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 2f9t_1_A DATA FIRST_RESID -1 DATA SEQUENCE ASXILELDCG NSLIKWRVIE GAARSVAGGL AESDDALVEQ LTSQQALPVR DATA SEQUENCE ACRLVSVRSE QETSQLVARL EQLFPVSALV ASSGKQLAGV RNGYLDYQRL DATA SEQUENCE GLDRWLALVA AHHLAKKACL VIDLGTAVTS DLVAADGVHL GGYICPGXTL DATA SEQUENCE XRSQLRXXXX XXXXXDAEAR RALASLQPGQ ATAEAVERGC LLXLRGFVRE DATA SEQUENCE QYAXACELLG PDCEIFLTGG DAELVRDELA GARIXPDLVF VGLALACPIE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 -1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 -1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 L N 6.416 127.536 121.223 -0.171 0.000 2.264 3 L HA 0.560 4.900 4.340 0.001 0.000 0.289 3 L C -0.432 176.382 176.870 -0.093 0.000 1.044 3 L CA 0.597 55.339 54.840 -0.163 0.000 0.807 3 L CB 0.797 42.679 42.059 -0.295 0.000 1.192 3 L HN 0.502 nan 8.230 nan 0.000 0.425 4 E N 5.197 125.333 120.200 -0.107 0.000 2.212 4 E HA 0.681 5.032 4.350 0.001 0.000 0.268 4 E C -1.517 175.130 176.600 0.078 0.000 0.902 4 E CA -0.807 55.538 56.400 -0.093 0.000 0.779 4 E CB 2.290 31.764 29.700 -0.377 0.000 1.172 4 E HN 0.405 nan 8.360 nan 0.000 0.409 5 L N 1.352 122.759 121.223 0.307 0.000 2.434 5 L HA 0.401 4.742 4.340 0.001 0.000 0.260 5 L C -0.986 176.126 176.870 0.403 0.000 0.983 5 L CA -0.745 54.346 54.840 0.419 0.000 0.820 5 L CB 1.869 44.086 42.059 0.263 0.000 1.361 5 L HN 0.412 nan 8.230 nan 0.000 0.410 6 D N 0.715 121.291 120.400 0.292 0.000 2.462 6 D HA 0.358 4.998 4.640 0.001 0.000 0.245 6 D C -1.321 175.022 176.300 0.071 0.000 1.122 6 D CA -0.276 53.755 54.000 0.051 0.000 0.864 6 D CB 1.310 41.976 40.800 -0.223 0.000 1.098 6 D HN 0.531 nan 8.370 nan 0.000 0.541 7 C N 4.347 123.684 119.300 0.063 0.000 2.168 7 C HA 0.765 5.225 4.460 0.001 0.000 0.333 7 C C 1.229 176.238 174.990 0.031 0.000 1.106 7 C CA -0.716 58.337 59.018 0.059 0.000 1.574 7 C CB -0.344 27.432 27.740 0.060 0.000 2.055 7 C HN 0.612 nan 8.230 nan 0.000 0.473 8 G N 2.843 111.659 108.800 0.026 0.000 2.563 8 G HA2 0.200 4.161 3.960 0.001 0.000 0.283 8 G HA3 0.200 4.161 3.960 0.001 0.000 0.283 8 G C 0.602 175.513 174.900 0.018 0.000 1.309 8 G CA -0.325 44.783 45.100 0.013 0.000 1.022 8 G HN 0.664 nan 8.290 nan 0.000 0.501 9 N N -0.683 118.025 118.700 0.013 0.000 2.142 9 N HA -0.091 4.649 4.740 0.001 0.000 0.186 9 N C 2.042 177.562 175.510 0.017 0.000 1.023 9 N CA 1.752 54.810 53.050 0.013 0.000 0.852 9 N CB 0.128 38.620 38.487 0.009 0.000 0.998 9 N HN 0.425 nan 8.380 nan 0.000 0.424 10 S N -1.285 114.426 115.700 0.018 0.000 2.666 10 S HA 0.390 4.860 4.470 0.001 0.000 0.239 10 S C 0.036 174.654 174.600 0.030 0.000 1.031 10 S CA -0.509 57.704 58.200 0.021 0.000 1.015 10 S CB 0.298 63.508 63.200 0.016 0.000 0.981 10 S HN 0.013 nan 8.310 nan 0.000 0.547 11 L N 0.887 122.132 121.223 0.035 0.000 2.469 11 L HA 0.642 4.982 4.340 0.001 0.000 0.256 11 L C -1.492 175.418 176.870 0.068 0.000 1.006 11 L CA -0.933 53.938 54.840 0.051 0.000 0.832 11 L CB 2.346 44.431 42.059 0.044 0.000 1.421 11 L HN 0.129 nan 8.230 nan 0.000 0.410 12 I N 1.936 122.568 120.570 0.104 0.000 2.439 12 I HA 0.357 4.527 4.170 0.001 0.000 0.285 12 I C -0.618 175.628 176.117 0.215 0.000 1.021 12 I CA -0.511 60.877 61.300 0.146 0.000 1.091 12 I CB 1.991 40.084 38.000 0.156 0.000 1.242 12 I HN 0.452 nan 8.210 nan 0.000 0.439 13 K N 7.881 128.401 120.400 0.200 0.000 2.159 13 K HA 0.481 4.801 4.320 0.001 0.000 0.266 13 K C -1.433 175.402 176.600 0.392 0.000 0.975 13 K CA -0.555 55.861 56.287 0.215 0.000 0.865 13 K CB 1.681 34.252 32.500 0.118 0.000 1.087 13 K HN 0.674 nan 8.250 nan 0.000 0.446 14 W N 3.405 124.823 121.300 0.196 0.000 3.031 14 W HA 0.593 5.253 4.660 0.000 0.000 0.337 14 W C -1.515 174.998 176.519 -0.009 0.000 1.187 14 W CA -1.105 56.312 57.345 0.119 0.000 1.166 14 W CB 0.701 30.198 29.460 0.062 0.000 1.437 14 W HN 0.747 nan 8.180 nan 0.000 0.551 15 R N 0.341 120.781 120.500 -0.100 0.000 2.690 15 R HA 0.713 5.053 4.340 0.001 0.000 0.269 15 R C -2.478 173.780 176.300 -0.071 0.000 1.037 15 R CA -0.922 54.982 56.100 -0.327 0.000 0.877 15 R CB 1.782 31.796 30.300 -0.477 0.000 1.255 15 R HN 0.263 nan 8.270 nan 0.000 0.467 16 V N 3.103 122.990 119.914 -0.046 0.000 2.448 16 V HA 0.501 4.622 4.120 0.001 0.000 0.295 16 V C 0.082 176.116 176.094 -0.099 0.000 1.025 16 V CA -0.694 61.580 62.300 -0.043 0.000 0.859 16 V CB 1.467 33.307 31.823 0.028 0.000 0.988 16 V HN 0.693 nan 8.190 nan 0.000 0.431 17 I N 1.106 121.605 120.570 -0.118 0.000 2.562 17 I HA 0.748 4.918 4.170 0.001 0.000 0.301 17 I C -0.328 175.745 176.117 -0.072 0.000 1.003 17 I CA -0.600 60.639 61.300 -0.102 0.000 1.127 17 I CB 1.955 39.885 38.000 -0.118 0.000 1.304 17 I HN 0.644 nan 8.210 nan 0.000 0.446 18 E N 3.761 123.928 120.200 -0.055 0.000 2.179 18 E HA 0.561 4.911 4.350 0.001 0.000 0.275 18 E C 0.400 176.979 176.600 -0.036 0.000 0.945 18 E CA 0.026 56.402 56.400 -0.040 0.000 0.792 18 E CB 1.563 31.245 29.700 -0.029 0.000 1.125 18 E HN 1.078 nan 8.360 nan 0.000 0.397 19 G N 2.704 111.486 108.800 -0.030 0.000 2.552 19 G HA2 -0.388 3.573 3.960 0.001 0.000 0.265 19 G HA3 -0.388 3.573 3.960 0.001 0.000 0.265 19 G C 0.829 175.713 174.900 -0.028 0.000 1.234 19 G CA 0.373 45.458 45.100 -0.024 0.000 0.944 19 G HN 0.867 nan 8.290 nan 0.000 0.568 20 A N -1.078 121.730 122.820 -0.021 0.000 1.902 20 A HA 0.474 4.795 4.320 0.001 0.000 0.217 20 A C 2.213 179.781 177.584 -0.027 0.000 1.181 20 A CA 3.916 55.941 52.037 -0.020 0.000 0.623 20 A CB -0.393 18.601 19.000 -0.010 0.000 0.818 20 A HN 2.611 nan 8.150 nan 0.000 0.443 21 A N -2.163 120.640 122.820 -0.029 0.000 2.455 21 A HA 0.349 4.669 4.320 0.001 0.000 0.233 21 A C 0.363 177.921 177.584 -0.043 0.000 0.968 21 A CA -0.302 51.713 52.037 -0.037 0.000 1.189 21 A CB -0.038 18.951 19.000 -0.018 0.000 1.175 21 A HN 0.290 nan 8.150 nan 