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 2hsd_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDLSGKTVII TGGARGLGAE AARQAVAAGA RVVLADVLDE EGAATARELG DATA SEQUENCE DAARYQHLDV TIEEDWQRVV AYAREEFGSV DGLVNNAGIS TGMFLETESV DATA SEQUENCE ERFRKVVEIN LTGVFIGMKT VIPAMKDAGG GSIVNISSAA GLMGLALTSS DATA SEQUENCE YGASKWGVRG LSKLAAVELG TDRIRVNSVH PGMTYTPMTA ETGIRQGEGN DATA SEQUENCE YPNTPMGRVG XEPGEIAGAV VKLLSDTSSY VTGAELAVDG GWTTGPTVKY DATA SEQUENCE VMGQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 D N 1.825 122.224 120.400 -0.002 0.000 2.343 3 D HA 0.330 4.970 4.640 -0.000 0.000 0.255 3 D C -0.009 176.287 176.300 -0.007 0.000 1.187 3 D CA 0.064 54.062 54.000 -0.003 0.000 0.875 3 D CB 1.489 42.287 40.800 -0.003 0.000 1.136 3 D HN 0.431 nan 8.370 nan 0.000 0.469 4 L N 0.672 121.890 121.223 -0.008 0.000 2.409 4 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 4 L C -1.156 175.704 176.870 -0.016 0.000 0.992 4 L CA -0.281 54.552 54.840 -0.012 0.000 0.817 4 L CB 2.049 44.102 42.059 -0.011 0.000 1.350 4 L HN 0.202 nan 8.230 nan 0.000 0.411 5 S N 1.808 117.494 115.700 -0.023 0.000 2.548 5 S HA 0.791 5.261 4.470 -0.000 0.000 0.286 5 S C 0.008 174.586 174.600 -0.037 0.000 1.098 5 S CA -0.092 58.090 58.200 -0.030 0.000 0.930 5 S CB 1.811 64.989 63.200 -0.036 0.000 1.070 5 S HN 0.925 nan 8.310 nan 0.000 0.480 6 G N 1.766 110.542 108.800 -0.040 0.000 4.867 6 G HA2 0.329 4.289 3.960 -0.000 0.000 0.258 6 G HA3 0.329 4.289 3.960 -0.000 0.000 0.258 6 G C -0.225 174.643 174.900 -0.054 0.000 0.999 6 G CA -0.602 44.471 45.100 -0.044 0.000 0.797 6 G HN 0.490 nan 8.290 nan 0.000 0.505 7 K N -0.976 119.382 120.400 -0.070 0.000 2.372 7 K HA 0.672 4.991 4.320 -0.000 0.000 0.251 7 K C -1.100 175.423 176.600 -0.129 0.000 1.055 7 K CA -0.606 55.636 56.287 -0.075 0.000 0.879 7 K CB 0.800 33.273 32.500 -0.045 0.000 1.384 7 K HN -0.107 nan 8.250 nan 0.000 0.465 8 T N 0.665 115.149 114.554 -0.117 0.000 2.845 8 T HA 0.413 4.762 4.350 -0.000 0.000 0.288 8 T C -0.719 173.936 174.700 -0.074 0.000 0.980 8 T CA -0.692 61.310 62.100 -0.162 0.000 1.071 8 T CB 1.072 69.902 68.868 -0.063 0.000 0.941 8 T HN 0.439 nan 8.240 nan 0.000 0.487 9 V N 4.367 124.236 119.914 -0.074 0.000 2.777 9 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 9 V C -1.362 174.738 176.094 0.010 0.000 1.112 9 V CA -1.128 61.161 62.300 -0.019 0.000 0.917 9 V CB 1.753 33.560 31.823 -0.027 0.000 1.018 9 V HN 0.851 nan 8.190 nan 0.000 0.426 10 I N 7.472 128.069 120.570 0.046 0.000 2.359 10 I HA 0.652 4.822 4.170 -0.000 0.000 0.294 10 I C -0.796 175.352 176.117 0.053 0.000 0.987 10 I CA -0.123 61.213 61.300 0.060 0.000 1.225 10 I CB 1.224 39.279 38.000 0.091 0.000 1.366 10 I HN 0.597 nan 8.210 nan 0.000 0.466 11 I N 7.126 127.714 120.570 0.031 0.000 2.410 11 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 11 I C -0.056 176.063 176.117 0.004 0.000 1.009 11 I CA -0.640 60.675 61.300 0.026 0.000 1.111 11 I CB 1.779 39.793 38.000 0.022 0.000 1.262 11 I HN 0.694 nan 8.210 nan 0.000 0.443 12 T N 1.137 115.696 114.554 0.008 0.000 2.909 12 T HA 0.538 4.888 4.350 -0.000 0.000 0.286 12 T C 1.021 175.716 174.700 -0.009 0.000 1.002 12 T CA 0.108 62.185 62.100 -0.038 0.000 1.074 12 T CB 1.647 70.500 68.868 -0.025 0.000 0.984 12 T HN 1.047 nan 8.240 nan 0.000 0.495 13 G N 1.048 109.835 108.800 -0.023 0.000 2.176 13 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.252 13 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.252 13 G C 0.967 175.876 174.900 0.015 0.000 1.024 13 G CA 0.198 45.297 45.100 -0.001 0.000 0.755 13 G HN 1.430 nan 8.290 nan 0.000 0.507 14 G N -0.121 108.699 108.800 0.033 0.000 2.509 14 G HA2 0.283 4.243 3.960 -0.000 0.000 0.218 14 G HA3 0.283 4.243 3.960 -0.000 0.000 0.218 14 G C 1.829 176.762 174.900 0.056 0.000 1.124 14 G CA 1.888 47.020 45.100 0.053 0.000 0.776 14 G HN 1.534 nan 8.290 nan 0.000 0.547 15 A N 0.424 123.275 122.820 0.052 0.000 2.019 15 A HA 0.213 4.533 4.320 -0.000 0.000 0.219 15 A C 1.565 179.134 177.584 -0.025 0.000 1.164 15 A CA 1.568 53.599 52.037 -0.009 0.000 0.644 15 A CB -0.121 18.854 19.000 -0.042 0.000 0.805 15 A HN 0.625 nan 8.150 nan 0.000 0.449 16 R N -5.318 115.172 120.500 -0.016 0.000 2.826 16 R HA 0.554 4.894 4.340 -0.000 0.000 0.269 16 R C 0.732 177.016 176.300 -0.027 0.000 1.031 16 R CA -0.535 55.549 56.100 -0.028 0.000 0.900 16 R CB -0.382 29.893 30.300 -0.041 0.000 1.318 16 R HN 1.138 nan 8.270 nan 0.000 0.447 17 G N 0.227 109.002 108.800 -0.042 0.000 2.582 17 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.288 17 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.288 17 G C 0.395 175.277 174.900 -0.030 0.000 1.247 17 G CA 0.431 45.503 45.100 -0.047 0.000 0.972 17 G HN 0.405 nan 8.290 nan 0.000 0.557 18 L N 2.212 123.421 121.223 -0.024 0.000 2.081 18 L HA 0.038 4.378 4.340 -0.000 0.000 0.212 18 L C 3.279 180.146 176.870 -0.005 0.000 1.080 18 L CA 2.920 57.753 54.840 -0.012 0.000 0.754 18 L CB -1.644 40.412 42.059 -0.004 0.000 0.893 18 L HN 0.919 nan 8.230 nan 0.000 0.433 19 G N -0.988 107.810 108.800 -0.003 0.000 2.511 19 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 19 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 19 G C 1.680 176.584 174.900 0.006 0.000 1.218 19 G CA 1.125 46.228 45.100 0.005 0.000 0.788 19 G HN 0.513 nan 8.290 nan 0.000 0.560 20 A N 0.353 123.175 122.820 0.003 0.000 1.972 20 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 20 A C 2.200 179.784 177.584 0.000 0.000 1.169 20 A CA 2.318 54.357 52.037 0.004 0.000 0.635 20 A CB -0.421 18.576 19.000 -0.005 0.000 0.810 20 A HN 0.408 nan 8.150 nan 0.000 0.446 21 E N 0.465 120.662 120.200 -0.005 0.000 2.051 21 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 21 E C 2.079 178.678 176.600 -0.002 0.000 0.991 21 E CA 1.668 58.066 56.400 -0.004 0.000 0.799 21 E CB -0.577 29.119 29.700 -0.006 0.000 0.748 21 E HN 0.466 nan 8.360 nan 0.000 0.449 22 A N 0.950 123.770 122.820 -0.001 0.000 1.883 22 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 22 A C 2.497 180.080 177.584 -0.002 0.000 1.186 22 A CA 2.548 54.584 52.037 -0.001 0.000 0.624 22 A CB -1.236 17.764 19.000 -0.000 0.000 0.822 22 A HN 0.387 nan 8.150 nan 0.000 0.444 23 A N -0.533 122.289 122.820 0.003 0.000 1.948 23 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 23 A C 2.254 179.838 177.584 0.000 0.000 1.177 23 A CA 2.062 54.102 52.037 0.005 0.000 0.636 23 A CB -0.513 18.498 19.000 0.019 0.000 0.815 23 A HN 0.585 nan 8.150 nan 0.000 0.449 24 R N -0.665 119.835 120.500 0.001 0.000 2.062 24 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 24 R C 2.454 178.751 176.300 -0.005 0.000 1.136 24 R CA 1.746 57.846 56.100 -0.001 0.000 0.948 24 R CB -0.286 30.014 30.300 -0.000 0.000 0.845 24 R HN 0.712 nan 8.270 nan 0.000 0.430 25 Q N -0.624 119.173 119.800 -0.005 0.000 2.167 25 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 25 Q C 2.014 178.007 176.000 -0.012 0.000 0.970 25 Q CA 1.270 57.069 55.803 -0.007 0.000 0.855 25 Q CB 0.016 28.751 28.738 -0.005 0.000 0.911 25 Q HN 0.387 nan 8.270 nan 0.000 0.438 26 A N 0.449 123.260 122.820 -0.015 0.000 2.015 26 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 26 A C 2.203 179.767 177.584 -0.033 0.000 1.163 26 A CA 0.915 52.939 52.037 -0.023 0.000 0.646 26 A CB -0.188 18.798 19.000 -0.024 0.000 0.806 26 A HN 0.188 nan 8.150 nan 0.000 0.448 27 V N -0.702 119.195 119.914 -0.028 0.000 2.725 27 V HA -0.056 4.064 4.120 -0.000 0.000 0.247 27 V C 2.881 178.960 176.094 -0.024 0.000 1.058 27 V CA 1.312 63.592 62.300 -0.033 0.000 1.080 27 V CB -0.723 31.087 31.823 -0.023 0.000 0.713 27 V HN 0.553 nan 8.190 nan 0.000 0.465 28 A N 0.320 123.130 122.820 -0.017 0.000 2.015 28 A HA -0.000 4.319 4.320 -0.000 0.000 0.219 28 A C 2.190 179.765 177.584 -0.015 0.000 1.163 28 A CA 1.704 53.733 52.037 -0.013 0.000 0.646 28 A CB -0.435 18.560 19.000 -0.008 0.000 0.806 28 A HN 0.556 nan 8.150 nan 0.000 0.448 29 A N -1.761 121.047 122.820 -0.019 0.000 2.251 29 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 29 A C 1.638 179.207 177.584 -0.026 0.000 1.187 29 A CA 1.091 53.116 52.037 -0.019 0.000 0.823 29 A CB -0.877 18.111 19.000 -0.019 0.000 0.846 29 A HN 1.853 nan 8.150 nan 0.000 0.486 30 G N -1.930 106.851 108.800 -0.032 0.000 2.132 30 G HA2 0.122 4.082 3.960 -0.000 0.000 0.228 30 G HA3 0.122 4.082 3.960 -0.000 0.000 0.228 30 G C 0.386 175.249 174.900 -0.062 0.000 1.000 30 G CA 0.351 45.426 45.100 -0.040 0.000 0.693 30 G HN 1.464 nan 8.290 nan 0.000 0.515 31 A N -0.576 122.200 122.820 -0.074 0.000 2.246 31 A HA 0.903 5.222 4.320 -0.000 0.000 0.291 31 A C 0.595 178.076 177.584 -0.172 0.000 1.103 31 A CA -0.344 51.627 52.037 -0.110 0.000 0.844 31 A CB 0.658 19.604 19.000 -0.090 0.000 1.136 31 A HN 0.503 nan 8.150 nan 0.000 0.500 32 R N -0.331 119.998 120.500 -0.286 0.000 2.360 32 R HA 0.527 4.866 4.340 -0.000 0.000 0.318 32 R C -1.465 174.570 176.300 -0.441 0.000 0.950 32 R CA -0.341 55.443 56.100 -0.526 0.000 