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 1rya_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMFLRQEDFA TVVRSTPLVS LDFIVENSRG EFLLGKRTNR PAQGYWFVPG DATA SEQUENCE GRVQKDETLE AAFERLTMAE LGLRLPITAG QFYGVWQHFY DDNFSGTDFT DATA SEQUENCE THYVVLGFRF RVSEEELLLP DEQHDDYRWL TSDALLASDN VHANSRAYFL DATA SEQUENCE AEKRTGVPGL 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 M N 6.084 125.703 119.600 0.032 0.000 2.488 2 M HA 0.314 4.795 4.480 0.001 0.000 0.174 2 M C -2.308 174.006 176.300 0.023 0.000 0.963 2 M CA -0.375 54.941 55.300 0.026 0.000 0.900 2 M CB 0.943 33.542 32.600 -0.002 0.000 2.927 2 M HN 0.773 nan 8.290 nan 0.000 0.394 3 F N 4.922 124.817 119.950 -0.092 0.000 2.472 3 F HA 0.503 5.030 4.527 0.000 0.000 0.364 3 F C -0.981 174.741 175.800 -0.131 0.000 1.090 3 F CA -0.020 57.894 58.000 -0.143 0.000 1.188 3 F CB 0.566 39.489 39.000 -0.128 0.000 1.105 3 F HN 0.449 nan 8.300 nan 0.000 0.536 4 L N 6.672 127.493 121.223 -0.670 0.000 2.375 4 L HA 0.409 4.750 4.340 0.001 0.000 0.271 4 L C 0.579 177.206 176.870 -0.405 0.000 1.107 4 L CA -0.934 53.660 54.840 -0.409 0.000 0.806 4 L CB 0.829 42.695 42.059 -0.321 0.000 1.146 4 L HN 0.571 nan 8.230 nan 0.000 0.447 5 R N 1.392 121.810 120.500 -0.136 0.000 2.697 5 R HA -0.062 4.278 4.340 0.001 0.000 0.265 5 R C 1.087 177.372 176.300 -0.024 0.000 1.009 5 R CA -0.029 56.044 56.100 -0.044 0.000 1.099 5 R CB 0.296 30.603 30.300 0.011 0.000 0.965 5 R HN 0.618 nan 8.270 nan 0.000 0.428 6 Q N 1.547 121.380 119.800 0.055 0.000 2.112 6 Q HA -0.298 4.042 4.340 0.001 0.000 0.206 6 Q C 1.806 177.941 176.000 0.226 0.000 0.987 6 Q CA 1.850 57.766 55.803 0.188 0.000 0.858 6 Q CB -0.041 28.854 28.738 0.262 0.000 0.905 6 Q HN 0.655 nan 8.270 nan 0.000 0.420 7 E N 0.542 120.823 120.200 0.136 0.000 2.085 7 E HA -0.219 4.131 4.350 0.001 0.000 0.194 7 E C 1.187 177.838 176.600 0.086 0.000 0.994 7 E CA 1.342 57.805 56.400 0.106 0.000 0.801 7 E CB 0.175 29.912 29.700 0.063 0.000 0.743 7 E HN 0.301 nan 8.360 nan 0.000 0.453 8 D N -0.191 120.249 120.400 0.067 0.000 2.149 8 D HA -0.115 4.525 4.640 0.001 0.000 0.201 8 D C 1.620 177.974 176.300 0.090 0.000 0.972 8 D CA 0.479 54.506 54.000 0.045 0.000 0.835 8 D CB -0.359 40.448 40.800 0.011 0.000 0.966 8 D HN 0.194 nan 8.370 nan 0.000 0.476 9 F N 2.104 121.991 119.950 -0.105 0.000 2.171 9 F HA -0.063 4.464 4.527 0.000 0.000 0.300 9 F C 2.176 178.010 175.800 0.057 0.000 1.090 9 F CA 0.869 58.768 58.000 -0.168 0.000 1.293 9 F CB -0.519 38.201 39.000 -0.467 0.000 1.013 9 F HN -0.088 nan 8.300 nan 0.000 0.486 10 A N -0.617 122.341 122.820 0.230 0.000 1.877 10 A HA -0.185 4.135 4.320 0.001 0.000 0.216 10 A C 2.249 179.742 177.584 -0.151 0.000 1.186 10 A CA 2.341 54.496 52.037 0.197 0.000 0.620 10 A CB -1.416 17.724 19.000 0.234 0.000 0.822 10 A HN 0.395 nan 8.150 nan 0.000 0.443 11 T N -0.342 114.153 114.554 -0.098 0.000 2.746 11 T HA -0.126 4.225 4.350 0.001 0.000 0.267 11 T C 1.880 176.498 174.700 -0.137 0.000 1.039 11 T CA 1.542 63.556 62.100 -0.144 0.000 1.142 11 T CB -0.463 68.362 68.868 -0.073 0.000 0.866 11 T HN 0.144 nan 8.240 nan 0.000 0.444 12 V N 1.164 121.032 119.914 -0.077 0.000 2.255 12 V HA -0.165 3.955 4.120 0.001 0.000 0.247 12 V C 2.667 178.697 176.094 -0.107 0.000 1.051 12 V CA 1.518 63.783 62.300 -0.057 0.000 1.018 12 V CB -0.653 31.185 31.823 0.026 0.000 0.641 12 V HN 0.317 nan 8.190 nan 0.000 0.445 13 V N -0.363 119.446 119.914 -0.176 0.000 2.407 13 V HA -0.246 3.874 4.120 0.001 0.000 0.248 13 V C 2.538 178.592 176.094 -0.067 0.000 1.055 13 V CA 1.976 64.205 62.300 -0.120 0.000 1.049 13 V CB -0.822 30.962 31.823 -0.064 0.000 0.662 13 V HN 0.462 nan 8.190 nan 0.000 0.455 14 R N -0.068 120.236 120.500 -0.326 0.000 2.105 14 R HA -0.119 4.221 4.340 0.001 0.000 0.239 14 R C 2.255 178.467 176.300 -0.147 0.000 1.135 14 R CA 1.798 57.652 56.100 -0.409 0.000 0.967 14 R CB -0.257 29.638 30.300 -0.675 0.000 0.861 14 R HN 0.465 nan 8.270 nan 0.000 0.442 15 S N -1.483 114.149 115.700 -0.113 0.000 2.505 15 S HA 0.084 4.554 4.470 0.001 0.000 0.216 15 S C 0.394 174.994 174.600 -0.000 0.000 1.018 15 S CA -0.028 58.139 58.200 -0.055 0.000 0.911 15 S CB 1.197 64.358 63.200 -0.065 0.000 0.818 15 S HN 0.200 nan 8.310 nan 0.000 0.497 16 T N 2.165 116.728 114.554 0.015 0.000 2.830 16 T HA 0.383 4.733 4.350 0.001 0.000 0.322 16 T C -3.182 171.541 174.700 0.039 0.000 1.501 16 T CA -1.530 60.597 62.100 0.044 0.000 1.036 16 T CB 1.481 70.358 68.868 0.014 0.000 1.379 16 T HN -0.228 nan 8.240 nan 0.000 0.493 17 P HA 0.335 nan 4.420 nan 0.000 0.271 17 P C -0.461 176.730 177.300 -0.182 0.000 1.216 17 P CA -0.306 62.667 63.100 -0.211 0.000 0.776 17 P CB 0.393 31.843 31.700 -0.417 0.000 0.881 18 L N 2.026 123.094 121.223 -0.259 0.000 2.436 18 L HA 0.356 4.696 4.340 0.001 0.000 0.265 18 L C 0.380 177.196 176.870 -0.089 0.000 1.168 18 L CA -0.849 53.887 54.840 -0.173 0.000 0.815 18 L CB 0.610 42.477 42.059 -0.319 0.000 1.109 18 L HN 0.106 nan 8.230 nan 0.000 0.462 19 V N 1.143 121.062 119.914 0.009 0.000 2.495 19 V HA 0.539 4.659 4.120 0.001 0.000 0.298 19 V C -0.067 176.095 176.094 0.113 0.000 1.031 19 V CA -0.308 62.027 62.300 0.058 0.000 0.871 19 V CB 1.696 33.553 31.823 0.057 0.000 0.988 19 V HN 0.970 nan 8.190 nan 0.000 0.432 20 S N 5.123 120.900 115.700 0.129 0.000 2.661 20 S HA 0.835 5.305 4.470 0.001 0.000 0.285 20 S C -1.231 173.409 174.600 0.067 0.000 1.138 20 S CA -0.966 57.293 58.200 0.098 0.000 0.855 20 S CB 1.880 65.147 63.200 0.110 0.000 1.136 20 S HN 0.446 nan 8.310 nan 0.000 0.484 21 L N 