0.000 0.451 22 R N 1.325 121.800 120.500 -0.042 0.000 2.242 22 R HA 0.401 4.742 4.340 0.001 0.000 0.334 22 R C -0.124 176.141 176.300 -0.058 0.000 1.071 22 R CA 0.274 56.349 56.100 -0.041 0.000 0.922 22 R CB 0.455 30.737 30.300 -0.030 0.000 1.023 22 R HN 0.284 nan 8.270 nan 0.000 0.458 23 S N 3.032 118.691 115.700 -0.069 0.000 2.505 23 S HA 0.117 4.588 4.470 0.001 0.000 0.276 23 S C 0.968 175.525 174.600 -0.071 0.000 1.274 23 S CA -0.692 57.452 58.200 -0.093 0.000 1.053 23 S CB 1.055 64.186 63.200 -0.115 0.000 0.919 23 S HN 0.553 nan 8.310 nan 0.000 0.490 24 V N 2.259 122.134 119.914 -0.065 0.000 3.556 24 V HA 0.791 4.911 4.120 0.001 0.000 0.287 24 V C 0.307 176.383 176.094 -0.029 0.000 1.422 24 V CA 0.429 62.707 62.300 -0.036 0.000 1.038 24 V CB -0.742 31.071 31.823 -0.016 0.000 0.850 24 V HN 1.017 nan 8.190 nan 0.000 0.437 25 A N -1.136 121.644 122.820 -0.066 0.000 2.583 25 A HA 0.894 5.215 4.320 0.001 0.000 0.292 25 A C -0.332 177.035 177.584 -0.362 0.000 1.045 25 A CA 0.025 52.015 52.037 -0.079 0.000 0.672 25 A CB 0.896 19.970 19.000 0.124 0.000 1.283 25 A HN 1.678 nan 8.150 nan 0.000 0.419 26 G N -1.311 107.040 108.800 -0.747 0.000 2.356 26 G HA2 0.865 4.825 3.960 0.001 0.000 0.294 26 G HA3 0.865 4.825 3.960 0.001 0.000 0.294 26 G C -0.372 173.673 174.900 -1.425 0.000 1.423 26 G CA 0.492 44.616 45.100 -1.628 0.000 0.806 26 G HN 2.422 nan 8.290 nan 0.000 0.527 27 G N -1.551 106.277 108.800 -1.620 0.000 2.488 27 G HA2 0.602 4.562 3.960 0.001 0.000 0.301 27 G HA3 0.602 4.562 3.960 0.001 0.000 0.301 27 G C -2.215 172.556 174.900 -0.215 0.000 1.339 27 G CA -0.651 44.142 45.100 -0.512 0.000 0.803 27 G HN 0.968 nan 8.290 nan 0.000 0.482 28 L N 0.845 122.115 121.223 0.078 0.000 2.376 28 L HA 0.782 5.122 4.340 0.001 0.000 0.275 28 L C 0.085 177.070 176.870 0.192 0.000 0.987 28 L CA -0.708 54.209 54.840 0.129 0.000 0.828 28 L CB 0.988 43.083 42.059 0.060 0.000 1.249 28 L HN 0.967 nan 8.230 nan 0.000 0.409 29 A N 3.218 126.167 122.820 0.214 0.000 2.303 29 A HA 0.571 4.891 4.320 0.001 0.000 0.320 29 A C 0.572 178.219 177.584 0.105 0.000 1.192 29 A CA -0.429 51.706 52.037 0.162 0.000 0.821 29 A CB 0.754 19.855 19.000 0.168 0.000 1.188 29 A HN 0.811 nan 8.150 nan 0.000 0.492 30 E N 0.904 121.151 120.200 0.077 0.000 2.489 30 E HA 0.094 4.444 4.350 0.001 0.000 0.193 30 E C 0.070 176.698 176.600 0.045 0.000 1.057 30 E CA 0.738 57.171 56.400 0.055 0.000 0.866 30 E CB 0.152 29.878 29.700 0.044 0.000 0.916 30 E HN 0.735 nan 8.360 nan 0.000 0.500 31 S N -1.193 114.536 115.700 0.048 0.000 2.567 31 S HA 0.159 4.630 4.470 0.001 0.000 0.270 31 S C -0.373 174.247 174.600 0.033 0.000 1.152 31 S CA -0.908 57.312 58.200 0.035 0.000 0.835 31 S CB 1.381 64.597 63.200 0.026 0.000 1.115 31 S HN -0.203 nan 8.310 nan 0.000 0.459 32 D N 1.034 121.447 120.400 0.023 0.000 2.149 32 D HA -0.058 4.582 4.640 0.001 0.000 0.198 32 D C 0.989 177.289 176.300 -0.000 0.000 0.990 32 D CA 1.652 55.660 54.000 0.012 0.000 0.839 32 D CB -0.100 40.705 40.800 0.008 0.000 0.948 32 D HN 0.589 nan 8.370 nan 0.000 0.460 33 D N -0.272 120.129 120.400 0.001 0.000 2.144 33 D HA -0.061 4.579 4.640 0.001 0.000 0.200 33 D C 1.991 178.289 176.300 -0.004 0.000 0.978 33 D CA 1.112 55.108 54.000 -0.006 0.000 0.833 33 D CB -0.325 40.473 40.800 -0.002 0.000 0.961 33 D HN 0.183 nan 8.370 nan 0.000 0.470 34 A N 0.496 123.324 122.820 0.013 0.000 1.930 34 A HA -0.103 4.218 4.320 0.001 0.000 0.217 34 A C 2.088 179.685 177.584 0.022 0.000 1.175 34 A CA 0.812 52.866 52.037 0.028 0.000 0.627 34 A CB -0.581 18.448 19.000 0.049 0.000 0.815 34 A HN 0.240 nan 8.150 nan 0.000 0.443 35 L N 0.044 121.273 121.223 0.010 0.000 1.994 35 L HA -0.101 4.240 4.340 0.001 0.000 0.208 35 L C 2.360 179.158 176.870 -0.119 0.000 1.071 35 L CA 2.035 56.851 54.840 -0.039 0.000 0.745 35 L CB -0.703 41.345 42.059 -0.018 0.000 0.892 35 L HN 0.139 nan 8.230 nan 0.000 0.431 36 V N -0.090 119.773 119.914 -0.084 0.000 2.392 36 V HA -0.279 3.841 4.120 0.001 0.000 0.249 36 V C 2.650 178.682 176.094 -0.103 0.000 1.059 36 V CA 1.805 64.042 62.300 -0.104 0.000 1.051 36 V CB -0.702 31.076 31.823 -0.076 0.000 0.658 36 V HN 0.574 nan 8.190 nan 0.000 0.455 37 E N 0.469 120.631 120.200 -0.063 0.000 2.051 37 E HA -0.247 4.103 4.350 0.001 0.000 0.192 37 E C 2.236 178.811 176.600 -0.042 0.000 0.991 37 E CA 1.803 58.179 56.400 -0.040 0.000 0.799 37 E CB -0.280 29.416 29.700 -0.008 0.000 0.748 37 E HN 0.694 nan 8.360 nan 0.000 0.449 38 Q N -0.189 119.587 119.800 -0.041 0.000 2.046 38 Q HA -0.092 4.249 4.340 0.001 0.000 0.200 38 Q C 2.480 178.382 176.000 -0.164 0.000 0.975 38 Q CA 1.486 57.281 55.803 -0.013 0.000 0.836 38 Q CB -0.195 28.614 28.738 0.119 0.000 0.896 38 Q HN 0.328 nan 8.270 nan 0.000 0.428 39 L N 0.305 121.316 121.223 -0.354 0.000 2.131 39 L HA -0.164 4.176 4.340 0.001 0.000 0.210 39 L C 2.358 179.144 176.870 -0.140 0.000 1.092 39 L CA 1.073 55.701 54.840 -0.352 0.000 0.759 39 L CB -0.643 41.240 42.059 -0.293 0.000 0.903 39 L HN 0.269 nan 8.230 nan 0.000 0.435 40 T N -0.968 113.497 114.554 -0.149 0.000 2.803 40 T HA -0.162 4.189 4.350 0.001 0.000 0.269 40 T C 1.952 176.615 174.700 -0.063 0.000 1.052 40 T CA 1.617 63.637 62.100 -0.132 0.000 1.136 40 T CB -0.109 68.694 68.868 -0.107 0.000 0.864 40 T HN 0.289 nan 8.240 nan 0.000 0.467 41 S N 0.916 116.602 115.700 -0.023 0.000 2.561 41 S HA 0.033 4.503 4.470 0.001 0.000 0.225 41 S C 1.643 176.279 174.600 0.061 0.000 0.977 41 S CA 0.442 58.656 58.200 0.023 0.000 0.926 41 S CB 0.006 63.235 63.200 0.048 0.000 0.769 41 S HN 0.394 nan 8.310 nan 0.000 0.533 42 Q N 0.625 120.473 119.800 0.079 0.000 2.217 42 Q HA 0.115 4.455 4.340 0.001 0.000 0.217 42 Q C 1.511 177.652 176.000 0.235 0.000 0.844 42 Q CA -0.008 55.885 55.803 0.150 0.000 0.957 42 Q CB -0.036 28.803 28.738 0.168 0.000 1.127 42 