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 2r92_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNLXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.016 0.000 1.055 2 S CA 0.000 58.208 58.200 0.012 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 N N 1.353 120.071 118.700 0.030 0.000 2.592 3 N HA 0.657 5.397 4.740 -0.000 0.000 0.292 3 N C -0.307 175.232 175.510 0.047 0.000 1.260 3 N CA -0.247 52.826 53.050 0.037 0.000 0.910 3 N CB 1.332 39.847 38.487 0.047 0.000 1.257 3 N HN 0.244 nan 8.380 nan 0.000 0.569 4 T N 0.406 114.995 114.554 0.057 0.000 2.897 4 T HA 0.514 4.864 4.350 -0.000 0.000 0.278 4 T C 1.095 175.858 174.700 0.105 0.000 0.981 4 T CA -0.362 61.783 62.100 0.075 0.000 0.973 4 T CB 0.751 69.664 68.868 0.075 0.000 1.092 4 T HN 0.280 nan 8.240 nan 0.000 0.543 5 L N -0.416 120.894 121.223 0.145 0.000 3.515 5 L HA 0.510 4.850 4.340 -0.000 0.000 0.322 5 L C -0.875 176.186 176.870 0.318 0.000 1.225 5 L CA -0.017 54.938 54.840 0.191 0.000 1.104 5 L CB 0.633 42.798 42.059 0.176 0.000 1.506 5 L HN 0.481 nan 8.230 nan 0.000 0.624 6 F N -0.120 119.877 119.950 0.079 0.000 2.704 6 F HA 0.476 5.003 4.527 0.000 0.000 0.312 6 F C -2.005 173.855 175.800 0.099 0.000 1.108 6 F CA -0.842 57.218 58.000 0.100 0.000 1.005 6 F CB 1.588 40.638 39.000 0.083 0.000 1.277 6 F HN -0.249 nan 8.300 nan 0.000 0.445 7 D N 3.384 123.430 120.400 -0.589 0.000 2.947 7 D HA 0.501 5.141 4.640 -0.000 0.000 0.224 7 D C -1.792 174.220 176.300 -0.481 0.000 1.230 7 D CA 0.139 53.944 54.000 -0.326 0.000 0.871 7 D CB 2.622 43.319 40.800 -0.171 0.000 1.671 7 D HN 0.713 nan 8.370 nan 0.000 0.507 8 D N 0.748 121.054 120.400 -0.156 0.000 2.890 8 D HA 0.385 5.025 4.640 -0.000 0.000 0.306 8 D C -1.540 174.801 176.300 0.068 0.000 1.280 8 D CA -0.406 53.519 54.000 -0.126 0.000 0.742 8 D CB 0.890 41.552 40.800 -0.230 0.000 1.266 8 D HN 0.259 nan 8.370 nan 0.000 0.433 9 I N 1.262 121.791 120.570 -0.068 0.000 2.686 9 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 9 I C -0.979 175.112 176.117 -0.043 0.000 1.114 9 I CA -0.639 60.718 61.300 0.094 0.000 1.038 9 I CB 1.504 39.524 38.000 0.033 0.000 1.238 9 I HN 0.240 nan 8.210 nan 0.000 0.420 10 F N 2.120 122.105 119.950 0.060 0.000 2.679 10 F HA 0.600 5.127 4.527 0.000 0.000 0.341 10 F C -0.195 175.635 175.800 0.050 0.000 1.095 10 F CA -0.817 57.216 58.000 0.056 0.000 1.004 10 F CB 1.389 40.425 39.000 0.061 0.000 1.388 10 F HN 0.288 nan 8.300 nan 0.000 0.505 11 Q N 0.843 120.796 119.800 0.255 0.000 2.285 11 Q HA 0.519 4.859 4.340 -0.000 0.000 0.269 11 Q C -1.745 174.334 176.000 0.132 0.000 1.030 11 Q CA -0.706 55.188 55.803 0.151 0.000 0.788 11 Q CB 2.287 31.081 28.738 0.094 0.000 1.266 11 Q HN 0.537 nan 8.270 nan 0.000 0.438 12 V N 3.597 123.573 119.914 0.103 0.000 2.452 12 V HA -0.067 4.053 4.120 -0.000 0.000 0.286 12 V C 1.429 177.559 176.094 0.061 0.000 0.995 12 V CA 1.208 63.553 62.300 0.076 0.000 1.116 12 V CB 0.458 32.317 31.823 0.059 0.000 0.954 12 V HN 0.925 nan 8.190 nan 0.000 0.473 13 S N 2.870 118.606 115.700 0.059 0.000 2.496 13 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 13 S C 0.488 175.109 174.600 0.036 0.000 0.996 13 S CA 0.645 58.873 58.200 0.047 0.000 0.927 13 S CB 0.135 63.364 63.200 0.048 0.000 0.774 13 S HN 0.890 nan 8.310 nan 0.000 0.524 14 E N -0.961 119.261 120.200 0.036 0.000 2.500 14 E HA 0.340 4.690 4.350 -0.000 0.000 0.288 14 E C -2.242 174.377 176.600 0.032 0.000 1.147 14 E CA -0.546 55.872 56.400 0.030 0.000 0.916 14 E CB 1.362 31.078 29.700 0.026 0.000 1.181 14 E HN 0.069 nan 8.360 nan 0.000 0.433 15 V N 2.635 122.567 119.914 0.029 0.000 2.495 15 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 15 V C -0.763 175.351 176.094 0.033 0.000 1.031 15 V CA -0.506 61.814 62.300 0.034 0.000 0.871 15 V CB 1.764 33.605 31.823 0.030 0.000 0.988 15 V HN 0.655 nan 8.190 nan 0.000 0.432 16 D N 5.735 126.161 120.400 0.042 0.000 2.502 16 D HA 0.565 5.205 4.640 -0.000 0.000 0.249 16 D C -2.669 173.664 176.300 0.055 0.000 1.092 16 D CA -1.690 52.334 54.000 0.039 0.000 0.839 16 D CB 2.943 43.762 40.800 0.033 0.000 1.264 16 D HN 0.323 nan 8.370 nan 0.000 0.511 17 P HA 0.296 nan 4.420 nan 0.000 0.195 17 P C 0.180 177.484 177.300 0.006 0.000 1.882 17 P CA -0.516 62.619 63.100 0.059 0.000 1.111 17 P CB 0.666 32.398 31.700 0.054 0.000 1.795 18 G N 2.427 111.198 108.800 -0.048 0.000 2.991 18 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.262 18 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.262 18 G C 0.489 175.219 174.900 -0.283 0.000 0.765 18 G CA -0.417 44.593 45.100 -0.150 0.000 2.051 18 G HN 0.401 nan 8.290 nan 0.000 