1.420 122.633 121.223 -0.017 0.000 2.333 21 L HA 0.629 4.969 4.340 0.001 0.000 0.280 21 L C -1.172 175.448 176.870 -0.417 0.000 1.004 21 L CA -0.757 54.051 54.840 -0.053 0.000 0.820 21 L CB 1.518 43.589 42.059 0.020 0.000 1.247 21 L HN 0.595 nan 8.230 nan 0.000 0.416 22 D N 2.343 122.551 120.400 -0.320 0.000 2.248 22 D HA 0.496 5.137 4.640 0.001 0.000 0.246 22 D C -0.953 175.116 176.300 -0.385 0.000 1.027 22 D CA 0.034 53.772 54.000 -0.437 0.000 0.853 22 D CB 1.804 42.462 40.800 -0.236 0.000 1.243 22 D HN 0.142 nan 8.370 nan 0.000 0.462 23 F N 1.765 121.663 119.950 -0.088 0.000 2.388 23 F HA 0.408 4.935 4.527 0.000 0.000 0.358 23 F C 0.304 175.916 175.800 -0.314 0.000 1.122 23 F CA -1.140 56.769 58.000 -0.152 0.000 1.056 23 F CB 0.977 39.940 39.000 -0.062 0.000 1.155 23 F HN 0.035 nan 8.300 nan 0.000 0.461 24 I N 4.870 125.269 120.570 -0.285 0.000 2.281 24 I HA 0.183 4.354 4.170 0.001 0.000 0.293 24 I C -0.437 175.516 176.117 -0.273 0.000 1.085 24 I CA -0.185 60.921 61.300 -0.324 0.000 1.257 24 I CB 0.618 38.214 38.000 -0.673 0.000 1.430 24 I HN 0.228 nan 8.210 nan 0.000 0.489 25 V N 6.197 126.057 119.914 -0.090 0.000 2.347 25 V HA 0.372 4.492 4.120 0.001 0.000 0.280 25 V C 0.179 176.404 176.094 0.219 0.000 1.021 25 V CA -0.749 61.457 62.300 -0.157 0.000 0.847 25 V CB 1.382 33.118 31.823 -0.146 0.000 0.990 25 V HN 0.640 nan 8.190 nan 0.000 0.444 26 E N 4.001 124.279 120.200 0.129 0.000 2.214 26 E HA 0.419 4.770 4.350 0.001 0.000 0.274 26 E C -0.447 176.171 176.600 0.029 0.000 0.977 26 E CA -0.665 55.697 56.400 -0.064 0.000 0.827 26 E CB 1.411 30.984 29.700 -0.211 0.000 1.130 26 E HN 0.873 nan 8.360 nan 0.000 0.394 27 N N 0.369 118.986 118.700 -0.139 0.000 2.604 27 N HA 0.034 4.775 4.740 0.001 0.000 0.297 27 N C 0.512 175.870 175.510 -0.254 0.000 1.266 27 N CA -0.100 52.736 53.050 -0.357 0.000 0.961 27 N CB 0.557 38.517 38.487 -0.879 0.000 1.166 27 N HN 0.350 nan 8.380 nan 0.000 0.601 28 S N -1.387 114.163 115.700 -0.249 0.000 2.515 28 S HA -0.003 4.467 4.470 0.001 0.000 0.231 28 S C 0.962 175.473 174.600 -0.148 0.000 0.987 28 S CA 0.264 58.367 58.200 -0.162 0.000 0.936 28 S CB -0.401 62.714 63.200 -0.142 0.000 0.766 28 S HN 0.585 nan 8.310 nan 0.000 0.528 29 R N 0.444 120.835 120.500 -0.183 0.000 2.393 29 R HA 0.319 4.659 4.340 0.001 0.000 0.244 29 R C 1.297 177.514 176.300 -0.138 0.000 0.920 29 R CA 0.353 56.370 56.100 -0.140 0.000 1.076 29 R CB 0.164 30.382 30.300 -0.137 0.000 1.119 29 R HN 0.534 nan 8.270 nan 0.000 0.524 30 G N 1.695 110.379 108.800 -0.194 0.000 2.143 30 G HA2 -0.287 3.674 3.960 0.001 0.000 0.249 30 G HA3 -0.287 3.674 3.960 0.001 0.000 0.249 30 G C -0.150 174.518 174.900 -0.387 0.000 0.981 30 G CA -0.000 44.950 45.100 -0.249 0.000 0.665 30 G HN 0.393 nan 8.290 nan 0.000 0.528 31 E N -0.997 119.022 120.200 -0.302 0.000 2.314 31 E HA 0.698 5.048 4.350 0.001 0.000 0.262 31 E C -0.454 175.999 176.600 -0.245 0.000 1.093 31 E CA -0.577 55.721 56.400 -0.170 0.000 0.908 31 E CB 0.789 30.524 29.700 0.057 0.000 1.091 31 E HN 0.195 nan 8.360 nan 0.000 0.425 32 F N 0.752 120.834 119.950 0.221 0.000 2.546 32 F HA 0.302 4.830 4.527 0.000 0.000 0.320 32 F C -0.412 175.358 175.800 -0.050 0.000 1.076 32 F CA -1.185 56.913 58.000 0.163 0.000 0.928 32 F CB 1.094 40.137 39.000 0.073 0.000 1.189 32 F HN 0.224 nan 8.300 nan 0.000 0.465 33 L N 4.147 125.282 121.223 -0.147 0.000 2.319 33 L HA 0.540 4.880 4.340 0.001 0.000 0.280 33 L C -1.184 175.552 176.870 -0.222 0.000 1.099 33 L CA 0.009 54.443 54.840 -0.676 0.000 0.828 33 L CB 0.217 41.692 42.059 -0.975 0.000 1.150 33 L HN 0.472 nan 8.230 nan 0.000 0.442 34 L N 4.894 126.027 121.223 -0.149 0.000 2.386 34 L HA 0.748 5.089 4.340 0.001 0.000 0.271 34 L C 0.275 177.254 176.870 0.182 0.000 0.993 34 L CA -0.646 54.245 54.840 0.086 0.000 0.819 34 L CB 1.994 44.158 42.059 0.175 0.000 1.294 34 L HN 0.737 nan 8.230 nan 0.000 0.414 35 G N 0.865 109.634 108.800 -0.051 0.000 2.432 35 G HA2 0.433 4.394 3.960 0.001 0.000 0.331 35 G HA3 0.433 4.394 3.960 0.001 0.000 0.331 35 G C -1.264 173.412 174.900 -0.372 0.000 1.170 35 G CA -0.535 44.239 45.100 -0.543 0.000 0.943 35 G HN 0.489 nan 8.290 nan 0.000 0.483 36 K N 1.527 121.417 120.400 -0.849 0.000 2.263 36 K HA 0.209 4.530 4.320 0.001 0.000 0.282 36 K C 0.347 176.722 176.600 -0.376 0.000 1.089 36 K CA -0.392 55.276 56.287 -1.031 0.000 0.907 36 K CB 0.318 31.867 32.500 -1.585 0.000 1.148 36 K HN 0.408 nan 8.250 nan 0.000 0.470 37 R N 1.651 122.057 120.500 -0.156 0.000 2.537 37 R HA -0.005 4.336 4.340 0.001 0.000 0.280 37 R C 1.103 177.295 176.300 -0.179 0.000 1.058 37 R CA 0.311 56.336 56.100 -0.124 0.000 1.057 37 R CB 0.574 30.839 30.300 -0.058 0.000 0.973 37 R HN 0.702 nan 8.270 nan 0.000 0.438 38 T N -1.746 112.684 114.554 -0.206 0.000 3.022 38 T HA 0.115 4.466 4.350 0.001 0.000 0.250 38 T C 0.552 175.186 174.700 -0.109 0.000 1.060 38 T CA -0.193 61.819 62.100 -0.147 0.000 1.013 38 T CB 0.206 68.992 68.868 -0.136 0.000 0.982 38 T HN 0.329 nan 8.240 nan 0.000 0.508 39 N N 1.604 120.231 118.700 -0.121 0.000 2.443 39 N HA 0.450 5.190 4.740 0.001 0.000 0.293 39 N C -0.388 175.076 175.510 -0.077 0.000 1.159 39 N CA -0.682 52.325 53.050 -0.072 0.000 0.904 39 N CB 1.507 39.963 38.487 -0.052 0.000 1.214 39 N HN 0.259 nan 8.380 nan 0.000 0.513 40 R N 0.863 121.333 120.500 -0.049 0.000 2.582 40 R HA 0.330 4.671 4.340 0.001 0.000 0.271 40 R C -1.821 174.432 176.300 -0.078 0.000 1.078 40 R CA -1.050 55.003 56.100 -0.077 0.000 1.127 40 R CB 0.174 30.429 30.300 -0.075 0.000 1.038 40 R HN 0.431 