Q HN 0.788 nan 8.270 nan 0.000 0.503 43 Q N -0.695 119.213 119.800 0.179 0.000 2.508 43 Q HA 0.040 4.380 4.340 0.001 0.000 0.214 43 Q C 1.388 177.481 176.000 0.155 0.000 0.979 43 Q CA 1.153 57.074 55.803 0.196 0.000 0.911 43 Q CB -0.233 28.427 28.738 -0.129 0.000 0.969 43 Q HN 0.179 nan 8.270 nan 0.000 0.504 44 A N 1.293 124.179 122.820 0.110 0.000 2.067 44 A HA 0.120 4.440 4.320 0.001 0.000 0.217 44 A C 1.071 178.705 177.584 0.083 0.000 1.156 44 A CA 0.094 52.176 52.037 0.075 0.000 0.683 44 A CB -0.179 18.854 19.000 0.054 0.000 0.808 44 A HN 0.332 nan 8.150 nan 0.000 0.455 45 L N 1.074 122.361 121.223 0.106 0.000 2.416 45 L HA 0.195 4.536 4.340 0.001 0.000 0.272 45 L C -1.677 175.230 176.870 0.062 0.000 1.161 45 L CA -1.648 53.234 54.840 0.069 0.000 0.845 45 L CB 0.375 42.466 42.059 0.052 0.000 1.119 45 L HN 0.121 nan 8.230 nan 0.000 0.464 46 P HA 0.012 nan 4.420 nan 0.000 0.237 46 P C -0.232 177.064 177.300 -0.007 0.000 1.701 46 P CA -0.014 63.100 63.100 0.024 0.000 0.955 46 P CB -0.285 31.422 31.700 0.012 0.000 1.937 47 V N 2.627 122.525 119.914 -0.028 0.000 2.479 47 V HA 0.075 4.195 4.120 0.001 0.000 0.281 47 V C 1.509 177.578 176.094 -0.043 0.000 1.031 47 V CA 0.489 62.708 62.300 -0.135 0.000 1.038 47 V CB 0.134 31.665 31.823 -0.487 0.000 0.981 47 V HN 0.339 nan 8.190 nan 0.000 0.478 48 R N 2.734 123.205 120.500 -0.048 0.000 2.549 48 R HA 0.612 4.952 4.340 0.001 0.000 0.399 48 R C -0.105 176.184 176.300 -0.018 0.000 0.964 48 R CA 0.149 56.243 56.100 -0.009 0.000 1.173 48 R CB 1.294 31.593 30.300 -0.001 0.000 1.535 48 R HN 0.723 nan 8.270 nan 0.000 0.551 49 A N 0.088 122.881 122.820 -0.046 0.000 2.612 49 A HA 0.709 5.029 4.320 0.001 0.000 0.293 49 A C -1.653 175.895 177.584 -0.059 0.000 1.075 49 A CA -0.767 51.248 52.037 -0.036 0.000 0.680 49 A CB 1.933 20.913 19.000 -0.034 0.000 1.279 49 A HN 0.186 nan 8.150 nan 0.000 0.411 50 C N 1.039 120.319 119.300 -0.032 0.000 3.006 50 C HA 0.886 5.347 4.460 0.001 0.000 0.359 50 C C -1.143 173.847 174.990 0.001 0.000 1.103 50 C CA -0.497 58.504 59.018 -0.029 0.000 1.286 50 C CB 1.073 28.805 27.740 -0.014 0.000 1.694 50 C HN 1.289 nan 8.230 nan 0.000 0.511 51 R N 3.954 124.461 120.500 0.012 0.000 2.698 51 R HA 0.948 5.288 4.340 0.001 0.000 0.275 51 R C -1.510 174.835 176.300 0.076 0.000 1.001 51 R CA -0.793 55.330 56.100 0.038 0.000 0.896 51 R CB 1.391 31.709 30.300 0.030 0.000 1.218 51 R HN 0.792 nan 8.270 nan 0.000 0.462 52 L N -1.495 119.781 121.223 0.089 0.000 2.671 52 L HA 0.802 5.142 4.340 0.001 0.000 0.259 52 L C -1.533 175.395 176.870 0.097 0.000 1.021 52 L CA -1.081 53.833 54.840 0.123 0.000 0.871 52 L CB 1.704 43.832 42.059 0.115 0.000 1.472 52 L HN 0.509 nan 8.230 nan 0.000 0.410 53 V N 0.289 120.260 119.914 0.096 0.000 2.735 53 V HA 0.931 5.051 4.120 0.001 0.000 0.310 53 V C -0.845 175.278 176.094 0.047 0.000 1.061 53 V CA 0.418 62.753 62.300 0.058 0.000 0.913 53 V CB 2.051 33.891 31.823 0.029 0.000 1.005 53 V HN 1.222 nan 8.190 nan 0.000 0.428 54 S N 3.115 118.838 115.700 0.037 0.000 2.546 54 S HA 0.563 5.033 4.470 0.001 0.000 0.274 54 S C -0.129 174.481 174.600 0.018 0.000 1.121 54 S CA 0.054 58.272 58.200 0.030 0.000 0.887 54 S CB 1.908 65.129 63.200 0.035 0.000 1.094 54 S HN 1.748 nan 8.310 nan 0.000 0.474 55 V N 1.913 121.834 119.914 0.012 0.000 3.319 55 V HA 0.534 4.654 4.120 0.001 0.000 0.317 55 V C 0.546 176.642 176.094 0.005 0.000 1.411 55 V CA -0.275 62.028 62.300 0.004 0.000 1.112 55 V CB -0.697 31.127 31.823 0.001 0.000 1.031 55 V HN 0.650 nan 8.190 nan 0.000 0.448 56 R N 1.540 122.046 120.500 0.010 0.000 2.531 56 R HA 0.547 4.887 4.340 0.001 0.000 0.260 56 R C 0.695 176.999 176.300 0.006 0.000 1.144 56 R CA 0.291 56.397 56.100 0.010 0.000 1.171 56 R CB 0.639 30.948 30.300 0.016 0.000 1.199 56 R HN 0.570 nan 8.270 nan 0.000 0.594 57 S N 0.187 115.890 115.700 0.005 0.000 2.573 57 S HA -0.053 4.417 4.470 0.001 0.000 0.277 57 S C 1.088 175.690 174.600 0.004 0.000 1.346 57 S CA -0.597 57.604 58.200 0.002 0.000 1.034 57 S CB 1.171 64.372 63.200 0.002 0.000 0.879 57 S HN 0.684 nan 8.310 nan 0.000 0.528 58 E N 0.940 121.141 120.200 0.001 0.000 2.130 58 E HA -0.257 4.094 4.350 0.001 0.000 0.196 58 E C 1.875 178.479 176.600 0.006 0.000 0.998 58 E CA 1.775 58.177 56.400 0.003 0.000 0.806 58 E CB -0.279 29.421 29.700 0.000 0.000 0.738 58 E HN 0.911 nan 8.360 nan 0.000 0.459 59 Q N 0.052 119.855 119.800 0.005 0.000 2.083 59 Q HA -0.121 4.219 4.340 0.001 0.000 0.198 59 Q C 1.972 177.976 176.000 0.008 0.000 0.969 59 Q CA 1.224 57.031 55.803 0.005 0.000 0.838 59 Q CB 0.045 28.785 28.738 0.003 0.000 0.900 59 Q HN 0.293 nan 8.270 nan 0.000 0.436 60 E N -0.500 119.705 120.200 0.008 0.000 2.153 60 E HA -0.150 4.200 4.350 0.001 0.000 0.194 60 E C 1.864 178.473 176.600 0.015 0.000 0.988 60 E CA 1.592 57.999 56.400 0.011 0.000 0.811 60 E CB 0.112 29.819 29.700 0.011 0.000 0.746 60 E HN 0.379 nan 8.360 nan 0.000 0.466 61 T N 0.150 114.714 114.554 0.016 0.000 2.770 61 T HA -0.081 4.269 4.350 0.001 0.000 0.263 61 T C 2.107 176.820 174.700 0.021 0.000 1.039 61 T CA 1.090 63.204 62.100 0.022 0.000 1.142 61 T CB -0.129 68.753 68.868 0.023 0.000 0.868 61 T HN 0.034 nan 8.240 nan 0.000 0.435 62 S N 1.694 117.404 115.700 0.017 0.000 2.400 62 S HA -0.164 4.307 4.470 0.001 0.000 0.232 62 S C 2.206 176.814 174.600 0.013 0.000 1.025 62 S CA 1.082 59.291 58.200 0.015 0.000 0.993 62 S CB -0.335 62.872 63.200 0.011 0.000 0.808 62 S HN 0.563 nan 8.310 nan 0.000 0.478 63 Q N 0.221 120.028 119.800 0.011 0.000 2.046 63 Q HA -0.060 4.280 4.340 0.001 0.000 0.200 63 Q C 2.285 178.291 176.000 0.009 0.000 0.975 63 Q CA 1.083 56.891 55.803 0.008 0.000 0.836 63 Q CB -0.385 28.357 28.738 0.006 0.000 0.896 63 Q HN 0.362 nan 8.270 nan 0.000 0.428 64 L N 0.557 121.789 121.223 0.015 0.000 2.042 64 L HA -0.155 4.186 