0.602 19 R N -0.806 119.608 120.500 -0.144 0.000 3.305 19 R HA -0.167 4.173 4.340 -0.000 0.000 0.268 19 R C -0.932 175.352 176.300 -0.028 0.000 1.087 19 R CA 0.571 56.603 56.100 -0.112 0.000 0.725 19 R CB -2.443 27.758 30.300 -0.166 0.000 1.233 19 R HN 0.673 nan 8.270 nan 0.000 0.416 20 Y N -0.313 119.995 120.300 0.013 0.000 2.535 20 Y HA 0.164 4.714 4.550 -0.000 0.000 0.351 20 Y C 0.927 176.836 175.900 0.015 0.000 1.050 20 Y CA -1.227 56.883 58.100 0.016 0.000 1.168 20 Y CB 0.715 39.188 38.460 0.022 0.000 1.116 20 Y HN 0.095 nan 8.280 nan 0.000 0.654 21 N N 1.110 119.910 118.700 0.166 0.000 2.251 21 N HA -0.233 4.507 4.740 -0.000 0.000 0.196 21 N C 0.761 176.308 175.510 0.063 0.000 0.993 21 N CA 1.667 54.770 53.050 0.088 0.000 0.896 21 N CB 0.094 38.618 38.487 0.062 0.000 0.994 21 N HN 0.572 nan 8.380 nan 0.000 0.452 22 K N -0.455 119.977 120.400 0.053 0.000 2.447 22 K HA 0.298 4.618 4.320 -0.000 0.000 0.205 22 K C -0.660 175.949 176.600 0.015 0.000 1.059 22 K CA 0.011 56.309 56.287 0.018 0.000 1.065 22 K CB 1.753 34.247 32.500 -0.010 0.000 0.885 22 K HN -0.145 nan 8.250 nan 0.000 0.545 23 V N 0.860 120.799 119.914 0.041 0.000 2.891 23 V HA 0.249 4.369 4.120 -0.000 0.000 0.304 23 V C -1.056 175.119 176.094 0.136 0.000 1.171 23 V CA -0.972 61.359 62.300 0.053 0.000 0.943 23 V CB 2.058 33.859 31.823 -0.037 0.000 1.037 23 V HN 0.128 nan 8.190 nan 0.000 0.427 24 C N 3.437 122.813 119.300 0.126 0.000 2.707 24 C HA 0.711 5.171 4.460 -0.000 0.000 0.313 24 C C 0.115 175.176 174.990 0.118 0.000 1.209 24 C CA -0.818 58.280 59.018 0.132 0.000 1.635 24 C CB 2.029 29.826 27.740 0.095 0.000 2.206 24 C HN 0.982 nan 8.230 nan 0.000 0.485 25 R N 1.784 122.351 120.500 0.112 0.000 2.428 25 R HA 0.818 5.158 4.340 -0.000 0.000 0.294 25 R C -1.247 175.091 176.300 0.062 0.000 1.000 25 R CA -0.235 55.919 56.100 0.089 0.000 0.960 25 R CB 0.586 30.944 30.300 0.096 0.000 1.076 25 R HN 0.757 nan 8.270 nan 0.000 0.475 26 I N 2.087 122.682 120.570 0.043 0.000 2.892 26 I HA 0.348 4.518 4.170 -0.000 0.000 0.306 26 I C -0.737 175.386 176.117 0.010 0.000 1.078 26 I CA -0.906 60.412 61.300 0.029 0.000 1.032 26 I CB 2.629 40.647 38.000 0.031 0.000 1.229 26 I HN 0.620 nan 8.210 nan 0.000 0.435 27 E N 2.930 123.141 120.200 0.018 0.000 2.275 27 E HA 0.760 5.110 4.350 -0.000 0.000 0.270 27 E C -1.376 175.250 176.600 0.043 0.000 0.882 27 E CA -0.691 55.720 56.400 0.018 0.000 0.758 27 E CB 2.701 32.416 29.700 0.026 0.000 1.195 27 E HN 0.655 nan 8.360 nan 0.000 0.419 28 A N 1.503 124.363 122.820 0.067 0.000 2.566 28 A HA 0.907 5.227 4.320 -0.000 0.000 0.292 28 A C -1.281 176.461 177.584 0.262 0.000 1.112 28 A CA -0.430 51.697 52.037 0.150 0.000 0.707 28 A CB 1.555 20.660 19.000 0.175 0.000 1.302 28 A HN 0.615 nan 8.150 nan 0.000 0.409 29 A N -0.136 122.834 122.820 0.250 0.000 2.263 29 A HA 0.861 5.181 4.320 -0.000 0.000 0.318 29 A C 0.342 177.995 177.584 0.115 0.000 1.111 29 A CA 0.052 52.211 52.037 0.202 0.000 0.901 29 A CB 0.872 19.926 19.000 0.089 0.000 1.280 29 A HN 1.738 nan 8.150 nan 0.000 0.503 30 S N -1.225 114.410 115.700 -0.107 0.000 2.565 30 S HA 0.482 4.952 4.470 -0.000 0.000 0.290 30 S C -0.024 174.443 174.600 -0.222 0.000 1.150 30 S CA -0.295 57.648 58.200 -0.427 0.000 1.058 30 S CB 0.747 63.695 63.200 -0.420 0.000 1.032 30 S HN 0.598 nan 8.310 nan 0.000 0.510 31 T N 4.531 118.940 114.554 -0.241 0.000 3.285 31 T HA 0.347 4.697 4.350 -0.000 0.000 0.232 31 T C 0.208 174.829 174.700 -0.132 0.000 0.973 31 T CA -0.241 61.779 62.100 -0.133 0.000 1.023 31 T CB -0.367 68.443 68.868 -0.097 0.000 1.158 31 T HN 0.721 nan 8.240 nan 0.000 0.590 32 T N -0.121 114.354 114.554 -0.131 0.000 3.484 32 T HA 0.111 4.461 4.350 -0.000 0.000 0.123 32 T C -0.516 174.137 174.700 -0.079 0.000 0.695 32 T CA -0.577 61.454 62.100 -0.114 0.000 0.749 32 T CB 0.240 69.015 68.868 -0.155 0.000 0.945 32 T HN 0.128 nan 8.240 nan 0.000 0.241 33 Q N 2.405 122.167 119.800 -0.063 0.000 2.288 33 Q HA 0.332 4.672 4.340 -0.000 0.000 0.254 33 Q C -0.486 175.515 176.000 0.001 0.000 0.932 33 Q CA 0.013 55.810 55.803 -0.010 0.000 0.902 33 Q CB 0.567 29.339 28.738 0.056 0.000 1.203 33 Q HN 0.342 nan 8.270 nan 0.000 0.415 34 D N 2.597 123.003 120.400 0.009 0.000 2.504 34 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 34 D C 0.151 176.468 176.300 0.029 0.000 1.203 34 D CA 0.461 54.468 54.000 0.013 0.000 0.847 34 D CB 0.457 41.263 40.800 0.009 0.000 0.973 34 D HN 0.581 nan 8.370 nan 0.000 0.490 35 Q N -0.752 119.076 119.800 0.047 0.000 2.527 35 Q HA 0.094 4.434 4.340 -0.000 0.000 0.252 35 Q C 0.857 176.899 176.000 0.069 0.000 0.827 35 Q CA -0.054 55.782 55.803 