0.837 32 R CB 1.764 31.435 30.300 -1.047 0.000 1.165 32 R HN 0.419 nan 8.270 nan 0.000 0.458 33 V N 3.767 123.525 119.914 -0.259 0.000 2.547 33 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 33 V C -0.284 175.820 176.094 0.016 0.000 1.040 33 V CA -0.762 61.478 62.300 -0.100 0.000 0.913 33 V CB 2.162 33.962 31.823 -0.039 0.000 0.992 33 V HN 0.420 nan 8.190 nan 0.000 0.449 34 V N 6.017 125.976 119.914 0.075 0.000 2.325 34 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 34 V C -0.126 176.010 176.094 0.069 0.000 1.016 34 V CA -0.408 61.984 62.300 0.154 0.000 0.818 34 V CB 1.202 33.159 31.823 0.224 0.000 1.019 34 V HN 0.621 nan 8.190 nan 0.000 0.434 35 L N 3.917 125.187 121.223 0.078 0.000 2.417 35 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 35 L C 0.490 177.310 176.870 -0.084 0.000 1.158 35 L CA 0.069 54.952 54.840 0.072 0.000 0.819 35 L CB 0.954 43.140 42.059 0.211 0.000 1.112 35 L HN 0.700 nan 8.230 nan 0.000 0.458 36 A N 2.353 125.111 122.820 -0.103 0.000 2.427 36 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 36 A C -1.218 176.293 177.584 -0.122 0.000 1.036 36 A CA -0.467 51.394 52.037 -0.295 0.000 0.701 36 A CB 1.709 20.502 19.000 -0.346 0.000 1.250 36 A HN 0.742 nan 8.150 nan 0.000 0.412 37 D N 0.941 121.300 120.400 -0.070 0.000 2.665 37 D HA 0.316 4.956 4.640 -0.000 0.000 0.287 37 D C -0.078 176.190 176.300 -0.053 0.000 1.266 37 D CA -0.305 53.712 54.000 0.028 0.000 0.830 37 D CB 2.352 43.274 40.800 0.202 0.000 1.356 37 D HN 0.188 nan 8.370 nan 0.000 0.437 38 V N 0.655 120.529 119.914 -0.068 0.000 3.307 38 V HA 0.084 4.204 4.120 -0.000 0.000 0.253 38 V C 0.770 176.926 176.094 0.103 0.000 1.149 38 V CA 0.521 62.781 62.300 -0.068 0.000 1.112 38 V CB 0.087 31.864 31.823 -0.076 0.000 0.777 38 V HN 0.342 nan 8.190 nan 0.000 0.464 39 L N 1.507 122.770 121.223 0.065 0.000 2.387 39 L HA 0.243 4.582 4.340 -0.000 0.000 0.267 39 L C 0.882 177.725 176.870 -0.045 0.000 1.197 39 L CA 0.422 55.271 54.840 0.014 0.000 1.070 39 L CB -0.343 41.699 42.059 -0.029 0.000 1.349 39 L HN 0.261 nan 8.230 nan 0.000 0.422 40 D N -0.056 120.358 120.400 0.023 0.000 2.144 40 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 40 D C 1.500 177.611 176.300 -0.315 0.000 0.978 40 D CA 1.073 55.007 54.000 -0.109 0.000 0.833 40 D CB 0.416 41.332 40.800 0.194 0.000 0.961 40 D HN 0.491 nan 8.370 nan 0.000 0.470 41 E N 1.259 121.360 120.200 -0.166 0.000 2.017 41 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 41 E C 1.933 178.413 176.600 -0.201 0.000 0.997 41 E CA 1.013 57.325 56.400 -0.147 0.000 0.804 41 E CB -0.227 29.422 29.700 -0.085 0.000 0.757 41 E HN 0.333 nan 8.360 nan 0.000 0.448 42 E N 0.293 120.379 120.200 -0.190 0.000 2.038 42 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 42 E C 2.320 178.754 176.600 -0.276 0.000 1.000 42 E CA 1.078 57.371 56.400 -0.178 0.000 0.803 42 E CB -0.469 29.154 29.700 -0.128 0.000 0.750 42 E HN 0.394 nan 8.360 nan 0.000 0.448 43 G N 1.465 109.968 108.800 -0.495 0.000 2.513 43 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 43 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 43 G C 1.726 176.221 174.900 -0.675 0.000 1.160 43 G CA 1.393 46.010 45.100 -0.805 0.000 0.767 43 G HN 0.377 nan 8.290 nan 0.000 0.571 44 A N 1.051 123.459 122.820 -0.685 0.000 1.902 44 A HA 0.279 4.598 4.320 -0.000 0.000 0.217 44 A C 2.853 180.373 177.584 -0.106 0.000 1.181 44 A CA 2.303 54.212 52.037 -0.214 0.000 0.623 44 A CB -0.837 18.088 19.000 -0.125 0.000 0.818 44 A HN 0.907 nan 8.150 nan 0.000 0.443 45 A N -0.765 121.974 122.820 -0.135 0.000 1.883 45 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 45 A C 2.324 179.878 177.584 -0.051 0.000 1.186 45 A CA 2.465 54.456 52.037 -0.077 0.000 0.624 45 A CB -1.392 17.559 19.000 -0.083 0.000 0.822 45 A HN 0.446 nan 8.150 nan 0.000 0.444 46 T N 0.406 114.921 114.554 -0.066 0.000 2.652 46 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 46 T C 2.214 176.919 174.700 0.008 0.000 1.039 46 T CA 1.819 63.902 62.100 -0.028 0.000 1.153 46 T CB -0.565 68.285 68.868 -0.030 0.000 0.863 46 T HN 0.629 nan 8.240 nan 0.000 0.428 47 A N 1.273 124.113 122.820 0.033 0.000 2.019 47 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 47 A C 2.357 179.976 177.584 0.058 0.000 1.164 47 A CA 1.370 53.454 52.037 0.078 0.000 0.644 47 A CB -0.489 18.600 19.000 0.149 0.000 0.805 47 A HN 0.374 nan 8.150 nan 0.000 0.449 48 R N -0.771 119.749 120.500 0.033 0.000 2.062 48 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 48 R C 2.095 178.408 176.300 0.021 0.000 1.136 48 R CA 1.587 57.703 56.100 0.026 0.000 0.948 48 R CB -0.257 30.048 30.300 0.010 0.000 0.845 48 R HN 0.474 nan 8.270 nan 0.000 0.430 49 E N 0.648 120.854 120.200 0.010 0.000 2.160 49 E HA -0.159 4.190 4.350 -0.000 0.000 0.195 49 E C 1.740 178.348 176.600 0.013 0.000 0.991 49 E CA 0.921 57.326 56.400 0.008 0.000 0.810 49 E CB -0.063 29.637 29.700 -0.000 0.000 0.742 49 E HN 0.284 nan 8.360 nan 0.000 0.466 50 L N -1.058 120.177 121.223 0.021 0.000 2.395 50 L HA 0.072 4.412 4.340 -0.000 0.000 0.218 50 L C 1.313 178.199 176.870 0.028 0.000 1.130 50 L CA 0.370 55.224 54.840 0.023 0.000 0.826 50 L CB -0.531 41.546 42.059 0.030 0.000 0.941 50 L HN 0.331 nan 8.230 nan 0.000 0.451 51 G N 0.228 109.048 108.800 0.034 0.000 2.481 51 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.230 51 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.230 51 G C 0.142 175.076 174.900 0.057 0.000 1.210 51 G CA 0.180 45.302 45.100 0.038 0.000 0.936 51 G HN 0.176 nan 8.290 nan 0.000 0.583 52 D N 0.424 120.858 120.400 0.056 0.000 2.305 52 D HA 0.394 5.034 4.640 -0.000 0.000 0.206 52 D C 2.480 178.845 176.300 0.108 0.000 0.974 52 D CA 1.713 55.762 54.000 0.081 0.000 0.871 52 D CB -0.313 40.528 40.800 0.067 0.000 0.947 52 D HN 0.926 nan 8.370 nan 0.000 0.516 53 A N -0.413 122.443 122.820 0.060 0.000 2.252 53 A HA 0.520 4.840 4.320 -0.000 0.000 0.207 53 A C 0.825 178.423 177.584 0.024 0.000 1.194 53 A CA 0.499 52.544 52.037 0.013 0.000 0.809 53 A CB -0.310 18.666 19.000 -0.040 0.000 0.814 53 A HN 0.210 nan 8.150 nan 0.000 0.482 54 A N 0.035 122.922 122.820 0.111 0.000 2.374 54 A HA 0.826 5.145 4.320 -0.000 0.000 0.317 54 A C -0.337 177.388 177.584 0.236 0.000 1.094 54 A CA -0.757 51.365 52.037 0.141 0.000 0.765 54 A CB 1.214 20.273 19.000 0.098 0.000 1.268 54 A HN 0.185 nan 8.150 nan 0.000 0.438 55 R N 0.666 121.331 120.500 0.275 0.000 2.533 55 R HA 0.263 4.603 4.340 -0.000 0.000 0.288 55 R C -2.100 174.343 176.300 0.237 0.000 1.039 55 R CA -0.418 55.865 56.100 0.306 0.000 0.909 55 R CB 1.656 32.240 30.300 0.473 0.000 1.195 55 R HN 0.788 nan 8.270 nan 0.000 0.438 56 Y N 2.251 122.603 120.300 0.086 0.000 2.320 56 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 56 Y C -0.574 175.302 175.900 -0.040 0.000 1.055 56 Y CA -0.113 58.001 58.100 0.024 0.000 1.143 56 Y CB 1.246 39.710 38.460 0.006 0.000 1.193 56 Y HN 0.304 nan 8.280 nan 0.000 0.477 57 Q N 4.214 123.405 119.800 -1.015 0.000 2.372 57 Q HA 0.173 4.513 4.340 -0.000 0.000 0.273 57 Q C -1.542 173.866 176.000 -0.986 0.000 1.078 57 Q CA -0.951 54.380 55.803 -0.787 0.000 0.806 57 Q CB 1.798 30.262 28.738 -0.458 0.000 1.332 57 Q HN 0.941 nan 8.270 nan 0.000 0.435 58 H N 1.658 120.356 119.070 -0.620 0.000 2.610 58 H HA 0.550 5.106 4.556 -0.000 0.000 0.336 58 H C -1.254 173.882 175.328 -0.319 0.000 1.087 58 H CA -0.269 55.565 56.048 -0.357 0.000 1.405 58 H CB 0.600 30.276 29.762 -0.144 0.000 1.460 58 H HN 0.311 nan 8.280 nan 0.000 0.538 59 L N 5.191 125.964 121.223 -0.750 0.000 2.661 59 L HA 0.216 4.556 4.340 -0.000 0.000 0.263 59 L C -1.746 174.753 176.870 -0.619 0.000 0.956 59 L CA -0.543 53.915 54.840 -0.638 0.000 0.918 59 L CB 1.684 43.353 42.059 -0.650 0.000 1.280 59 L HN 0.776 nan 8.230 nan 0.000 0.416 60 D N 4.009 124.124 120.400 -0.475 0.000 2.441 60 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 60 D C 1.202 177.375 176.300 -0.210 0.000 1.156 60 D CA 0.130 53.971 54.000 -0.266 0.000 0.896 60 D CB 1.557 42.296 40.800 -0.101 0.000 1.028 60 D HN 0.430 nan 8.370 nan 0.000 0.509 61 V N 3.946 123.735 119.914 -0.208 0.000 2.764 61 V HA -0.275 3.845 4.120 -0.000 0.000 0.261 61 V C 2.111 178.342 176.094 0.228 0.000 1.108 61 V CA 2.826 65.091 62.300 -0.057 0.000 1.129 61 V CB -0.537 31.323 31.823 0.061 0.000 0.701 61 V HN 0.777 nan 8.190 nan 0.000 0.495 62 T N -2.989 111.633 114.554 0.114 0.000 3.081 62 T HA 0.214 4.564 4.350 -0.000 0.000 0.255 62 T C 0.653 175.445 174.700 0.154 0.000 1.113 62 T CA 0.168 62.356 62.100 0.147 0.000 1.082 62 T CB -0.267 68.654 68.868 0.087 0.000 0.939 62 T HN 0.394 nan 8.240 nan 0.000 0.506 63 I N 2.420 123.069 120.570 0.132 0.000 2.347 63 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 63 I C 1.410 177.643 176.117 0.195 0.000 1.058 63 I CA -0.563 60.811 61.300 0.123 0.000 1.202 63 I CB 1.168 39.207 38.000 0.065 0.000 1.386 63 I HN 0.206 nan 8.210 nan 0.000 0.475 64 E N 3.631 123.967 120.200 0.227 0.000 2.352 