4.340 0.001 0.000 0.210 64 L C 2.144 179.028 176.870 0.024 0.000 1.076 64 L CA 1.467 56.319 54.840 0.019 0.000 0.749 64 L CB -0.571 41.506 42.059 0.029 0.000 0.893 64 L HN 0.002 nan 8.230 nan 0.000 0.432 65 V N 0.052 119.983 119.914 0.027 0.000 2.332 65 V HA -0.319 3.801 4.120 0.001 0.000 0.248 65 V C 2.802 178.911 176.094 0.025 0.000 1.055 65 V CA 1.647 63.966 62.300 0.032 0.000 1.038 65 V CB -1.324 30.517 31.823 0.030 0.000 0.651 65 V HN 0.631 nan 8.190 nan 0.000 0.450 66 A N -0.275 122.554 122.820 0.015 0.000 1.902 66 A HA -0.212 4.108 4.320 0.001 0.000 0.217 66 A C 2.385 179.969 177.584 -0.001 0.000 1.181 66 A CA 1.610 53.651 52.037 0.007 0.000 0.623 66 A CB -0.481 18.520 19.000 0.002 0.000 0.818 66 A HN 0.446 nan 8.150 nan 0.000 0.443 67 R N -0.620 119.878 120.500 -0.004 0.000 2.092 67 R HA -0.026 4.314 4.340 0.001 0.000 0.231 67 R C 2.077 178.364 176.300 -0.022 0.000 1.119 67 R CA 1.161 57.248 56.100 -0.022 0.000 0.970 67 R CB -0.589 29.697 30.300 -0.023 0.000 0.864 67 R HN 0.553 nan 8.270 nan 0.000 0.440 68 L N 0.669 121.902 121.223 0.016 0.000 2.005 68 L HA -0.149 4.191 4.340 0.001 0.000 0.207 68 L C 2.009 178.927 176.870 0.080 0.000 1.072 68 L CA 1.410 56.292 54.840 0.071 0.000 0.744 68 L CB -0.465 41.653 42.059 0.099 0.000 0.895 68 L HN 0.180 nan 8.230 nan 0.000 0.433 69 E N -0.345 119.888 120.200 0.055 0.000 2.463 69 E HA -0.225 4.125 4.350 0.001 0.000 0.201 69 E C 1.989 178.594 176.600 0.009 0.000 1.045 69 E CA 0.555 56.983 56.400 0.048 0.000 0.872 69 E CB 0.034 29.754 29.700 0.033 0.000 0.797 69 E HN 0.581 nan 8.360 nan 0.000 0.538 70 Q N -0.281 119.501 119.800 -0.029 0.000 2.259 70 Q HA 0.059 4.399 4.340 0.001 0.000 0.201 70 Q C 2.055 177.968 176.000 -0.144 0.000 0.938 70 Q CA 0.413 56.175 55.803 -0.069 0.000 0.872 70 Q CB 0.335 29.032 28.738 -0.069 0.000 0.971 70 Q HN 0.274 nan 8.270 nan 0.000 0.494 71 L N -0.592 120.490 121.223 -0.235 0.000 2.270 71 L HA 0.085 4.425 4.340 0.001 0.000 0.210 71 L C -0.175 176.199 176.870 -0.827 0.000 1.104 71 L CA 0.448 54.952 54.840 -0.559 0.000 0.804 71 L CB 0.334 41.953 42.059 -0.734 0.000 0.937 71 L HN 0.027 nan 8.230 nan 0.000 0.450 72 F N -1.032 118.893 119.950 -0.042 0.000 2.578 72 F HA 0.372 4.899 4.527 0.000 0.000 0.311 72 F C -2.237 173.549 175.800 -0.023 0.000 1.094 72 F CA -2.609 55.371 58.000 -0.033 0.000 0.923 72 F CB 1.051 40.029 39.000 -0.037 0.000 1.230 72 F HN -0.297 nan 8.300 nan 0.000 0.450 73 P HA 0.200 nan 4.420 nan 0.000 0.244 73 P C -0.950 176.400 177.300 0.084 0.000 1.769 73 P CA 0.149 63.304 63.100 0.092 0.000 1.102 73 P CB 0.290 32.030 31.700 0.067 0.000 1.937 74 V N -0.978 118.987 119.914 0.084 0.000 3.159 74 V HA 0.687 4.808 4.120 0.001 0.000 0.308 74 V C -0.593 175.527 176.094 0.044 0.000 1.190 74 V CA -1.120 61.214 62.300 0.057 0.000 1.037 74 V CB 2.020 33.875 31.823 0.054 0.000 1.060 74 V HN 0.144 nan 8.190 nan 0.000 0.437 75 S N 1.735 117.454 115.700 0.030 0.000 2.426 75 S HA 0.709 5.180 4.470 0.001 0.000 0.236 75 S C 0.262 174.877 174.600 0.025 0.000 1.368 75 S CA 0.122 58.338 58.200 0.026 0.000 1.154 75 S CB -0.277 62.935 63.200 0.020 0.000 1.037 75 S HN 1.980 nan 8.310 nan 0.000 0.481 76 A N 5.086 127.925 122.820 0.031 0.000 2.584 76 A HA 0.293 4.614 4.320 0.001 0.000 0.239 76 A C 0.118 177.719 177.584 0.029 0.000 1.043 76 A CA 0.338 52.394 52.037 0.031 0.000 0.756 76 A CB -0.128 18.896 19.000 0.040 0.000 0.963 76 A HN 0.858 nan 8.150 nan 0.000 0.511 77 L N 3.068 124.307 121.223 0.028 0.000 2.307 77 L HA 0.487 4.827 4.340 0.001 0.000 0.282 77 L C -0.469 176.424 176.870 0.038 0.000 1.051 77 L CA -0.695 54.163 54.840 0.029 0.000 0.804 77 L CB 1.578 43.651 42.059 0.024 0.000 1.197 77 L HN 0.430 nan 8.230 nan 0.000 0.431 78 V N 2.485 122.422 119.914 0.038 0.000 2.444 78 V HA 0.476 4.596 4.120 0.001 0.000 0.294 78 V C 0.383 176.506 176.094 0.048 0.000 1.022 78 V CA -0.769 61.557 62.300 0.044 0.000 0.850 78 V CB 1.627 33.474 31.823 0.039 0.000 0.992 78 V HN 0.889 nan 8.190 nan 0.000 0.426 79 A N 4.349 127.203 122.820 0.056 0.000 2.445 79 A HA 0.686 5.006 4.320 0.001 0.000 0.242 79 A C 0.555 178.183 177.584 0.074 0.000 1.075 79 A CA 0.320 52.398 52.037 0.068 0.000 0.777 79 A CB 0.302 19.345 19.000 0.073 0.000 1.013 79 A HN 1.219 nan 8.150 nan 0.000 0.493 80 S N 0.978 116.734 115.700 0.093 0.000 2.667 80 S HA 0.706 5.177 4.470 0.001 0.000 0.292 80 S C -0.105 174.565 174.600 0.116 0.000 1.126 80 S CA -0.535 57.715 58.200 0.084 0.000 0.881 80 S CB 1.087 64.328 63.200 0.068 0.000 1.132 80 S HN 0.771 nan 8.310 nan 0.000 0.492 81 S N 0.066 115.801 115.700 0.059 0.000 2.573 81 S HA 0.605 5.075 4.470 0.001 0.000 0.277 81 S C 0.434 175.129 174.600 0.158 0.000 1.346 81 S CA 0.187 58.398 58.200 0.017 0.000 1.034 81 S CB 0.249 63.378 63.200 -0.118 0.000 0.879 81 S HN 1.213 nan 8.310 nan 0.000 0.528 82 G N 0.367 109.214 108.800 0.078 0.000 2.720 82 G HA2 0.415 4.375 3.960 0.001 0.000 0.295 82 G HA3 0.415 4.375 3.960 0.001 0.000 0.295 82 G C -0.272 174.518 174.900 -0.183 0.000 1.437 82 G CA -0.766 44.366 45.100 0.054 0.000 0.886 82 G HN 0.544 nan 8.290 nan 0.000 0.509 83 K N -0.730 119.467 120.400 -0.338 0.000 2.365 83 K HA 0.108 4.428 4.320 0.001 0.000 0.197 83 K C 0.782 177.344 176.600 -0.062 0.000 1.042 83 K CA 0.755 56.840 56.287 -0.336 0.000 0.987 83 K CB 0.397 32.649 32.500 -0.413 0.000 0.779 83 K HN 0.526 nan 8.250 nan 0.000 0.484 84 Q N 0.262 120.118 119.800 0.093 0.000 2.472 84 Q HA 0.448 4.788 4.340 0.001 0.000 0.281 84 Q C -2.314 173.873 176.000 0.311 0.000 0.997 84 Q CA -0.759 55.192 55.803 0.247 0.000 0.828 84 Q CB 1.740 30.539 28.738 0.102 0.000 1.443 84 Q HN -0.002 nan 8.270 nan 0.000 0.390 85 L N 2.353 123.727 121.223 0.250 0.000 2.641 85 L HA 0.680 5.021 4.340 0.001 0.000 0.261 85 L C -0.881 175.961 176.870 -0.046 0.000 0.926 85 L CA 1.088 55.977 