nan 8.270 nan 0.000 0.500 41 P HA 0.063 nan 4.420 nan 0.000 0.279 41 P C -0.557 176.476 177.300 -0.445 0.000 1.282 41 P CA -0.158 62.733 63.100 -0.348 0.000 0.788 41 P CB 0.529 31.858 31.700 -0.617 0.000 1.139 42 A N -1.757 120.848 122.820 -0.359 0.000 2.832 42 A HA -0.247 4.073 4.320 0.001 0.000 0.280 42 A C 0.640 178.328 177.584 0.173 0.000 1.464 42 A CA 1.027 53.019 52.037 -0.076 0.000 0.804 42 A CB -2.726 16.059 19.000 -0.358 0.000 1.020 42 A HN 0.684 nan 8.150 nan 0.000 0.563 43 Q N -0.876 118.984 119.800 0.101 0.000 2.300 43 Q HA 0.372 4.712 4.340 0.001 0.000 0.280 43 Q C 1.518 177.566 176.000 0.080 0.000 1.033 43 Q CA 1.437 57.270 55.803 0.049 0.000 0.903 43 Q CB 0.069 28.805 28.738 -0.003 0.000 1.195 43 Q HN 1.938 nan 8.270 nan 0.000 0.386 44 G N 2.609 111.392 108.800 -0.030 0.000 2.205 44 G HA2 -0.316 3.645 3.960 0.001 0.000 0.261 44 G HA3 -0.316 3.645 3.960 0.001 0.000 0.261 44 G C -0.525 174.260 174.900 -0.191 0.000 0.980 44 G CA 0.237 45.252 45.100 -0.142 0.000 0.632 44 G HN 0.636 nan 8.290 nan 0.000 0.533 45 Y N -0.509 119.791 120.300 0.001 0.000 2.307 45 Y HA 0.555 5.105 4.550 0.001 0.000 0.324 45 Y C 0.736 176.655 175.900 0.033 0.000 1.238 45 Y CA -0.848 57.319 58.100 0.112 0.000 1.280 45 Y CB 0.544 39.201 38.460 0.327 0.000 1.248 45 Y HN 0.187 nan 8.280 nan 0.000 0.508 46 W N 3.414 124.882 121.300 0.280 0.000 2.216 46 W HA 0.382 5.042 4.660 0.001 0.000 0.326 46 W C -0.755 175.914 176.519 0.249 0.000 1.319 46 W CA -0.003 57.453 57.345 0.184 0.000 1.213 46 W CB 0.243 29.743 29.460 0.066 0.000 1.171 46 W HN 0.212 nan 8.180 nan 0.000 0.557 47 F N 2.303 122.417 119.950 0.274 0.000 2.641 47 F HA 0.415 4.942 4.527 0.001 0.000 0.308 47 F C -0.066 175.817 175.800 0.139 0.000 1.105 47 F CA -1.600 56.520 58.000 0.201 0.000 0.964 47 F CB 0.881 39.969 39.000 0.148 0.000 1.294 47 F HN 0.144 nan 8.300 nan 0.000 0.442 48 V N 2.140 122.271 119.914 0.362 0.000 2.999 48 V HA 0.409 4.530 4.120 0.001 0.000 0.307 48 V C -2.585 173.707 176.094 0.330 0.000 1.084 48 V CA -1.293 61.177 62.300 0.283 0.000 1.155 48 V CB -0.139 31.794 31.823 0.184 0.000 0.975 48 V HN 0.587 nan 8.190 nan 0.000 0.490 49 P HA 0.596 nan 4.420 nan 0.000 0.271 49 P C 0.113 177.448 177.300 0.057 0.000 1.218 49 P CA 0.549 63.788 63.100 0.231 0.000 0.780 49 P CB 0.969 32.842 31.700 0.287 0.000 0.901 50 G N -0.149 108.622 108.800 -0.049 0.000 2.387 50 G HA2 0.592 4.553 3.960 0.001 0.000 0.294 50 G HA3 0.592 4.553 3.960 0.001 0.000 0.294 50 G C -1.383 173.394 174.900 -0.204 0.000 1.509 50 G CA -0.111 44.794 45.100 -0.325 0.000 0.806 50 G HN 0.724 nan 8.290 nan 0.000 0.546 51 G N -0.801 107.873 108.800 -0.210 0.000 2.559 51 G HA2 0.743 4.703 3.960 0.001 0.000 0.291 51 G HA3 0.743 4.703 3.960 0.001 0.000 0.291 51 G C -0.667 174.233 174.900 -0.000 0.000 1.424 51 G CA -0.467 44.597 45.100 -0.061 0.000 0.786 51 G HN 1.081 nan 8.290 nan 0.000 0.485 52 R N -0.686 119.858 120.500 0.073 0.000 2.500 52 R HA 0.673 5.013 4.340 0.001 0.000 0.275 52 R C -0.714 175.618 176.300 0.055 0.000 1.051 52 R CA -0.589 55.568 56.100 0.095 0.000 1.088 52 R CB 1.360 31.732 30.300 0.121 0.000 1.063 52 R HN 0.220 nan 8.270 nan 0.000 0.511 53 V N 2.883 122.836 119.914 0.064 0.000 2.498 53 V HA 0.109 4.229 4.120 0.001 0.000 0.279 53 V C 0.342 176.456 176.094 0.033 0.000 1.048 53 V CA -0.397 61.938 62.300 0.059 0.000 0.967 53 V CB 1.140 33.010 31.823 0.078 0.000 0.988 53 V HN 0.770 nan 8.190 nan 0.000 0.473 54 Q N 1.927 121.741 119.800 0.024 0.000 2.199 54 Q HA 0.378 4.718 4.340 0.001 0.000 0.232 54 Q C -0.194 175.813 176.000 0.011 0.000 0.969 54 Q CA -1.006 54.799 55.803 0.003 0.000 0.925 54 Q CB 0.914 29.654 28.738 0.004 0.000 1.198 54 Q HN 0.529 nan 8.270 nan 0.000 0.494 55 K N 1.456 121.856 120.400 0.001 0.000 2.472 55 K HA -0.123 4.198 4.320 0.001 0.000 0.280 55 K C -0.714 175.893 176.600 0.012 0.000 1.028 55 K CA 0.718 57.008 56.287 0.006 0.000 1.045 55 K CB -0.056 32.444 32.500 -0.001 0.000 0.902 55 K HN 0.530 nan 8.250 nan 0.000 0.478 56 D N 1.522 121.931 120.400 0.016 0.000 3.012 56 D HA -0.212 4.429 4.640 0.001 0.000 0.222 56 D C -0.793 175.519 176.300 0.020 0.000 1.167 56 D CA 1.110 55.120 54.000 0.017 0.000 0.854 56 D CB -0.858 39.950 40.800 0.013 0.000 1.107 56 D HN 0.785 nan 8.370 nan 0.000 0.421 57 E N 0.792 121.008 120.200 0.026 0.000 2.156 57 E HA 0.343 4.693 4.350 0.001 0.000 0.279 57 E C 0.379 177.004 176.600 0.040 0.000 0.965 57 E CA -0.422 55.998 56.400 0.033 0.000 0.789 57 E CB 0.865 30.588 29.700 0.038 0.000 1.098 57 E HN 0.197 nan 8.360 nan 0.000 0.397 58 T N 1.351 115.928 114.554 0.038 0.000 2.856 58 T HA 0.096 4.447 4.350 0.001 0.000 0.306 58 T C 1.574 176.312 174.700 0.063 0.000 1.062 58 T CA -0.513 61.612 62.100 0.042 0.000 1.083 58 T CB 0.632 69.517 68.868 0.028 0.000 0.984 58 T HN 0.559 nan 8.240 nan 0.000 0.542 59 L N 0.399 121.667 121.223 0.074 0.000 2.131 59 L HA -0.086 4.255 4.340 0.001 0.000 0.210 59 L C 2.852 179.780 176.870 0.097 0.000 1.092 59 L CA 1.396 56.303 54.840 0.112 0.000 0.759 59 L CB -0.658 41.482 42.059 0.135 0.000 0.903 59 L HN 0.685 nan 8.230 nan 0.000 0.435 60 E N 0.471 120.694 120.200 0.039 0.000 2.051 60 E HA -0.183 4.167 4.350 0.001 0.000 0.192 60 E C 2.301 178.931 176.600 0.050 0.000 0.991 60 E CA 1.491 57.891 56.400 -0.000 0.000 0.799 60 E CB -0.401 29.283 29.700 -0.028 0.000 0.748 60 E HN 0.435 nan 8.360 nan 0.000 0.449 61 A N 0.868 123.718 122.820 0.050 0.000 1.898 61 A HA -0.021 4.300 4.320 0.001 0.000 0.216 61 A C 2.358 179.992 177.584 0.084 0.000 1.181 61 A CA 1.793 53.861 