0.056 0.000 0.979 35 Q CB 0.554 29.334 28.738 0.070 0.000 1.248 35 Q HN 0.115 nan 8.270 nan 0.000 0.578 36 C N 4.186 123.549 119.300 0.104 0.000 2.758 36 C HA 0.131 4.591 4.460 -0.000 0.000 0.384 36 C C 0.123 175.228 174.990 0.192 0.000 1.197 36 C CA 0.012 59.123 59.018 0.154 0.000 1.337 36 C CB -1.731 26.135 27.740 0.209 0.000 1.996 36 C HN 0.141 nan 8.230 nan 0.000 0.579 37 K N 3.293 123.781 120.400 0.145 0.000 2.095 37 K HA 0.761 5.081 4.320 -0.000 0.000 0.252 37 K C -0.736 175.948 176.600 0.140 0.000 0.977 37 K CA -0.673 55.703 56.287 0.147 0.000 0.900 37 K CB 1.364 33.899 32.500 0.058 0.000 1.060 37 K HN 0.430 nan 8.250 nan 0.000 0.449 38 L N 0.062 121.341 121.223 0.093 0.000 2.472 38 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 38 L C -1.548 175.276 176.870 -0.077 0.000 0.963 38 L CA 0.069 54.869 54.840 -0.067 0.000 0.829 38 L CB 2.603 44.477 42.059 -0.308 0.000 1.348 38 L HN 0.593 nan 8.230 nan 0.000 0.408 39 T N 5.436 119.930 114.554 -0.101 0.000 2.881 39 T HA 0.746 5.096 4.350 -0.000 0.000 0.291 39 T C -1.602 173.067 174.700 -0.053 0.000 0.990 39 T CA -0.230 61.840 62.100 -0.051 0.000 0.976 39 T CB 1.171 70.028 68.868 -0.019 0.000 0.970 39 T HN 0.583 nan 8.240 nan 0.000 0.438 40 L N 3.280 124.481 121.223 -0.037 0.000 2.543 40 L HA 0.511 4.851 4.340 -0.000 0.000 0.265 40 L C -1.332 175.544 176.870 0.010 0.000 0.945 40 L CA -0.498 54.329 54.840 -0.022 0.000 0.869 40 L CB 1.828 43.819 42.059 -0.115 0.000 1.294 40 L HN 0.469 nan 8.230 nan 0.000 0.405 41 D N 4.940 125.376 120.400 0.060 0.000 2.357 41 D HA 0.533 5.173 4.640 -0.000 0.000 0.242 41 D C -0.392 175.934 176.300 0.043 0.000 1.153 41 D CA 0.484 54.532 54.000 0.079 0.000 0.918 41 D CB 1.919 42.789 40.800 0.117 0.000 1.181 41 D HN 0.512 nan 8.370 nan 0.000 0.435 42 I N 1.219 121.846 120.570 0.094 0.000 2.753 42 I HA -0.027 4.143 4.170 -0.000 0.000 0.291 42 I C -0.430 175.831 176.117 0.241 0.000 1.425 42 I CA -0.690 60.716 61.300 0.176 0.000 1.039 42 I CB 2.330 40.434 38.000 0.172 0.000 1.349 42 I HN 0.178 nan 8.210 nan 0.000 0.430 43 N N 5.987 124.870 118.700 0.307 0.000 2.400 43 N HA 0.029 4.769 4.740 -0.000 0.000 0.278 43 N C 0.077 175.669 175.510 0.136 0.000 1.247 43 N CA 0.211 53.349 53.050 0.145 0.000 0.970 43 N CB 0.807 39.319 38.487 0.041 0.000 1.312 43 N HN 0.371 nan 8.380 nan 0.000 0.488 44 V N 3.506 123.481 119.914 0.102 0.000 3.387 44 V HA 0.025 4.145 4.120 -0.000 0.000 0.353 44 V C 1.493 177.597 176.094 0.016 0.000 1.193 44 V CA 0.492 62.828 62.300 0.060 0.000 1.379 44 V CB -0.918 30.933 31.823 0.047 0.000 1.157 44 V HN 0.703 nan 8.190 nan 0.000 0.431 45 E N -0.015 120.190 120.200 0.009 0.000 2.502 45 E HA 0.161 4.511 4.350 -0.000 0.000 0.206 45 E C 1.513 178.101 176.600 -0.020 0.000 0.821 45 E CA -0.039 56.355 56.400 -0.010 0.000 1.354 45 E CB 0.424 30.118 29.700 -0.010 0.000 1.336 45 E HN 0.562 nan 8.360 nan 0.000 0.675 46 L N 0.679 121.880 121.223 -0.037 0.000 2.607 46 L HA 0.342 4.682 4.340 -0.000 0.000 0.228 46 L C -0.116 176.759 176.870 0.009 0.000 1.123 46 L CA 0.046 54.849 54.840 -0.061 0.000 0.890 46 L CB 0.475 42.441 42.059 -0.156 0.000 1.103 46 L HN 0.087 nan 8.230 nan 0.000 0.468 47 F N 0.978 120.842 119.950 -0.144 0.000 3.613 47 F HA 0.400 4.927 4.527 -0.000 0.000 0.422 47 F C -2.880 172.931 175.800 0.017 0.000 1.068 47 F CA -1.729 56.229 58.000 -0.070 0.000 1.450 47 F CB 0.606 39.542 39.000 -0.107 0.000 2.555 47 F HN -0.211 nan 8.300 nan 0.000 0.763 48 P HA 0.365 nan 4.420 nan 0.000 0.270 48 P C -1.208 175.801 177.300 -0.485 0.000 1.227 48 P CA -0.079 62.843 63.100 -0.296 0.000 0.788 48 P CB 1.057 32.635 31.700 -0.202 0.000 0.926 49 V N 0.255 120.027 119.914 -0.237 0.000 2.775 49 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 49 V C -0.426 175.627 176.094 -0.069 0.000 1.226 49 V CA -0.645 61.552 62.300 -0.173 0.000 0.934 49 V CB 1.645 33.426 31.823 -0.070 0.000 1.056 49 V HN 0.729 nan 8.190 nan 0.000 0.436 50 A N 3.426 126.213 122.820 -0.055 0.000 2.311 50 A HA 0.980 5.300 4.320 -0.000 0.000 0.334 50 A C 0.483 178.066 177.584 -0.001 0.000 1.139 50 A CA -0.072 51.951 52.037 -0.023 0.000 0.830 50 A CB 1.408 20.392 19.000 -0.026 0.000 1.234 50 A HN 1.897 nan 8.150 nan 0.000 0.483 51 A N 0.958 123.783 122.820 0.008 0.000 2.603 51 A HA 0.368 4.688 4.320 -0.000 0.000 0.235 51 A C 0.426 178.024 177.584 0.023 0.000 1.035 51 A CA 1.015 53.063 52.037 0.019 0.000 0.755 51 A CB -0.736 18.274 19.000 0.017 0.000 0.954 51 A HN 1.207 nan 8.150 nan 0.000 0.511 52 Q N 0.924 120.744 119.800 0.035 0.000 2.449 52 Q HA -0.132 4.208 4.340 -0.000 0.000 0.300 52 Q C -0.951 175.075 176.000 0.042 0.000 1.317 52 Q CA 