54.840 0.081 0.000 0.917 85 L CB 1.847 43.928 42.059 0.037 0.000 1.361 85 L HN 0.847 nan 8.230 nan 0.000 0.417 86 A N 3.645 126.447 122.820 -0.030 0.000 2.783 86 A HA 0.212 4.532 4.320 0.001 0.000 0.292 86 A C 1.619 179.238 177.584 0.058 0.000 1.495 86 A CA 1.679 53.709 52.037 -0.013 0.000 0.787 86 A CB -2.263 16.672 19.000 -0.107 0.000 1.017 86 A HN 2.731 nan 8.150 nan 0.000 0.516 87 G N -3.836 104.994 108.800 0.050 0.000 2.143 87 G HA2 0.060 4.020 3.960 0.001 0.000 0.249 87 G HA3 0.060 4.020 3.960 0.001 0.000 0.249 87 G C 0.182 175.088 174.900 0.009 0.000 0.981 87 G CA 0.471 45.607 45.100 0.060 0.000 0.665 87 G HN 1.853 nan 8.290 nan 0.000 0.528 88 V N -0.042 119.867 119.914 -0.009 0.000 2.495 88 V HA 0.698 4.818 4.120 0.001 0.000 0.298 88 V C 0.450 176.636 176.094 0.153 0.000 1.031 88 V CA -1.009 61.261 62.300 -0.050 0.000 0.871 88 V CB 1.781 33.495 31.823 -0.182 0.000 0.988 88 V HN 0.332 nan 8.190 nan 0.000 0.432 89 R N 3.571 124.166 120.500 0.159 0.000 2.229 89 R HA 0.318 4.658 4.340 0.001 0.000 0.332 89 R C 0.212 176.699 176.300 0.312 0.000 0.989 89 R CA -0.316 55.912 56.100 0.212 0.000 0.842 89 R CB 0.488 30.848 30.300 0.101 0.000 1.119 89 R HN 0.773 nan 8.270 nan 0.000 0.456 90 N N 2.250 121.082 118.700 0.221 0.000 2.411 90 N HA -0.047 4.693 4.740 0.001 0.000 0.261 90 N C 0.469 176.086 175.510 0.179 0.000 1.248 90 N CA 0.663 53.706 53.050 -0.011 0.000 0.885 90 N CB 1.298 39.481 38.487 -0.507 0.000 1.062 90 N HN 0.826 nan 8.380 nan 0.000 0.471 91 G N 3.032 112.083 108.800 0.419 0.000 3.042 91 G HA2 -0.019 3.942 3.960 0.001 0.000 0.212 91 G HA3 -0.019 3.942 3.960 0.001 0.000 0.212 91 G C 0.351 175.385 174.900 0.224 0.000 1.166 91 G CA -0.163 45.057 45.100 0.200 0.000 0.767 91 G HN 0.633 nan 8.290 nan 0.000 0.546 92 Y N -0.103 120.223 120.300 0.043 0.000 2.397 92 Y HA 0.106 4.656 4.550 0.001 0.000 0.335 92 Y C 1.600 177.497 175.900 -0.005 0.000 1.213 92 Y CA -1.338 56.759 58.100 -0.004 0.000 1.391 92 Y CB 1.286 39.737 38.460 -0.015 0.000 1.293 92 Y HN -0.091 nan 8.280 nan 0.000 0.557 93 L N 1.292 122.510 121.223 -0.008 0.000 2.012 93 L HA -0.199 4.142 4.340 0.001 0.000 0.210 93 L C 0.678 177.579 176.870 0.052 0.000 1.073 93 L CA 1.794 56.627 54.840 -0.013 0.000 0.748 93 L CB -0.398 41.611 42.059 -0.082 0.000 0.891 93 L HN 0.558 nan 8.230 nan 0.000 0.431 94 D N -1.750 118.687 120.400 0.063 0.000 2.472 94 D HA 0.049 4.689 4.640 0.001 0.000 0.234 94 D C 1.103 177.452 176.300 0.082 0.000 1.088 94 D CA -0.597 53.443 54.000 0.066 0.000 0.882 94 D CB 0.602 41.395 40.800 -0.011 0.000 1.037 94 D HN 0.242 nan 8.370 nan 0.000 0.520 95 Y N 2.695 122.989 120.300 -0.010 0.000 2.283 95 Y HA -0.246 4.304 4.550 0.001 0.000 0.285 95 Y C 1.448 177.246 175.900 -0.171 0.000 1.176 95 Y CA 1.488 59.518 58.100 -0.117 0.000 1.229 95 Y CB -0.697 37.644 38.460 -0.198 0.000 0.975 95 Y HN 0.378 nan 8.280 nan 0.000 0.537 96 Q N -0.277 118.980 119.800 -0.904 0.000 2.436 96 Q HA -0.054 4.286 4.340 0.001 0.000 0.209 96 Q C 1.773 177.598 176.000 -0.292 0.000 0.965 96 Q CA 0.577 55.973 55.803 -0.678 0.000 0.910 96 Q CB -0.005 28.315 28.738 -0.696 0.000 0.980 96 Q HN 0.293 nan 8.270 nan 0.000 0.491 97 R N 0.189 120.616 120.500 -0.122 0.000 2.236 97 R HA 0.037 4.377 4.340 0.001 0.000 0.208 97 R C 0.146 176.459 176.300 0.021 0.000 1.036 97 R CA 0.179 56.314 56.100 0.059 0.000 1.001 97 R CB -0.353 30.088 30.300 0.235 0.000 0.896 97 R HN 0.104 nan 8.270 nan 0.000 0.464 98 L N 1.002 122.051 121.223 -0.291 0.000 2.418 98 L HA 0.315 4.656 4.340 0.001 0.000 0.274 98 L C 0.346 177.043 176.870 -0.287 0.000 1.135 98 L CA -0.209 54.246 54.840 -0.641 0.000 0.870 98 L CB 0.594 42.148 42.059 -0.842 0.000 1.154 98 L HN 0.221 nan 8.230 nan 0.000 0.462 99 G N 5.555 114.250 108.800 -0.176 0.000 2.225 99 G HA2 0.034 3.994 3.960 0.001 0.000 0.245 99 G HA3 0.034 3.994 3.960 0.001 0.000 0.245 99 G C 0.998 175.877 174.900 -0.035 0.000 1.249 99 G CA -0.339 44.718 45.100 -0.073 0.000 0.919 99 G HN 0.871 nan 8.290 nan 0.000 0.486 100 L N 1.670 122.891 121.223 -0.003 0.000 2.127 100 L HA -0.125 4.216 4.340 0.001 0.000 0.211 100 L C 2.716 179.635 176.870 0.082 0.000 1.089 100 L CA 1.618 56.505 54.840 0.078 0.000 0.757 100 L CB -0.243 41.853 42.059 0.063 0.000 0.899 100 L HN 0.767 nan 8.230 nan 0.000 0.434 101 D N 0.020 120.431 120.400 0.018 0.000 2.097 101 D HA -0.233 4.408 4.640 0.001 0.000 0.195 101 D C 2.062 178.349 176.300 -0.023 0.000 0.989 101 D CA 1.229 55.215 54.000 -0.023 0.000 0.827 101 D CB -0.406 40.371 40.800 -0.038 0.000 0.966 101 D HN 0.255 nan 8.370 nan 0.000 0.456 102 R N -0.379 120.121 120.500 0.001 0.000 2.073 102 R HA -0.079 4.262 4.340 0.001 0.000 0.234 102 R C 2.400 178.707 176.300 0.013 0.000 1.134 102 R CA 1.449 57.549 56.100 0.000 0.000 0.952 102 R CB -0.598 29.702 30.300 0.001 0.000 0.850 102 R HN 0.423 nan 8.270 nan 0.000 0.433 103 W N 1.637 122.826 121.300 -0.185 0.000 2.332 103 W HA -0.234 4.427 4.660 0.000 0.000 0.321 103 W C 1.455 177.878 176.519 -0.161 0.000 1.219 103 W CA 1.303 58.524 57.345 -0.206 0.000 1.277 103 W CB -0.203 29.157 29.460 -0.168 0.000 1.161 103 W HN 0.080 nan 8.180 nan 0.000 0.476 104 L N 0.843 121.942 121.223 -0.206 0.000 2.083 104 L HA -0.207 4.134 4.340 0.001 0.000 0.209 104 L C 2.805 179.488 176.870 -0.312 0.000 1.083 104 L CA 1.412 56.042 54.840 -0.350 0.000 0.752 104 L CB -1.458 40.497 42.059 -0.174 0.000 0.899 104 L HN 0.048 nan 8.230 nan 0.000 0.433 105 A N 1.054 123.743 122.820 -0.219 0.000 1.872 105 A HA -0.165 4.156 4.320 0.001 0.000 0.214 105 A C 2.196 179.635 177.584 -0.242 0.000 1.187 105 A CA 1.626 53.543 52.037 -0.200 0.000 0.614 105 A CB -0.586 18.336 19.000 -0.129 0.000 0.826 105 A HN 0.430 nan 8.150 nan 0.000 0.442 106 L N -1.616 119.469 121.223 -0.230 0.000 2.141 106 L HA -0.011 4.329 4.340 0.001 0.000 0.209 106 L C 