64 E HA -0.281 4.069 4.350 -0.000 0.000 0.203 64 E C 1.178 177.898 176.600 0.199 0.000 1.024 64 E CA 1.728 58.273 56.400 0.242 0.000 0.842 64 E CB 0.395 30.167 29.700 0.119 0.000 0.753 64 E HN 0.611 nan 8.360 nan 0.000 0.508 65 E N 0.739 121.018 120.200 0.132 0.000 2.046 65 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 65 E C 1.585 178.233 176.600 0.080 0.000 0.982 65 E CA 1.474 57.928 56.400 0.091 0.000 0.800 65 E CB -0.164 29.571 29.700 0.059 0.000 0.756 65 E HN 0.381 nan 8.360 nan 0.000 0.449 66 D N -0.459 119.965 120.400 0.041 0.000 2.149 66 D HA -0.175 4.464 4.640 -0.000 0.000 0.198 66 D C 1.604 177.863 176.300 -0.069 0.000 0.990 66 D CA 0.731 54.700 54.000 -0.052 0.000 0.839 66 D CB -0.572 40.132 40.800 -0.161 0.000 0.948 66 D HN 0.271 nan 8.370 nan 0.000 0.460 67 W N 1.487 122.770 121.300 -0.028 0.000 2.335 67 W HA -0.154 4.506 4.660 -0.000 0.000 0.311 67 W C 2.668 179.172 176.519 -0.024 0.000 1.213 67 W CA 1.012 58.336 57.345 -0.035 0.000 1.274 67 W CB -0.251 29.180 29.460 -0.047 0.000 1.148 67 W HN 0.027 nan 8.180 nan 0.000 0.498 68 Q N -0.308 119.633 119.800 0.236 0.000 2.050 68 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 68 Q C 2.372 178.428 176.000 0.094 0.000 0.980 68 Q CA 1.105 56.988 55.803 0.133 0.000 0.840 68 Q CB -0.506 28.287 28.738 0.092 0.000 0.898 68 Q HN 0.124 nan 8.270 nan 0.000 0.424 69 R N 0.804 121.343 120.500 0.064 0.000 2.070 69 R HA -0.120 4.220 4.340 -0.000 0.000 0.233 69 R C 2.123 178.451 176.300 0.047 0.000 1.137 69 R CA 1.259 57.380 56.100 0.035 0.000 0.945 69 R CB -0.680 29.617 30.300 -0.005 0.000 0.845 69 R HN 0.181 nan 8.270 nan 0.000 0.430 70 V N 0.487 120.409 119.914 0.013 0.000 2.407 70 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 70 V C 2.443 178.614 176.094 0.127 0.000 1.055 70 V CA 1.445 63.758 62.300 0.021 0.000 1.049 70 V CB -0.195 31.559 31.823 -0.115 0.000 0.662 70 V HN 0.118 nan 8.190 nan 0.000 0.455 71 V N -0.101 119.897 119.914 0.139 0.000 2.871 71 V HA -0.096 4.024 4.120 -0.000 0.000 0.256 71 V C 2.489 178.649 176.094 0.110 0.000 1.082 71 V CA 1.480 63.867 62.300 0.145 0.000 1.105 71 V CB -0.550 31.371 31.823 0.163 0.000 0.713 71 V HN 0.543 nan 8.190 nan 0.000 0.473 72 A N -0.760 122.124 122.820 0.106 0.000 1.898 72 A HA -0.189 4.131 4.320 -0.000 0.000 0.214 72 A C 2.119 179.758 177.584 0.092 0.000 1.183 72 A CA 1.557 53.642 52.037 0.080 0.000 0.622 72 A CB -0.658 18.386 19.000 0.072 0.000 0.824 72 A HN 0.577 nan 8.150 nan 0.000 0.444 73 Y N 0.822 121.114 120.300 -0.014 0.000 2.145 73 Y HA -0.110 4.440 4.550 -0.000 0.000 0.286 73 Y C 2.648 178.525 175.900 -0.038 0.000 1.145 73 Y CA 1.412 59.486 58.100 -0.042 0.000 1.148 73 Y CB -0.563 37.864 38.460 -0.055 0.000 0.981 73 Y HN 0.299 nan 8.280 nan 0.000 0.507 74 A N 0.654 123.510 122.820 0.061 0.000 1.908 74 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 74 A C 2.359 179.955 177.584 0.019 0.000 1.181 74 A CA 2.093 54.168 52.037 0.064 0.000 0.627 74 A CB -0.874 18.233 19.000 0.178 0.000 0.818 74 A HN 0.606 nan 8.150 nan 0.000 0.445 75 R N -0.369 120.135 120.500 0.007 0.000 2.062 75 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 75 R C 1.918 178.180 176.300 -0.064 0.000 1.128 75 R CA 1.804 57.904 56.100 0.001 0.000 0.960 75 R CB -0.304 30.005 30.300 0.014 0.000 0.855 75 R HN 0.501 nan 8.270 nan 0.000 0.432 76 E N -0.011 120.119 120.200 -0.118 0.000 2.107 76 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 76 E C 1.749 178.176 176.600 -0.288 0.000 0.982 76 E CA 1.411 57.718 56.400 -0.155 0.000 0.809 76 E CB 0.063 29.696 29.700 -0.112 0.000 0.756 76 E HN 0.346 nan 8.360 nan 0.000 0.459 77 E N -0.697 119.175 120.200 -0.547 0.000 2.152 77 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 77 E C 0.424 176.522 176.600 -0.836 0.000 0.983 77 E CA 0.975 56.848 56.400 -0.878 0.000 0.818 77 E CB 0.114 28.871 29.700 -1.571 0.000 0.758 77 E HN 0.220 nan 8.360 nan 0.000 0.467 78 F N -1.691 118.149 119.950 -0.183 0.000 2.781 78 F HA 0.423 4.950 4.527 -0.000 0.000 0.322 78 F C 1.531 177.287 175.800 -0.073 0.000 1.108 78 F CA 0.170 58.105 58.000 -0.108 0.000 1.179 78 F CB 1.072 40.016 39.000 -0.092 0.000 1.072 78 F HN 0.143 nan 8.300 nan 0.000 0.545 79 G N 0.812 109.642 108.800 0.050 0.000 2.353 79 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.258 79 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.258 79 G C 0.368 175.292 174.900 0.039 0.000 1.013 79 G CA 0.620 45.738 45.100 0.031 0.000 0.622 79 G HN 0.763 nan 8.290 nan 0.000 0.535 80 S N -1.829 113.911 115.700 0.068 0.000 2.570 80 S HA 0.710 5.179 4.470 -0.000 0.000 0.270 80 S C -1.072 173.563 174.600 0.059 0.000 1.149 80 S CA -0.177 58.051 58.200 0.047 0.000 0.837 80 S CB 2.618 65.836 63.200 0.029 0.000 1.124 80 S HN 1.391 nan 8.310 nan 0.000 0.465 81 V N 1.618 121.556 119.914 0.041 0.000 2.349 81 V HA 0.481 4.601 4.120 -0.000 0.000 0.284 81 V C -0.843 175.264 176.094 0.021 0.000 1.014 81 V CA -0.613 61.713 62.300 0.043 0.000 0.826 81 V CB 0.659 32.513 31.823 0.052 0.000 1.009 81 V HN 0.981 nan 8.190 nan 0.000 0.431 82 D N 2.677 123.083 120.400 0.009 0.000 2.422 82 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 82 D C 1.068 177.366 176.300 -0.002 0.000 1.047 82 D CA 0.759 54.758 54.000 -0.001 0.000 0.885 82 D CB 0.690 41.484 40.800 -0.010 0.000 1.035 82 D HN 0.723 nan 8.370 nan 0.000 0.502 83 G N 0.079 108.879 108.800 0.001 0.000 2.574 83 G HA2 0.629 4.589 3.960 -0.000 0.000 0.299 83 G HA3 0.629 4.589 3.960 -0.000 0.000 0.299 83 G C -1.921 172.992 174.900 0.022 0.000 1.298 83 G CA -0.613 44.489 45.100 0.003 0.000 0.952 83 G HN 0.046 nan 8.290 nan 0.000 0.477 84 L N 0.948 122.186 121.223 0.025 0.000 2.505 84 L HA 0.654 4.993 4.340 -0.000 0.000 0.266 84 L C -1.215 175.680 176.870 0.042 0.000 0.954 84 L CA -0.623 54.250 54.840 0.056 0.000 0.852 84 L CB 2.334 44.431 42.059 0.063 0.000 1.282 84 L HN 0.374 nan 8.230 nan 0.000 0.403 85 V N 4.299 124.246 119.914 0.054 0.000 2.304 85 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 85 V C -0.008 176.123 176.094 0.061 0.000 1.018 85 V CA -0.708 61.613 62.300 0.036 0.000 0.814 85 V CB 0.949 32.784 31.823 0.019 0.000 1.021 85 V HN 0.709 nan 8.190 nan 0.000 0.440 86 N N 4.546 123.282 118.700 0.061 0.000 2.434 86 N HA 0.066 4.805 4.740 -0.000 0.000 0.273 86 N C 0.867 176.407 175.510 0.051 0.000 1.210 86 N CA 0.248 53.351 53.050 0.089 0.000 0.992 86 N CB 0.461 38.989 38.487 0.068 0.000 1.355 86 N HN 0.693 nan 8.380 nan 0.000 0.495 87 N N 1.261 119.993 118.700 0.053 0.000 2.460 87 N HA 0.021 4.761 4.740 -0.000 0.000 0.193 87 N C 0.070 175.604 175.510 0.041 0.000 1.080 87 N CA -0.088 52.983 53.050 0.034 0.000 0.869 87 N CB 0.395 38.895 38.487 0.023 0.000 1.201 87 N HN 0.367 nan 8.380 nan 0.000 0.457 88 A N 0.487 123.332 122.820 0.041 0.000 2.587 88 A HA 0.458 4.778 4.320 -0.000 0.000 0.235 88 A C 0.578 178.194 177.584 0.055 0.000 1.044 88 A CA 0.931 52.988 52.037 0.032 0.000 0.754 88 A CB -0.376 18.631 19.000 0.011 0.000 0.968 88 A HN 0.454 nan 8.150 nan 0.000 0.509 89 G N 0.500 109.333 108.800 0.054 0.000 2.411 89 G HA2 0.525 4.485 3.960 -0.000 0.000 0.295 89 G HA3 0.525 4.485 3.960 -0.000 0.000 0.295 89 G C -0.780 174.168 174.900 0.080 0.000 1.542 89 G CA -0.233 44.919 45.100 0.086 0.000 0.814 89 G HN 1.513 nan 8.290 nan 0.000 0.557 90 I N -1.530 119.100 120.570 0.100 0.000 2.863 90 I HA 0.890 5.060 4.170 -0.000 0.000 0.311 90 I C -0.017 176.129 176.117 0.048 0.000 1.026 90 I CA -0.955 60.375 61.300 0.051 0.000 1.077 90 I CB 2.218 40.237 38.000 0.032 0.000 1.262 90 I HN 0.372 nan 8.210 nan 0.000 0.461 91 S N 1.106 116.734 115.700 -0.121 0.000 2.704 91 S HA 0.706 5.176 4.470 -0.000 0.000 0.305 91 S C -0.447 174.044 174.600 -0.183 0.000 1.107 91 S CA -0.551 57.413 58.200 -0.394 0.000 0.993 91 S CB 1.960 64.859 63.200 -0.502 0.000 1.110 91 S HN 0.768 nan 8.310 nan 0.000 0.534 92 T N 0.941 115.375 114.554 -0.201 0.000 2.921 92 T HA 0.644 4.993 4.350 -0.000 0.000 0.297 92 T C -0.267 174.416 174.700 -0.028 0.000 1.013 92 T CA -0.730 61.361 62.100 -0.014 0.000 0.990 92 T CB 1.608 70.554 68.868 0.130 0.000 1.023 92 T HN 0.764 nan 8.240 nan 0.000 0.447 93 G N 3.826 112.618 108.800 -0.015 0.000 4.142 93 G HA2 0.578 4.538 3.960 -0.000 0.000 0.310 93 G HA3 0.578 4.538 3.960 -0.000 0.000 0.310 93 G C -0.480 174.403 174.900 -0.027 0.000 1.384 93 G CA -0.661 44.423 45.100 -0.026 0.000 0.838 93 G HN 0.736 nan 8.290 nan 0.000 0.512 94 M N -0.755 118.824 119.600 -0.035 0.000 2.643 94 M HA 0.586 5.066 4.480 -0.000 0.000 0.276 94 M C -1.864 174.411 176.300 -0.042 0.000 1.200 94 M CA -0.892 54.394 55.300 -0.022 0.000 0.863 94 M CB 1.351 33.994 32.600 0.072 0.000 1.711 94 M HN -0.052 nan 8.290 nan 0.000 0.492 95 F N 1.974 121.959 119.950 0.058 0.000 2.578 95 F HA 0.142 4.668 4.527 -0.000 0.000 0.376 95 F C 1.734 177.564 175.800 0.050 0.000 1.085 95 F CA 0.172 58.203 58.000 0.051 0.000 1.260 95 F CB 0.551 39.574 39.000 0.038 0.000 1.095 95 F HN 0.721 nan 8.300 nan 0.000 0.573 