1.115 56.943 55.803 0.041 0.000 0.836 52 Q CB -0.801 27.956 28.738 0.032 0.000 0.935 52 Q HN 0.870 nan 8.270 nan 0.000 0.305 53 D N 0.164 120.601 120.400 0.061 0.000 2.583 53 D HA 0.282 4.922 4.640 -0.000 0.000 0.248 53 D C -0.454 175.903 176.300 0.096 0.000 1.209 53 D CA -0.331 53.710 54.000 0.068 0.000 0.848 53 D CB 1.628 42.467 40.800 0.065 0.000 1.431 53 D HN 0.322 nan 8.370 nan 0.000 0.436 54 S N 0.879 116.637 115.700 0.096 0.000 3.158 54 S HA 0.478 4.948 4.470 -0.000 0.000 0.215 54 S C -0.005 174.681 174.600 0.144 0.000 1.359 54 S CA -0.686 57.580 58.200 0.109 0.000 0.974 54 S CB -0.461 62.784 63.200 0.075 0.000 1.336 54 S HN 0.245 nan 8.310 nan 0.000 0.488 55 L N 2.162 123.496 121.223 0.186 0.000 2.379 55 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 55 L C 0.268 177.275 176.870 0.227 0.000 1.084 55 L CA -0.402 54.564 54.840 0.210 0.000 0.802 55 L CB 1.354 43.538 42.059 0.208 0.000 1.175 55 L HN 0.398 nan 8.230 nan 0.000 0.448 56 T N 1.753 116.433 114.554 0.210 0.000 2.842 56 T HA 0.394 4.744 4.350 -0.000 0.000 0.308 56 T C -0.147 174.703 174.700 0.251 0.000 1.041 56 T CA -0.440 61.799 62.100 0.232 0.000 0.964 56 T CB 1.114 70.089 68.868 0.177 0.000 0.972 56 T HN 0.150 nan 8.240 nan 0.000 0.460 57 V N 4.231 124.319 119.914 0.290 0.000 2.607 57 V HA 0.605 4.725 4.120 -0.000 0.000 0.289 57 V C 0.557 176.808 176.094 0.262 0.000 1.053 57 V CA -0.155 62.270 62.300 0.208 0.000 0.996 57 V CB 1.462 33.387 31.823 0.170 0.000 0.995 57 V HN 1.001 nan 8.190 nan 0.000 0.476 58 T N 3.994 118.629 114.554 0.136 0.000 2.754 58 T HA 0.713 5.063 4.350 -0.000 0.000 0.296 58 T C -0.027 174.719 174.700 0.077 0.000 1.205 58 T CA -0.381 61.809 62.100 0.149 0.000 1.009 58 T CB 2.008 70.909 68.868 0.054 0.000 1.368 58 T HN 0.383 nan 8.240 nan 0.000 0.509 59 I N -0.357 120.274 120.570 0.102 0.000 1.951 59 I HA 0.617 4.787 4.170 -0.000 0.000 0.281 59 I C -0.480 175.696 176.117 0.098 0.000 0.388 59 I CA -0.613 60.735 61.300 0.079 0.000 3.305 59 I CB 0.012 38.057 38.000 0.074 0.000 1.543 59 I HN 0.945 nan 8.210 nan 0.000 0.547 60 A N 1.409 124.307 122.820 0.131 0.000 2.435 60 A HA -0.088 4.232 4.320 -0.000 0.000 0.686 60 A C 0.101 177.775 177.584 0.151 0.000 0.138 60 A CA 0.351 52.457 52.037 0.115 0.000 0.024 60 A CB -1.249 17.787 19.000 0.061 0.000 3.974 60 A HN 1.004 nan 8.150 nan 0.000 0.548 61 S N 0.481 116.266 115.700 0.142 0.000 2.497 61 S HA 0.657 5.127 4.470 -0.000 0.000 0.193 61 S C -0.061 174.589 174.600 0.084 0.000 1.360 61 S CA 0.718 59.038 58.200 0.200 0.000 1.204 61 S CB -0.475 62.847 63.200 0.203 0.000 1.171 61 S HN 2.545 nan 8.310 nan 0.000 0.502 62 S N 0.782 116.402 115.700 -0.134 0.000 2.586 62 S HA 0.030 4.500 4.470 -0.000 0.000 0.187 62 S C -0.158 174.250 174.600 -0.320 0.000 0.635 62 S CA -0.848 57.210 58.200 -0.236 0.000 0.799 62 S CB -1.477 61.683 63.200 -0.067 0.000 1.394 62 S HN 0.440 nan 8.310 nan 0.000 0.467 63 L N 2.245 123.123 121.223 -0.574 0.000 2.834 63 L HA 0.007 4.347 4.340 -0.000 0.000 0.252 63 L C 1.966 178.721 176.870 -0.192 0.000 1.152 63 L CA 0.024 54.642 54.840 -0.371 0.000 0.898 63 L CB -1.073 40.721 42.059 -0.441 0.000 1.078 63 L HN 0.608 nan 8.230 nan 0.000 0.439 64 N N 0.853 119.461 118.700 -0.154 0.000 2.119 64 N HA 0.176 4.916 4.740 -0.000 0.000 0.190 64 N C 0.699 176.178 175.510 -0.052 0.000 1.068 64 N CA 0.706 53.706 53.050 -0.083 0.000 0.872 64 N CB 0.131 38.582 38.487 -0.059 0.000 1.053 64 N HN 0.064 nan 8.380 nan 0.000 0.447 77 R N 1.135 121.696 120.500 0.101 0.000 1.070 77 R HA -0.100 4.240 4.340 -0.000 0.000 0.423 77 R C 0.477 176.854 176.300 0.128 0.000 1.363 77 R CA 0.473 56.629 56.100 0.094 0.000 1.323 77 R CB -0.978 29.368 30.300 0.077 0.000 3.683 77 R HN 0.769 nan 8.270 nan 0.000 0.499 78 S N 1.382 117.153 115.700 0.118 0.000 2.527 78 S HA -0.044 4.426 4.470 -0.000 0.000 0.274 78 S C 0.046 174.784 174.600 0.229 0.000 1.349 78 S CA 0.246 58.544 58.200 0.162 0.000 1.011 78 S CB 0.443 63.717 63.200 0.123 0.000 0.837 78 S HN 0.546 nan 8.310 nan 0.000 0.524 79 W N 2.139 123.475 121.300 0.061 0.000 2.349 79 W HA 0.502 5.162 4.660 -0.000 0.000 0.309 79 W C 0.018 176.570 176.519 0.054 0.000 1.083 79 W CA -1.020 56.368 57.345 0.072 0.000 1.224 79 W CB 0.751 30.263 29.460 0.086 0.000 1.256 79 W HN 0.637 nan 8.180 nan 0.000 0.461 80 R N 6.248 126.402 120.500 -0.577 0.000 2.500 80 R HA 0.317 4.657 4.340 -0.000 0.000 0.275 80 R C -1.724 173.846 176.300 -1.217 0.000 1.051 80 R CA -1.279 54.430 56.100 -0.652 0.000 1.088 80 R CB 0.565 30.656 30.300 -0.348 0.000 1.063 80 R HN 0.329 nan 8.270 nan 0.000 0.511 81 P HA 0.011 nan 4.420 nan 0.000 0.336 81 P C -1.707 