2.001 178.695 176.870 -0.292 0.000 1.094 106 L CA 1.627 56.336 54.840 -0.219 0.000 0.763 106 L CB -1.214 40.738 42.059 -0.179 0.000 0.908 106 L HN 0.024 nan 8.230 nan 0.000 0.437 107 V N 0.806 120.440 119.914 -0.466 0.000 2.358 107 V HA -0.188 3.932 4.120 0.001 0.000 0.246 107 V C 3.059 178.988 176.094 -0.276 0.000 1.047 107 V CA 1.631 63.640 62.300 -0.486 0.000 1.035 107 V CB -1.146 30.181 31.823 -0.827 0.000 0.658 107 V HN 0.634 nan 8.190 nan 0.000 0.452 108 A N 0.163 122.806 122.820 -0.295 0.000 1.883 108 A HA -0.179 4.141 4.320 0.001 0.000 0.217 108 A C 2.447 179.876 177.584 -0.259 0.000 1.186 108 A CA 2.300 54.208 52.037 -0.215 0.000 0.624 108 A CB -0.885 17.987 19.000 -0.213 0.000 0.822 108 A HN 0.570 nan 8.150 nan 0.000 0.444 109 A N -1.302 121.242 122.820 -0.460 0.000 1.865 109 A HA -0.263 4.057 4.320 0.001 0.000 0.217 109 A C 2.202 179.529 177.584 -0.428 0.000 1.191 109 A CA 1.877 53.366 52.037 -0.913 0.000 0.623 109 A CB -1.038 17.344 19.000 -1.030 0.000 0.826 109 A HN 0.753 nan 8.150 nan 0.000 0.444 110 H N -1.492 117.439 119.070 -0.232 0.000 2.389 110 H HA -0.196 4.361 4.556 0.000 0.000 0.299 110 H C 2.059 177.363 175.328 -0.041 0.000 1.081 110 H CA 2.140 58.144 56.048 -0.073 0.000 1.345 110 H CB -0.286 29.448 29.762 -0.046 0.000 1.393 110 H HN 0.747 nan 8.280 nan 0.000 0.520 111 H N 0.464 119.485 119.070 -0.081 0.000 2.352 111 H HA -0.083 4.473 4.556 0.001 0.000 0.299 111 H C 2.481 177.744 175.328 -0.109 0.000 1.097 111 H CA 1.946 57.945 56.048 -0.082 0.000 1.311 111 H CB -0.273 29.435 29.762 -0.089 0.000 1.377 111 H HN 0.277 nan 8.280 nan 0.000 0.504 112 L N -0.837 120.305 121.223 -0.134 0.000 2.131 112 L HA 0.029 4.370 4.340 0.001 0.000 0.206 112 L C 2.697 179.538 176.870 -0.048 0.000 1.087 112 L CA 0.895 55.676 54.840 -0.097 0.000 0.767 112 L CB -0.382 41.693 42.059 0.026 0.000 0.917 112 L HN 0.420 nan 8.230 nan 0.000 0.441 113 A N -1.575 121.241 122.820 -0.007 0.000 1.943 113 A HA -0.042 4.279 4.320 0.001 0.000 0.213 113 A C 1.143 178.642 177.584 -0.142 0.000 1.181 113 A CA 0.265 52.321 52.037 0.031 0.000 0.653 113 A CB 0.155 19.296 19.000 0.234 0.000 0.833 113 A HN 0.240 nan 8.150 nan 0.000 0.451 114 K N -0.801 119.375 120.400 -0.373 0.000 3.088 114 K HA -0.165 4.155 4.320 0.001 0.000 0.273 114 K C -0.431 176.020 176.600 -0.250 0.000 1.111 114 K CA 1.429 57.458 56.287 -0.430 0.000 0.803 114 K CB -1.779 30.591 32.500 -0.217 0.000 1.226 114 K HN 0.751 nan 8.250 nan 0.000 0.485 115 K N -1.228 119.050 120.400 -0.202 0.000 2.430 115 K HA 0.664 4.984 4.320 0.001 0.000 0.268 115 K C -0.625 176.040 176.600 0.108 0.000 1.043 115 K CA -0.446 55.838 56.287 -0.005 0.000 0.899 115 K CB 1.536 34.045 32.500 0.016 0.000 1.472 115 K HN 0.075 nan 8.250 nan 0.000 0.451 116 A N 0.701 123.603 122.820 0.137 0.000 2.425 116 A HA 0.437 4.758 4.320 0.001 0.000 0.249 116 A C -0.105 177.588 177.584 0.181 0.000 1.084 116 A CA -0.155 51.987 52.037 0.175 0.000 0.781 116 A CB -0.618 18.453 19.000 0.117 0.000 1.019 116 A HN 0.748 nan 8.150 nan 0.000 0.490 117 C N 1.140 120.575 119.300 0.225 0.000 3.090 117 C HA 0.759 5.220 4.460 0.001 0.000 0.305 117 C C -0.703 174.432 174.990 0.241 0.000 1.292 117 C CA -1.043 58.133 59.018 0.264 0.000 1.482 117 C CB 0.519 28.527 27.740 0.446 0.000 1.897 117 C HN 0.971 nan 8.230 nan 0.000 0.469 118 L N 2.042 123.413 121.223 0.247 0.000 2.296 118 L HA 0.823 5.163 4.340 0.001 0.000 0.286 118 L C -0.696 176.335 176.870 0.269 0.000 1.023 118 L CA -0.269 54.702 54.840 0.218 0.000 0.812 118 L CB 1.381 43.545 42.059 0.175 0.000 1.223 118 L HN 0.700 nan 8.230 nan 0.000 0.421 119 V N 7.008 127.062 119.914 0.234 0.000 2.376 119 V HA 0.501 4.622 4.120 0.001 0.000 0.287 119 V C -0.071 176.138 176.094 0.192 0.000 1.015 119 V CA -0.385 62.044 62.300 0.216 0.000 0.834 119 V CB 1.236 33.133 31.823 0.124 0.000 1.001 119 V HN 0.618 nan 8.190 nan 0.000 0.428 120 I N 3.485 124.167 120.570 0.187 0.000 2.406 120 I HA 0.473 4.643 4.170 0.001 0.000 0.290 120 I C -0.919 175.284 176.117 0.144 0.000 0.999 120 I CA -0.436 60.976 61.300 0.186 0.000 1.124 120 I CB 2.144 40.258 38.000 0.190 0.000 1.289 120 I HN 0.502 nan 8.210 nan 0.000 0.441 121 D N 7.442 127.919 120.400 0.129 0.000 2.441 121 D HA 0.277 4.917 4.640 0.001 0.000 0.231 121 D C -0.765 175.580 176.300 0.074 0.000 1.073 121 D CA -0.367 53.680 54.000 0.079 0.000 0.850 121 D CB 1.059 41.888 40.800 0.048 0.000 1.062 121 D HN 0.208 nan 8.370 nan 0.000 0.524 122 L N 4.484 125.745 121.223 0.063 0.000 2.389 122 L HA 0.504 4.844 4.340 0.001 0.000 0.265 122 L C 1.053 177.937 176.870 0.024 0.000 1.167 122 L CA -0.160 54.710 54.840 0.050 0.000 1.045 122 L CB -0.090 42.003 42.059 0.056 0.000 1.351 122 L HN 0.457 nan 8.230 nan 0.000 0.419 123 G N 0.827 109.635 108.800 0.013 0.000 3.122 123 G HA2 0.351 4.311 3.960 0.001 0.000 0.180 123 G HA3 0.351 4.311 3.960 0.001 0.000 0.180 123 G C 0.785 175.683 174.900 -0.003 0.000 1.279 123 G CA 0.081 45.183 45.100 0.003 0.000 0.987 123 G HN 0.309 nan 8.290 nan 0.000 0.589 124 T N 0.833 115.385 114.554 -0.003 0.000 2.665 124 T HA 0.104 4.454 4.350 0.001 0.000 0.268 124 T C 1.193 175.885 174.700 -0.014 0.000 1.035 124 T CA 1.679 63.776 62.100 -0.005 0.000 1.151 124 T CB -0.334 68.533 68.868 -0.001 0.000 0.862 124 T HN 0.769 nan 8.240 nan 0.000 0.438 125 A N 0.584 123.396 122.820 -0.014 0.000 2.311 125 A HA 0.676 4.996 4.320 0.001 0.000 0.334 125 A C -0.636 176.932 177.584 -0.028 0.000 1.139 125 A CA -0.621 51.401 52.037 -0.025 0.000 0.830 125 A CB 1.327 20.319 19.000 -0.013 0.000 1.234 125 A HN 0.151 nan 8.150 nan 0.000 0.483 126 V N 1.244 121.121 119.914 -0.062 0.000 2.483 126 V HA 0.707 4.827 4.120 0.001 0.000 0.295 126 V C 0.300 176.390 176.094 -0.007 0.000 1.035 126 V CA 0.073 62.340 62.300 -0.055 0.000 0.896 126 V CB 1.650 33.368 31.823 -0.175 