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 1oqe_1_J DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 T N -1.158 113.400 114.554 0.006 0.000 2.883 2 T HA 0.688 5.038 4.350 -0.000 0.000 0.296 2 T C -1.156 173.554 174.700 0.016 0.000 1.117 2 T CA -0.601 61.506 62.100 0.011 0.000 1.006 2 T CB 2.502 71.382 68.868 0.019 0.000 1.191 2 T HN 0.215 nan 8.240 nan 0.000 0.508 3 Q N 1.506 121.322 119.800 0.026 0.000 2.398 3 Q HA 0.352 4.692 4.340 -0.000 0.000 0.251 3 Q C -0.995 175.050 176.000 0.075 0.000 0.999 3 Q CA -0.867 54.957 55.803 0.036 0.000 0.874 3 Q CB 0.836 29.596 28.738 0.037 0.000 1.215 3 Q HN 0.546 nan 8.270 nan 0.000 0.470 4 D N 1.950 122.395 120.400 0.075 0.000 2.382 4 D HA 0.236 4.876 4.640 -0.000 0.000 0.240 4 D C -0.147 176.242 176.300 0.148 0.000 1.146 4 D CA 0.064 54.129 54.000 0.109 0.000 0.897 4 D CB 0.698 41.559 40.800 0.102 0.000 1.197 4 D HN 0.628 nan 8.370 nan 0.000 0.432 5 C N 0.071 119.459 119.300 0.147 0.000 3.302 5 C HA 0.750 5.210 4.460 -0.000 0.000 0.347 5 C C -1.198 173.737 174.990 -0.092 0.000 1.218 5 C CA -1.186 57.902 59.018 0.116 0.000 1.234 5 C CB -0.011 27.878 27.740 0.249 0.000 1.551 5 C HN 0.654 nan 8.230 nan 0.000 0.501 6 L N 1.428 122.486 121.223 -0.275 0.000 2.470 6 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 6 L C -0.836 175.659 176.870 -0.625 0.000 0.964 6 L CA -0.004 54.526 54.840 -0.518 0.000 0.839 6 L CB 1.838 43.692 42.059 -0.341 0.000 1.276 6 L HN 0.984 nan 8.230 nan 0.000 0.403 7 Q N 3.451 122.751 119.800 -0.832 0.000 2.353 7 Q HA 0.589 4.929 4.340 -0.000 0.000 0.268 7 Q C -1.821 173.968 176.000 -0.352 0.000 1.045 7 Q CA -0.791 54.704 55.803 -0.513 0.000 0.811 7 Q CB 2.091 30.640 28.738 -0.315 0.000 1.305 7 Q HN 0.548 nan 8.270 nan 0.000 0.447 8 L N 3.662 124.691 121.223 -0.323 0.000 2.330 8 L HA 0.621 4.961 4.340 -0.000 0.000 0.271 8 L C -0.700 176.172 176.870 0.004 0.000 1.013 8 L CA -0.524 54.175 54.840 -0.234 0.000 0.816 8 L CB 1.888 43.591 42.059 -0.593 0.000 1.287 8 L HN 0.700 nan 8.230 nan 0.000 0.435 9 I N 0.909 121.649 120.570 0.283 0.000 2.647 9 I HA 0.569 4.739 4.170 -0.000 0.000 0.295 9 I C -0.141 176.339 176.117 0.604 0.000 1.078 9 I CA -0.913 60.658 61.300 0.451 0.000 1.048 9 I CB 2.145 40.311 38.000 0.276 0.000 1.239 9 I HN 0.718 nan 8.210 nan 0.000 0.421 10 A N 3.368 126.502 122.820 0.522 0.000 2.540 10 A HA 0.071 4.391 4.320 -0.000 0.000 0.239 10 A C -0.348 177.305 177.584 0.116 0.000 1.061 10 A CA 0.280 52.422 52.037 0.175 0.000 0.758 10 A CB -0.058 18.956 19.000 0.023 0.000 0.991 10 A HN 0.657 nan 8.150 nan 0.000 0.502 11 D N 1.817 122.235 120.400 0.031 0.000 2.467 11 D HA 0.259 4.899 4.640 -0.000 0.000 0.220 11 D C 1.302 177.596 176.300 -0.010 0.000 1.103 11 D CA 0.360 54.380 54.000 0.033 0.000 0.886 11 D CB 0.444 41.267 40.800 0.039 0.000 1.025 11 D HN 0.420 nan 8.370 nan 0.000 0.514 12 S N 2.542 118.244 115.700 0.004 0.000 2.537 12 S HA -0.123 4.347 4.470 -0.000 0.000 0.240 12 S C 1.019 175.613 174.600 -0.009 0.000 0.981 12 S CA 0.571 58.766 58.200 -0.010 0.000 0.948 12 S CB -0.177 63.025 63.200 0.004 0.000 0.759 12 S HN 0.568 nan 8.310 nan 0.000 0.531 13 E N 1.564 121.763 120.200 -0.001 0.000 2.465 13 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 13 E C 0.218 176.813 176.600 -0.007 0.000 1.053 13 E CA 0.375 56.775 56.400 -0.001 0.000 0.869 13 E CB 0.414 30.119 29.700 0.009 0.000 0.977 13 E HN 0.785 nan 8.360 nan 0.000 0.483 14 T N -1.481 113.062 114.554 -0.018 0.000 2.909 14 T HA 0.462 4.812 4.350 -0.000 0.000 0.299 14 T C -2.964 171.713 174.700 -0.038 0.000 1.073 14 T CA -2.386 59.700 62.100 -0.023 0.000 0.999 14 T CB 2.167 71.022 68.868 -0.021 0.000 1.098 14 T HN -0.304 nan 8.240 nan 0.000 0.477 15 P HA 0.234 nan 4.420 nan 0.000 0.269 15 P C 0.323 177.593 177.300 -0.051 0.000 1.215 15 P CA -0.244 62.834 63.100 -0.037 0.000 0.780 15 P CB 0.188 31.874 31.700 -0.023 0.000 0.898 16 T N -0.266 114.254 114.554 -0.057 0.000 2.930 16 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 16 T C 0.388 175.076 174.700 -0.020 0.000 1.045 16 T CA -0.464 61.596 62.100 -0.067 0.000 1.134 16 T CB -0.186 68.638 68.868 -0.072 0.000 0.961 16 T HN 0.149 nan 8.240 nan 0.000 0.545 17 I N 2.455 123.031 120.570 0.011 0.000 2.352 17 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 17 I C 0.444 176.648 176.117 0.146 0.000 1.036 17 I CA -0.508 60.829 61.300 0.061 0.000 1.336 17 I CB 1.021 39.051 38.000 0.051 0.000 1.407 17 I HN 0.584 nan 8.210 nan 0.000 0.497 18 Q N 6.635 126.497 119.800 0.103 0.000 2.257 18 Q HA 0.480 4.820 4.340 -0.000 0.000 0.255 18 Q C -0.797 175.293 176.000 0.149 0.000 0.920 18 Q CA -0.347 55.532 55.803 0.126 0.000 0.927 18 Q CB 1.431 30.209 28.738 0.066 0.000 1.229 18 Q HN 0.459 nan 8.270 nan 0.000 0.433 19 K N 1.405 121.946 120.400 0.235 0.000 2.606 19 K HA 0.449 4.769 4.320 -0.000 0.000 0.259 19 K C -0.533 176.230 176.600 0.272 0.000 1.001 19 K CA 0.048 56.460 56.287 0.208 0.000 0.881 19 K CB 0.770 33.359 32.500 0.148 0.000 1.288 19 K HN 0.694 