175.362 177.300 -0.384 0.000 1.435 81 P CA -0.225 62.495 63.100 -0.634 0.000 0.860 81 P CB -0.380 31.159 31.700 -0.268 0.000 2.095 82 P HA -0.014 nan 4.420 nan 0.000 0.200 82 P C 0.476 177.715 177.300 -0.102 0.000 1.072 82 P CA 0.854 63.890 63.100 -0.105 0.000 0.721 82 P CB -0.211 31.463 31.700 -0.044 0.000 0.730 83 Q N -1.627 118.132 119.800 -0.068 0.000 2.451 83 Q HA -0.263 4.077 4.340 -0.000 0.000 0.176 83 Q C 1.470 177.443 176.000 -0.045 0.000 2.730 83 Q CA 1.469 57.238 55.803 -0.056 0.000 0.574 83 Q CB -2.558 26.138 28.738 -0.071 0.000 0.548 83 Q HN 0.478 nan 8.270 nan 0.000 0.607 84 A N 1.101 123.890 122.820 -0.052 0.000 2.142 84 A HA 0.224 4.544 4.320 -0.000 0.000 0.208 84 A C 1.726 179.297 177.584 -0.022 0.000 1.344 84 A CA 1.196 53.210 52.037 -0.038 0.000 1.045 84 A CB -0.968 18.007 19.000 -0.041 0.000 0.784 84 A HN 0.615 nan 8.150 nan 0.000 0.509 85 G N -0.646 108.142 108.800 -0.019 0.000 2.485 85 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.221 85 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.221 85 G C 1.122 176.017 174.900 -0.008 0.000 1.115 85 G CA 1.203 46.297 45.100 -0.010 0.000 0.751 85 G HN 0.543 nan 8.290 nan 0.000 0.567 86 D N -1.299 119.094 120.400 -0.012 0.000 2.520 86 D HA 0.126 4.766 4.640 -0.000 0.000 0.223 86 D C 1.184 177.476 176.300 -0.013 0.000 1.186 86 D CA -0.299 53.694 54.000 -0.011 0.000 0.821 86 D CB 0.728 41.522 40.800 -0.011 0.000 1.072 86 D HN 0.176 nan 8.370 nan 0.000 0.518 87 R N 0.479 120.968 120.500 -0.017 0.000 2.574 87 R HA 0.266 4.606 4.340 -0.000 0.000 0.266 87 R C 0.724 177.014 176.300 -0.018 0.000 1.157 87 R CA -0.332 55.756 56.100 -0.021 0.000 1.187 87 R CB 0.612 30.894 30.300 -0.030 0.000 1.179 87 R HN -0.007 nan 8.270 nan 0.000 0.600 88 S N 0.430 116.118 115.700 -0.021 0.000 2.558 88 S HA 0.068 4.538 4.470 -0.000 0.000 0.291 88 S C 0.091 174.680 174.600 -0.018 0.000 1.306 88 S CA -0.128 58.059 58.200 -0.021 0.000 1.056 88 S CB 0.120 63.303 63.200 -0.029 0.000 0.836 88 S HN 0.442 nan 8.310 nan 0.000 0.504 89 L N 1.164 122.382 121.223 -0.009 0.000 2.435 89 L HA 0.367 4.707 4.340 -0.000 0.000 0.259 89 L C 0.665 177.548 176.870 0.021 0.000 1.563 89 L CA -0.559 54.284 54.840 0.005 0.000 0.789 89 L CB 0.347 42.416 42.059 0.017 0.000 0.989 89 L HN 0.878 nan 8.230 nan 0.000 0.522 90 A N 0.246 123.067 122.820 0.000 0.000 2.081 90 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 90 A C 1.209 178.861 177.584 0.112 0.000 1.374 90 A CA 0.796 52.854 52.037 0.035 0.000 1.203 90 A CB -0.620 18.363 19.000 -0.028 0.000 0.786 90 A HN 0.713 nan 8.150 nan 0.000 0.535 91 D N -0.680 119.794 120.400 0.123 0.000 2.561 91 D HA -0.021 4.619 4.640 -0.000 0.000 0.232 91 D C -0.631 175.822 176.300 0.256 0.000 1.198 91 D CA -0.276 53.838 54.000 0.191 0.000 0.826 91 D CB -0.165 40.702 40.800 0.111 0.000 0.992 91 D HN 0.216 nan 8.370 nan 0.000 0.490 92 D N 0.862 121.403 120.400 0.235 0.000 2.813 92 D HA -0.007 4.633 4.640 -0.000 0.000 0.248 92 D C -0.466 175.692 176.300 -0.237 0.000 1.254 92 D CA 0.505 54.485 54.000 -0.034 0.000 0.921 92 D CB -0.223 40.473 40.800 -0.174 0.000 1.118 92 D HN 0.409 nan 8.370 nan 0.000 0.450 93 Y N -1.029 119.273 120.300 0.002 0.000 2.965 93 Y HA 0.263 4.813 4.550 -0.000 0.000 0.310 93 Y C 0.878 176.771 175.900 -0.011 0.000 1.480 93 Y CA -1.244 56.852 58.100 -0.006 0.000 1.094 93 Y CB 0.894 39.340 38.460 -0.024 0.000 1.377 93 Y HN -0.265 nan 8.280 nan 0.000 0.514 94 D N -0.337 120.148 120.400 0.141 0.000 2.571 94 D HA 0.121 4.761 4.640 -0.000 0.000 0.239 94 D C -1.350 174.856 176.300 -0.157 0.000 1.267 94 D CA 0.465 54.481 54.000 0.026 0.000 0.823 94 D CB 0.845 41.717 40.800 0.120 0.000 1.056 94 D HN 0.486 nan 8.370 nan 0.000 0.494 95 Y N 0.544 120.678 120.300 -0.277 0.000 2.243 95 Y HA 0.176 4.726 4.550 0.000 0.000 0.315 95 Y C -2.026 173.723 175.900 -0.252 0.000 1.286 95 Y CA -0.755 57.134 58.100 -0.352 0.000 1.230 95 Y CB 0.961 38.993 38.460 -0.714 0.000 1.295 95 Y HN -0.316 nan 8.280 nan 0.000 0.401 96 V N 7.166 127.216 119.914 0.228 0.000 2.447 96 V HA 0.467 4.587 4.120 -0.000 0.000 0.292 96 V C -0.144 176.022 176.094 0.120 0.000 1.021 96 V CA -0.418 61.930 62.300 0.080 0.000 0.850 96 V CB 1.380 33.248 31.823 0.074 0.000 1.005 96 V HN 0.803 nan 8.190 nan 0.000 0.426 97 M N 3.130 122.714 119.600 -0.027 0.000 2.734 97 M HA 0.695 5.175 4.480 -0.000 0.000 0.264 97 M C -1.150 175.265 176.300 0.191 0.000 1.080 97 M CA -0.894 54.386 55.300 -0.034 0.000 0.981 97 M CB 1.828 34.109 32.600 -0.532 0.000 1.514 97 M HN 0.613 nan 8.290 nan 0.000 0.569 98 Y N -0.062 120.364 120.300 0.209 0.000 2.246 98 Y HA 0.522 5.072 4.550 0.000 0.000 