0.000 0.986 126 V HN 1.168 nan 8.190 nan 0.000 0.447 127 T N 0.563 115.172 114.554 0.092 0.000 2.909 127 T HA 0.729 5.080 4.350 0.001 0.000 0.299 127 T C -0.697 174.166 174.700 0.271 0.000 1.073 127 T CA -0.755 61.446 62.100 0.168 0.000 0.999 127 T CB 1.895 70.835 68.868 0.119 0.000 1.098 127 T HN 0.601 nan 8.240 nan 0.000 0.477 128 S N 0.968 116.890 115.700 0.369 0.000 2.619 128 S HA 0.561 5.031 4.470 0.001 0.000 0.280 128 S C -1.958 172.854 174.600 0.353 0.000 1.150 128 S CA -0.680 57.751 58.200 0.385 0.000 0.978 128 S CB 0.977 64.468 63.200 0.485 0.000 1.041 128 S HN 0.772 nan 8.310 nan 0.000 0.485 129 D N 2.753 123.320 120.400 0.278 0.000 2.671 129 D HA 0.504 5.144 4.640 0.001 0.000 0.232 129 D C -1.314 175.145 176.300 0.265 0.000 1.114 129 D CA -0.400 53.776 54.000 0.294 0.000 0.858 129 D CB 1.955 42.926 40.800 0.284 0.000 1.544 129 D HN 0.311 nan 8.370 nan 0.000 0.471 130 L N 1.180 122.559 121.223 0.259 0.000 2.365 130 L HA 0.492 4.833 4.340 0.001 0.000 0.273 130 L C -0.442 176.566 176.870 0.229 0.000 1.000 130 L CA -0.849 54.114 54.840 0.205 0.000 0.819 130 L CB 2.043 44.188 42.059 0.144 0.000 1.284 130 L HN 0.109 nan 8.230 nan 0.000 0.418 131 V N 1.804 121.840 119.914 0.203 0.000 2.588 131 V HA 0.796 4.917 4.120 0.001 0.000 0.304 131 V C 0.294 176.475 176.094 0.146 0.000 1.042 131 V CA -1.002 61.405 62.300 0.179 0.000 0.877 131 V CB 1.611 33.531 31.823 0.161 0.000 0.996 131 V HN 0.889 nan 8.190 nan 0.000 0.425 132 A N 3.257 126.134 122.820 0.094 0.000 2.386 132 A HA 0.634 4.954 4.320 0.001 0.000 0.246 132 A C 1.627 179.294 177.584 0.137 0.000 1.089 132 A CA 0.453 52.544 52.037 0.089 0.000 0.790 132 A CB 0.304 19.335 19.000 0.052 0.000 1.042 132 A HN 1.512 nan 8.150 nan 0.000 0.497 133 A N 0.458 123.364 122.820 0.143 0.000 2.024 133 A HA -0.127 4.193 4.320 0.001 0.000 0.220 133 A C 1.326 179.062 177.584 0.253 0.000 1.164 133 A CA 1.944 54.099 52.037 0.197 0.000 0.643 133 A CB -0.601 18.466 19.000 0.112 0.000 0.806 133 A HN 0.886 nan 8.150 nan 0.000 0.451 134 D N -2.124 118.355 120.400 0.131 0.000 2.328 134 D HA 0.272 4.912 4.640 0.001 0.000 0.226 134 D C 1.121 177.410 176.300 -0.017 0.000 1.066 134 D CA 0.814 54.866 54.000 0.087 0.000 0.861 134 D CB -0.641 40.187 40.800 0.047 0.000 0.912 134 D HN 0.756 nan 8.370 nan 0.000 0.521 135 G N -0.598 108.059 108.800 -0.238 0.000 2.176 135 G HA2 -0.249 3.711 3.960 0.001 0.000 0.253 135 G HA3 -0.249 3.711 3.960 0.001 0.000 0.253 135 G C 0.079 174.822 174.900 -0.262 0.000 0.979 135 G CA 0.129 44.818 45.100 -0.685 0.000 0.641 135 G HN 0.373 nan 8.290 nan 0.000 0.530 136 V N 1.874 121.734 119.914 -0.090 0.000 2.432 136 V HA 0.435 4.555 4.120 0.001 0.000 0.271 136 V C 0.749 176.896 176.094 0.089 0.000 1.046 136 V CA -0.612 61.699 62.300 0.019 0.000 0.945 136 V CB 1.134 32.971 31.823 0.023 0.000 0.992 136 V HN 0.484 nan 8.190 nan 0.000 0.471 137 H N 5.189 124.287 119.070 0.047 0.000 2.899 137 H HA 0.218 4.774 4.556 0.001 0.000 0.303 137 H C 0.358 175.730 175.328 0.073 0.000 1.042 137 H CA -0.461 55.639 56.048 0.086 0.000 1.479 137 H CB 1.064 30.933 29.762 0.178 0.000 1.493 137 H HN 0.415 nan 8.280 nan 0.000 0.534 138 L N 4.524 125.639 121.223 -0.181 0.000 2.270 138 L HA 0.281 4.621 4.340 0.001 0.000 0.210 138 L C 1.524 178.158 176.870 -0.393 0.000 1.104 138 L CA 1.413 56.126 54.840 -0.211 0.000 0.804 138 L CB -0.795 41.214 42.059 -0.083 0.000 0.937 138 L HN 1.046 nan 8.230 nan 0.000 0.450 139 G N -2.411 105.911 108.800 -0.796 0.000 2.315 139 G HA2 0.406 4.366 3.960 0.001 0.000 0.296 139 G HA3 0.406 4.366 3.960 0.001 0.000 0.296 139 G C -0.532 174.236 174.900 -0.221 0.000 1.289 139 G CA -0.409 44.376 45.100 -0.525 0.000 0.996 139 G HN 0.465 nan 8.290 nan 0.000 0.487 140 G N -2.223 106.492 108.800 -0.142 0.000 2.634 140 G HA2 0.783 4.743 3.960 0.001 0.000 0.309 140 G HA3 0.783 4.743 3.960 0.001 0.000 0.309 140 G C -1.946 172.720 174.900 -0.389 0.000 1.299 140 G CA -0.388 44.620 45.100 -0.153 0.000 0.798 140 G HN 1.132 nan 8.290 nan 0.000 0.490 141 Y N -1.306 119.134 120.300 0.233 0.000 2.576 141 Y HA 0.789 5.340 4.550 0.001 0.000 0.346 141 Y C 0.036 176.049 175.900 0.189 0.000 1.018 141 Y CA -0.927 57.312 58.100 0.231 0.000 1.050 141 Y CB 2.558 41.219 38.460 0.335 0.000 1.280 141 Y HN 0.390 nan 8.280 nan 0.000 0.474 142 I N 2.409 123.150 120.570 0.285 0.000 2.619 142 I HA 0.632 4.802 4.170 0.001 0.000 0.292 142 I C -1.114 175.006 176.117 0.005 0.000 1.100 142 I CA -0.623 60.748 61.300 0.118 0.000 1.043 142 I CB 1.832 39.891 38.000 0.098 0.000 1.239 142 I HN 0.834 nan 8.210 nan 0.000 0.420 143 C N 3.763 122.987 119.300 -0.127 0.000 3.321 143 C HA 0.692 5.153 4.460 0.001 0.000 0.329 143 C C -2.873 172.015 174.990 -0.171 0.000 1.394 143 C CA -1.764 57.137 59.018 -0.194 0.000 1.291 143 C CB 1.782 29.282 27.740 -0.400 0.000 1.606 143 C HN 0.472 nan 8.230 nan 0.000 0.463 144 P HA 0.427 nan 4.420 nan 0.000 0.272 144 P C 0.101 177.338 177.300 -0.104 0.000 1.230 144 P CA 0.836 63.881 63.100 -0.091 0.000 0.788 144 P CB 0.718 32.382 31.700 -0.061 0.000 0.949 151 S N 1.178 116.878 115.700 -0.000 0.000 2.559 151 S HA -0.215 4.255 4.470 0.001 0.000 0.250 151 S C 1.592 176.192 174.600 0.000 0.000 0.977 151 S CA 1.769 59.969 58.200 0.001 0.000 0.958 151 S CB 0.094 63.295 63.200 0.002 0.000 0.751 151 S HN 0.248 nan 8.310 nan 0.000 0.534 152 Q N 0.740 120.539 119.800 -0.001 0.000 2.324 152 Q HA 0.376 4.716 4.340 0.001 0.000 0.207 152 Q C 1.586 177.585 176.000 -0.000 0.000 0.928 152 Q CA 0.864 56.666 55.803 -0.001 0.000 0.890 152 Q CB -0.124 28.612 28.738 -0.003 0.000 1.001 152 Q HN 0.632 nan 8.270 nan 0.000 0.517 153 L N -0.296 120.927 121.223 -0.000 0.000 2.640 153 L HA 0.470 4.810 4.340 0.001 0.000 0.230 153 L C 0.818 177.689 176.870 0.001 0.000 1.123 153 L CA 0.180 55.020 54.840 0.000 0.000 0.900 153 L