96 L N 2.896 124.248 121.223 0.214 0.000 2.011 96 L HA -0.343 3.997 4.340 -0.000 0.000 0.225 96 L C 2.093 179.024 176.870 0.102 0.000 1.084 96 L CA 2.220 57.141 54.840 0.134 0.000 0.791 96 L CB -0.269 41.848 42.059 0.096 0.000 0.898 96 L HN 0.772 nan 8.230 nan 0.000 0.440 97 E N -1.856 118.403 120.200 0.099 0.000 2.505 97 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 97 E C 0.871 177.510 176.600 0.065 0.000 1.111 97 E CA 1.035 57.466 56.400 0.052 0.000 0.887 97 E CB -0.256 29.460 29.700 0.028 0.000 0.913 97 E HN 0.372 nan 8.360 nan 0.000 0.517 98 T N -0.380 114.239 114.554 0.108 0.000 3.132 98 T HA 0.080 4.429 4.350 -0.000 0.000 0.274 98 T C -0.283 174.477 174.700 0.099 0.000 1.011 98 T CA -0.372 61.791 62.100 0.106 0.000 0.899 98 T CB 0.158 69.120 68.868 0.157 0.000 1.089 98 T HN 0.276 nan 8.240 nan 0.000 0.543 99 E N 2.570 122.829 120.200 0.098 0.000 2.151 99 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 99 E C -0.093 176.564 176.600 0.095 0.000 0.936 99 E CA -0.548 55.920 56.400 0.113 0.000 0.777 99 E CB 0.955 30.752 29.700 0.162 0.000 1.108 99 E HN 0.259 nan 8.360 nan 0.000 0.401 100 S N 2.536 118.293 115.700 0.096 0.000 2.576 100 S HA 0.008 4.478 4.470 -0.000 0.000 0.276 100 S C 1.395 176.065 174.600 0.118 0.000 1.339 100 S CA -0.256 57.993 58.200 0.081 0.000 1.039 100 S CB 1.475 64.718 63.200 0.071 0.000 0.902 100 S HN 0.651 nan 8.310 nan 0.000 0.516 101 V N 0.145 120.113 119.914 0.089 0.000 2.626 101 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 101 V C 1.860 178.056 176.094 0.171 0.000 1.067 101 V CA 1.884 64.259 62.300 0.125 0.000 1.081 101 V CB -1.269 30.586 31.823 0.054 0.000 0.686 101 V HN 0.845 nan 8.190 nan 0.000 0.468 102 E N 0.585 120.855 120.200 0.115 0.000 2.072 102 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 102 E C 2.406 179.068 176.600 0.104 0.000 0.985 102 E CA 1.452 57.910 56.400 0.097 0.000 0.801 102 E CB -0.395 29.345 29.700 0.067 0.000 0.750 102 E HN 0.587 nan 8.360 nan 0.000 0.452 103 R N -0.570 119.999 120.500 0.116 0.000 2.073 103 R HA -0.065 4.274 4.340 -0.000 0.000 0.229 103 R C 2.122 178.494 176.300 0.120 0.000 1.120 103 R CA 0.850 57.011 56.100 0.102 0.000 0.967 103 R CB -0.299 30.062 30.300 0.102 0.000 0.862 103 R HN 0.211 nan 8.270 nan 0.000 0.436 104 F N 1.669 121.645 119.950 0.043 0.000 2.091 104 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 104 F C 2.254 178.081 175.800 0.044 0.000 1.103 104 F CA 1.731 59.759 58.000 0.046 0.000 1.228 104 F CB -0.063 38.959 39.000 0.038 0.000 0.984 104 F HN -0.095 nan 8.300 nan 0.000 0.477 105 R N 0.374 120.946 120.500 0.120 0.000 2.081 105 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 105 R C 2.317 178.600 176.300 -0.029 0.000 1.131 105 R CA 1.862 57.984 56.100 0.036 0.000 0.960 105 R CB -0.482 29.881 30.300 0.105 0.000 0.856 105 R HN 0.411 nan 8.270 nan 0.000 0.436 106 K N 0.486 120.885 120.400 -0.000 0.000 2.097 106 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 106 K C 1.816 178.400 176.600 -0.025 0.000 1.050 106 K CA 1.403 57.690 56.287 0.000 0.000 0.938 106 K CB -0.163 32.350 32.500 0.021 0.000 0.718 106 K HN -0.073 nan 8.250 nan 0.000 0.442 107 V N 1.381 121.258 119.914 -0.061 0.000 2.307 107 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 107 V C 2.433 178.463 176.094 -0.107 0.000 1.045 107 V CA 1.449 63.711 62.300 -0.063 0.000 1.024 107 V CB -0.200 31.583 31.823 -0.066 0.000 0.651 107 V HN 0.214 nan 8.190 nan 0.000 0.449 108 V N 0.198 119.974 119.914 -0.229 0.000 2.343 108 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 108 V C 2.569 178.615 176.094 -0.081 0.000 1.051 108 V CA 2.276 64.450 62.300 -0.209 0.000 1.036 108 V CB -0.696 30.941 31.823 -0.310 0.000 0.654 108 V HN 0.635 nan 8.190 nan 0.000 0.451 109 E N 0.688 120.859 120.200 -0.049 0.000 2.086 109 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 109 E C 1.883 178.506 176.600 0.038 0.000 1.012 109 E CA 2.149 58.553 56.400 0.007 0.000 0.812 109 E CB -0.372 29.338 29.700 0.017 0.000 0.743 109 E HN 0.635 nan 8.360 nan 0.000 0.453 110 I N 0.114 120.702 120.570 0.030 0.000 2.277 110 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 110 I C 1.797 177.950 176.117 0.059 0.000 1.094 110 I CA 0.894 62.226 61.300 0.053 0.000 1.393 110 I CB -0.319 37.705 38.000 0.041 0.000 1.078 110 I HN 0.095 nan 8.210 nan 0.000 0.417 111 N N 0.421 119.139 118.700 0.031 0.000 2.300 111 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 111 N C 1.555 177.071 175.510 0.010 0.000 1.016 111 N CA 1.009 54.073 53.050 0.022 0.000 0.876 111 N CB -0.015 38.472 38.487 0.000 0.000 0.979 111 N HN 0.182 nan 8.380 nan 0.000 0.432 112 L N 0.366 121.590 121.223 0.002 0.000 2.471 112 L HA 0.171 4.510 4.340 -0.000 0.000 0.186 112 L C 1.871 178.774 176.870 0.054 0.000 1.191 112 L CA 1.498 56.342 54.840 0.008 0.000 0.835 112 L CB -1.198 40.846 42.059 -0.024 0.000 1.092 112 L HN -0.026 nan 8.230 nan 0.000 0.495 113 T N -0.077 114.510 114.554 0.054 0.000 2.699 113 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 113 T C 1.704 176.513 174.700 0.182 0.000 1.036 113 T CA 1.383 63.556 62.100 0.120 0.000 1.147 113 T CB -1.088 67.834 68.868 0.091 0.000 0.862 113 T HN 0.548 nan 8.240 nan 0.000 0.446 114 G N 1.145 110.039 108.800 0.158 0.000 2.475 114 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 114 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 114 G C 1.782 176.791 174.900 0.181 0.000 1.125 114 G CA 1.159 46.398 45.100 0.231 0.000 0.755 114 G HN 0.567 nan 8.290 nan 0.000 0.565 115 V N -1.008 118.969 119.914 0.105 0.000 2.788 115 V HA 0.122 4.242 4.120 -0.000 0.000 0.251 115 V C 2.234 178.278 176.094 -0.083 0.000 1.068 115 V CA 1.576 63.890 62.300 0.023 0.000 1.090 115 V CB -0.465 31.377 31.823 0.031 0.000 0.710 115 V HN 0.245 nan 8.190 nan 0.000 0.467 116 F N 1.708 121.571 119.950 -0.145 0.000 2.084 116 F HA -0.052 4.475 4.527 -0.000 0.000 0.296 116 F C 1.965 177.590 175.800 -0.293 0.000 1.111 116 F CA 2.367 60.263 58.000 -0.173 0.000 1.224 116 F CB -0.411 38.524 39.000 -0.108 0.000 0.991 116 F HN 0.177 nan 8.300 nan 0.000 0.471 117 I N 0.684 120.942 120.570 -0.519 0.000 2.248 117 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 117 I C 2.703 178.025 176.117 -1.325 0.000 1.107 117 I CA 1.471 62.281 61.300 -0.817 0.000 1.373 117 I CB -1.413 36.324 38.000 -0.438 0.000 1.055 117 I HN 0.385 nan 8.210 nan 0.000 0.418 118 G N 0.459 108.316 108.800 -1.572 0.000 2.403 118 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 118 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 118 G C 1.716 176.085 174.900 -0.886 0.000 1.154 118 G CA 0.371 44.275 45.100 -1.993 0.000 0.784 118 G HN 0.202 nan 8.290 nan 0.000 0.538 119 M N 0.883 120.115 119.600 -0.612 0.000 2.064 119 M HA -0.004 4.475 4.480 -0.000 0.000 0.260 119 M C 2.669 178.725 176.300 -0.407 0.000 1.073 119 M CA 2.016 57.087 55.300 -0.383 0.000 1.124 119 M CB -0.273 32.176 32.600 -0.252 0.000 1.326 119 M HN 0.319 nan 8.290 nan 0.000 0.410 120 K N -0.300 119.753 120.400 -0.578 0.000 2.020 120 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 120 K C 1.710 178.102 176.600 -0.347 0.000 1.050 120 K CA 2.205 58.205 56.287 -0.479 0.000 0.929 120 K CB -1.063 31.031 32.500 -0.677 0.000 0.714 120 K HN 0.173 nan 8.250 nan 0.000 0.443 121 T N 1.194 115.503 114.554 -0.408 0.000 2.635 121 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 121 T C 1.986 176.601 174.700 -0.143 0.000 1.040 121 T CA 1.592 63.550 62.100 -0.236 0.000 1.156 121 T CB -0.405 68.335 68.868 -0.213 0.000 0.863 121 T HN 0.150 nan 8.240 nan 0.000 0.430 122 V N 0.932 120.744 119.914 -0.171 0.000 2.626 122 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 122 V C 2.193 178.244 176.094 -0.072 0.000 1.067 122 V CA 1.016 63.270 62.300 -0.078 0.000 1.081 122 V CB -0.594 31.192 31.823 -0.062 0.000 0.686 122 V HN 0.469 nan 8.190 nan 0.000 0.468 123 I N 1.185 121.691 120.570 -0.107 0.000 2.065 123 I HA -0.241 3.929 4.170 -0.000 0.000 0.236 123 I C 0.239 176.327 176.117 -0.050 0.000 1.028 123 I CA 2.508 63.761 61.300 -0.079 0.000 1.299 123 I CB -1.818 36.126 38.000 -0.094 0.000 1.015 123 I HN 0.348 nan 8.210 nan 0.000 0.396 124 P HA -0.282 nan 4.420 nan 0.000 0.216 124 P C 1.402 178.692 177.300 -0.017 0.000 1.157 124 P CA 2.638 65.721 63.100 -0.029 0.000 0.880 124 P CB -0.139 31.544 31.700 -0.028 0.000 0.791 125 A N 0.040 122.852 122.820 -0.013 0.000 1.873 125 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 125 A C 2.482 180.066 177.584 -0.000 0.000 1.193 125 A CA 2.629 54.666 52.037 0.000 0.000 0.629 125 A CB -1.588 17.419 19.000 0.012 0.000 0.826 125 A HN 0.148 nan 8.150 nan 0.000 0.447 126 M N -1.172 118.424 119.600 -0.006 0.000 2.296 126 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 126 M C 2.070 178.366 176.300 -0.008 0.000 1.064 126 M CA 1.319 56.616 55.300 -0.006 0.000 1.109 126 M CB -0.211 32.382 32.600 -0.012 0.000 1.396 126 M HN 0.339 nan 8.290 nan 0.000 0.430 127 K N 0.135 