0.315 98 Y C -1.151 174.939 175.900 0.318 0.000 1.251 98 Y CA -0.841 57.369 58.100 0.183 0.000 1.212 98 Y CB 0.590 38.910 38.460 -0.233 0.000 1.277 98 Y HN 0.685 nan 8.280 nan 0.000 0.398 99 G N 2.227 111.181 108.800 0.257 0.000 3.214 99 G HA2 0.721 4.681 3.960 -0.000 0.000 0.188 99 G HA3 0.721 4.681 3.960 -0.000 0.000 0.188 99 G C -1.170 173.497 174.900 -0.389 0.000 1.126 99 G CA -0.524 44.365 45.100 -0.352 0.000 0.796 99 G HN 0.515 nan 8.290 nan 0.000 0.631 100 T N -0.627 113.649 114.554 -0.463 0.000 2.843 100 T HA 0.672 5.022 4.350 -0.000 0.000 0.302 100 T C -0.871 173.476 174.700 -0.589 0.000 1.232 100 T CA 0.114 61.968 62.100 -0.410 0.000 1.009 100 T CB 1.771 70.469 68.868 -0.284 0.000 1.254 100 T HN 1.090 nan 8.240 nan 0.000 0.504 101 A N 0.711 123.138 122.820 -0.655 0.000 2.304 101 A HA 0.722 5.042 4.320 -0.000 0.000 0.323 101 A C 0.089 177.663 177.584 -0.017 0.000 1.195 101 A CA -0.753 50.896 52.037 -0.646 0.000 0.826 101 A CB 0.256 18.715 19.000 -0.901 0.000 1.184 101 A HN 1.009 nan 8.150 nan 0.000 0.496 102 Y N 1.815 122.025 120.300 -0.150 0.000 2.265 102 Y HA 0.425 4.975 4.550 0.000 0.000 0.290 102 Y C 1.010 176.960 175.900 0.084 0.000 1.137 102 Y CA -0.054 58.016 58.100 -0.051 0.000 1.147 102 Y CB -0.075 38.325 38.460 -0.100 0.000 1.104 102 Y HN 0.471 nan 8.280 nan 0.000 0.514 103 K N 0.186 120.566 120.400 -0.034 0.000 2.208 103 K HA 0.360 4.679 4.320 -0.000 0.000 0.247 103 K C -1.919 174.826 176.600 0.243 0.000 0.953 103 K CA -0.906 55.453 56.287 0.121 0.000 0.837 103 K CB 1.083 33.553 32.500 -0.049 0.000 1.131 103 K HN 0.091 nan 8.250 nan 0.000 0.431 104 F N 2.378 122.342 119.950 0.023 0.000 2.532 104 F HA 0.234 4.761 4.527 -0.000 0.000 0.313 104 F C 0.491 176.309 175.800 0.030 0.000 1.301 104 F CA -0.653 57.358 58.000 0.019 0.000 1.154 104 F CB 0.434 39.432 39.000 -0.003 0.000 1.335 104 F HN 0.615 nan 8.300 nan 0.000 0.542 105 E N 1.005 121.309 120.200 0.173 0.000 2.468 105 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 105 E C -0.223 176.418 176.600 0.069 0.000 1.192 105 E CA 0.321 56.801 56.400 0.132 0.000 1.016 105 E CB 0.587 30.406 29.700 0.199 0.000 0.980 105 E HN 0.416 nan 8.360 nan 0.000 0.467 106 E N 1.625 121.857 120.200 0.053 0.000 2.873 106 E HA 0.157 4.507 4.350 -0.000 0.000 0.232 106 E C -1.199 175.412 176.600 0.019 0.000 1.123 106 E CA -0.343 56.074 56.400 0.029 0.000 0.809 106 E CB 1.279 31.001 29.700 0.036 0.000 1.366 106 E HN 0.267 nan 8.360 nan 0.000 0.400 107 V N 3.473 123.389 119.914 0.003 0.000 2.248 107 V HA -0.125 3.995 4.120 -0.000 0.000 0.230 107 V C 0.490 176.587 176.094 0.005 0.000 1.383 107 V CA 0.666 62.968 62.300 0.003 0.000 1.442 107 V CB -2.218 29.597 31.823 -0.013 0.000 1.472 107 V HN 0.845 nan 8.190 nan 0.000 0.490 108 S N 2.360 118.066 115.700 0.011 0.000 3.457 108 S HA -0.294 4.176 4.470 -0.000 0.000 0.661 108 S C 0.653 175.259 174.600 0.011 0.000 2.434 108 S CA 0.826 59.033 58.200 0.012 0.000 2.585 108 S CB -0.567 62.639 63.200 0.011 0.000 0.323 108 S HN 0.888 nan 8.310 nan 0.000 1.673 109 K N 0.499 120.906 120.400 0.012 0.000 1.888 109 K HA -0.291 4.029 4.320 -0.000 0.000 0.114 109 K C 0.033 176.642 176.600 0.014 0.000 1.252 109 K CA 2.103 58.398 56.287 0.013 0.000 0.446 109 K CB -1.484 31.024 32.500 0.013 0.000 0.566 109 K HN 1.114 nan 8.250 nan 0.000 0.937 110 D N 1.369 121.778 120.400 0.015 0.000 2.943 110 D HA 0.294 4.934 4.640 -0.000 0.000 0.347 110 D C -0.643 175.662 176.300 0.009 0.000 1.305 110 D CA -0.061 53.949 54.000 0.017 0.000 0.870 110 D CB -0.149 40.665 40.800 0.024 0.000 1.081 110 D HN 0.245 nan 8.370 nan 0.000 0.492 111 L N 1.076 122.299 121.223 -0.000 0.000 2.388 111 L HA 0.462 4.802 4.340 -0.000 0.000 0.267 111 L C -0.322 176.527 176.870 -0.034 0.000 0.995 111 L CA -0.608 54.220 54.840 -0.019 0.000 0.864 111 L CB 1.942 43.992 42.059 -0.015 0.000 1.216 111 L HN 0.050 nan 8.230 nan 0.000 0.430 112 I N 3.039 123.575 120.570 -0.056 0.000 2.312 112 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 112 I C 0.293 176.322 176.117 -0.148 0.000 1.008 112 I CA -0.213 61.048 61.300 -0.065 0.000 1.226 112 I CB 1.709 39.694 38.000 -0.025 0.000 1.371 112 I HN 0.593 nan 8.210 nan 0.000 0.468 113 A N 6.904 129.616 122.820 -0.179 0.000 2.324 113 A HA 0.814 5.134 4.320 -0.000 0.000 0.330 113 A C -0.547 176.784 177.584 -0.423 0.000 1.165 113 A CA -0.519 51.330 52.037 -0.313 0.000 0.813 113 A CB 1.455 20.253 19.000 -0.336 0.000 1.197 113 A HN 0.540 nan 8.150 nan 0.000 0.484 114 V N -0.328 119.259 119.914 -0.545 0.000 2.680 114 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 114 V C -1.191 174.591 176.094 -0.520 0.000 