52.037 0.053 0.000 0.620 61 A CB -0.828 18.194 19.000 0.037 0.000 0.819 61 A HN 0.271 nan 8.150 nan 0.000 0.442 62 A N -1.280 121.603 122.820 0.104 0.000 1.933 62 A HA -0.080 4.241 4.320 0.001 0.000 0.218 62 A C 2.059 179.747 177.584 0.173 0.000 1.175 62 A CA 1.538 53.648 52.037 0.122 0.000 0.628 62 A CB -0.712 18.363 19.000 0.125 0.000 0.814 62 A HN 0.633 nan 8.150 nan 0.000 0.444 63 F N 0.697 120.670 119.950 0.039 0.000 2.134 63 F HA -0.155 4.373 4.527 0.001 0.000 0.299 63 F C 2.324 178.110 175.800 -0.023 0.000 1.097 63 F CA 2.124 60.145 58.000 0.035 0.000 1.264 63 F CB -0.057 38.865 39.000 -0.130 0.000 1.001 63 F HN 0.338 nan 8.300 nan 0.000 0.479 64 E N -0.169 120.154 120.200 0.205 0.000 2.072 64 E HA -0.245 4.105 4.350 0.001 0.000 0.191 64 E C 2.292 178.906 176.600 0.024 0.000 0.985 64 E CA 1.040 57.488 56.400 0.081 0.000 0.801 64 E CB -0.288 29.444 29.700 0.053 0.000 0.750 64 E HN 0.378 nan 8.360 nan 0.000 0.452 65 R N 0.971 121.498 120.500 0.044 0.000 2.073 65 R HA -0.133 4.208 4.340 0.001 0.000 0.234 65 R C 2.299 178.622 176.300 0.039 0.000 1.134 65 R CA 1.076 57.195 56.100 0.031 0.000 0.952 65 R CB -0.145 30.177 30.300 0.037 0.000 0.850 65 R HN 0.140 nan 8.270 nan 0.000 0.433 66 L N 0.269 121.539 121.223 0.079 0.000 2.109 66 L HA -0.108 4.233 4.340 0.001 0.000 0.207 66 L C 2.682 179.656 176.870 0.173 0.000 1.086 66 L CA 1.674 56.611 54.840 0.162 0.000 0.760 66 L CB -0.563 41.645 42.059 0.249 0.000 0.910 66 L HN 0.441 nan 8.230 nan 0.000 0.437 67 T N -2.481 112.016 114.554 -0.096 0.000 2.746 67 T HA -0.289 4.062 4.350 0.001 0.000 0.267 67 T C 1.782 176.426 174.700 -0.094 0.000 1.039 67 T CA 1.438 63.358 62.100 -0.300 0.000 1.142 67 T CB -0.350 68.167 68.868 -0.584 0.000 0.866 67 T HN 0.096 nan 8.240 nan 0.000 0.444 68 M N 2.520 122.085 119.600 -0.057 0.000 2.086 68 M HA 0.211 4.692 4.480 0.001 0.000 0.261 68 M C 2.484 178.789 176.300 0.008 0.000 1.067 68 M CA 1.617 56.902 55.300 -0.024 0.000 1.116 68 M CB -1.027 31.560 32.600 -0.021 0.000 1.348 68 M HN 0.362 nan 8.290 nan 0.000 0.407 69 A N -0.622 122.215 122.820 0.028 0.000 1.930 69 A HA -0.104 4.216 4.320 0.001 0.000 0.217 69 A C 2.062 179.696 177.584 0.083 0.000 1.175 69 A CA 1.697 53.759 52.037 0.042 0.000 0.627 69 A CB -0.614 18.408 19.000 0.037 0.000 0.815 69 A HN 0.591 nan 8.150 nan 0.000 0.443 70 E N -0.590 119.688 120.200 0.130 0.000 2.190 70 E HA 0.099 4.449 4.350 0.001 0.000 0.191 70 E C 1.623 178.317 176.600 0.155 0.000 0.978 70 E CA 0.694 57.215 56.400 0.201 0.000 0.839 70 E CB 0.036 29.921 29.700 0.309 0.000 0.787 70 E HN 0.655 nan 8.360 nan 0.000 0.473 71 L N -1.220 120.051 121.223 0.079 0.000 2.749 71 L HA 0.307 4.648 4.340 0.001 0.000 0.242 71 L C 1.312 178.180 176.870 -0.003 0.000 1.103 71 L CA 0.386 55.238 54.840 0.020 0.000 0.906 71 L CB 0.480 42.556 42.059 0.028 0.000 1.228 71 L HN 0.156 nan 8.230 nan 0.000 0.517 72 G N 1.740 110.543 108.800 0.005 0.000 2.155 72 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 72 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 72 G C -0.337 174.556 174.900 -0.011 0.000 0.983 72 G CA 0.537 45.635 45.100 -0.002 0.000 0.676 72 G HN 0.195 nan 8.290 nan 0.000 0.528 73 L N -0.029 121.181 121.223 -0.022 0.000 2.439 73 L HA 0.730 5.071 4.340 0.001 0.000 0.270 73 L C 0.127 176.956 176.870 -0.068 0.000 0.972 73 L CA -1.270 53.550 54.840 -0.034 0.000 0.836 73 L CB 1.559 43.606 42.059 -0.019 0.000 1.255 73 L HN 0.226 nan 8.230 nan 0.000 0.404 74 R N 5.094 125.558 120.500 -0.061 0.000 2.267 74 R HA 0.661 5.001 4.340 0.001 0.000 0.319 74 R C -1.511 174.737 176.300 -0.087 0.000 1.067 74 R CA -0.229 55.828 56.100 -0.071 0.000 0.936 74 R CB 0.372 30.646 30.300 -0.042 0.000 1.006 74 R HN 0.775 nan 8.270 nan 0.000 0.452 75 L N 6.644 127.800 121.223 -0.113 0.000 2.370 75 L HA 0.617 4.957 4.340 0.001 0.000 0.266 75 L C -2.142 174.733 176.870 0.010 0.000 1.002 75 L CA -2.481 52.294 54.840 -0.108 0.000 0.818 75 L CB 2.469 44.369 42.059 -0.264 0.000 1.325 75 L HN 0.606 nan 8.230 nan 0.000 0.418 76 P HA 0.182 nan 4.420 nan 0.000 0.279 76 P C 0.743 177.684 177.300 -0.598 0.000 1.252 76 P CA -0.400 62.587 63.100 -0.189 0.000 0.811 76 P CB 1.691 33.289 31.700 -0.170 0.000 1.035 77 I N 1.499 121.536 120.570 -0.888 0.000 2.454 77 I HA -0.227 3.944 4.170 0.001 0.000 0.254 77 I C 1.803 177.405 176.117 -0.858 0.000 1.156 77 I CA 1.937 62.284 61.300 -1.589 0.000 1.433 77 I CB -0.264 37.160 38.000 -0.958 0.000 1.082 77 I HN 0.403 nan 8.210 nan 0.000 0.432 78 T N -1.235 113.044 114.554 -0.457 0.000 2.977 78 T HA -0.042 4.308 4.350 0.001 0.000 0.271 78 T C 1.760 176.351 174.700 -0.180 0.000 1.105 78 T CA 0.851 62.810 62.100 -0.235 0.000 1.116 78 T CB -0.498 68.281 68.868 -0.149 0.000 0.878 78 T HN 0.401 nan 8.240 nan 0.000 0.509 79 A N 1.376 124.038 122.820 -0.263 0.000 2.119 79 A HA 0.506 4.826 4.320 0.001 0.000 0.216 79 A C 1.505 179.086 177.584 -0.006 0.000 1.152 79 A CA 0.420 52.371 52.037 -0.143 0.000 0.708 79 A CB -0.760 18.114 19.000 -0.211 0.000 0.805 79 A HN 0.650 nan 8.150 nan 0.000 0.460 80 G N -0.683 108.096 108.800 -0.035 0.000 2.377 80 G HA2 0.457 4.417 3.960 0.001 0.000 0.299 80 G HA3 0.457 4.417 3.960 0.001 0.000 0.299 80 G C -0.383 174.798 174.900 0.468 0.000 1.150 80 G CA -0.405 44.930 45.100 0.392 0.000 0.847 80 G HN 0.330 nan 8.290 nan 0.000 0.501 81 Q N 1.948 122.055 119.800 0.511 0.000 2.322 81 Q HA 0.245 4.586 4.340 0.001 0.000 0.256 81 Q C -0.735 175.551 176.000 0.477 0.000 0.960 81 Q CA -0.806 55.255 55.803 0.430 0.000 0.934 81 Q CB 0.686 29.622 