120.528 120.400 -0.012 0.000 2.097 127 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 127 K C 1.577 178.174 176.600 -0.005 0.000 1.050 127 K CA 1.482 57.764 56.287 -0.010 0.000 0.938 127 K CB -0.198 32.294 32.500 -0.013 0.000 0.718 127 K HN 0.210 nan 8.250 nan 0.000 0.442 128 D N 0.586 120.983 120.400 -0.004 0.000 2.178 128 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 128 D C 1.390 177.690 176.300 0.001 0.000 0.974 128 D CA 1.056 55.055 54.000 -0.001 0.000 0.841 128 D CB 0.087 40.887 40.800 -0.000 0.000 0.953 128 D HN 0.168 nan 8.370 nan 0.000 0.478 129 A N -0.873 121.947 122.820 0.001 0.000 2.238 129 A HA 0.453 4.773 4.320 -0.000 0.000 0.208 129 A C 1.713 179.298 177.584 0.001 0.000 1.177 129 A CA 0.853 52.892 52.037 0.003 0.000 0.804 129 A CB -0.552 18.451 19.000 0.005 0.000 0.823 129 A HN 0.477 nan 8.150 nan 0.000 0.482 130 G N -2.128 106.672 108.800 -0.000 0.000 2.160 130 G HA2 0.306 4.266 3.960 -0.000 0.000 0.244 130 G HA3 0.306 4.266 3.960 -0.000 0.000 0.244 130 G C 0.985 175.885 174.900 0.001 0.000 1.022 130 G CA 0.472 45.572 45.100 0.000 0.000 0.741 130 G HN 2.384 nan 8.290 nan 0.000 0.508 131 G N -2.603 106.196 108.800 -0.001 0.000 2.347 131 G HA2 0.665 4.625 3.960 -0.000 0.000 0.477 131 G HA3 0.665 4.625 3.960 -0.000 0.000 0.477 131 G C 0.282 175.181 174.900 -0.003 0.000 1.349 131 G CA 0.923 46.022 45.100 -0.001 0.000 1.000 131 G HN 2.465 nan 8.290 nan 0.000 0.605 132 G N -1.712 107.085 108.800 -0.004 0.000 2.342 132 G HA2 0.745 4.705 3.960 -0.000 0.000 0.297 132 G HA3 0.745 4.705 3.960 -0.000 0.000 0.297 132 G C -1.142 173.753 174.900 -0.008 0.000 1.313 132 G CA 0.852 45.949 45.100 -0.006 0.000 0.830 132 G HN 1.931 nan 8.290 nan 0.000 0.506 133 S N -0.558 115.136 115.700 -0.010 0.000 2.647 133 S HA 0.677 5.147 4.470 -0.000 0.000 0.300 133 S C -0.704 173.888 174.600 -0.014 0.000 1.129 133 S CA -0.637 57.556 58.200 -0.012 0.000 1.029 133 S CB 0.439 63.633 63.200 -0.010 0.000 1.007 133 S HN 0.559 nan 8.310 nan 0.000 0.484 134 I N 4.722 125.279 120.570 -0.022 0.000 2.339 134 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 134 I C -0.801 175.297 176.117 -0.030 0.000 0.994 134 I CA -0.925 60.360 61.300 -0.025 0.000 1.191 134 I CB 1.847 39.823 38.000 -0.040 0.000 1.343 134 I HN 0.272 nan 8.210 nan 0.000 0.458 135 V N 5.596 125.495 119.914 -0.025 0.000 2.350 135 V HA 0.334 4.454 4.120 -0.000 0.000 0.285 135 V C -0.285 175.783 176.094 -0.043 0.000 1.014 135 V CA -0.788 61.489 62.300 -0.038 0.000 0.831 135 V CB 1.207 33.012 31.823 -0.030 0.000 1.000 135 V HN 0.613 nan 8.190 nan 0.000 0.433 136 N N 4.976 123.633 118.700 -0.071 0.000 2.426 136 N HA 0.379 5.119 4.740 -0.000 0.000 0.257 136 N C -0.322 175.114 175.510 -0.124 0.000 1.002 136 N CA -0.555 52.448 53.050 -0.079 0.000 0.942 136 N CB 1.734 40.168 38.487 -0.087 0.000 1.112 136 N HN 0.451 nan 8.380 nan 0.000 0.499 137 I N 1.472 121.992 120.570 -0.083 0.000 2.357 137 I HA 0.015 4.185 4.170 -0.000 0.000 0.300 137 I C 1.532 177.577 176.117 -0.119 0.000 1.159 137 I CA 0.321 61.564 61.300 -0.095 0.000 1.339 137 I CB -1.141 36.839 38.000 -0.033 0.000 1.458 137 I HN 0.364 nan 8.210 nan 0.000 0.577 138 S N 4.610 120.164 115.700 -0.242 0.000 2.206 138 S HA 0.459 4.929 4.470 -0.000 0.000 0.233 138 S C 0.481 175.005 174.600 -0.126 0.000 1.255 138 S CA -0.002 58.052 58.200 -0.243 0.000 1.010 138 S CB 0.981 63.913 63.200 -0.447 0.000 0.970 138 S HN 0.684 nan 8.310 nan 0.000 0.437 139 S N -2.232 113.444 115.700 -0.039 0.000 2.656 139 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 139 S C 0.195 174.840 174.600 0.075 0.000 1.168 139 S CA 0.036 58.264 58.200 0.048 0.000 0.817 139 S CB 0.726 63.933 63.200 0.011 0.000 1.146 139 S HN 1.036 nan 8.310 nan 0.000 0.475 140 A N 0.837 123.691 122.820 0.057 0.000 2.168 140 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 140 A C 1.869 179.321 177.584 -0.219 0.000 1.152 140 A CA 1.420 53.408 52.037 -0.081 0.000 0.716 140 A CB -0.974 18.023 19.000 -0.004 0.000 0.794 140 A HN 1.236 nan 8.150 nan 0.000 0.465 141 A N -0.862 121.889 122.820 -0.115 0.000 2.123 141 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 141 A C 1.917 179.448 177.584 -0.089 0.000 1.152 141 A CA 1.101 53.099 52.037 -0.066 0.000 0.728 141 A CB -0.474 18.562 19.000 0.060 0.000 0.814 141 A HN 0.656 nan 8.150 nan 0.000 0.464 142 G N -1.231 107.381 108.800 -0.313 0.000 3.189 142 G HA2 0.359 4.319 3.960 -0.000 0.000 0.225 142 G HA3 0.359 4.319 3.960 -0.000 0.000 0.225 142 G C 0.906 175.013 174.900 -1.321 0.000 1.159 142 G CA 0.116 44.730 45.100 -0.810 0.000 0.763 142 G HN 0.377 nan 8.290 nan 0.000 0.549 143 L N -0.421 120.330 121.223 -0.786 0.000 2.781 143 L HA 0.506 4.846 4.340 -0.000 0.000 0.245 143 L C 0.718 177.422 176.870 -0.278 0.000 1.118 143 L CA 0.085 54.494 54.840 -0.717 0.000 0.918 143 L CB 0.174 41.890 42.059 -0.571 0.000 1.246 143 L HN 0.352 nan 8.230 nan 0.000 0.526 144 M N -2.779 116.846 119.600 0.042 0.000 2.949 144 M HA 0.544 5.023 4.480 -0.000 0.000 0.270 144 M C -0.757 175.730 176.300 0.313 0.000 1.221 144 M CA -0.666 54.776 55.300 0.236 0.000 0.818 144 M CB 1.424 34.009 32.600 -0.024 0.000 1.635 144 M HN -0.151 nan 8.290 nan 0.000 0.492 145 G N 2.123 111.020 108.800 0.161 0.000 2.444 145 G HA2 0.519 4.479 3.960 -0.000 0.000 0.303 145 G HA3 0.519 4.479 3.960 -0.000 0.000 0.303 145 G C -0.999 173.917 174.900 0.028 0.000 1.032 145 G CA -0.448 44.699 45.100 0.079 0.000 1.137 145 G HN 0.617 nan 8.290 nan 0.000 0.430 146 L N 2.421 123.665 121.223 0.035 0.000 2.289 146 L HA 0.556 4.896 4.340 -0.000 0.000 0.285 146 L C 0.981 177.865 176.870 0.023 0.000 1.049 146 L CA -0.783 54.047 54.840 -0.017 0.000 0.804 146 L CB 1.497 43.526 42.059 -0.050 0.000 1.195 146 L HN 0.572 nan 8.230 nan 0.000 0.428 147 A N 3.889 126.717 122.820 0.014 0.000 2.425 147 A HA 0.384 4.704 4.320 -0.000 0.000 0.242 147 A C 0.928 178.481 177.584 -0.052 0.000 1.077 147 A CA -0.155 51.875 52.037 -0.012 0.000 0.781 147 A CB 0.204 19.195 19.000 -0.014 0.000 1.020 147 A HN 0.952 nan 8.150 nan 0.000 0.494 148 L N -0.458 120.681 121.223 -0.140 0.000 4.884 148 L HA -0.292 4.048 4.340 -0.000 0.000 0.430 148 L C 1.656 178.518 176.870 -0.014 0.000 1.087 148 L CA 1.262 55.996 54.840 -0.176 0.000 1.033 148 L CB -2.592 39.313 42.059 -0.256 0.000 2.030 148 L HN 0.975 nan 8.230 nan 0.000 0.762 149 T N -4.862 109.734 114.554 0.069 0.000 3.081 149 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 149 T C 1.344 176.166 174.700 0.203 0.000 1.100 149 T CA 0.780 62.989 62.100 0.182 0.000 1.038 149 T CB 1.024 70.061 68.868 0.280 0.000 0.962 149 T HN 0.462 nan 8.240 nan 0.000 0.516 150 S N 2.452 118.244 115.700 0.153 0.000 4.087 150 S HA -0.399 4.071 4.470 -0.000 0.000 0.538 150 S C 2.027 176.797 174.600 0.283 0.000 0.945 150 S CA 3.837 62.156 58.200 0.199 0.000 3.411 150 S CB -1.685 61.635 63.200 0.198 0.000 2.332 150 S HN 1.131 nan 8.310 nan 0.000 0.465 151 S N -0.047 115.844 115.700 0.319 0.000 2.382 151 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 151 S C 1.767 176.403 174.600 0.059 0.000 1.027 151 S CA 1.826 60.114 58.200 0.146 0.000 0.991 151 S CB -0.961 62.205 63.200 -0.058 0.000 0.823 151 S HN 0.809 nan 8.310 nan 0.000 0.469 152 Y N 2.923 123.238 120.300 0.025 0.000 2.224 152 Y HA 0.111 4.661 4.550 -0.000 0.000 0.289 152 Y C 2.398 178.343 175.900 0.076 0.000 1.146 152 Y CA 0.910 59.026 58.100 0.026 0.000 1.182 152 Y CB -0.982 37.498 38.460 0.033 0.000 0.983 152 Y HN 0.311 nan 8.280 nan 0.000 0.524 153 G N -0.205 108.659 108.800 0.107 0.000 2.434 153 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 153 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 153 G C 1.897 176.899 174.900 0.170 0.000 1.202 153 G CA 1.117 46.293 45.100 0.126 0.000 0.788 153 G HN 0.581 nan 8.290 nan 0.000 0.539 154 A N 1.471 124.377 122.820 0.144 0.000 1.869 154 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 154 A C 2.787 180.427 177.584 0.093 0.000 1.203 154 A CA 3.524 55.645 52.037 0.139 0.000 0.638 154 A CB -1.162 17.968 19.000 0.217 0.000 0.831 154 A HN 0.919 nan 8.150 nan 0.000 0.450 155 S N -0.733 114.957 115.700 -0.018 0.000 2.382 155 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 155 S C 1.801 176.364 174.600 -0.060 0.000 1.027 155 S CA 1.445 59.610 58.200 -0.058 0.000 0.991 155 S CB -0.257 62.876 63.200 -0.112 0.000 0.823 155 S HN 0.459 nan 8.310 nan 0.000 0.469 156 K N 0.454 120.779 120.400 -0.124 0.000 2.155 156 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 156 K C 1.523 178.069 176.600 -0.089 0.000 1.052 156 K CA 0.852 57.032 56.287 -0.178 0.000 0.948 156 K CB -0.547 31.744 32.500 -0.349 0.000 0.728 156 K HN 0.603 nan 8.250 nan 0.000 0.448 157 W N 1.002 122.253 121.300 -0.082 0.000 2.436 157 W HA -0.019 4.641 4.660 -0.000 0.000 0.284 157 W C 2.281 178.782 176.519 -0.031 0.000 1.225 157 W CA 1.456 58.778 57.345 -0.039 0.000 1.271 157 W CB -0.718 28.720 29.460 -0.036 0.000 1.114 157 W HN 0.203 nan 8.180 nan 0.000 0.559 158 G N -0.001 108.902 108.800 0.171 0.000 2.480 158 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 158 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 158 G C 1.483 176.402 174.900 0.032 0.000 1.200 158 G CA 1.738 46.888 45.100 0.083 0.000 0.782 158 G HN 0.091 nan 8.290 nan 0.000 0.554 159 V N 1.009 120.918 119.914 -0.008 0.000 2.469 159 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 159 V C 2.787 178.852 176.094 -0.048 0.000 1.064 159 V CA 2.337 64.615 62.300 -0.037 0.000 1.066 159 V CB -0.495 31.283 31.823 -0.077 0.000 0.667 159 V HN 0.496 nan 8.190 nan 0.000 0.461 160 R N 0.390 120.863 120.500 -0.044 0.000 2.057 160 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 160 R C 2.385 178.683 176.300 -0.003 0.000 1.136 160 R CA 1.787 57.868 56.100 -0.031 0.000 0.952 160 R CB -0.876 29.398 30.300 -0.043 0.000 0.848 160 R HN 0.439 nan 8.270 nan 0.000 0.430 161 G N 1.278 110.097 108.800 0.031 0.000 2.422 161 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 161 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 161 G C 1.312 176.225 174.900 0.022 0.000 1.146 161 G CA 0.728 45.853 45.100 0.043 0.000 0.769 161 G HN 0.334 nan 8.290 nan 0.000 0.547 162 L N 1.135 122.369 121.223 0.018 0.000 2.265 162 L HA 0.058 4.398 4.340 -0.000 0.000 0.215 162 L C 2.639 179.513 176.870 0.007 0.000 1.117 162 L CA 1.868 56.717 54.840 0.016 0.000 0.782 162 L CB -0.294 41.778 42.059 0.022 0.000 0.914 162 L HN 0.141 nan 8.230 nan 0.000 0.441 163 S N -0.805 114.889 115.700 -0.010 0.000 2.395 163 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 163 S C 1.817 176.406 174.600 -0.019 0.000 1.027 163 S CA 0.819 59.005 58.200 -0.023 0.000 0.965 163 S CB -0.081 63.093 63.200 -0.043 0.000 0.812 163 S HN 0.487 nan 8.310 nan 0.000 0.482 164 K N 1.429 121.822 120.400 -0.012 0.000 2.057 164 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 164 K C 2.200 178.794 176.600 -0.009 0.000 1.050 164 K CA 1.307 57.587 56.287 -0.012 0.000 0.935 164 K CB -0.557 31.940 32.500 -0.005 0.000 0.715 164 K HN 0.407 nan 8.250 nan 0.000 0.439 165 L N -1.239 119.984 121.223 -0.001 0.000 2.072 165 L HA 0.087 4.426 4.340 -0.000 0.000 0.205 165 L C 2.452 179.321 176.870 -0.001 0.000 1.079 165 L CA 1.480 56.321 54.840 0.001 0.000 0.752 165 L CB -0.763 41.300 42.059 0.008 0.000 0.906 165 L HN -0.074 nan 8.230 nan 0.000 0.436 166 A N 0.516 123.336 122.820 -0.000 0.000 1.972 166 A HA 0.026 4.345 4.320 -0.000 0.000 0.219 166 A C 2.540 180.113 177.584 -0.017 0.000 1.169 166 A CA 1.716 53.749 52.037 -0.006 0.000 0.635 166 A CB -0.895 18.098 19.000 -0.010 0.000 0.810 166 A HN 0.597 nan 8.150 nan 0.000 0.446 167 A N -0.294 122.513 122.820 -0.021 0.000 1.855 167 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 167 A C 2.391 179.959 177.584 -0.028 0.000 1.191 167 A CA 1.917 53.936 52.037 -0.030 0.000 0.613 167 A CB -1.234 17.743 19.000 -0.037 0.000 0.829 167 A HN 1.146 nan 8.150 nan 0.000 0.442 168 V N 0.014 119.915 119.914 -0.022 0.000 2.343 168 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 168 V C 1.981 178.067 176.094 -0.013 0.000 1.051 168 V CA 2.840 65.128 62.300 -0.019 0.000 1.036 168 V CB -0.782 31.033 31.823 -0.015 0.000 0.654 168 V HN 0.673 nan 8.190 nan 0.000 0.451 169 E N 0.456 120.650 120.200 -0.009 0.000 2.017 169 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 169 E C 1.990 178.584 176.600 -0.009 0.000 0.997 169 E CA 1.908 58.304 56.400 -0.006 0.000 0.804 169 E CB -0.306 29.392 29.700 -0.002 0.000 0.757 169 E HN 0.645 nan 8.360 nan 0.000 0.448 170 L N 0.506 121.721 121.223 -0.014 0.000 2.627 170 L HA 0.120 4.459 4.340 -0.000 0.000 0.233 170 L C 2.166 179.028 176.870 -0.013 0.000 1.144 170 L CA 0.018 54.849 54.840 -0.015 0.000 0.892 170 L CB -0.149 41.897 42.059 -0.022 0.000 1.039 170 L HN 0.173 nan 8.230 nan 0.000 0.442 171 G N 0.587 109.380 108.800 -0.013 0.000 2.450 171 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 171 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 171 G C 1.588 176.490 174.900 0.003 0.000 1.130 171 G CA 1.443 46.537 45.100 -0.011 0.000 0.760 171 G HN 0.460 nan 8.290 nan 0.000 0.557 172 T N -1.998 112.558 114.554 0.004 0.000 3.100 172 T HA 0.115 4.465 4.350 -0.000 0.000 0.253 172 T C 1.250 175.954 174.700 0.007 0.000 1.118 172 T CA 0.777 62.883 62.100 0.010 0.000 1.058 172 T CB 0.265 69.138 68.868 0.008 0.000 0.953 172 T HN 0.151 nan 8.240 nan 0.000 0.515 173 D N 1.372 121.773 120.400 0.002 0.000 2.349 173 D HA 0.184 4.823 4.640 -0.000 0.000 0.214 173 D C 0.691 176.992 176.300 0.001 0.000 1.063 173 D CA -0.126 53.874 54.000 -0.001 0.000 0.847 173 D CB 0.154 40.950 40.800 -0.007 0.000 0.933 173 D HN 0.306 nan 8.370 nan 0.000 0.513 174 R N 0.004 120.507 120.500 0.006 0.000 3.878 174 R HA -0.151 4.189 4.340 -0.000 0.000 0.330 174 R C -0.194 176.108 176.300 0.002 0.000 1.186 174 R CA 0.405 56.511 56.100 0.010 0.000 0.885 174 R CB -1.879 28.429 30.300 0.013 0.000 1.377 174 R HN 0.258 nan 8.270 nan 0.000 0.523 175 I N 1.872 122.438 120.570 -0.006 0.000 2.297 175 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 175 I C 0.519 176.626 176.117 -0.017 0.000 1.033 175 I CA -0.308 60.984 61.300 -0.014 0.000 1.253 175 I CB 0.952 38.939 38.000 -0.021 0.000 1.396 175 I HN 0.010 nan 8.210 nan 0.000 0.476 176 R N 5.189 125.679 120.500 -0.016 0.000 2.349 176 R HA 0.616 4.956 4.340 -0.000 0.000 0.299 176 R C -1.017 175.266 176.300 -0.029 0.000 1.027 176 R CA -0.536 55.550 56.100 -0.023 0.000 0.958 176 R CB 1.526 31.817 30.300 -0.016 0.000 1.047 176 R HN 0.345 nan 8.270 nan 0.000 0.468 177 V N 2.831 122.724 119.914 -0.036 0.000 2.525 177 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 177 V C -0.660 175.408 176.094 -0.043 0.000 1.034 177 V CA -0.980 61.296 62.300 -0.039 0.000 0.863 177 V CB 1.720 33.520 31.823 -0.039 0.000 0.999 177 V HN 0.849 nan 8.190 nan 0.000 0.423 178 N N 1.415 120.086 118.700 -0.048 0.000 2.571 178 N HA 0.794 5.534 4.740 -0.000 0.000 0.273 178 N C -1.022 174.439 175.510 -0.082 0.000 1.340 178 N CA -0.807 52.211 53.050 -0.053 0.000 0.789 178 N CB 2.279 40.740 38.487 -0.042 0.000 1.514 178 N HN 0.791 nan 8.380 nan 0.000 0.499 179 S N -0.642 114.990 115.700 -0.113 0.000 2.513 179 S HA 0.750 5.220 4.470 -0.000 0.000 0.299 179 S C -0.943 173.472 174.600 -0.309 0.000 1.087 179 S CA -0.684 57.366 58.200 -0.250 0.000 1.012 179 S CB 1.298 64.276 63.200 -0.370 0.000 1.044 179 S HN 0.251 nan 8.310 nan 0.000 0.485 180 V N 3.279 122.990 119.914 -0.338 0.000 2.483 180 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 180 V C -0.526 175.371 176.094 -0.330 0.000 1.035 180 V CA -0.616 61.557 62.300 -0.212 0.000 0.896 180 V CB 1.366 33.131 31.823 -0.096 0.000 0.986 180 V HN 0.961 nan 8.190 nan 0.000 0.447 181 H N 3.907 122.949 119.070 -0.047 0.000 2.736 181 H HA 0.325 4.881 4.556 -0.000 0.000 0.271 181 H C -2.703 172.623 175.328 -0.004 0.000 1.184 181 H CA -1.863 54.154 56.048 -0.052 0.000 1.378 181 H CB 1.688 31.390 29.762 -0.099 0.000 1.428 181 H HN 0.411 nan 8.280 nan 0.000 0.500 182 P HA 0.086 nan 4.420 nan 0.000 0.281 182 P C 0.811 178.216 177.300 0.175 0.000 1.252 182 P CA -0.021 63.144 63.100 0.109 0.000 0.778 182 P CB 1.407 33.152 31.700 0.075 0.000 0.895 183 G N 2.302 111.221 108.800 0.198 0.000 2.666 183 G HA2 0.314 4.274 3.960 -0.000 0.000 0.207 183 G HA3 0.314 4.274 3.960 -0.000 0.000 0.207 183 G C -0.272 174.714 174.900 0.145 0.000 1.481 183 G CA -0.417 44.916 45.100 0.387 0.000 1.071 183 G HN 0.359 nan 8.290 nan 0.000 0.572 184 M N 0.972 120.424 119.600 -0.246 0.000 2.246 184 M HA 0.324 4.804 4.480 -0.000 0.000 0.350 184 M C -0.289 175.846 176.300 -0.276 0.000 1.406 184 M CA 0.564 55.580 55.300 -0.474 0.000 1.089 184 M CB 0.310 32.200 32.600 -1.183 0.000 1.782 184 M HN 0.291 nan 8.290 nan 0.000 0.457 185 T N 4.408 118.874 114.554 -0.146 0.000 2.893 185 T HA 0.299 4.649 4.350 -0.000 0.000 0.293 185 T C -1.613 173.072 174.700 -0.026 0.000 1.027 185 T CA -0.431 61.628 62.100 -0.068 0.000 0.988 185 T CB 0.831 69.678 68.868 -0.035 0.000 1.043 185 T HN 0.375 nan 8.240 nan 0.000 0.461 186 Y N 2.385 122.633 120.300 -0.087 0.000 2.393 186 Y HA 0.526 5.075 4.550 -0.000 0.000 0.338 186 Y C 0.234 176.108 175.900 -0.043 0.000 1.029 186 Y CA 0.095 58.157 58.100 -0.063 0.000 1.239 186 Y CB 0.652 39.080 38.460 -0.053 0.000 1.170 186 Y HN 0.609 nan 8.280 nan 0.000 0.515 187 T N 8.177 122.284 114.554 -0.745 0.000 2.993 187 T HA 0.288 4.638 4.350 -0.000 0.000 0.312 187 T C -2.125 172.155 174.700 -0.701 0.000 1.115 187 T CA -1.933 59.823 62.100 -0.573 0.000 1.027 187 T CB 1.718 70.430 68.868 -0.260 0.000 1.116 187 T HN 0.371 nan 8.240 nan 0.000 0.464 188 P HA -0.220 nan 4.420 nan 0.000 0.219 188 P C 1.558 178.741 177.300 -0.195 0.000 1.149 188 P CA 1.513 64.420 63.100 -0.322 0.000 0.835 188 P CB -0.027 31.574 31.700 -0.166 0.000 0.778 189 M N -0.791 118.699 119.600 -0.183 0.000 2.099 189 M HA -0.097 4.382 4.480 -0.000 0.000 0.262 189 M C 1.720 177.963 176.300 -0.095 0.000 1.067 189 M