nan 8.250 nan 0.000 0.452 20 G N 3.750 112.658 108.800 0.180 0.000 2.386 20 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.295 20 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.295 20 G C 0.299 175.354 174.900 0.258 0.000 0.979 20 G CA 1.472 46.690 45.100 0.195 0.000 1.193 20 G HN 2.044 nan 8.290 nan 0.000 0.508 21 S N -3.559 112.224 115.700 0.138 0.000 3.380 21 S HA -0.285 4.185 4.470 -0.000 0.000 0.300 21 S C 0.280 174.815 174.600 -0.107 0.000 1.255 21 S CA 1.878 60.085 58.200 0.012 0.000 0.963 21 S CB -2.233 60.938 63.200 -0.049 0.000 1.106 21 S HN 1.838 nan 8.310 nan 0.000 0.629 22 Y N 0.594 120.896 120.300 0.004 0.000 2.524 22 Y HA 0.687 5.237 4.550 -0.000 0.000 0.344 22 Y C 0.751 176.572 175.900 -0.132 0.000 1.012 22 Y CA -0.565 57.466 58.100 -0.115 0.000 1.068 22 Y CB 2.237 40.596 38.460 -0.169 0.000 1.249 22 Y HN 0.208 nan 8.280 nan 0.000 0.468 23 T N 3.476 117.948 114.554 -0.136 0.000 2.797 23 T HA 0.547 4.897 4.350 -0.000 0.000 0.279 23 T C -1.275 173.222 174.700 -0.339 0.000 0.991 23 T CA -0.554 61.478 62.100 -0.113 0.000 0.979 23 T CB 0.189 69.004 68.868 -0.090 0.000 0.943 23 T HN 0.223 nan 8.240 nan 0.000 0.444 24 F N 1.649 121.568 119.950 -0.051 0.000 2.482 24 F HA 0.479 5.006 4.527 -0.000 0.000 0.331 24 F C 0.245 175.886 175.800 -0.265 0.000 1.115 24 F CA -1.118 56.810 58.000 -0.121 0.000 0.955 24 F CB 1.291 40.241 39.000 -0.084 0.000 1.136 24 F HN 0.199 nan 8.300 nan 0.000 0.452 25 V N 4.716 124.439 119.914 -0.320 0.000 2.637 25 V HA 0.137 4.257 4.120 -0.000 0.000 0.296 25 V C -2.132 173.453 176.094 -0.849 0.000 1.046 25 V CA -1.412 60.471 62.300 -0.695 0.000 1.066 25 V CB 0.584 31.678 31.823 -1.215 0.000 0.968 25 V HN 0.484 nan 8.190 nan 0.000 0.483 26 P HA 0.179 nan 4.420 nan 0.000 0.280 26 P C -0.947 176.150 177.300 -0.337 0.000 1.300 26 P CA -0.144 62.754 63.100 -0.337 0.000 0.785 26 P CB 0.223 31.818 31.700 -0.175 0.000 0.874 27 W N 4.137 125.463 121.300 0.043 0.000 2.375 27 W HA 0.558 5.218 4.660 -0.000 0.000 0.336 27 W C -0.160 176.383 176.519 0.040 0.000 1.160 27 W CA -0.782 56.596 57.345 0.054 0.000 1.266 27 W CB 0.851 30.359 29.460 0.080 0.000 1.195 27 W HN 0.171 nan 8.180 nan 0.000 0.599 28 L N 3.066 124.516 121.223 0.379 0.000 2.401 28 L HA 0.491 4.831 4.340 -0.000 0.000 0.266 28 L C -1.005 175.966 176.870 0.169 0.000 0.991 28 L CA -1.068 53.897 54.840 0.208 0.000 0.818 28 L CB 1.507 43.663 42.059 0.163 0.000 1.321 28 L HN 0.340 nan 8.230 nan 0.000 0.413 29 L N 2.745 124.026 121.223 0.097 0.000 2.462 29 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 29 L C 1.026 177.933 176.870 0.062 0.000 1.166 29 L CA 1.129 55.993 54.840 0.040 0.000 0.880 29 L CB 1.115 43.186 42.059 0.019 0.000 1.142 29 L HN 0.859 nan 8.230 nan 0.000 0.473 30 S N 4.876 120.598 115.700 0.036 0.000 2.398 30 S HA 0.281 4.751 4.470 -0.000 0.000 0.220 30 S C -0.018 174.708 174.600 0.210 0.000 1.046 30 S CA 0.528 58.799 58.200 0.119 0.000 0.953 30 S CB -0.042 63.234 63.200 0.128 0.000 0.856 30 S HN 0.701 nan 8.310 nan 0.000 0.506 31 F N -0.027 119.930 119.950 0.010 0.000 2.746 31 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 31 F C -1.367 174.433 175.800 -0.001 0.000 1.135 31 F CA -1.169 56.836 58.000 0.008 0.000 0.954 31 F CB 0.997 40.003 39.000 0.010 0.000 1.276 31 F HN -0.039 nan 8.300 nan 0.000 0.440 32 K N 3.171 123.631 120.400 0.099 0.000 2.397 32 K HA 0.636 4.956 4.320 -0.000 0.000 0.253 32 K C -1.708 175.013 176.600 0.202 0.000 0.932 32 K CA -0.868 55.413 56.287 -0.010 0.000 0.795 32 K CB 2.145 34.630 32.500 -0.026 0.000 1.159 32 K HN 1.018 nan 8.250 nan 0.000 0.424 33 R N 2.998 123.613 120.500 0.192 0.000 2.502 33 R HA 0.460 4.800 4.340 -0.000 0.000 0.300 33 R C -0.490 175.882 176.300 0.121 0.000 0.984 33 R CA 0.353 56.577 56.100 0.208 0.000 0.882 33 R CB 1.399 31.892 30.300 0.323 0.000 1.180 33 R HN 0.933 nan 8.270 nan 0.000 0.444 34 G N 1.572 110.423 108.800 0.085 0.000 2.615 34 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.218 34 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.218 34 G C 0.142 175.072 174.900 0.049 0.000 1.339 34 G CA 0.002 45.141 45.100 0.064 0.000 0.884 34 G HN 0.794 nan 8.290 nan 0.000 0.559 35 S N -1.549 114.179 115.700 0.047 0.000 2.549 35 S HA 0.556 5.025 4.470 -0.000 0.000 0.225 35 S C 2.320 176.947 174.600 0.045 0.000 1.039 35 S CA 1.249 59.471 58.200 0.037 0.000 0.942 35 S CB 0.567 63.786 63.200 0.031 0.000 0.881 35 S HN 2.186 nan 8.310 nan 0.000 0.503 36 A N 1.550 124.416 122.820 0.076 0.000 2.024 36 A HA 0.321 4.640 4.320 -0.000 0.000 0.220 36 A C 0.781 178.419 177.584 0.090 0.000 1.164 36 A CA 0.800 52.913 52.037 0.125 0.000 0.643 36 A CB -0.466 18.665 19.000 0.218 0.000 0.806 36 A HN 0.580 nan 8.150 nan 0.000 0.451 37 L N -0.992 120.253 121.223 0.036 0.000 2.381 37 L HA 0.597 4.937 4.340 -0.000 0.000 0.268 37 L C -0.524 176.302 176.870 -0.074 0.000 0.997 37 L CA -0.509 54.299 54.840 -0.053 0.000 0.818 37 L CB 2.183 44.191 42.059 -0.085 0.000 1.310 37 L HN 0.179 nan 8.230 