28.738 0.330 0.000 1.200 81 Q HN 0.414 nan 8.270 nan 0.000 0.435 82 F N 4.158 124.255 119.950 0.245 0.000 2.607 82 F HA -0.085 4.442 4.527 0.001 0.000 0.374 82 F C -0.814 175.045 175.800 0.098 0.000 1.104 82 F CA 0.863 58.804 58.000 -0.097 0.000 1.296 82 F CB 0.320 39.284 39.000 -0.060 0.000 1.085 82 F HN 0.664 nan 8.300 nan 0.000 0.584 83 Y N 4.285 124.012 120.300 -0.955 0.000 2.719 83 Y HA 0.409 4.960 4.550 0.001 0.000 0.251 83 Y C 0.542 176.145 175.900 -0.495 0.000 1.159 83 Y CA 0.144 57.928 58.100 -0.527 0.000 1.166 83 Y CB 0.157 38.456 38.460 -0.269 0.000 1.219 83 Y HN 0.998 nan 8.280 nan 0.000 0.551 84 G N 0.330 108.328 108.800 -1.337 0.000 2.612 84 G HA2 -0.106 3.854 3.960 0.001 0.000 0.686 84 G HA3 -0.106 3.854 3.960 0.001 0.000 0.686 84 G C -1.672 172.981 174.900 -0.412 0.000 1.274 84 G CA -0.814 43.800 45.100 -0.810 0.000 0.849 84 G HN 0.051 nan 8.290 nan 0.000 0.595 85 V N 0.630 120.379 119.914 -0.275 0.000 2.427 85 V HA 0.812 4.932 4.120 0.001 0.000 0.286 85 V C -0.214 175.699 176.094 -0.302 0.000 1.034 85 V CA -0.137 62.140 62.300 -0.038 0.000 0.893 85 V CB 1.267 33.141 31.823 0.085 0.000 0.982 85 V HN 0.733 nan 8.190 nan 0.000 0.452 86 W N 2.142 123.480 121.300 0.063 0.000 2.975 86 W HA 0.746 5.407 4.660 0.001 0.000 0.342 86 W C -0.522 176.044 176.519 0.079 0.000 1.168 86 W CA -0.745 56.656 57.345 0.093 0.000 1.141 86 W CB 1.441 31.000 29.460 0.164 0.000 1.445 86 W HN 0.345 nan 8.180 nan 0.000 0.560 87 Q N 1.317 121.366 119.800 0.415 0.000 2.292 87 Q HA 0.383 4.723 4.340 0.001 0.000 0.270 87 Q C -1.280 174.846 176.000 0.210 0.000 1.024 87 Q CA -0.663 55.254 55.803 0.189 0.000 0.768 87 Q CB 2.405 31.265 28.738 0.205 0.000 1.250 87 Q HN 0.516 nan 8.270 nan 0.000 0.447 88 H N 2.345 121.233 119.070 -0.303 0.000 2.589 88 H HA 0.419 4.975 4.556 0.000 0.000 0.335 88 H C -1.188 173.819 175.328 -0.534 0.000 1.019 88 H CA -0.722 55.134 56.048 -0.320 0.000 1.213 88 H CB 1.222 30.897 29.762 -0.144 0.000 1.472 88 H HN 0.466 nan 8.280 nan 0.000 0.508 89 F N 2.947 122.797 119.950 -0.167 0.000 2.477 89 F HA 0.327 4.854 4.527 0.000 0.000 0.335 89 F C -0.709 174.892 175.800 -0.332 0.000 1.130 89 F CA -0.731 57.211 58.000 -0.097 0.000 0.948 89 F CB 1.075 40.058 39.000 -0.028 0.000 1.154 89 F HN 0.441 nan 8.300 nan 0.000 0.439 90 Y N 1.423 121.900 120.300 0.296 0.000 2.446 90 Y HA 0.293 4.844 4.550 0.001 0.000 0.345 90 Y C 0.599 176.588 175.900 0.148 0.000 0.984 90 Y CA -0.920 57.293 58.100 0.188 0.000 1.058 90 Y CB 1.452 39.998 38.460 0.143 0.000 1.220 90 Y HN 0.480 nan 8.280 nan 0.000 0.455 91 D N 0.381 120.935 120.400 0.257 0.000 2.347 91 D HA -0.047 4.593 4.640 0.001 0.000 0.213 91 D C 0.076 176.427 176.300 0.086 0.000 0.985 91 D CA 1.014 55.103 54.000 0.148 0.000 0.879 91 D CB 0.088 40.954 40.800 0.109 0.000 0.919 91 D HN 0.665 nan 8.370 nan 0.000 0.526 92 D N -0.328 120.121 120.400 0.081 0.000 2.689 92 D HA 0.236 4.876 4.640 0.001 0.000 0.255 92 D C 0.012 176.243 176.300 -0.116 0.000 1.113 92 D CA -0.698 53.264 54.000 -0.064 0.000 1.115 92 D CB 0.972 41.733 40.800 -0.065 0.000 1.334 92 D HN 0.038 nan 8.370 nan 0.000 0.621 93 N N -1.899 116.631 118.700 -0.284 0.000 2.934 93 N HA 0.096 4.837 4.740 0.001 0.000 0.253 93 N C 0.826 176.167 175.510 -0.282 0.000 1.466 93 N CA -0.770 52.107 53.050 -0.288 0.000 0.858 93 N CB 1.035 39.174 38.487 -0.581 0.000 1.459 93 N HN 0.416 nan 8.380 nan 0.000 0.532 94 F N 0.415 120.261 119.950 -0.174 0.000 2.147 94 F HA -0.179 4.348 4.527 0.001 0.000 0.301 94 F C 2.049 177.801 175.800 -0.079 0.000 1.084 94 F CA 1.800 59.757 58.000 -0.072 0.000 1.268 94 F CB -0.702 38.336 39.000 0.063 0.000 1.009 94 F HN 0.508 nan 8.300 nan 0.000 0.486 95 S N -0.901 114.108 115.700 -1.153 0.000 2.548 95 S HA 0.585 5.055 4.470 0.001 0.000 0.215 95 S C 0.956 175.271 174.600 -0.475 0.000 0.976 95 S CA 0.105 57.811 58.200 -0.824 0.000 0.908 95 S CB -0.101 62.472 63.200 -1.045 0.000 0.781 95 S HN 1.047 nan 8.310 nan 0.000 0.519 96 G N 0.906 109.426 108.800 -0.467 0.000 2.347 96 G HA2 0.177 4.138 3.960 0.001 0.000 0.224 96 G HA3 0.177 4.138 3.960 0.001 0.000 0.224 96 G C 0.055 174.748 174.900 -0.345 0.000 1.318 96 G CA 0.135 45.042 45.100 -0.322 0.000 1.016 96 G HN 0.700 nan 8.290 nan 0.000 0.469 97 T N -2.086 112.312 114.554 -0.259 0.000 3.132 97 T HA 0.339 4.689 4.350 0.001 0.000 0.274 97 T C 0.450 175.042 174.700 -0.179 0.000 1.011 97 T CA 0.994 62.977 62.100 -0.194 0.000 0.899 97 T CB 0.521 69.329 68.868 -0.100 0.000 1.089 97 T HN 0.279 nan 8.240 nan 0.000 0.543 98 D N 1.272 121.521 120.400 -0.252 0.000 2.323 98 D HA 0.202 4.842 4.640 0.001 0.000 0.209 98 D C 0.268 176.624 176.300 0.093 0.000 0.973 98 D CA 0.584 54.547 54.000 -0.061 0.000 0.874 98 D CB 0.268 41.089 40.800 0.036 0.000 0.930 98 D HN 0.657 nan 8.370 nan 0.000 0.521 99 F N -1.246 118.674 119.950 -0.051 0.000 2.713 99 F HA 0.362 4.889 4.527 0.001 0.000 0.311 99 F C -0.162 175.635 175.800 -0.005 0.000 1.141 99 F CA -1.452 56.531 58.000 -0.028 0.000 0.939 99 F CB 0.668 39.643 39.000 -0.041 0.000 1.325 99 F HN -0.325 nan 8.300 nan 0.000 0.453 100 T N -1.387 113.315 114.554 0.247 0.000 2.847 100 T HA 0.702 5.052 4.350 0.001 0.000 0.279 100 T C -0.414 174.437 174.700 0.251 0.000 0.984 100 T CA -0.428 61.790 62.100 0.196 0.000 0.988 100 T CB 1.484 70.471 68.868 0.199 0.000 1.040 100 T HN 0.769 nan 8.240 nan 0.000 0.528 101 T N 1.396 116.098 114.554 0.246 0.000 2.841 101 T HA 0.412 4.762 4.350 0.001 0.000 0.283 101 T C -1.028 173.844 174.700 0.286 0.000 1.000 101 T CA -0.631 61.589 62.100 0.201 0.000 