4.813 4.740 -0.000 0.000 0.227 218 N C -1.041 174.401 175.510 -0.114 0.000 1.151 218 N CA 0.017 53.004 53.050 -0.104 0.000 0.865 218 N CB 0.686 39.134 38.487 -0.065 0.000 1.066 218 N HN 0.071 nan 8.380 nan 0.000 0.515 219 D N 1.531 121.828 120.400 -0.173 0.000 2.256 219 D HA 0.277 4.917 4.640 -0.000 0.000 0.246 219 D C -2.275 173.909 176.300 -0.194 0.000 1.042 219 D CA -1.306 52.604 54.000 -0.150 0.000 0.841 219 D CB 2.378 43.093 40.800 -0.142 0.000 1.223 219 D HN -0.005 nan 8.370 nan 0.000 0.470 220 P HA -0.047 nan 4.420 nan 0.000 0.265 220 P C -0.152 177.156 177.300 0.013 0.000 1.193 220 P CA -0.081 63.005 63.100 -0.024 0.000 0.765 220 P CB 0.536 32.258 31.700 0.036 0.000 0.823 221 W N 2.757 124.111 121.300 0.090 0.000 2.170 221 W HA 0.128 4.787 4.660 -0.001 0.000 0.342 221 W C 0.954 177.532 176.519 0.098 0.000 1.294 221 W CA 0.108 57.537 57.345 0.139 0.000 1.246 221 W CB 0.447 30.054 29.460 0.245 0.000 1.156 221 W HN 0.249 nan 8.180 nan 0.000 0.572 222 K N 1.843 122.495 120.400 0.419 0.000 2.578 222 K HA 0.364 4.683 4.320 -0.000 0.000 0.250 222 K C -1.204 175.432 176.600 0.060 0.000 0.955 222 K CA -0.614 55.780 56.287 0.178 0.000 0.825 222 K CB 1.438 34.014 32.500 0.126 0.000 1.151 222 K HN 0.186 nan 8.250 nan 0.000 0.432 223 V N 2.201 122.043 119.914 -0.120 0.000 2.567 223 V HA 0.640 4.759 4.120 -0.000 0.000 0.289 223 V C -0.132 175.940 176.094 -0.037 0.000 1.049 223 V CA -0.820 61.320 62.300 -0.267 0.000 0.969 223 V CB 1.379 32.888 31.823 -0.524 0.000 0.995 223 V HN 0.478 nan 8.190 nan 0.000 0.471 224 V N 3.367 123.310 119.914 0.049 0.000 3.178 224 V HA 0.526 4.646 4.120 -0.000 0.000 0.302 224 V C -0.767 175.357 176.094 0.049 0.000 1.262 224 V CA -0.844 61.498 62.300 0.070 0.000 1.030 224 V CB 2.600 34.446 31.823 0.039 0.000 1.074 224 V HN 0.939 nan 8.190 nan 0.000 0.438 225 R N 3.582 124.035 120.500 -0.078 0.000 2.265 225 R HA 0.612 4.952 4.340 -0.000 0.000 0.319 225 R C -1.314 174.881 176.300 -0.176 0.000 1.006 225 R CA -0.426 55.481 56.100 -0.321 0.000 0.880 225 R CB 1.075 31.158 30.300 -0.362 0.000 1.077 225 R HN 0.595 nan 8.270 nan 0.000 0.454 226 L N 2.522 123.647 121.223 -0.164 0.000 2.331 226 L HA 0.496 4.836 4.340 -0.000 0.000 0.275 226 L C 0.428 177.262 176.870 -0.060 0.000 1.022 226 L CA -0.971 53.831 54.840 -0.064 0.000 0.812 226 L CB 1.766 43.827 42.059 0.003 0.000 1.257 226 L HN 0.612 nan 8.230 nan 0.000 0.435 227 A N 3.816 126.618 122.820 -0.029 0.000 2.440 227 A HA 0.519 4.839 4.320 -0.000 0.000 0.251 227 A C -2.003 175.596 177.584 0.024 0.000 1.089 227 A CA -0.877 51.147 52.037 -0.021 0.000 0.779 227 A CB -0.489 18.503 19.000 -0.015 0.000 1.022 227 A HN 0.531 nan 8.150 nan 0.000 0.492 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.171 63.100 0.118 0.000 0.800 228 P CB 0.000 31.714 31.700 0.023 0.000 0.726