nan 0.000 0.416 38 E N 0.814 120.954 120.200 -0.101 0.000 2.393 38 E HA 0.347 4.696 4.350 -0.000 0.000 0.273 38 E C -1.495 175.041 176.600 -0.107 0.000 0.918 38 E CA -0.866 55.482 56.400 -0.086 0.000 0.773 38 E CB 2.869 32.534 29.700 -0.057 0.000 1.275 38 E HN 0.615 nan 8.360 nan 0.000 0.451 39 E N 1.758 121.907 120.200 -0.085 0.000 2.231 39 E HA 0.464 4.814 4.350 -0.000 0.000 0.277 39 E C -0.761 175.814 176.600 -0.041 0.000 0.999 39 E CA -0.838 55.519 56.400 -0.073 0.000 0.827 39 E CB 1.959 31.626 29.700 -0.055 0.000 1.101 39 E HN 0.157 nan 8.360 nan 0.000 0.393 40 K N 2.901 123.285 120.400 -0.028 0.000 2.656 40 K HA 0.076 4.396 4.320 -0.000 0.000 0.253 40 K C -1.097 175.500 176.600 -0.005 0.000 1.002 40 K CA -0.409 55.866 56.287 -0.020 0.000 0.880 40 K CB 0.989 33.468 32.500 -0.035 0.000 1.232 40 K HN 0.750 nan 8.250 nan 0.000 0.456 41 E N 3.273 123.473 120.200 0.001 0.000 2.228 41 E HA -0.358 3.992 4.350 -0.000 0.000 0.213 41 E C -0.311 176.303 176.600 0.023 0.000 1.282 41 E CA 0.880 57.279 56.400 -0.002 0.000 0.707 41 E CB -1.308 28.375 29.700 -0.028 0.000 1.150 41 E HN 0.954 nan 8.360 nan 0.000 0.362 42 N N -0.834 117.915 118.700 0.082 0.000 2.800 42 N HA -0.222 4.517 4.740 -0.000 0.000 0.250 42 N C -0.561 175.103 175.510 0.257 0.000 1.078 42 N CA 1.738 54.907 53.050 0.197 0.000 0.804 42 N CB -0.122 38.447 38.487 0.136 0.000 1.135 42 N HN 0.357 nan 8.380 nan 0.000 0.565 43 K N 0.050 120.525 120.400 0.126 0.000 2.409 43 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 43 K C -0.384 176.217 176.600 0.002 0.000 1.036 43 K CA -0.690 55.662 56.287 0.108 0.000 0.871 43 K CB 1.544 34.073 32.500 0.048 0.000 1.374 43 K HN 0.008 nan 8.250 nan 0.000 0.459 44 I N 2.565 123.103 120.570 -0.053 0.000 2.339 44 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 44 I C -0.948 175.069 176.117 -0.167 0.000 0.994 44 I CA -0.901 60.288 61.300 -0.185 0.000 1.191 44 I CB 1.173 38.950 38.000 -0.371 0.000 1.343 44 I HN 0.255 nan 8.210 nan 0.000 0.458 45 L N 8.576 129.709 121.223 -0.151 0.000 2.289 45 L HA 0.461 4.801 4.340 -0.000 0.000 0.285 45 L C -0.437 176.331 176.870 -0.170 0.000 1.049 45 L CA -0.215 54.542 54.840 -0.139 0.000 0.804 45 L CB 1.511 43.513 42.059 -0.095 0.000 1.195 45 L HN 0.275 nan 8.230 nan 0.000 0.428 46 V N 6.495 126.291 119.914 -0.197 0.000 2.461 46 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 46 V C 0.714 176.747 176.094 -0.102 0.000 1.047 46 V CA -0.477 61.693 62.300 -0.217 0.000 0.955 46 V CB 0.947 32.580 31.823 -0.317 0.000 0.988 46 V HN 0.779 nan 8.190 nan 0.000 0.471 47 K N 2.737 123.115 120.400 -0.038 0.000 2.360 47 K HA 0.344 4.664 4.320 -0.000 0.000 0.196 47 K C 0.135 176.755 176.600 0.034 0.000 1.049 47 K CA 0.193 56.477 56.287 -0.005 0.000 1.049 47 K CB 0.982 33.482 32.500 0.001 0.000 0.881 47 K HN 0.697 nan 8.250 nan 0.000 0.542 48 E N 1.071 121.326 120.200 0.092 0.000 2.278 48 E HA 0.107 4.456 4.350 -0.000 0.000 0.272 48 E C -0.885 175.834 176.600 0.199 0.000 0.890 48 E CA -0.434 56.038 56.400 0.121 0.000 0.770 48 E CB 2.089 31.862 29.700 0.122 0.000 1.212 48 E HN 0.026 nan 8.360 nan 0.000 0.415 49 T N 0.366 114.994 114.554 0.123 0.000 2.898 49 T HA 0.691 5.041 4.350 -0.000 0.000 0.301 49 T C 0.555 175.331 174.700 0.127 0.000 1.049 49 T CA 0.438 62.621 62.100 0.138 0.000 1.095 49 T CB 1.169 70.067 68.868 0.051 0.000 0.976 49 T HN 0.682 nan 8.240 nan 0.000 0.539 50 G N 1.118 109.995 108.800 0.129 0.000 2.344 50 G HA2 0.340 4.300 3.960 -0.000 0.000 0.282 50 G HA3 0.340 4.300 3.960 -0.000 0.000 0.282 50 G C -2.080 172.700 174.900 -0.201 0.000 1.281 50 G CA -1.047 44.010 45.100 -0.072 0.000 0.877 50 G HN 0.712 nan 8.290 nan 0.000 0.494 51 Y N -0.061 120.132 120.300 -0.179 0.000 2.328 51 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 51 Y C -0.256 175.496 175.900 -0.247 0.000 1.008 51 Y CA -0.192 57.878 58.100 -0.049 0.000 1.129 51 Y CB 1.483 39.939 38.460 -0.006 0.000 1.185 51 Y HN 0.361 nan 8.280 nan 0.000 0.476 52 F N 3.041 123.114 119.950 0.205 0.000 2.546 52 F HA 0.390 4.917 4.527 -0.000 0.000 0.320 52 F C -0.752 175.207 175.800 0.264 0.000 1.076 52 F CA -1.395 56.720 58.000 0.192 0.000 0.928 52 F CB 1.268 40.321 39.000 0.087 0.000 1.189 52 F HN 0.278 nan 8.300 nan 0.000 0.465 53 F N 4.369 124.503 119.950 0.308 0.000 2.405 53 F HA 0.693 5.220 4.527 -0.000 0.000 0.355 53 F C -0.860 175.103 175.800 0.272 0.000 1.121 53 F CA -1.043 57.105 58.000 0.247 0.000 1.112 53 F CB 0.285 39.404 39.000 0.200 0.000 1.126 53 F HN 0.255 nan 8.300 nan 0.000 0.481 54 I N 8.011 128.375 120.570 -0.344 0.000 2.433 54 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 54 I C -1.181 174.654 176.117 -0.469 0.000 1.001 54 I CA -1.007 60.119 61.300 -0.291 0.000 1.119 54 I CB 1.589 39.602 38.000 0.022 0.000 1.289 54 I HN 0.627 nan 8.210 nan 0.000 0.438 55 Y N 3.213 123.297 120.300 -0.359 0.000 2.615 55 Y HA 0.968 5.518 4.550 -0.000 0.000 0.341 55 Y C -0.439 175.443 175.900 -0.029 0.000 1.089 55 Y CA -1.268 56.633 58.100 -0.331 0.000 