0.977 101 T CB 0.807 69.771 68.868 0.160 0.000 0.979 101 T HN 0.867 nan 8.240 nan 0.000 0.446 102 H N 2.395 121.473 119.070 0.013 0.000 2.658 102 H HA 0.456 5.012 4.556 0.000 0.000 0.337 102 H C -1.695 173.546 175.328 -0.145 0.000 1.009 102 H CA -0.766 55.265 56.048 -0.028 0.000 1.231 102 H CB 0.865 30.687 29.762 0.100 0.000 1.508 102 H HN 0.568 nan 8.280 nan 0.000 0.517 103 Y N 3.305 123.447 120.300 -0.262 0.000 2.393 103 Y HA 0.314 4.864 4.550 0.000 0.000 0.341 103 Y C -0.228 175.452 175.900 -0.367 0.000 0.988 103 Y CA -0.873 57.057 58.100 -0.284 0.000 1.078 103 Y CB 2.128 40.512 38.460 -0.126 0.000 1.203 103 Y HN 0.313 nan 8.280 nan 0.000 0.453 104 V N 4.649 124.485 119.914 -0.129 0.000 2.370 104 V HA 0.457 4.577 4.120 0.001 0.000 0.279 104 V C -0.512 175.606 176.094 0.041 0.000 1.029 104 V CA -0.758 61.522 62.300 -0.035 0.000 0.870 104 V CB 1.131 32.940 31.823 -0.024 0.000 0.984 104 V HN 0.540 nan 8.190 nan 0.000 0.451 105 V N 6.306 126.255 119.914 0.059 0.000 2.495 105 V HA 0.476 4.596 4.120 0.001 0.000 0.298 105 V C -0.187 176.039 176.094 0.219 0.000 1.031 105 V CA -0.652 61.686 62.300 0.063 0.000 0.871 105 V CB 1.963 33.691 31.823 -0.158 0.000 0.988 105 V HN 0.604 nan 8.190 nan 0.000 0.432 106 L N 4.281 125.641 121.223 0.228 0.000 2.264 106 L HA 0.593 4.934 4.340 0.001 0.000 0.289 106 L C 0.888 177.856 176.870 0.163 0.000 1.044 106 L CA -0.161 54.848 54.840 0.281 0.000 0.807 106 L CB 1.300 43.618 42.059 0.432 0.000 1.192 106 L HN 0.811 nan 8.230 nan 0.000 0.425 107 G N 2.748 111.571 108.800 0.038 0.000 2.395 107 G HA2 0.559 4.519 3.960 0.001 0.000 0.283 107 G HA3 0.559 4.519 3.960 0.001 0.000 0.283 107 G C -1.147 173.587 174.900 -0.277 0.000 1.178 107 G CA -0.160 44.867 45.100 -0.122 0.000 0.837 107 G HN 0.363 nan 8.290 nan 0.000 0.518 108 F N 0.020 120.053 119.950 0.137 0.000 2.561 108 F HA 0.504 5.031 4.527 0.000 0.000 0.313 108 F C 0.313 176.160 175.800 0.077 0.000 1.126 108 F CA -0.905 57.285 58.000 0.316 0.000 0.918 108 F CB 2.663 42.112 39.000 0.749 0.000 1.199 108 F HN 0.440 nan 8.300 nan 0.000 0.444 109 R N 4.007 124.558 120.500 0.086 0.000 2.514 109 R HA 0.819 5.159 4.340 0.001 0.000 0.301 109 R C -1.791 174.605 176.300 0.161 0.000 0.962 109 R CA -0.428 55.537 56.100 -0.225 0.000 0.882 109 R CB 1.242 31.113 30.300 -0.716 0.000 1.143 109 R HN 0.620 nan 8.270 nan 0.000 0.452 110 F N -0.159 119.855 119.950 0.106 0.000 2.719 110 F HA 0.475 5.002 4.527 0.000 0.000 0.309 110 F C -1.439 174.428 175.800 0.111 0.000 1.138 110 F CA -1.304 56.767 58.000 0.118 0.000 0.943 110 F CB 1.088 40.167 39.000 0.132 0.000 1.304 110 F HN 0.399 nan 8.300 nan 0.000 0.445 111 R N 1.987 122.659 120.500 0.288 0.000 2.460 111 R HA 0.843 5.184 4.340 0.001 0.000 0.303 111 R C -1.289 175.139 176.300 0.214 0.000 0.968 111 R CA -0.728 55.474 56.100 0.169 0.000 0.889 111 R CB 1.851 32.203 30.300 0.087 0.000 1.123 111 R HN 0.940 nan 8.270 nan 0.000 0.455 112 V N -0.170 119.839 119.914 0.158 0.000 3.155 112 V HA 0.626 4.746 4.120 0.001 0.000 0.313 112 V C -0.605 175.483 176.094 -0.009 0.000 1.162 112 V CA -0.905 61.468 62.300 0.120 0.000 1.048 112 V CB 2.128 34.074 31.823 0.204 0.000 1.092 112 V HN 0.710 nan 8.190 nan 0.000 0.447 113 S N 0.848 116.531 115.700 -0.028 0.000 2.457 113 S HA 0.339 4.809 4.470 0.001 0.000 0.289 113 S C 0.828 175.364 174.600 -0.107 0.000 1.163 113 S CA -0.390 57.751 58.200 -0.098 0.000 1.078 113 S CB 1.143 64.302 63.200 -0.067 0.000 0.987 113 S HN 0.881 nan 8.310 nan 0.000 0.482 114 E N 2.019 122.079 120.200 -0.234 0.000 2.147 114 E HA -0.205 4.145 4.350 0.001 0.000 0.199 114 E C 1.103 177.666 176.600 -0.061 0.000 1.005 114 E CA 0.981 57.269 56.400 -0.188 0.000 0.810 114 E CB 0.081 29.561 29.700 -0.366 0.000 0.736 114 E HN 0.541 nan 8.360 nan 0.000 0.460 115 E N 0.350 120.505 120.200 -0.076 0.000 2.478 115 E HA -0.109 4.241 4.350 0.001 0.000 0.198 115 E C 0.865 177.452 176.600 -0.021 0.000 1.046 115 E CA 0.611 56.986 56.400 -0.042 0.000 0.870 115 E CB 0.126 29.796 29.700 -0.049 0.000 0.818 115 E HN 0.398 nan 8.360 nan 0.000 0.527 116 E N -0.231 119.960 120.200 -0.015 0.000 2.498 116 E HA 0.165 4.516 4.350 0.001 0.000 0.203 116 E C 0.269 176.875 176.600 0.010 0.000 1.013 116 E CA -0.148 56.249 56.400 -0.004 0.000 0.927 116 E CB 0.682 30.378 29.700 -0.006 0.000 1.012 116 E HN 0.078 nan 8.360 nan 0.000 0.482 117 L N 1.007 122.244 121.223 0.024 0.000 2.399 117 L HA 0.391 4.731 4.340 0.001 0.000 0.265 117 L C -0.333 176.541 176.870 0.007 0.000 1.089 117 L CA -0.886 53.971 54.840 0.028 0.000 0.802 117 L CB 0.962 43.059 42.059 0.064 0.000 1.180 117 L HN 0.044 nan 8.230 nan 0.000 0.454 118 L N 2.888 124.107 121.223 -0.007 0.000 2.470 118 L HA 0.390 4.731 4.340 0.001 0.000 0.253 118 L C -0.654 176.200 176.870 -0.027 0.000 1.163 118 L CA 0.036 54.871 54.840 -0.008 0.000 0.932 118 L CB 0.726 42.785 42.059 -0.000 0.000 1.213 118 L HN 0.380 nan 8.230 nan 0.000 0.485 119 L N 6.027 127.203 121.223 -0.079 0.000 2.477 119 L HA 0.313 4.653 4.340 0.001 0.000 0.272 119 L C -1.611 175.254 176.870 -0.009 0.000 1.157 119 L CA -1.232 53.486 54.840 -0.203 0.000 0.889 119 L CB 0.189 41.889 42.059 -0.598 0.000 1.158 119 L HN 0.438 nan 8.230 nan 0.000 0.473 120 P HA 0.154 nan 4.420 nan 0.000 0.278 120 P C -0.714 176.744 177.300 0.263 0.000 1.258 120 P CA -0.486 62.705 63.100 0.152 0.000 0.811 120 P CB 1.121 32.893 31.700 0.121 0.000 1.063 121 D N -1.094 119.403 120.400 0.162 0.000 2.395 121 D HA 0.008 4.648 4.640 0.001 0.000 0.213 121 D C 0.936 177.269 176.300 0.054 0.000 1.110 121 D