1.052 114 V CA -0.945 60.981 62.300 -0.624 0.000 0.908 114 V CB 0.891 32.215 31.823 -0.831 0.000 1.001 114 V HN 0.693 nan 8.190 nan 0.000 0.431 115 Y N 2.825 122.866 120.300 -0.430 0.000 2.387 115 Y HA 0.776 5.326 4.550 0.000 0.000 0.330 115 Y C -0.531 175.191 175.900 -0.295 0.000 1.133 115 Y CA -0.525 57.300 58.100 -0.457 0.000 1.152 115 Y CB 1.675 39.550 38.460 -0.974 0.000 1.215 115 Y HN 0.681 nan 8.280 nan 0.000 0.466 116 Y N 0.271 120.494 120.300 -0.128 0.000 2.477 116 Y HA 0.530 5.080 4.550 -0.000 0.000 0.347 116 Y C -0.393 175.471 175.900 -0.060 0.000 0.981 116 Y CA -1.134 56.892 58.100 -0.123 0.000 1.033 116 Y CB 2.574 40.846 38.460 -0.314 0.000 1.245 116 Y HN 0.485 nan 8.280 nan 0.000 0.455 117 S N 3.207 118.797 115.700 -0.184 0.000 2.647 117 S HA 0.622 5.092 4.470 -0.000 0.000 0.300 117 S C -1.717 172.577 174.600 -0.510 0.000 1.129 117 S CA -0.505 57.545 58.200 -0.250 0.000 1.029 117 S CB -0.011 63.039 63.200 -0.249 0.000 1.007 117 S HN 0.407 nan 8.310 nan 0.000 0.484 118 F N 3.408 123.365 119.950 0.011 0.000 2.300 118 F HA 0.452 4.979 4.527 -0.000 0.000 0.364 118 F C 1.532 177.287 175.800 -0.076 0.000 1.090 118 F CA -0.428 57.549 58.000 -0.038 0.000 1.200 118 F CB 0.718 39.722 39.000 0.007 0.000 1.493 118 F HN 0.886 nan 8.300 nan 0.000 0.518 119 G N 1.336 110.109 108.800 -0.045 0.000 2.361 119 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.294 119 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.294 119 G C 1.107 175.983 174.900 -0.040 0.000 1.004 119 G CA 0.710 45.769 45.100 -0.068 0.000 0.870 119 G HN 1.547 nan 8.290 nan 0.000 0.510 120 G N -2.030 106.750 108.800 -0.032 0.000 2.380 120 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.197 120 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.197 120 G C 0.277 175.201 174.900 0.041 0.000 1.001 120 G CA -0.071 45.017 45.100 -0.020 0.000 0.668 120 G HN 1.105 nan 8.290 nan 0.000 0.483 121 L N 2.945 124.243 121.223 0.125 0.000 2.259 121 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 121 L C 0.899 177.949 176.870 0.299 0.000 1.051 121 L CA -0.694 54.266 54.840 0.200 0.000 0.824 121 L CB 0.976 43.166 42.059 0.218 0.000 1.206 121 L HN 0.088 nan 8.230 nan 0.000 0.429 122 L N 3.742 125.097 121.223 0.220 0.000 2.479 122 L HA 0.532 4.872 4.340 -0.000 0.000 0.248 122 L C 0.078 177.111 176.870 0.271 0.000 1.205 122 L CA -0.172 54.819 54.840 0.252 0.000 0.817 122 L CB 0.867 43.073 42.059 0.244 0.000 1.162 122 L HN 0.640 nan 8.230 nan 0.000 0.486 123 M N 1.217 120.965 119.600 0.247 0.000 2.389 123 M HA 0.333 4.813 4.480 -0.000 0.000 0.291 123 M C -1.911 174.402 176.300 0.021 0.000 1.128 123 M CA -0.508 54.879 55.300 0.144 0.000 0.942 123 M CB 2.359 35.084 32.600 0.207 0.000 1.783 123 M HN 0.656 nan 8.290 nan 0.000 0.501 124 R N 3.344 123.781 120.500 -0.105 0.000 2.621 124 R HA 0.826 5.166 4.340 -0.000 0.000 0.292 124 R C -2.224 173.892 176.300 -0.307 0.000 0.969 124 R CA -0.585 55.325 56.100 -0.316 0.000 0.887 124 R CB 2.123 32.234 30.300 -0.315 0.000 1.180 124 R HN 0.714 nan 8.270 nan 0.000 0.450 125 L N 1.559 122.548 121.223 -0.390 0.000 2.309 125 L HA 0.591 4.931 4.340 -0.000 0.000 0.261 125 L C -1.294 175.403 176.870 -0.288 0.000 1.021 125 L CA -0.400 54.251 54.840 -0.315 0.000 0.823 125 L CB 2.284 44.099 42.059 -0.406 0.000 1.366 125 L HN 0.787 nan 8.230 nan 0.000 0.423 126 E N 0.192 120.283 120.200 -0.182 0.000 2.335 126 E HA 0.629 4.979 4.350 -0.000 0.000 0.280 126 E C -0.885 175.652 176.600 -0.105 0.000 0.918 126 E CA 0.144 56.454 56.400 -0.150 0.000 0.765 126 E CB 1.886 31.527 29.700 -0.098 0.000 1.218 126 E HN 0.832 nan 8.360 nan 0.000 0.425 127 G N 2.312 111.023 108.800 -0.149 0.000 2.667 127 G HA2 0.105 4.065 3.960 -0.000 0.000 0.081 127 G HA3 0.105 4.065 3.960 -0.000 0.000 0.081 127 G C -0.381 174.415 174.900 -0.174 0.000 1.105 127 G CA 0.301 45.306 45.100 -0.158 0.000 1.326 127 G HN 0.507 nan 8.290 nan 0.000 0.603 128 N N -1.381 117.120 118.700 -0.332 0.000 3.425 128 N HA -0.067 4.673 4.740 -0.000 0.000 0.149 128 N C 0.326 175.797 175.510 -0.065 0.000 1.069 128 N CA 0.852 53.815 53.050 -0.146 0.000 2.838 128 N CB -0.355 38.125 38.487 -0.011 0.000 1.157 128 N HN 0.618 nan 8.380 nan 0.000 0.791 129 Y N -0.006 120.341 120.300 0.077 0.000 2.453 129 Y HA 0.528 5.078 4.550 0.000 0.000 0.247 129 Y C 0.778 176.738 175.900 0.100 0.000 1.124 129 Y CA -0.302 57.846 58.100 0.080 0.000 1.243 129 Y CB -0.087 38.417 38.460 0.073 0.000 1.213 129 Y HN -0.142 nan 8.280 nan 0.000 0.523 130 R N 1.341 121.863 120.500 0.037 0.000 3.732 130 R HA 0.180 4.520 4.340 -0.000 0.000 0.258 130 R C 0.586 176.950 176.300 0.107 0.000 1.661 