1.049 55 Y CB 1.878 40.186 38.460 -0.254 0.000 1.296 55 Y HN 0.620 nan 8.280 nan 0.000 0.470 56 G N 0.993 109.769 108.800 -0.040 0.000 2.702 56 G HA2 0.487 4.447 3.960 -0.000 0.000 0.296 56 G HA3 0.487 4.447 3.960 -0.000 0.000 0.296 56 G C -2.607 172.207 174.900 -0.143 0.000 1.463 56 G CA -0.962 44.148 45.100 0.017 0.000 0.890 56 G HN 0.876 nan 8.290 nan 0.000 0.534 57 Q N 0.096 119.665 119.800 -0.384 0.000 2.345 57 Q HA 0.727 5.067 4.340 -0.000 0.000 0.275 57 Q C -1.822 173.884 176.000 -0.490 0.000 1.063 57 Q CA -0.746 54.815 55.803 -0.403 0.000 0.819 57 Q CB 3.015 31.374 28.738 -0.632 0.000 1.356 57 Q HN 0.550 nan 8.270 nan 0.000 0.418 58 V N 3.442 123.137 119.914 -0.365 0.000 2.808 58 V HA 0.416 4.536 4.120 -0.000 0.000 0.308 58 V C -0.884 174.935 176.094 -0.458 0.000 1.099 58 V CA -0.827 61.163 62.300 -0.517 0.000 0.920 58 V CB 2.032 33.356 31.823 -0.831 0.000 1.014 58 V HN 0.804 nan 8.190 nan 0.000 0.425 59 L N 4.718 125.687 121.223 -0.423 0.000 2.262 59 L HA 0.563 4.903 4.340 -0.000 0.000 0.288 59 L C -1.317 175.324 176.870 -0.382 0.000 1.035 59 L CA -0.384 54.303 54.840 -0.255 0.000 0.820 59 L CB 0.663 42.657 42.059 -0.108 0.000 1.204 59 L HN 0.645 nan 8.230 nan 0.000 0.424 60 Y N 2.166 122.459 120.300 -0.011 0.000 2.313 60 Y HA 0.235 4.785 4.550 -0.000 0.000 0.332 60 Y C 1.211 177.101 175.900 -0.015 0.000 1.071 60 Y CA -0.429 57.658 58.100 -0.022 0.000 1.169 60 Y CB 1.627 40.074 38.460 -0.023 0.000 1.192 60 Y HN 0.562 nan 8.280 nan 0.000 0.487 61 T N -2.034 112.581 114.554 0.102 0.000 3.442 61 T HA 0.147 4.497 4.350 -0.000 0.000 0.295 61 T C -0.738 173.996 174.700 0.057 0.000 1.007 61 T CA -0.593 61.543 62.100 0.060 0.000 0.962 61 T CB -0.192 68.689 68.868 0.021 0.000 1.187 61 T HN 0.488 nan 8.240 nan 0.000 0.490 62 D N 2.196 122.646 120.400 0.085 0.000 2.217 62 D HA 0.240 4.880 4.640 -0.000 0.000 0.243 62 D C 0.624 176.942 176.300 0.030 0.000 1.054 62 D CA -0.621 53.410 54.000 0.052 0.000 0.838 62 D CB 1.910 42.748 40.800 0.065 0.000 1.162 62 D HN 0.445 nan 8.370 nan 0.000 0.472 63 K N 1.241 121.655 120.400 0.023 0.000 2.520 63 K HA 0.115 4.435 4.320 -0.000 0.000 0.205 63 K C 0.337 176.957 176.600 0.033 0.000 1.035 63 K CA -0.230 56.072 56.287 0.025 0.000 1.188 63 K CB -0.217 32.300 32.500 0.028 0.000 0.894 63 K HN 0.072 nan 8.250 nan 0.000 0.497 64 T N 2.115 116.675 114.554 0.009 0.000 3.650 64 T HA -0.109 4.241 4.350 -0.000 0.000 0.254 64 T C 0.109 174.848 174.700 0.065 0.000 1.130 64 T CA 0.720 62.840 62.100 0.033 0.000 0.984 64 T CB -1.236 67.615 68.868 -0.029 0.000 1.039 64 T HN 0.699 nan 8.240 nan 0.000 0.586 65 Y N -1.447 118.828 120.300 -0.042 0.000 3.049 65 Y HA -0.405 4.145 4.550 -0.000 0.000 0.478 65 Y C -0.081 175.782 175.900 -0.062 0.000 1.177 65 Y CA 0.810 58.883 58.100 -0.044 0.000 2.663 65 Y CB -1.686 36.750 38.460 -0.040 0.000 0.854 65 Y HN 0.458 nan 8.280 nan 0.000 0.525 66 A N 1.709 123.958 122.820 -0.951 0.000 2.456 66 A HA 0.747 5.067 4.320 -0.000 0.000 0.288 66 A C -0.631 176.581 177.584 -0.619 0.000 1.042 66 A CA -0.327 51.198 52.037 -0.853 0.000 0.738 66 A CB 1.109 19.368 19.000 -1.235 0.000 1.266 66 A HN 0.334 nan 8.150 nan 0.000 0.407 67 M N 1.022 120.303 119.600 -0.532 0.000 2.690 67 M HA 0.882 5.362 4.480 -0.000 0.000 0.302 67 M C 0.343 176.177 176.300 -0.777 0.000 1.234 67 M CA -0.179 54.712 55.300 -0.682 0.000 0.853 67 M CB 1.864 33.936 32.600 -0.880 0.000 1.748 67 M HN 1.546 nan 8.290 nan 0.000 0.469 68 G N 0.325 108.637 108.800 -0.815 0.000 2.313 68 G HA2 0.483 4.443 3.960 -0.000 0.000 0.296 68 G HA3 0.483 4.443 3.960 -0.000 0.000 0.296 68 G C -1.857 173.040 174.900 -0.006 0.000 1.356 68 G CA -0.770 44.084 45.100 -0.411 0.000 0.833 68 G HN 1.041 nan 8.290 nan 0.000 0.552 69 H N -1.583 117.495 119.070 0.014 0.000 2.949 69 H HA 0.806 5.362 4.556 -0.000 0.000 0.356 69 H C -1.388 173.934 175.328 -0.010 0.000 1.212 69 H CA -1.075 54.984 56.048 0.020 0.000 1.136 69 H CB 1.592 31.388 29.762 0.057 0.000 1.869 69 H HN 0.596 nan 8.280 nan 0.000 0.556 70 L N 1.430 122.702 121.223 0.081 0.000 2.386 70 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 70 L C -0.297 176.595 176.870 0.036 0.000 0.993 70 L CA -0.908 53.945 54.840 0.021 0.000 0.819 70 L CB 2.414 44.485 42.059 0.021 0.000 1.294 70 L HN 0.426 nan 8.230 nan 0.000 0.414 71 I N 2.646 123.245 120.570 0.047 0.000 2.312 71 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 71 I C -0.309 175.816 176.117 0.013 0.000 1.008 71 I CA -0.216 61.124 61.300 0.066 0.000 1.226 71 I CB 1.412 39.554 38.000 0.237 0.000 1.371 71 I HN 0.650 nan 8.210 nan 0.000 0.468 72 Q N 5.996 125.807 119.800 0.018 0.000 2.351 72 Q HA 0.589 4.929 4.340 -0.000 0.000 0.273 72 Q C -0.638 175.357 176.000 -0.008 0.000 1.077 72 Q CA -1.016 54.778 55.803 -0.016 0.000 0.843 72 Q CB 3.114 31.844 28.738 -0.013 0.000 1.367 72 Q HN 0.480 nan 8.270 nan 0.000 0.449 73 R N 1.295 121.768 120.500 -0.046 0.000 2.437 73 R HA 0.327 4.667 4.340 -0.000 0.000 0.310 73 R C -1.164 175.106 176.300 -0.049 0.000 