CA 0.185 54.264 54.000 0.132 0.000 0.835 121 D CB -0.118 40.737 40.800 0.092 0.000 0.965 121 D HN 0.122 nan 8.370 nan 0.000 0.505 122 E N 0.697 120.922 120.200 0.043 0.000 2.047 122 E HA -0.089 4.262 4.350 0.001 0.000 0.191 122 E C 1.684 178.238 176.600 -0.076 0.000 0.987 122 E CA 1.425 57.819 56.400 -0.011 0.000 0.799 122 E CB -0.012 29.683 29.700 -0.008 0.000 0.752 122 E HN 0.402 nan 8.360 nan 0.000 0.449 123 Q N -1.277 118.439 119.800 -0.140 0.000 2.317 123 Q HA 0.161 4.501 4.340 0.001 0.000 0.220 123 Q C -0.356 175.224 176.000 -0.701 0.000 0.873 123 Q CA 0.201 55.767 55.803 -0.395 0.000 0.936 123 Q CB 0.732 29.183 28.738 -0.478 0.000 1.105 123 Q HN 0.327 nan 8.270 nan 0.000 0.520 124 H N -0.348 118.639 119.070 -0.138 0.000 2.865 124 H HA 0.081 4.638 4.556 0.001 0.000 0.362 124 H C -0.677 174.463 175.328 -0.314 0.000 1.114 124 H CA -0.797 55.042 56.048 -0.348 0.000 1.208 124 H CB 1.306 30.641 29.762 -0.712 0.000 1.727 124 H HN 0.058 nan 8.280 nan 0.000 0.534 125 D N -0.108 120.161 120.400 -0.218 0.000 2.369 125 D HA 0.106 4.747 4.640 0.001 0.000 0.211 125 D C -0.186 176.025 176.300 -0.149 0.000 1.077 125 D CA 0.219 54.132 54.000 -0.146 0.000 0.842 125 D CB 0.731 41.460 40.800 -0.119 0.000 0.947 125 D HN 0.400 nan 8.370 nan 0.000 0.509 126 D N -1.360 118.859 120.400 -0.302 0.000 2.683 126 D HA 0.319 4.960 4.640 0.001 0.000 0.246 126 D C -1.945 174.183 176.300 -0.287 0.000 1.238 126 D CA -0.565 53.361 54.000 -0.124 0.000 0.759 126 D CB 0.998 41.819 40.800 0.035 0.000 1.349 126 D HN -0.096 nan 8.370 nan 0.000 0.426 127 Y N 0.348 120.780 120.300 0.220 0.000 2.492 127 Y HA 0.652 5.202 4.550 0.001 0.000 0.346 127 Y C 0.237 176.251 175.900 0.189 0.000 0.997 127 Y CA -0.802 57.412 58.100 0.191 0.000 1.025 127 Y CB 2.259 40.721 38.460 0.004 0.000 1.263 127 Y HN 0.043 nan 8.280 nan 0.000 0.454 128 R N 1.039 121.662 120.500 0.205 0.000 2.771 128 R HA 0.438 4.778 4.340 0.001 0.000 0.274 128 R C -2.086 174.101 176.300 -0.187 0.000 0.987 128 R CA -0.977 55.118 56.100 -0.008 0.000 0.908 128 R CB 2.176 32.323 30.300 -0.255 0.000 1.213 128 R HN 0.657 nan 8.270 nan 0.000 0.468 129 W N 3.178 124.478 121.300 -0.000 0.000 2.318 129 W HA 0.480 5.140 4.660 0.001 0.000 0.315 129 W C -0.674 175.808 176.519 -0.061 0.000 1.033 129 W CA -0.346 56.989 57.345 -0.018 0.000 1.275 129 W CB 0.893 30.334 29.460 -0.031 0.000 1.250 129 W HN 0.117 nan 8.180 nan 0.000 0.421 130 L N 3.098 124.379 121.223 0.097 0.000 2.342 130 L HA 0.608 4.948 4.340 0.001 0.000 0.271 130 L C 0.904 177.805 176.870 0.053 0.000 1.008 130 L CA -1.142 53.701 54.840 0.005 0.000 0.818 130 L CB 1.822 43.811 42.059 -0.116 0.000 1.296 130 L HN 0.359 nan 8.230 nan 0.000 0.427 131 T N -2.337 112.231 114.554 0.023 0.000 2.860 131 T HA 0.013 4.363 4.350 0.001 0.000 0.299 131 T C 1.213 175.927 174.700 0.022 0.000 1.045 131 T CA -0.015 62.124 62.100 0.064 0.000 1.071 131 T CB 1.463 70.350 68.868 0.032 0.000 0.985 131 T HN 0.637 nan 8.240 nan 0.000 0.537 132 S N 0.646 116.405 115.700 0.099 0.000 2.374 132 S HA -0.179 4.291 4.470 0.001 0.000 0.227 132 S C 1.562 176.112 174.600 -0.084 0.000 1.037 132 S CA 1.813 59.963 58.200 -0.082 0.000 1.024 132 S CB -0.910 62.365 63.200 0.125 0.000 0.861 132 S HN 0.782 nan 8.310 nan 0.000 0.456 133 D N 1.131 121.524 120.400 -0.011 0.000 2.117 133 D HA 0.001 4.642 4.640 0.001 0.000 0.197 133 D C 2.246 178.515 176.300 -0.051 0.000 0.987 133 D CA 1.342 55.331 54.000 -0.018 0.000 0.829 133 D CB -0.672 40.130 40.800 0.003 0.000 0.961 133 D HN 0.503 nan 8.370 nan 0.000 0.460 134 A N 0.921 123.703 122.820 -0.063 0.000 1.898 134 A HA -0.128 4.192 4.320 0.001 0.000 0.216 134 A C 2.263 179.772 177.584 -0.124 0.000 1.181 134 A CA 1.565 53.551 52.037 -0.084 0.000 0.620 134 A CB -0.726 18.226 19.000 -0.080 0.000 0.819 134 A HN 0.333 nan 8.150 nan 0.000 0.442 135 L N -1.727 119.390 121.223 -0.175 0.000 2.141 135 L HA 0.044 4.385 4.340 0.001 0.000 0.209 135 L C 2.022 178.794 176.870 -0.164 0.000 1.094 135 L CA 1.468 56.179 54.840 -0.215 0.000 0.763 135 L CB -0.844 41.012 42.059 -0.339 0.000 0.908 135 L HN 0.233 nan 8.230 nan 0.000 0.437 136 L N 0.303 121.442 121.223 -0.141 0.000 2.201 136 L HA -0.056 4.284 4.340 0.001 0.000 0.212 136 L C 2.651 179.488 176.870 -0.055 0.000 1.105 136 L CA 0.988 55.782 54.840 -0.076 0.000 0.775 136 L CB -0.628 41.407 42.059 -0.040 0.000 0.913 136 L HN 0.496 nan 8.230 nan 0.000 0.440 137 A N -1.556 121.228 122.820 -0.060 0.000 2.218 137 A HA 0.106 4.426 4.320 0.001 0.000 0.209 137 A C 0.993 178.548 177.584 -0.049 0.000 1.168 137 A CA 0.064 52.073 52.037 -0.046 0.000 0.804 137 A CB 0.013 18.987 19.000 -0.043 0.000 0.834 137 A HN 0.241 nan 8.150 nan 0.000 0.482 138 S N 1.113 116.775 115.700 -0.064 0.000 2.423 138 S HA 0.264 4.734 4.470 0.001 0.000 0.317 138 S C -0.386 174.203 174.600 -0.017 0.000 1.065 138 S CA -0.451 57.712 58.200 -0.061 0.000 1.111 138 S CB 1.151 64.280 63.200 -0.119 0.000 0.968 138 S HN 0.329 nan 8.310 nan 0.000 0.474 139 D N 2.219 122.623 120.400 0.007 0.000 2.348 139 D HA -0.012 4.628 4.640 0.001 0.000 0.216 139 D C 1.026 177.394 176.300 0.113 0.000 0.970 139 D CA 0.680 54.705 54.000 0.042 0.000 0.889 139 D CB 0.032 40.850 40.800 0.030 0.000 0.912 139 D HN 0.309 nan 8.370 nan 0.000 0.524 140 N N -0.435 118.335 118.700 0.116 0.000 2.467 140 N HA -0.004 4.737 4.740 0.001 0.000 0.184 140 N C -0.375 175.373 175.510 0.398 0.000 1.106 140 N CA 0.123 53.300 53.050 0.212 0.000 0.892 140 N CB 0.463 39.080 38.487 0.217 0.000 0.969 140 N HN 0.014 nan 8.380 nan 0.000 0.454 141 