130 R CA -0.082 56.104 56.100 0.143 0.000 1.424 130 R CB -1.200 29.159 30.300 0.099 0.000 1.308 130 R HN 0.361 nan 8.270 nan 0.000 0.634 131 N N 0.556 119.319 118.700 0.106 0.000 2.104 131 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 131 N C 0.659 176.226 175.510 0.095 0.000 1.024 131 N CA 1.240 54.345 53.050 0.091 0.000 0.853 131 N CB 0.179 38.715 38.487 0.083 0.000 1.008 131 N HN 0.338 nan 8.380 nan 0.000 0.424 132 L N 0.388 121.672 121.223 0.102 0.000 3.066 132 L HA 0.242 4.582 4.340 -0.000 0.000 0.265 132 L C 0.871 177.805 176.870 0.107 0.000 1.232 132 L CA -0.179 54.716 54.840 0.091 0.000 1.031 132 L CB 0.222 42.326 42.059 0.076 0.000 1.379 132 L HN 0.014 nan 8.230 nan 0.000 0.563 133 N N -0.621 118.158 118.700 0.132 0.000 2.820 133 N HA 0.077 4.817 4.740 -0.000 0.000 0.236 133 N C 0.493 176.097 175.510 0.157 0.000 1.023 133 N CA 0.151 53.291 53.050 0.151 0.000 1.062 133 N CB 0.367 38.973 38.487 0.198 0.000 1.582 133 N HN 0.124 nan 8.380 nan 0.000 0.485 134 N N 3.005 121.802 118.700 0.161 0.000 2.406 134 N HA 0.108 4.848 4.740 -0.000 0.000 0.269 134 N C 0.210 175.874 175.510 0.256 0.000 1.210 134 N CA 0.131 53.292 53.050 0.186 0.000 0.966 134 N CB 0.228 38.789 38.487 0.124 0.000 1.293 134 N HN 0.213 nan 8.380 nan 0.000 0.491 135 L N 2.173 123.530 121.223 0.222 0.000 2.394 135 L HA -0.007 4.333 4.340 -0.000 0.000 0.229 135 L C 1.583 178.610 176.870 0.262 0.000 1.225 135 L CA 0.433 55.382 54.840 0.181 0.000 0.829 135 L CB 0.325 42.468 42.059 0.141 0.000 1.195 135 L HN 0.351 nan 8.230 nan 0.000 0.548 136 K N -0.885 119.568 120.400 0.089 0.000 2.402 136 K HA 0.186 4.506 4.320 -0.000 0.000 0.204 136 K C -0.031 176.582 176.600 0.022 0.000 1.056 136 K CA -0.154 56.116 56.287 -0.029 0.000 1.069 136 K CB 0.737 32.967 32.500 -0.450 0.000 0.888 136 K HN 0.472 nan 8.250 nan 0.000 0.546 137 Q N 1.139 120.974 119.800 0.058 0.000 2.500 137 Q HA 0.002 4.342 4.340 -0.000 0.000 0.215 137 Q C 1.036 177.057 176.000 0.034 0.000 1.062 137 Q CA 0.120 55.948 55.803 0.043 0.000 0.996 137 Q CB 0.722 29.500 28.738 0.067 0.000 1.239 137 Q HN 0.178 nan 8.270 nan 0.000 0.578 138 E N 0.838 121.051 120.200 0.022 0.000 2.028 138 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 138 E C -0.175 176.481 176.600 0.094 0.000 0.984 138 E CA 0.220 56.613 56.400 -0.012 0.000 0.800 138 E CB 0.182 29.864 29.700 -0.030 0.000 0.758 138 E HN 0.443 nan 8.360 nan 0.000 0.448 139 N N 0.693 119.511 118.700 0.197 0.000 2.292 139 N HA 0.057 4.797 4.740 -0.000 0.000 0.242 139 N C -0.731 174.971 175.510 0.319 0.000 1.243 139 N CA 1.435 54.685 53.050 0.333 0.000 0.851 139 N CB 1.109 39.741 38.487 0.241 0.000 1.093 139 N HN 0.372 nan 8.380 nan 0.000 0.450 140 A N 2.090 125.118 122.820 0.347 0.000 1.047 140 A HA 0.151 4.471 4.320 -0.000 0.000 0.196 140 A C -1.662 176.151 177.584 0.382 0.000 1.108 140 A CA -0.752 51.524 52.037 0.398 0.000 0.887 140 A CB -1.002 18.347 19.000 0.582 0.000 0.573 140 A HN 0.437 nan 8.150 nan 0.000 0.433 141 Y N 1.006 121.374 120.300 0.114 0.000 2.299 141 Y HA 0.620 5.170 4.550 0.000 0.000 0.326 141 Y C 0.512 176.447 175.900 0.058 0.000 1.164 141 Y CA -0.445 57.697 58.100 0.070 0.000 1.234 141 Y CB 1.111 39.511 38.460 -0.101 0.000 1.219 141 Y HN 0.703 nan 8.280 nan 0.000 0.497 142 L N 3.493 124.808 121.223 0.153 0.000 2.352 142 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 142 L C -1.441 175.302 176.870 -0.212 0.000 1.034 142 L CA -0.640 54.158 54.840 -0.070 0.000 0.806 142 L CB 1.271 43.186 42.059 -0.239 0.000 1.244 142 L HN 0.509 nan 8.230 nan 0.000 0.447 143 L N 3.906 124.929 121.223 -0.334 0.000 2.434 143 L HA 0.659 4.999 4.340 -0.000 0.000 0.260 143 L C -1.063 175.575 176.870 -0.386 0.000 0.983 143 L CA -0.196 54.316 54.840 -0.547 0.000 0.820 143 L CB 1.955 43.290 42.059 -1.207 0.000 1.361 143 L HN 0.384 nan 8.230 nan 0.000 0.410 144 I N 1.479 121.915 120.570 -0.224 0.000 2.752 144 I HA 0.676 4.846 4.170 -0.000 0.000 0.295 144 I C -1.018 175.191 176.117 0.154 0.000 1.219 144 I CA -0.666 60.609 61.300 -0.043 0.000 1.030 144 I CB 2.556 40.372 38.000 -0.307 0.000 1.259 144 I HN 0.721 nan 8.210 nan 0.000 0.423 145 R N 4.343 124.971 120.500 0.213 0.000 2.668 145 R HA 0.884 5.224 4.340 -0.000 0.000 0.272 145 R C -0.944 175.471 176.300 0.192 0.000 1.019 145 R CA -0.881 55.323 56.100 0.173 0.000 0.894 145 R CB 2.282 32.618 30.300 0.059 0.000 1.228 145 R HN 0.712 nan 8.270 nan 0.000 0.460 146 R N 0.000 120.624 120.500 0.207 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.215 56.100 0.191 0.000 0.921 146 R CB 0.000 30.374 30.300 0.123 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535