0.955 73 R CA -0.525 55.544 56.100 -0.053 0.000 0.851 73 R CB 0.997 31.252 30.300 -0.075 0.000 1.161 73 R HN 0.478 nan 8.270 nan 0.000 0.446 74 K N 4.158 124.527 120.400 -0.051 0.000 2.292 74 K HA 0.202 4.522 4.320 -0.000 0.000 0.270 74 K C -0.583 175.982 176.600 -0.059 0.000 1.062 74 K CA -0.415 55.841 56.287 -0.051 0.000 0.916 74 K CB 1.442 33.911 32.500 -0.051 0.000 1.166 74 K HN 0.373 nan 8.250 nan 0.000 0.458 75 K N 1.756 122.129 120.400 -0.045 0.000 2.412 75 K HA -0.000 4.319 4.320 -0.000 0.000 0.281 75 K C 1.207 177.775 176.600 -0.053 0.000 1.027 75 K CA -0.305 55.957 56.287 -0.041 0.000 0.989 75 K CB 0.889 33.391 32.500 0.003 0.000 0.935 75 K HN 0.283 nan 8.250 nan 0.000 0.475 76 V N 1.249 121.100 119.914 -0.105 0.000 2.591 76 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 76 V C 0.634 176.739 176.094 0.018 0.000 1.053 76 V CA 0.905 63.135 62.300 -0.116 0.000 1.068 76 V CB -0.785 30.863 31.823 -0.290 0.000 0.689 76 V HN 0.676 nan 8.190 nan 0.000 0.462 77 H N -0.461 118.576 119.070 -0.054 0.000 2.481 77 H HA 0.697 5.253 4.556 -0.000 0.000 0.333 77 H C -1.127 174.122 175.328 -0.133 0.000 1.066 77 H CA -0.798 55.174 56.048 -0.126 0.000 1.209 77 H CB 2.099 31.839 29.762 -0.038 0.000 1.445 77 H HN 0.088 nan 8.280 nan 0.000 0.488 78 V N 4.188 123.989 119.914 -0.189 0.000 2.735 78 V HA 0.351 4.471 4.120 -0.000 0.000 0.310 78 V C -0.819 175.035 176.094 -0.401 0.000 1.061 78 V CA -0.850 61.370 62.300 -0.133 0.000 0.913 78 V CB 1.539 33.319 31.823 -0.071 0.000 1.005 78 V HN 0.533 nan 8.190 nan 0.000 0.428 79 F N 1.474 121.431 119.950 0.013 0.000 2.546 79 F HA 0.777 5.304 4.527 -0.000 0.000 0.320 79 F C 1.187 176.987 175.800 0.000 0.000 1.076 79 F CA 0.441 58.442 58.000 0.001 0.000 0.928 79 F CB 1.826 40.828 39.000 0.002 0.000 1.189 79 F HN 0.840 nan 8.300 nan 0.000 0.465 80 G N 2.252 111.150 108.800 0.162 0.000 2.702 80 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.342 80 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.342 80 G C 0.558 175.493 174.900 0.058 0.000 1.258 80 G CA 0.962 46.119 45.100 0.094 0.000 0.990 80 G HN 0.886 nan 8.290 nan 0.000 0.548 81 D N 1.703 122.136 120.400 0.055 0.000 2.427 81 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 81 D C 0.622 176.946 176.300 0.039 0.000 1.157 81 D CA 0.309 54.331 54.000 0.037 0.000 0.828 81 D CB -0.307 40.510 40.800 0.028 0.000 0.974 81 D HN 0.699 nan 8.370 nan 0.000 0.498 82 E N 0.005 120.241 120.200 0.060 0.000 2.422 82 E HA 0.169 4.519 4.350 -0.000 0.000 0.260 82 E C -0.397 176.224 176.600 0.034 0.000 1.108 82 E CA -0.509 55.925 56.400 0.058 0.000 0.943 82 E CB 0.927 30.686 29.700 0.098 0.000 0.961 82 E HN 0.087 nan 8.360 nan 0.000 0.443 83 L N 1.565 122.803 121.223 0.024 0.000 2.312 83 L HA 0.044 4.384 4.340 -0.000 0.000 0.281 83 L C 1.255 178.129 176.870 0.008 0.000 1.070 83 L CA 0.485 55.331 54.840 0.010 0.000 0.805 83 L CB 1.506 43.567 42.059 0.004 0.000 1.174 83 L HN 0.591 nan 8.230 nan 0.000 0.434 84 S N 2.451 118.149 115.700 -0.003 0.000 2.527 84 S HA 0.125 4.595 4.470 -0.000 0.000 0.222 84 S C 0.471 175.059 174.600 -0.020 0.000 0.985 84 S CA 0.003 58.198 58.200 -0.009 0.000 0.921 84 S CB 0.127 63.316 63.200 -0.018 0.000 0.772 84 S HN 0.373 nan 8.310 nan 0.000 0.529 85 L N 3.005 124.215 121.223 -0.022 0.000 2.294 85 L HA 0.591 4.930 4.340 -0.000 0.000 0.283 85 L C -1.373 175.478 176.870 -0.032 0.000 1.015 85 L CA -0.454 54.367 54.840 -0.032 0.000 0.831 85 L CB 1.406 43.443 42.059 -0.037 0.000 1.217 85 L HN 0.051 nan 8.230 nan 0.000 0.420 86 V N 3.713 123.601 119.914 -0.043 0.000 2.459 86 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 86 V C 0.489 176.534 176.094 -0.082 0.000 1.029 86 V CA -0.580 61.686 62.300 -0.057 0.000 0.874 86 V CB 1.981 33.766 31.823 -0.063 0.000 0.985 86 V HN 0.819 nan 8.190 nan 0.000 0.438 87 T N 5.259 119.761 114.554 -0.085 0.000 2.738 87 T HA 0.340 4.690 4.350 -0.000 0.000 0.298 87 T C 0.859 175.438 174.700 -0.201 0.000 0.962 87 T CA -0.486 61.550 62.100 -0.107 0.000 0.972 87 T CB 0.480 69.314 68.868 -0.058 0.000 0.928 87 T HN 0.278 nan 8.240 nan 0.000 0.474 88 L N 4.518 125.535 121.223 -0.344 0.000 1.988 88 L HA 0.370 4.710 4.340 -0.000 0.000 0.207 88 L C 0.393 176.671 176.870 -0.987 0.000 1.071 88 L CA 1.532 55.902 54.840 -0.783 0.000 0.744 88 L CB -0.788 40.619 42.059 -1.088 0.000 0.893 88 L HN 0.726 nan 8.230 nan 0.000 0.433 89 F N -1.209 118.732 119.950 -0.015 0.000 2.565 89 F HA 0.597 5.124 4.527 -0.000 0.000 0.313 89 F C 0.215 175.972 175.800 -0.071 0.000 1.091 89 F CA -1.052 56.926 58.000 -0.037 0.000 0.915 89 F CB 1.462 40.435 39.000 -0.044 0.000 1.208 89 F HN -0.102 nan 8.300 nan 0.000 0.453 90 R N 1.342 121.882 120.500 0.067 0.000 2.698 90 R HA 0.909 5.249 4.340 -0.000 0.000 0.275 90 R C -1.702 174.536 176.300 -0.104 0.000 1.001 90 R CA -0.690 55.375 56.100 -0.058 0.000 0.896 90 R CB 1.785 32.053 30.300 -0.053 0.000 1.218 90 R HN 0.960 nan 8.270 nan 0.000 0.462 91 c N 1.071 119.534 118.600 -0.228 0.000 3.080 91 c