V N 2.117 122.184 119.914 0.254 0.000 2.432 141 V HA 0.010 4.131 4.120 0.001 0.000 0.271 141 V C 0.641 176.851 176.094 0.193 0.000 1.046 141 V CA -0.822 61.623 62.300 0.242 0.000 0.945 141 V CB 0.602 32.455 31.823 0.051 0.000 0.992 141 V HN 0.339 nan 8.190 nan 0.000 0.471 142 H N 3.854 122.995 119.070 0.119 0.000 2.972 142 H HA 0.032 4.588 4.556 0.000 0.000 0.343 142 H C 1.330 176.527 175.328 -0.219 0.000 1.054 142 H CA 0.581 56.553 56.048 -0.127 0.000 1.412 142 H CB 1.438 31.099 29.762 -0.168 0.000 1.385 142 H HN 0.794 nan 8.280 nan 0.000 0.600 143 A N 4.972 127.569 122.820 -0.371 0.000 1.958 143 A HA -0.287 4.034 4.320 0.001 0.000 0.221 143 A C 2.062 179.554 177.584 -0.153 0.000 1.178 143 A CA 1.886 53.803 52.037 -0.201 0.000 0.642 143 A CB -0.219 18.646 19.000 -0.226 0.000 0.816 143 A HN 0.797 nan 8.150 nan 0.000 0.453 144 N N -0.221 118.489 118.700 0.016 0.000 2.396 144 N HA -0.033 4.707 4.740 0.001 0.000 0.180 144 N C 1.745 176.855 175.510 -0.666 0.000 1.028 144 N CA 1.291 54.095 53.050 -0.410 0.000 0.893 144 N CB -0.307 37.860 38.487 -0.534 0.000 0.967 144 N HN 0.443 nan 8.380 nan 0.000 0.440 145 S N 0.457 115.722 115.700 -0.726 0.000 2.388 145 S HA 0.116 4.586 4.470 0.001 0.000 0.223 145 S C 1.817 176.307 174.600 -0.183 0.000 1.034 145 S CA 0.285 58.142 58.200 -0.571 0.000 0.963 145 S CB 0.286 63.065 63.200 -0.702 0.000 0.827 145 S HN 0.293 nan 8.310 nan 0.000 0.481 146 R N 1.294 121.696 120.500 -0.163 0.000 2.120 146 R HA -0.012 4.329 4.340 0.001 0.000 0.234 146 R C 2.388 178.671 176.300 -0.029 0.000 1.123 146 R CA 1.131 57.223 56.100 -0.014 0.000 0.975 146 R CB -0.427 29.838 30.300 -0.060 0.000 0.866 146 R HN 0.371 nan 8.270 nan 0.000 0.446 147 A N 0.429 123.090 122.820 -0.265 0.000 2.024 147 A HA -0.169 4.151 4.320 0.001 0.000 0.220 147 A C 1.605 178.942 177.584 -0.413 0.000 1.164 147 A CA 1.052 52.910 52.037 -0.299 0.000 0.643 147 A CB -0.657 18.117 19.000 -0.377 0.000 0.806 147 A HN 0.403 nan 8.150 nan 0.000 0.451 148 Y N -2.292 117.688 120.300 -0.532 0.000 2.574 148 Y HA -0.091 4.459 4.550 0.000 0.000 0.294 148 Y C 1.346 176.829 175.900 -0.696 0.000 1.142 148 Y CA 0.671 58.319 58.100 -0.754 0.000 1.314 148 Y CB -0.137 37.756 38.460 -0.945 0.000 0.991 148 Y HN 0.393 nan 8.280 nan 0.000 0.555 149 F N -1.934 118.002 119.950 -0.023 0.000 2.746 149 F HA 0.217 4.744 4.527 0.001 0.000 0.313 149 F C 0.540 176.332 175.800 -0.013 0.000 1.095 149 F CA -0.350 57.624 58.000 -0.043 0.000 1.224 149 F CB 0.111 39.039 39.000 -0.120 0.000 1.060 149 F HN -0.202 nan 8.300 nan 0.000 0.584 150 L N -1.058 120.240 121.223 0.126 0.000 2.874 150 L HA 0.833 5.173 4.340 0.001 0.000 0.229 150 L C 0.887 177.814 176.870 0.094 0.000 1.200 150 L CA -0.047 54.844 54.840 0.085 0.000 0.976 150 L CB 0.230 42.328 42.059 0.065 0.000 1.887 150 L HN -0.051 nan 8.230 nan 0.000 0.543 151 A N -0.302 122.592 122.820 0.124 0.000 2.064 151 A HA 0.357 4.677 4.320 0.001 0.000 0.124 151 A C -1.287 176.325 177.584 0.047 0.000 1.521 151 A CA 0.371 52.447 52.037 0.065 0.000 2.622 151 A CB 0.373 19.405 19.000 0.053 0.000 2.716 151 A HN 0.735 nan 8.150 nan 0.000 1.217 152 E N -0.377 119.854 120.200 0.051 0.000 3.140 152 E HA 0.316 4.666 4.350 0.001 0.000 0.381 152 E C -1.600 174.979 176.600 -0.035 0.000 0.989 152 E CA -0.327 56.045 56.400 -0.046 0.000 0.728 152 E CB 0.130 29.757 29.700 -0.122 0.000 1.403 152 E HN 0.278 nan 8.360 nan 0.000 0.435 153 K N 2.288 122.704 120.400 0.026 0.000 2.969 153 K HA 0.238 4.558 4.320 0.001 0.000 0.222 153 K C -0.267 176.165 176.600 -0.279 0.000 1.172 153 K CA -0.279 56.001 56.287 -0.012 0.000 1.192 153 K CB 0.518 33.101 32.500 0.137 0.000 1.111 153 K HN 0.304 nan 8.250 nan 0.000 0.457 154 R N 0.308 120.471 120.500 -0.562 0.000 2.589 154 R HA 0.295 4.635 4.340 0.001 0.000 0.293 154 R C -0.968 174.995 176.300 -0.561 0.000 0.963 154 R CA -0.335 55.123 56.100 -1.070 0.000 0.905 154 R CB 1.490 31.042 30.300 -1.245 0.000 1.144 154 R HN -0.057 nan 8.270 nan 0.000 0.459 155 T N 2.499 116.742 114.554 -0.518 0.000 2.771 155 T HA 0.557 4.908 4.350 0.001 0.000 0.281 155 T C -0.061 174.530 174.700 -0.181 0.000 0.982 155 T CA 0.477 62.430 62.100 -0.244 0.000 0.978 155 T CB 1.452 70.239 68.868 -0.134 0.000 0.930 155 T HN 0.948 nan 8.240 nan 0.000 0.447 156 G N 1.867 110.613 108.800 -0.090 0.000 2.632 156 G HA2 -0.100 3.861 3.960 0.001 0.000 0.224 156 G HA3 -0.100 3.861 3.960 0.001 0.000 0.224 156 G C -0.719 174.167 174.900 -0.022 0.000 1.341 156 G CA -0.361 44.748 45.100 0.015 0.000 0.880 156 G HN 0.870 nan 8.290 nan 0.000 0.566 157 V N 2.207 122.189 119.914 0.113 0.000 2.547 157 V HA 0.685 4.806 4.120 0.001 0.000 0.299 157 V C -1.865 174.245 176.094 0.028 0.000 1.040 157 V CA -1.581 60.756 62.300 0.062 0.000 0.913 157 V CB 1.959 33.849 31.823 0.112 0.000 0.992 157 V HN 0.711 nan 8.190 nan 0.000 0.449 158 P HA 0.238 nan 4.420 nan 0.000 0.271 158 P C 0.171 177.535 177.300 0.106 0.000 1.220 158 P CA 0.202 63.253 63.100 -0.083 0.000 0.768 158 P CB 0.512 32.097 31.700 -0.192 0.000 0.848 159 G N 3.542 112.477 108.800 0.226 0.000 2.732 159 G HA2 0.412 4.372 3.960 0.001 0.000 0.244 159 G HA3 0.412 4.372 3.960 0.001 0.000 0.244 159 G C -0.518 174.484 174.900 0.170 0.000 1.226 159 G CA -0.135 45.108 45.100 0.239 0.000 0.860 159 G HN 0.609 nan 8.290 nan 0.000 0.583 160 L N 0.000 121.308 121.223 0.141 0.000 2.949 160 L HA 0.000 4.340 4.340 0.001 0.000 0.249 160 L CA 0.000 54.905 54.840 0.108 0.000 0.813 160 L CB 0.000 42.126 42.059 0.111 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502