CA 2.752 57.984 55.300 -0.113 0.000 1.124 189 M CB -2.383 30.156 32.600 -0.102 0.000 1.353 189 M HN -0.105 nan 8.290 nan 0.000 0.410 190 T N -1.939 112.537 114.554 -0.129 0.000 3.035 190 T HA 0.274 4.623 4.350 -0.000 0.000 0.268 190 T C 1.911 176.623 174.700 0.020 0.000 1.109 190 T CA 0.951 63.014 62.100 -0.060 0.000 1.119 190 T CB -0.999 67.829 68.868 -0.066 0.000 0.900 190 T HN 0.509 nan 8.240 nan 0.000 0.503 191 A N 2.127 124.950 122.820 0.004 0.000 1.898 191 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 191 A C 1.821 179.458 177.584 0.087 0.000 1.181 191 A CA 0.851 52.998 52.037 0.183 0.000 0.620 191 A CB -0.264 18.848 19.000 0.186 0.000 0.819 191 A HN 0.465 nan 8.150 nan 0.000 0.442 192 E N 0.442 120.657 120.200 0.026 0.000 2.392 192 E HA 0.210 4.559 4.350 -0.000 0.000 0.307 192 E C -0.082 176.525 176.600 0.012 0.000 1.505 192 E CA 0.342 56.752 56.400 0.016 0.000 1.716 192 E CB -0.213 29.485 29.700 -0.003 0.000 1.450 192 E HN 0.519 nan 8.360 nan 0.000 0.484 193 T N -2.118 112.453 114.554 0.030 0.000 3.367 193 T HA 0.219 4.569 4.350 -0.000 0.000 0.273 193 T C 1.096 175.823 174.700 0.046 0.000 0.879 193 T CA 0.195 62.312 62.100 0.029 0.000 0.952 193 T CB 0.852 69.734 68.868 0.022 0.000 1.236 193 T HN 0.329 nan 8.240 nan 0.000 0.532 194 G N 1.135 109.973 108.800 0.063 0.000 2.273 194 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.162 194 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.162 194 G C -0.129 174.821 174.900 0.082 0.000 1.006 194 G CA -0.612 44.525 45.100 0.062 0.000 0.704 194 G HN 0.350 nan 8.290 nan 0.000 0.487 195 I N 1.471 122.110 120.570 0.115 0.000 2.692 195 I HA 0.393 4.563 4.170 -0.000 0.000 0.284 195 I C 0.902 177.096 176.117 0.129 0.000 1.159 195 I CA 0.129 61.516 61.300 0.146 0.000 1.423 195 I CB 0.746 38.838 38.000 0.153 0.000 1.380 195 I HN 0.148 nan 8.210 nan 0.000 0.580 196 R N 4.632 125.158 120.500 0.043 0.000 2.599 196 R HA 0.350 4.690 4.340 -0.000 0.000 0.295 196 R C -0.552 175.627 176.300 -0.202 0.000 0.963 196 R CA -0.793 55.233 56.100 -0.123 0.000 0.883 196 R CB 2.168 32.419 30.300 -0.081 0.000 1.171 196 R HN 0.612 nan 8.270 nan 0.000 0.450 197 Q N 1.283 120.799 119.800 -0.473 0.000 2.259 197 Q HA 0.683 5.023 4.340 -0.000 0.000 0.246 197 Q C -0.138 175.744 176.000 -0.197 0.000 0.920 197 Q CA -0.711 54.889 55.803 -0.339 0.000 0.895 197 Q CB 1.771 30.209 28.738 -0.500 0.000 1.220 197 Q HN 0.729 nan 8.270 nan 0.000 0.439 198 G N 0.868 109.602 108.800 -0.111 0.000 2.465 198 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.681 198 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.681 198 G C -1.289 173.585 174.900 -0.043 0.000 1.340 198 G CA -0.769 44.286 45.100 -0.075 0.000 0.884 198 G HN 0.796 nan 8.290 nan 0.000 0.650 199 E N 0.094 120.275 120.200 -0.032 0.000 2.568 199 E HA 0.395 4.745 4.350 -0.000 0.000 0.262 199 E C 1.716 178.307 176.600 -0.015 0.000 0.961 199 E CA 2.221 58.609 56.400 -0.019 0.000 0.945 199 E CB 0.150 29.840 29.700 -0.017 0.000 0.924 199 E HN 2.349 nan 8.360 nan 0.000 0.467 200 G N 4.390 113.186 108.800 -0.006 0.000 2.216 200 G HA2 -0.400 3.559 3.960 -0.000 0.000 0.269 200 G HA3 -0.400 3.559 3.960 -0.000 0.000 0.269 200 G C 0.952 175.847 174.900 -0.009 0.000 0.981 200 G CA 0.723 45.819 45.100 -0.006 0.000 0.658 200 G HN 0.608 nan 8.290 nan 0.000 0.539 201 N N -0.782 117.916 118.700 -0.002 0.000 2.571 201 N HA 0.095 4.835 4.740 -0.000 0.000 0.189 201 N C -0.089 175.452 175.510 0.050 0.000 1.154 201 N CA 0.612 53.664 53.050 0.002 0.000 0.907 201 N CB -0.121 38.355 38.487 -0.017 0.000 0.977 201 N HN 0.630 nan 8.380 nan 0.000 0.449 202 Y N 0.102 120.352 120.300 -0.084 0.000 2.489 202 Y HA 0.260 4.810 4.550 -0.000 0.000 0.339 202 Y C -2.087 173.752 175.900 -0.101 0.000 1.135 202 Y CA -1.623 56.410 58.100 -0.113 0.000 1.321 202 Y CB 1.402 39.761 38.460 -0.168 0.000 1.098 202 Y HN -0.055 nan 8.280 nan 0.000 0.590 203 P HA -0.088 nan 4.420 nan 0.000 0.230 203 P C 0.121 177.364 177.300 -0.094 0.000 1.158 203 P CA 1.150 64.192 63.100 -0.096 0.000 0.769 203 P CB 0.493 32.135 31.700 -0.096 0.000 0.807 204 N N -0.391 118.168 118.700 -0.234 0.000 2.362 204 N HA 0.047 4.787 4.740 -0.000 0.000 0.211 204 N C -0.012 175.544 175.510 0.076 0.000 1.170 204 N CA 0.481 53.465 53.050 -0.110 0.000 0.828 204 N CB -0.066 38.301 38.487 -0.200 0.000 1.034 204 N HN 0.109 nan 8.380 nan 0.000 0.475 205 T N -0.753 113.864 114.554 0.105 0.000 2.952 205 T HA 0.304 4.654 4.350 -0.000 0.000 0.305 205 T C -1.985 172.767 174.700 0.088 0.000 1.064 205 T CA -1.942 60.224 62.100 0.110 0.000 1.008 205 T CB 1.593 70.432 68.868 -0.047 0.000 1.078 205 T HN -0.235 nan 8.240 nan 0.000 0.459 206 P HA -0.179 nan 4.420 nan 0.000 0.221 206 P C 1.641 178.969 177.300 0.047 0.000 1.160 206 P CA 1.808 64.948 63.100 0.066 0.000 0.933 206 P CB 0.011 31.752 31.700 0.069 0.000 0.793 207 M N -2.875 116.749 119.600 0.041 0.000 2.530 207 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 207 M C 1.477 177.790 176.300 0.022 0.000 1.067 207 M CA 1.610 56.925 55.300 0.025 0.000 1.071 207 M CB -0.883 31.726 32.600 0.015 0.000 1.405 207 M HN 0.210 nan 8.290 nan 0.000 0.478 208 G N 1.074 109.895 108.800 0.035 0.000 2.199 208 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 208 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 208 G C -0.015 174.917 174.900 0.053 0.000 0.982 208 G CA 0.715 45.837 45.100 0.036 0.000 0.632 208 G HN 0.503 nan 8.290 nan 0.000 0.529 209 R N -0.940 119.583 120.500 0.039 0.000 2.752 209 R HA 0.729 5.069 4.340 -0.000 0.000 0.271 209 R C -0.027 176.228 176.300 -0.075 0.000 1.026 209 R CA -0.470 55.647 56.100 0.028 0.000 0.901 209 R CB 0.210 30.508 30.300 -0.004 0.000 1.243 209 R HN 1.246 nan 8.270 nan 0.000 0.463 210 V N -0.846 118.993 119.914 -0.125 0.000 3.051 210 V HA 0.772 4.892 4.120 -0.000 0.000 0.306 210 V C 0.653 176.685 176.094 -0.102 0.000 1.083 210 V CA 0.265 62.430 62.300 -0.225 0.000 1.104 210 V CB 0.586 32.305 31.823 -0.172 0.000 1.027 210 V HN 0.921 nan 8.190 nan 0.000 0.483 214 P HA -0.134 nan 4.420 nan 0.000 0.217 214 P C 1.272 178.574 177.300 0.003 0.000 1.148 214 P CA 2.050 65.150 63.100 -0.001 0.000 0.828 214 P CB 0.146 31.840 31.700 -0.011 0.000 0.783 215 G N -0.101 108.703 108.800 0.007 0.000 2.443 215 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 215 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 215 G C 1.345 176.248 174.900 0.005 0.000 1.131 215 G CA 0.389 45.492 45.100 0.006 0.000 0.775 215 G HN 0.305 nan 8.290 nan 0.000 0.547 216 E N 0.113 120.317 120.200 0.007 0.000 2.152 216 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 216 E C 2.353 178.958 176.600 0.007 0.000 0.983 216 E CA 0.455 56.859 56.400 0.007 0.000 0.818 216 E CB 0.008 29.712 29.700 0.007 0.000 0.758 216 E HN 0.381 nan 8.360 nan 0.000 0.467 217 I N 1.171 121.745 120.570 0.006 0.000 2.339 217 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 217 I C 2.606 178.724 176.117 0.003 0.000 1.096 217 I CA 0.816 62.120 61.300 0.007 0.000 1.408 217 I CB -1.605 36.400 38.000 0.007 0.000 1.092 217 I HN -0.049 nan 8.210 nan 0.000 0.423 218 A N 1.623 124.444 122.820 0.001 0.000 1.917 218 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 218 A C 2.506 180.089 177.584 -0.002 0.000 1.182 218 A CA 2.197 54.233 52.037 -0.001 0.000 0.633 218 A CB -1.484 17.515 19.000 -0.001 0.000 0.819 218 A HN 0.452 nan 8.150 nan 0.000 0.448 219 G N -0.726 108.074 108.800 0.000 0.000 2.442 219 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.219 219 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.219 219 G C 1.720 176.620 174.900 0.000 0.000 1.141 219 G CA 1.598 46.698 45.100 0.000 0.000 0.763 219 G HN 0.856 nan 8.290 nan 0.000 0.554 220 A N 0.117 122.938 122.820 0.002 0.000 1.872 220 A HA 0.128 4.448 4.320 -0.000 0.000 0.214 220 A C 2.600 180.182 177.584 -0.003 0.000 1.187 220 A CA 1.699 53.737 52.037 0.002 0.000 0.614 220 A CB -0.674 18.329 19.000 0.005 0.000 0.826 220 A HN 0.263 nan 8.150 nan 0.000 0.442 221 V N -0.013 119.897 119.914 -0.006 0.000 2.324 221 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 221 V C 2.532 178.620 176.094 -0.010 0.000 1.060 221 V CA 2.173 64.466 62.300 -0.011 0.000 1.042 221 V CB -0.888 30.928 31.823 -0.010 0.000 0.650 221 V HN 0.377 nan 8.190 nan 0.000 0.450 222 V N -0.097 119.812 119.914 -0.007 0.000 2.548 222 V HA -0.200 3.919 4.120 -0.000 0.000 0.249 222 V C 2.494 178.584 176.094 -0.006 0.000 1.055 222 V CA 1.895 64.191 62.300 -0.008 0.000 1.065 222 V CB -0.707 31.111 31.823 -0.008 0.000 0.681 222 V HN 0.533 nan 8.190 nan 0.000 0.462 223 K N 0.701 121.099 120.400 -0.003 0.000 2.026 223 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 223 K C 2.001 178.601 176.600 -0.001 0.000 1.048 223 K CA 1.786 58.073 56.287 -0.000 0.000 0.929 223 K CB -0.344 32.157 32.500 0.002 0.000 0.713 223 K HN 0.444 nan 8.250 nan 0.000 0.439 224 L N 0.863 122.083 121.223 -0.004 0.000 2.376 224 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 