HA 0.867 5.437 4.570 -0.000 0.000 0.307 91 c C -0.563 173.408 174.090 -0.199 0.000 1.311 91 c CA -0.931 55.285 56.329 -0.188 0.000 1.533 91 c CB 0.753 43.157 42.510 -0.177 0.000 1.970 91 c HN 0.883 nan 8.230 nan 0.000 0.467 92 I N 1.252 121.734 120.570 -0.146 0.000 2.686 92 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 92 I C -1.123 174.910 176.117 -0.140 0.000 1.114 92 I CA -0.373 60.820 61.300 -0.179 0.000 1.038 92 I CB 2.095 40.000 38.000 -0.158 0.000 1.238 92 I HN 0.612 nan 8.210 nan 0.000 0.420 93 Q N 4.017 123.702 119.800 -0.192 0.000 2.285 93 Q HA 0.423 4.763 4.340 -0.000 0.000 0.269 93 Q C -1.175 174.730 176.000 -0.158 0.000 1.030 93 Q CA -0.754 54.974 55.803 -0.124 0.000 0.788 93 Q CB 2.756 31.451 28.738 -0.073 0.000 1.266 93 Q HN 0.501 nan 8.270 nan 0.000 0.438 94 N N 2.317 120.962 118.700 -0.092 0.000 2.518 94 N HA 0.275 5.015 4.740 -0.000 0.000 0.266 94 N C -0.292 175.186 175.510 -0.054 0.000 1.196 94 N CA 0.187 53.191 53.050 -0.075 0.000 0.947 94 N CB 0.684 39.169 38.487 -0.005 0.000 1.098 94 N HN 0.387 nan 8.380 nan 0.000 0.450 95 M N 2.025 121.597 119.600 -0.048 0.000 2.436 95 M HA 0.493 4.973 4.480 -0.000 0.000 0.331 95 M C -2.171 174.143 176.300 0.022 0.000 1.135 95 M CA -2.271 53.020 55.300 -0.015 0.000 0.987 95 M CB 0.833 33.412 32.600 -0.034 0.000 1.687 95 M HN 0.191 nan 8.290 nan 0.000 0.445 96 P HA 0.347 nan 4.420 nan 0.000 0.278 96 P C 0.227 177.545 177.300 0.031 0.000 1.258 96 P CA -0.349 62.769 63.100 0.030 0.000 0.811 96 P CB 1.155 32.871 31.700 0.026 0.000 1.063 97 E N -0.398 119.819 120.200 0.029 0.000 2.170 97 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 97 E C 1.404 178.017 176.600 0.022 0.000 0.981 97 E CA 1.467 57.883 56.400 0.027 0.000 0.830 97 E CB -0.248 29.465 29.700 0.022 0.000 0.775 97 E HN 0.628 nan 8.360 nan 0.000 0.470 98 T N -1.190 113.376 114.554 0.020 0.000 2.673 98 T HA -0.013 4.337 4.350 -0.000 0.000 0.248 98 T C 0.960 175.672 174.700 0.019 0.000 1.080 98 T CA 0.521 62.632 62.100 0.018 0.000 1.203 98 T CB -0.207 68.670 68.868 0.016 0.000 0.893 98 T HN 0.048 nan 8.240 nan 0.000 0.404 99 L N 2.753 123.989 121.223 0.021 0.000 2.506 99 L HA 0.421 4.761 4.340 -0.000 0.000 0.247 99 L C -2.704 174.182 176.870 0.028 0.000 1.141 99 L CA -2.189 52.664 54.840 0.022 0.000 0.973 99 L CB 1.125 43.196 42.059 0.020 0.000 1.319 99 L HN 0.157 nan 8.230 nan 0.000 0.455 100 P HA -0.021 nan 4.420 nan 0.000 0.255 100 P C -0.636 176.693 177.300 0.048 0.000 1.173 100 P CA 0.501 63.625 63.100 0.040 0.000 0.780 100 P CB 0.212 31.937 31.700 0.041 0.000 0.758 101 N N 3.197 121.929 118.700 0.054 0.000 2.751 101 N HA 0.152 4.892 4.740 -0.000 0.000 0.238 101 N C -1.296 174.257 175.510 0.071 0.000 1.351 101 N CA -0.316 52.768 53.050 0.057 0.000 0.751 101 N CB 0.534 39.046 38.487 0.042 0.000 1.342 101 N HN 0.277 nan 8.380 nan 0.000 0.540 102 N N 0.768 119.532 118.700 0.107 0.000 2.352 102 N HA 0.302 5.041 4.740 -0.000 0.000 0.291 102 N C -0.658 174.966 175.510 0.190 0.000 1.040 102 N CA -0.300 52.827 53.050 0.128 0.000 0.864 102 N CB 2.121 40.676 38.487 0.113 0.000 1.440 102 N HN 0.300 nan 8.380 nan 0.000 0.483 103 S N -0.047 115.743 115.700 0.151 0.000 2.509 103 S HA 0.597 5.066 4.470 -0.000 0.000 0.297 103 S C -0.237 174.488 174.600 0.208 0.000 1.118 103 S CA -0.744 57.547 58.200 0.152 0.000 1.074 103 S CB 1.511 64.764 63.200 0.088 0.000 1.038 103 S HN 0.582 nan 8.310 nan 0.000 0.498 104 c N 4.251 123.023 118.600 0.286 0.000 2.396 104 c HA 0.728 5.298 4.570 -0.000 0.000 0.321 104 c C -1.038 173.246 174.090 0.324 0.000 1.233 104 c CA -0.703 55.793 56.329 0.278 0.000 1.440 104 c CB -0.190 42.463 42.510 0.237 0.000 2.110 104 c HN 0.986 nan 8.230 nan 0.000 0.473 105 Y N 4.493 124.874 120.300 0.136 0.000 2.409 105 Y HA 0.689 5.239 4.550 -0.000 0.000 0.339 105 Y C -0.073 175.892 175.900 0.108 0.000 1.033 105 Y CA 0.144 58.325 58.100 0.134 0.000 1.094 105 Y CB 1.554 40.092 38.460 0.130 0.000 1.210 105 Y HN 0.777 nan 8.280 nan 0.000 0.456 106 S N 3.757 119.201 115.700 -0.427 0.000 2.541 106 S HA 0.916 5.386 4.470 -0.000 0.000 0.271 106 S C -1.713 172.566 174.600 -0.535 0.000 1.133 106 S CA -0.021 58.007 58.200 -0.288 0.000 0.876 106 S CB 1.167 64.284 63.200 -0.138 0.000 1.105 106 S HN 1.238 nan 8.310 nan 0.000 0.470 107 A N 1.793 124.353 122.820 -0.433 0.000 2.612 107 A HA 0.984 5.304 4.320 -0.000 0.000 0.293 107 A C -0.153 176.906 177.584 -0.875 0.000 1.075 107 A CA -0.144 51.514 52.037 -0.631 0.000 0.680 107 A CB 1.059 19.830 19.000 -0.381 0.000 1.279 107 A HN 1.669 nan 8.150 nan 0.000 0.411 108 G N -0.679 107.382 108.800 -1.232 0.000 2.548 108 G HA2 0.583 4.542 3.960 -0.000 0.000 0.301 108 G HA3 0.583 4.542 3.960 -0.000 0.000 0.301 108 G C -1.648 173.139 174.900 -0.188 0.000 1.349 108 G CA -0.529 44.031 45.100 -0.900 0.000 0.792 108 G HN 0.820 nan 8.290 nan 0.000 0.481 109 I N 0.434 121.161 120.570 0.262 0.000 2.493 109 I HA 0.730 4.899 4.170 -0.000 0.000 0.298 109 I C 0.306 176.707 176.117 0.473 0.000 0.998 109 I CA -0.795 60.744 61.300 0.398 0.000 1.137 109 I CB 2.038 40.255 38.000 0.362 0.000 1.310 109 I HN 0.809 nan 8.210 nan 0.000 0.445 110 A N 4.747 127.816 122.820 0.415 0.000 2.594 110 A HA 0.585 4.905 4.320 -0.000 0.000 0.295 110 A C -1.193 176.505 177.584 0.191 0.000 1.071 110 A CA -0.769 51.440 52.037 0.286 0.000 0.685 110 A CB 1.780 20.892 19.000 0.188 0.000 1.285 110 A HN 0.689 nan 8.150 nan 0.000 0.405 111 K N 1.547 121.946 120.400 -0.002 0.000 2.201 111 K HA 0.709 5.029 4.320 -0.000 0.000 0.278 111 K C -1.274 175.277 176.600 -0.080 0.000 1.027 111 K CA -0.214 55.907 56.287 -0.277 0.000 0.909 111 K CB 0.399 32.590 32.500 -0.515 0.000 1.062 111 K HN 0.606 nan 8.250 nan 0.000 0.465 112 L N 2.937 124.167 121.223 0.010 0.000 2.333 112 L HA 0.505 4.845 4.340 -0.000 0.000 0.263 112 L C -0.368 176.499 176.870 -0.006 0.000 1.014 112 L CA -1.031 53.789 54.840 -0.033 0.000 0.820 112 L CB 2.209 44.152 42.059 -0.193 0.000 1.352 112 L HN 0.702 nan 8.230 nan 0.000 0.421 113 E N 0.249 120.409 120.200 -0.068 0.000 2.263 113 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 113 E C -1.148 175.392 176.600 -0.100 0.000 0.923 113 E CA -0.958 55.402 56.400 -0.065 0.000 0.802 113 E CB 2.003 31.637 29.700 -0.110 0.000 1.228 113 E HN 0.450 nan 8.360 nan 0.000 0.417 114 E N 0.137 120.294 120.200 -0.072 0.000 2.652 114 E HA -0.016 4.334 4.350 -0.000 0.000 0.255 114 E C 0.633 177.153 176.600 -0.133 0.000 0.952 114 E CA 1.253 57.609 56.400 -0.074 0.000 0.947 114 E CB 0.262 29.937 29.700 -0.042 0.000 0.912 114 E HN 0.850 nan 8.360 nan 0.000 0.489 115 G N 3.800 112.529 108.800 -0.118 0.000 2.234 115 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 115 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 115 G C 0.046 174.865 174.900 -0.134 0.000 0.997 115 G CA -0.023 45.002 45.100 -0.124 0.000 0.623 115 G HN 0.569 nan 8.290 nan 0.000 0.514 116 D N 1.636 121.943 120.400 -0.154 0.000 2.382 116 D HA 0.516 5.156 4.640 -0.000 0.000 0.240 116 D C 0.628 176.841 176.300 -0.144 0.000 1.146 116 D CA 0.531 54.444 54.000 -0.146 0.000 0.897 116 D CB 0.684 41.388 40.800 -0.160 0.000 1.197 116 D HN 0.582 nan 8.370 nan 0.000 0.432 117 E N 0.420 120.551 120.200 -0.115 0.000 2.288 117 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 117 E C -0.652 175.906 176.600 -0.070 0.000 0.885 117 E CA -0.752 55.590 56.400 -0.098 0.000 0.767 117 E CB 2.058 31.718 29.700 -0.067 0.000 1.220 117 E HN 0.197 nan 8.360 nan 0.000 0.427 118 L N 2.265 123.459 121.223 -0.048 0.000 2.346 118 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 118 L C -0.382 176.618 176.870 0.217 0.000 1.007 118 L CA -0.639 54.234 54.840 0.055 0.000 0.818 118 L CB 1.631 43.687 42.059 -0.006 0.000 1.284 118 L HN 0.558 nan 8.230 nan 0.000 0.424 119 Q N 2.517 122.467 119.800 0.250 0.000 2.462 119 Q HA 0.569 4.909 4.340 -0.000 0.000 0.285 119 Q C -1.879 174.096 176.000 -0.042 0.000 1.035 119 Q CA -0.968 54.966 55.803 0.219 0.000 0.799 119 Q CB 2.779 31.631 28.738 0.191 0.000 1.452 119 Q HN 0.386 nan 8.270 nan 0.000 0.404 120 L N 1.801 122.894 121.223 -0.216 0.000 2.298 120 L HA 0.856 5.196 4.340 -0.000 0.000 0.284 120 L C -1.440 175.382 176.870 -0.080 0.000 1.013 120 L CA -0.123 54.510 54.840 -0.345 0.000 0.824 120 L CB 0.746 42.426 42.059 -0.632 0.000 1.221 120 L HN 0.934 nan 8.230 nan 0.000 0.418 121 A N 6.188 128.941 122.820 -0.112 0.000 2.374 121 A HA 0.816 5.135 4.320 -0.000 0.000 0.317 121 A C -0.832 176.674 177.584 -0.130 0.000 1.094 121 A CA -0.556 51.291 52.037 -0.316 0.000 0.765 121 A CB 1.184 20.000 19.000 -0.308 0.000 1.268 121 A HN 0.658 nan 8.150 nan 0.000 0.438 122 I N 2.491 122.938 120.570 -0.205 0.000 2.382 122 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 122 I C -2.238 173.804 176.117 -0.127 0.000 1.007 122 I CA -2.032 59.228 61.300 -0.066 0.000 1.142 122 I CB 2.427 40.406 38.000 -0.034 0.000 1.289 122 I HN 0.356 nan 8.210 nan 0.000 0.453 123 P HA 0.137 nan 4.420 nan 0.000 0.232 123 P C -0.752 176.318 177.300 -0.383 0.000 1.738 123 P CA 0.222 63.019 63.100 -0.505 0.000 0.948 123 P CB -0.145 31.348 31.700 -0.344 0.000 1.943 124 R N 0.424 120.751 120.500 -0.289 0.000 2.604 124 R HA 0.175 4.515 4.340 -0.000 0.000 0.270 124 R C 0.840 177.062 176.300 -0.131 0.000 1.052 124 R CA -0.718 55.271 56.100 -0.185 0.000 0.902 124 R CB 1.506 31.730 30.300 -0.126 0.000 1.233 124 R HN 0.016 nan 8.270 nan 0.000 0.455 125 E N 1.415 121.558 120.200 -0.095 0.000 2.035 125 E HA -0.202 4.148 4.350 -0.000 0.000 0.204 125 E C -0.124 176.459 176.600 -0.029 0.000 1.025 125 E CA 1.779 58.148 56.400 -0.051 0.000 0.835 125 E CB 0.076 29.755 29.700 -0.035 0.000 0.764 125 E HN 0.460 nan 8.360 nan 0.000 0.457 126 N N -0.563 118.121 118.700 -0.027 0.000 2.765 126 N HA 0.299 5.039 4.740 -0.000 0.000 0.277 126 N C -1.376 174.124 175.510 -0.017 0.000 1.750 126 N CA -0.039 53.000 53.050 -0.018 0.000 0.827 126 N CB 1.549 40.030 38.487 -0.011 0.000 1.200 126 N HN 0.110 nan 8.380 nan 0.000 0.494 127 A N 1.122 123.930 122.820 -0.021 0.000 2.580 127 A HA -0.033 4.287 4.320 -0.000 0.000 0.244 127 A C 0.281 177.868 177.584 0.005 0.000 1.045 127 A CA 0.396 52.437 52.037 0.005 0.000 0.761 127 A CB 0.186 19.200 19.000 0.023 0.000 0.962 127 A HN 0.341 nan 8.150 nan 0.000 0.512 128 Q N 1.476 121.292 119.800 0.027 0.000 2.361 128 Q HA 0.469 4.809 4.340 -0.000 0.000 0.250 128 Q C -0.882 175.124 176.000 0.010 0.000 1.023 128 Q CA 0.284 56.095 55.803 0.012 0.000 0.915 128 Q CB 0.704 29.455 28.738 0.021 0.000 1.238 128 Q HN 0.600 nan 8.270 nan 0.000 0.451 129 I N 0.358 120.897 120.570 -0.053 0.000 2.892 129 I HA 0.262 4.432 4.170 -0.000 0.000 0.306 129 I C -0.136 175.908 176.117 -0.121 0.000 1.078 129 I CA -0.487 60.731 61.300 -0.136 0.000 1.032 129 I CB 2.293 40.167 38.000 -0.212 0.000 1.229 129 I HN 0.340 nan 8.210 nan 0.000 0.435 130 S N 3.722 119.337 115.700 -0.142 0.000 2.525 130 S HA 0.452 4.922 4.470 -0.000 0.000 0.278 130 S C -0.035 174.506 174.600 -0.098 0.000 1.234 130 S CA -0.309 57.837 58.200 -0.089 0.000 1.058 130 S CB 0.455 63.620 63.200 -0.060 0.000 0.983 130 S HN 0.435 nan 8.310 nan 0.000 0.495 131 L N 4.072 125.256 121.223 -0.065 0.000 2.848 131 L HA 0.447 4.787 4.340 -0.000 0.000 0.240 131 L C -0.180 176.691 176.870 0.002 0.000 1.232 131 L CA 0.123 54.928 54.840 -0.059 0.000 1.031 131 L CB -0.236 41.781 42.059 -0.070 0.000 1.338 131 L HN 0.566 nan 8.230 nan 0.000 0.509 132 D N -0.555 119.860 120.400 0.024 0.000 2.350 132 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 132 D C 1.424 177.798 176.300 0.123 0.000 1.119 132 D CA 0.337 54.375 54.000 0.063 0.000 0.886 132 D CB 1.736 42.570 40.800 0.058 0.000 1.195 132 D HN 0.177 nan 8.370 nan 0.000 0.437 133 G N 1.857 110.740 108.800 0.140 0.000 2.470 133 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 133 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 133 G C 0.945 175.996 174.900 0.252 0.000 1.121 133 G CA 0.554 45.776 45.100 0.202 0.000 0.766 133 G HN 0.552 nan 8.290 nan 0.000 0.553 134 D N 0.409 120.930 120.400 0.202 0.000 2.348 134 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 134 D C 2.214 178.726 176.300 0.354 0.000 0.998 134 D CA 1.007 55.137 54.000 0.216 0.000 0.873 134 D CB -0.254 40.619 40.800 0.123 0.000 0.925 134 D HN 0.444 nan 8.370 nan 0.000 0.524 135 V N -2.062 118.036 119.914 0.306 0.000 3.455 135 V HA 0.276 4.396 4.120 -0.000 0.000 0.250 135 V C 0.846 176.996 176.094 0.093 0.000 1.230 135 V CA 0.793 63.231 62.300 0.230 0.000 1.105 135 V CB -0.073 31.808 31.823 0.097 0.000 0.850 135 V HN 0.263 nan 8.190 nan 0.000 0.461 136 T N 0.978 115.611 114.554 0.132 0.000 2.847 136 T HA 0.759 5.109 4.350 -0.000 0.000 0.291 136 T C -0.968 173.911 174.700 0.298 0.000 0.998 136 T CA -0.477 61.605 62.100 -0.031 0.000 0.967 136 T CB 1.200 70.001 68.868 -0.112 0.000 0.954 136 T HN 0.692 nan 8.240 nan 0.000 0.441 137 F N 1.669 121.810 119.950 0.318 0.000 2.685 137 F HA 0.936 5.463 4.527 -0.000 0.000 0.315 137 F C -1.912 173.948 175.800 0.101 0.000 1.126 137 F CA -2.091 56.072 58.000 0.272 0.000 0.950 137 F CB 1.402 40.544 39.000 0.237 0.000 1.360 137 F HN 0.531 nan 8.300 nan 0.000 0.469 138 F N 0.646 120.429 119.950 -0.278 0.000 2.588 138 F HA 0.837 5.364 4.527 -0.000 0.000 0.314 138 F C -0.690 174.724 175.800 -0.642 0.000 1.134 138 F CA -1.139 56.508 58.000 -0.587 0.000 0.961 138 F CB 1.852 40.176 39.000 -1.127 0.000 1.239 138 F HN 0.980 nan 8.300 nan 0.000 0.448 139 G N 2.299 110.369 108.800 -1.217 0.000 2.684 139 G HA2 0.859 4.819 3.960 -0.000 0.000 0.290 139 G HA3 0.859 4.819 3.960 -0.000 0.000 0.290 139 G C -2.364 171.789 174.900 -1.245 0.000 1.425 139 G CA -0.447 43.865 45.100 -1.313 0.000 0.822 139 G HN 1.197 nan 8.290 nan 0.000 0.482 140 A N -0.278 122.187 122.820 -0.591 0.000 2.488 140 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 140 A C -1.541 176.118 177.584 0.126 0.000 1.044 140 A CA -0.518 51.391 52.037 -0.215 0.000 0.693 140 A CB 1.783 20.597 19.000 -0.310 0.000 1.272 140 A HN 1.507 nan 8.150 nan 0.000 0.402 141 L N 1.633 123.070 121.223 0.357 0.000 2.410 141 L HA 0.634 4.974 4.340 -0.000 0.000 0.270 141 L C -0.344 176.726 176.870 0.334 0.000 0.983 141 L CA -0.642 54.418 54.840 0.366 0.000 0.822 141 L CB 1.703 44.012 42.059 0.417 0.000 1.285 141 L HN 0.802 nan 8.230 nan 0.000 0.409 142 K N 5.177 125.682 120.400 0.175 0.000 2.297 142 K HA 0.451 4.771 4.320 -0.000 0.000 0.286 142 K C -0.998 175.520 176.600 -0.136 0.000 1.053 142 K CA -0.473 55.677 56.287 -0.229 0.000 0.940 142 K CB 0.729 33.048 32.500 -0.302 0.000 1.019 142 K HN 0.636 nan 8.250 nan 0.000 0.475 143 L N 5.225 126.347 121.223 -0.168 0.000 2.395 143 L HA 0.270 4.610 4.340 -0.000 0.000 0.269 143 L C 0.512 177.336 176.870 -0.076 0.000 1.133 143 L CA -0.765 54.040 54.840 -0.059 0.000 0.812 143 L CB 0.609 42.671 42.059 0.005 0.000 1.125 143 L HN 0.586 nan 8.230 nan 0.000 0.452 144 L N 0.000 121.195 121.223 -0.046 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 144 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502