224 L C 2.279 179.144 176.870 -0.008 0.000 1.133 224 L CA 0.011 54.847 54.840 -0.007 0.000 0.816 224 L CB -0.158 41.893 42.059 -0.014 0.000 0.933 224 L HN 0.105 nan 8.230 nan 0.000 0.449 225 L N -0.798 120.419 121.223 -0.009 0.000 2.341 225 L HA 0.065 4.405 4.340 -0.000 0.000 0.214 225 L C 1.627 178.492 176.870 -0.009 0.000 1.115 225 L CA 0.594 55.428 54.840 -0.010 0.000 0.820 225 L CB -0.269 41.782 42.059 -0.012 0.000 0.944 225 L HN 0.273 nan 8.230 nan 0.000 0.452 226 S N -2.333 113.363 115.700 -0.006 0.000 2.707 226 S HA 0.149 4.618 4.470 -0.000 0.000 0.276 226 S C 0.700 175.301 174.600 0.001 0.000 1.179 226 S CA -0.513 57.685 58.200 -0.004 0.000 0.992 226 S CB 0.822 64.020 63.200 -0.004 0.000 1.030 226 S HN 0.124 nan 8.310 nan 0.000 0.554 227 D N 0.379 120.780 120.400 0.002 0.000 2.349 227 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 227 D C 1.386 177.695 176.300 0.014 0.000 1.029 227 D CA 0.522 54.527 54.000 0.008 0.000 0.879 227 D CB -0.358 40.445 40.800 0.005 0.000 0.906 227 D HN 0.641 nan 8.370 nan 0.000 0.528 228 T N -0.543 114.018 114.554 0.011 0.000 2.904 228 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 228 T C 1.457 176.172 174.700 0.025 0.000 1.059 228 T CA 0.898 63.006 62.100 0.015 0.000 1.137 228 T CB 0.009 68.883 68.868 0.010 0.000 0.879 228 T HN 0.139 nan 8.240 nan 0.000 0.467 229 S N 1.674 117.389 115.700 0.025 0.000 2.596 229 S HA 0.191 4.661 4.470 -0.000 0.000 0.248 229 S C 1.702 176.331 174.600 0.048 0.000 1.162 229 S CA -0.145 58.075 58.200 0.034 0.000 1.185 229 S CB -0.269 62.942 63.200 0.017 0.000 0.833 229 S HN 0.453 nan 8.310 nan 0.000 0.472 230 S N 0.337 116.075 115.700 0.062 0.000 2.399 230 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 230 S C 1.039 175.730 174.600 0.151 0.000 1.022 230 S CA 0.580 58.828 58.200 0.079 0.000 0.983 230 S CB -0.721 62.515 63.200 0.060 0.000 0.803 230 S HN 0.662 nan 8.310 nan 0.000 0.480 231 Y N 2.017 122.314 120.300 -0.005 0.000 2.571 231 Y HA 0.513 5.063 4.550 -0.000 0.000 0.275 231 Y C -0.302 175.596 175.900 -0.004 0.000 1.179 231 Y CA -1.502 56.595 58.100 -0.004 0.000 1.242 231 Y CB 0.114 38.572 38.460 -0.003 0.000 1.126 231 Y HN 0.033 nan 8.280 nan 0.000 0.524 232 V N 2.039 121.950 119.914 -0.006 0.000 2.350 232 V HA 0.476 4.596 4.120 -0.000 0.000 0.276 232 V C -0.299 175.747 176.094 -0.079 0.000 1.028 232 V CA -0.190 62.070 62.300 -0.066 0.000 0.860 232 V CB 0.860 32.674 31.823 -0.015 0.000 0.990 232 V HN 0.345 nan 8.190 nan 0.000 0.453 233 T N 0.560 115.043 114.554 -0.119 0.000 2.932 233 T HA 0.642 4.992 4.350 -0.000 0.000 0.318 233 T C 0.673 175.320 174.700 -0.088 0.000 1.265 233 T CA -0.052 61.994 62.100 -0.090 0.000 1.036 233 T CB 1.682 70.495 68.868 -0.091 0.000 1.209 233 T HN 1.355 nan 8.240 nan 0.000 0.484 234 G N 0.326 109.090 108.800 -0.061 0.000 2.155 234 G HA2 0.085 4.044 3.960 -0.000 0.000 0.257 234 G HA3 0.085 4.044 3.960 -0.000 0.000 0.257 234 G C 0.290 175.167 174.900 -0.039 0.000 0.983 234 G CA 0.174 45.245 45.100 -0.048 0.000 0.676 234 G HN 1.497 nan 8.290 nan 0.000 0.528 235 A N 0.029 122.826 122.820 -0.038 0.000 2.293 235 A HA 0.755 5.075 4.320 -0.000 0.000 0.302 235 A C 0.340 177.928 177.584 0.007 0.000 1.119 235 A CA 0.209 52.233 52.037 -0.022 0.000 0.823 235 A CB 0.594 19.578 19.000 -0.027 0.000 1.097 235 A HN 1.030 nan 8.150 nan 0.000 0.491 236 E N 1.351 121.571 120.200 0.034 0.000 2.220 236 E HA 0.493 4.843 4.350 -0.000 0.000 0.256 236 E C -1.819 174.846 176.600 0.108 0.000 0.881 236 E CA -0.672 55.806 56.400 0.130 0.000 0.766 236 E CB 1.372 31.167 29.700 0.158 0.000 1.187 236 E HN 0.370 nan 8.360 nan 0.000 0.419 237 L N 3.123 124.426 121.223 0.134 0.000 2.276 237 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 237 L C -0.717 176.230 176.870 0.129 0.000 1.024 237 L CA -0.317 54.575 54.840 0.085 0.000 0.826 237 L CB 1.091 43.174 42.059 0.039 0.000 1.211 237 L HN 0.728 nan 8.230 nan 0.000 0.422 238 A N 4.953 127.818 122.820 0.075 0.000 2.328 238 A HA 0.657 4.977 4.320 -0.000 0.000 0.284 238 A C -0.663 176.956 177.584 0.058 0.000 1.160 238 A CA -0.439 51.638 52.037 0.066 0.000 0.818 238 A CB 0.632 19.624 19.000 -0.014 0.000 1.087 238 A HN 0.558 nan 8.150 nan 0.000 0.504 239 V N 3.722 123.679 119.914 0.072 0.000 2.327 239 V HA 0.390 4.510 4.120 -0.000 0.000 0.272 239 V C -0.824 175.313 176.094 0.072 0.000 1.019 239 V CA -0.226 62.107 62.300 0.055 0.000 0.814 239 V CB 0.699 32.547 31.823 0.042 0.000 1.040 239 V HN 1.007 nan 8.190 nan 0.000 0.440 240 D N 1.968 122.416 120.400 0.080 0.000 2.755 240 D HA 0.149 4.789 4.640 -0.000 0.000 0.293 240 D C 1.105 177.460 176.300 0.092 0.000 1.642 240 D CA 0.227 54.295 54.000 0.114 0.000 0.825 240 D CB 0.066 41.010 40.800 0.240 0.000 1.303 240 D HN 0.761 nan 8.370 nan 0.000 0.434 241 G N 0.514 109.345 108.800 0.053 0.000 2.321 241 G HA2 0.013 3.973 3.960 -0.000 0.000 0.287 241 G HA3 0.013 3.973 3.960 -0.000 0.000 0.287 241 G C 1.301 176.247 174.900 0.076 0.000 1.018 241 G CA 0.916 46.041 45.100 0.042 0.000 0.855 241 G HN 1.533 nan 8.290 nan 0.000 0.507 242 G N -2.396 106.464 108.800 0.099 0.000 2.159 242 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 242 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 242 G C 1.226 176.241 174.900 0.192 0.000 0.977 242 G CA 0.916 46.082 45.100 0.110 0.000 0.652 242 G HN 1.238 nan 8.290 nan 0.000 0.531 243 W N 1.339 122.637 121.300 -0.004 0.000 2.302 243 W HA -0.138 4.521 4.660 -0.000 0.000 0.320 243 W C 2.296 178.805 176.519 -0.016 0.000 1.241 243 W CA 2.692 60.037 57.345 0.001 0.000 1.264 243 W CB -0.956 28.501 29.460 -0.005 0.000 1.154 243 W HN 0.212 nan 8.180 nan 0.000 0.483 244 T N -1.040 113.561 114.554 0.078 0.000 2.985 244 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 244 T C 1.785 176.457 174.700 -0.048 0.000 1.076 244 T CA 1.829 63.872 62.100 -0.095 0.000 1.135 244 T CB -0.616 68.180 68.868 -0.120 0.000 0.890 244 T HN 0.156 nan 8.240 nan 0.000 0.480 245 T N 0.359 114.917 114.554 0.008 0.000 2.759 245 T HA 0.186 4.536 4.350 -0.000 0.000 0.269 245 T C 0.798 175.503 174.700 0.008 0.000 1.042 245 T CA 1.452 63.556 62.100 0.006 0.000 1.140 245 T CB -0.368 68.515 68.868 0.026 0.000 0.864 245 T HN 0.624 nan 8.240 nan 0.000 0.455 246 G N 0.457 109.267 108.800 0.018 0.000 2.325 246 G HA2 0.431 4.391 3.960 -0.000 0.000 0.297 246 G HA3 0.431 4.391 3.960 -0.000 0.000 0.297 246 G C -3.249 171.663 174.900 0.020 0.000 1.448 246 G CA -0.949 44.162 45.100 0.018 0.000 0.838 246 G HN 0.061 nan 8.290 nan 0.000 0.579 247 P HA 0.339 nan 4.420 nan 0.000 0.275 247 P C 0.337 177.674 177.300 0.062 0.000 1.228 247 P CA 0.047 63.131 63.100 -0.026 0.000 0.786 247 P CB 1.126 32.821 31.700 -0.007 0.000 0.927 248 T N 1.026 115.612 114.554 0.052 0.000 2.937 248 T HA 0.009 4.359 4.350 -0.000 0.000 0.316 248 T C 1.766 176.545 174.700 0.132 0.000 1.079 248 T CA -0.270 61.886 62.100 0.093 0.000 1.131 248 T CB 0.093 69.011 68.868 0.084 0.000 1.000 248 T HN 0.141 nan 8.240 nan 0.000 0.549 249 V N 5.220 125.191 119.914 0.096 0.000 2.324 249 V HA -0.195 3.924 4.120 -0.000 0.000 0.250 249 V C 2.545 178.696 176.094 0.094 0.000 1.060 249 V CA 2.348 64.699 62.300 0.085 0.000 1.042 249 V CB -0.755 31.102 31.823 0.058 0.000 0.650 249 V HN 0.888 nan 8.190 nan 0.000 0.450 250 K N -0.623 119.836 120.400 0.098 0.000 2.026 250 K HA -0.247 4.072 4.320 -0.000 0.000 0.208 250 K C 2.300 178.977 176.600 0.128 0.000 1.048 250 K CA 1.979 58.320 56.287 0.090 0.000 0.929 250 K CB -0.409 32.137 32.500 0.077 0.000 0.713 250 K HN 0.485 nan 8.250 nan 0.000 0.439 251 Y N 1.382 121.699 120.300 0.028 0.000 2.128 251 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 251 Y C 1.963 177.881 175.900 0.030 0.000 1.154 251 Y CA 1.685 59.805 58.100 0.033 0.000 1.149 251 Y CB -0.285 38.205 38.460 0.049 0.000 0.976 251 Y HN -0.133 nan 8.280 nan 0.000 0.505 252 V N 0.532 120.584 119.914 0.230 0.000 2.568 252 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 252 V C 1.977 178.091 176.094 0.033 0.000 1.072 252 V CA 2.309 64.684 62.300 0.125 0.000 1.084 252 V CB -0.579 31.319 31.823 0.126 0.000 0.676 252 V HN 0.532 nan 8.190 nan 0.000 0.469 253 M N -0.913 118.702 119.600 0.025 0.000 2.465 253 M HA 0.349 4.828 4.480 -0.000 0.000 0.249 253 M C 1.040 177.324 176.300 -0.028 0.000 1.130 253 M CA 0.893 56.194 55.300 0.002 0.000 1.067 253 M CB 0.967 33.576 32.600 0.015 0.000 1.394 253 M HN 0.418 nan 8.290 nan 0.000 0.483 254 G N 2.191 110.955 108.800 -0.060 0.000 2.857 254 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.166 254 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.166 254 G C -0.497 174.368 174.900 -0.058 0.000 1.060 254 G CA -0.601 44.449 45.100 -0.083 0.000 0.976 254 G HN 0.394 nan 8.290 nan 0.000 0.549 255 Q N 0.000 119.760 119.800 -0.067 0.000 2.315 255 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 255 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 255 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481