CB 0.277 42.336 42.059 0.000 0.000 1.146 153 L HN 0.042 nan 8.230 nan 0.000 0.484 165 A N 0.218 123.041 122.820 0.005 0.000 2.016 165 A HA 0.146 4.466 4.320 0.001 0.000 0.217 165 A C 1.949 179.535 177.584 0.004 0.000 1.162 165 A CA 2.179 54.218 52.037 0.004 0.000 0.662 165 A CB -0.024 18.979 19.000 0.004 0.000 0.812 165 A HN 0.380 nan 8.150 nan 0.000 0.450 166 E N 0.329 120.531 120.200 0.004 0.000 2.112 166 E HA -0.017 4.333 4.350 0.001 0.000 0.190 166 E C 2.108 178.710 176.600 0.004 0.000 0.979 166 E CA 0.995 57.398 56.400 0.004 0.000 0.814 166 E CB -0.148 29.555 29.700 0.004 0.000 0.762 166 E HN 0.457 nan 8.360 nan 0.000 0.460 167 A N 1.223 124.046 122.820 0.004 0.000 1.930 167 A HA -0.130 4.190 4.320 0.001 0.000 0.217 167 A C 2.480 180.066 177.584 0.004 0.000 1.175 167 A CA 2.070 54.109 52.037 0.004 0.000 0.627 167 A CB -0.831 18.172 19.000 0.005 0.000 0.815 167 A HN 0.323 nan 8.150 nan 0.000 0.443 168 R N 0.036 120.538 120.500 0.004 0.000 2.193 168 R HA -0.047 4.294 4.340 0.001 0.000 0.229 168 R C 2.167 178.469 176.300 0.003 0.000 1.110 168 R CA 1.761 57.862 56.100 0.003 0.000 0.988 168 R CB -0.921 29.381 30.300 0.003 0.000 0.871 168 R HN 0.700 nan 8.270 nan 0.000 0.458 169 R N -0.424 120.078 120.500 0.003 0.000 2.075 169 R HA 0.158 4.498 4.340 0.001 0.000 0.226 169 R C 2.817 179.118 176.300 0.002 0.000 1.114 169 R CA 1.251 57.352 56.100 0.002 0.000 0.972 169 R CB -0.213 30.088 30.300 0.002 0.000 0.869 169 R HN 0.497 nan 8.270 nan 0.000 0.437 170 A N 0.736 123.558 122.820 0.003 0.000 1.972 170 A HA -0.074 4.246 4.320 0.001 0.000 0.219 170 A C 1.813 179.399 177.584 0.003 0.000 1.169 170 A CA 1.047 53.086 52.037 0.003 0.000 0.635 170 A CB -0.348 18.654 19.000 0.003 0.000 0.810 170 A HN 0.203 nan 8.150 nan 0.000 0.446 171 L N -0.649 120.575 121.223 0.003 0.000 2.612 171 L HA 0.074 4.414 4.340 0.001 0.000 0.230 171 L C 2.459 179.330 176.870 0.002 0.000 1.140 171 L CA 0.317 55.159 54.840 0.003 0.000 0.896 171 L CB -0.282 41.780 42.059 0.004 0.000 1.065 171 L HN 0.415 nan 8.230 nan 0.000 0.447 172 A N -0.878 121.943 122.820 0.002 0.000 2.125 172 A HA -0.049 4.271 4.320 0.001 0.000 0.219 172 A C 1.216 178.800 177.584 0.001 0.000 1.156 172 A CA 1.060 53.097 52.037 0.001 0.000 0.671 172 A CB -0.047 18.954 19.000 0.001 0.000 0.794 172 A HN 0.339 nan 8.150 nan 0.000 0.459 173 S N -2.162 113.539 115.700 0.001 0.000 2.556 173 S HA 0.613 5.083 4.470 0.001 0.000 0.271 173 S C -0.220 174.382 174.600 0.002 0.000 1.135 173 S CA -0.619 57.582 58.200 0.001 0.000 0.858 173 S CB 1.080 64.281 63.200 0.001 0.000 1.114 173 S HN 0.191 nan 8.310 nan 0.000 0.468 174 L N 2.699 123.923 121.223 0.002 0.000 2.769 174 L HA 0.308 4.649 4.340 0.001 0.000 0.240 174 L C 0.910 177.782 176.870 0.003 0.000 1.163 174 L CA -0.078 54.764 54.840 0.003 0.000 0.962 174 L CB 0.171 42.232 42.059 0.004 0.000 1.258 174 L HN 0.606 nan 8.230 nan 0.000 0.513 175 Q N 0.877 120.678 119.800 0.002 0.000 2.471 175 Q HA 0.193 4.534 4.340 0.001 0.000 0.223 175 Q C -2.030 173.971 176.000 0.003 0.000 1.045 175 Q CA -1.790 54.015 55.803 0.002 0.000 0.956 175 Q CB -0.065 28.674 28.738 0.002 0.000 1.249 175 Q HN -0.047 nan 8.270 nan 0.000 0.549 176 P HA -0.076 nan 4.420 nan 0.000 0.261 176 P C -0.457 176.845 177.300 0.003 0.000 1.173 176 P CA 0.380 63.482 63.100 0.003 0.000 0.760 176 P CB 0.236 31.938 31.700 0.003 0.000 0.783 177 G N 2.331 111.133 108.800 0.003 0.000 2.467 177 G HA2 0.146 4.107 3.960 0.001 0.000 0.257 177 G HA3 0.146 4.107 3.960 0.001 0.000 0.257 177 G C 0.002 174.904 174.900 0.003 0.000 1.227 177 G CA -0.373 44.728 45.100 0.003 0.000 0.835 177 G HN 0.510 nan 8.290 nan 0.000 0.556 178 Q N -0.278 119.524 119.800 0.002 0.000 2.155 178 Q HA 0.480 4.820 4.340 0.001 0.000 0.220 178 Q C 0.224 176.225 176.000 0.002 0.000 0.819 178 Q CA -0.086 55.718 55.803 0.002 0.000 1.032 178 Q CB 1.180 29.919 28.738 0.002 0.000 1.151 178 Q HN 0.641 nan 8.270 nan 0.000 0.487 179 A N -0.946 121.876 122.820 0.002 0.000 2.604 179 A HA 0.425 4.745 4.320 0.001 0.000 0.295 179 A C 0.513 178.099 177.584 0.003 0.000 1.067 179 A CA -0.529 51.510 52.037 0.002 0.000 0.683 179 A CB 0.989 19.990 19.000 0.002 0.000 1.281 179 A HN 0.003 nan 8.150 nan 0.000 0.407 180 T N 1.305 115.860 114.554 0.003 0.000 2.597 180 T HA -0.229 4.121 4.350 0.001 0.000 0.267 180 T C 2.272 176.973 174.700 0.003 0.000 1.053 180 T CA 3.055 65.157 62.100 0.003 0.000 1.165 180 T CB -0.475 68.394 68.868 0.003 0.000 0.863 180 T HN 1.221 nan 8.240 nan 0.000 0.427 181 A N 1.293 124.114 122.820 0.003 0.000 1.908 181 A HA -0.198 4.122 4.320 0.001 0.000 0.218 181 A C 2.206 179.792 177.584 0.003 0.000 1.181 181 A CA 2.037 54.076 52.037 0.003 0.000 0.627 181 A CB -0.641 18.361 19.000 0.003 0.000 0.818 181 A HN 0.644 nan 8.150 nan 0.000 0.445 182 E N -0.412 119.790 120.200 0.003 0.000 2.077 182 E HA -0.088 4.262 4.350 0.001 0.000 0.193 182 E C 2.377 178.980 176.600 0.004 0.000 0.989 182 E CA 0.892 57.294 56.400 0.003 0.000 0.800 182 E CB -0.313 29.389 29.700 0.003 0.000 0.746 182 E HN 0.622 nan 8.360 nan 0.000 0.452 183 A N 1.010 123.832 122.820 0.003 0.000 1.883 183 A HA -0.174 4.146 4.320 0.001 0.000 0.217 183 A C 2.522 180.108 177.584 0.004 0.000 1.186 183 A CA 1.433 53.473 52.037 0.004 0.000 0.624 183 A CB -0.774 18.228 19.000 0.004 0.000 0.822 183 A HN 0.117 nan 8.150 nan 0.000 0.444 184 V N 0.179 120.095 119.914 0.004 0.000 2.270 184 V HA -0.204 3.916 4.120 0.001 0.000 0.245 184 V C 2.614 178.710 176.094 0.004 0.000 1.043 184 V CA 2.111 64.413 62.300 0.003 0.000 1.014 184 V CB -0.777 31.047 31.823 0.003 0.000 0.645 184 V HN 0.518 nan 8.190 nan 0.000 0.447 185 E N 0.373 120.576 120.200 0.004 0.000 2.051 185 E HA -0.202 4.148 4.350 0.001 0.000 0.192 185 E C 2.388 178.991 176.600 0.006 0.000 0.991 185 E CA 1.351 57.754 56.400 0.004 0.000 0.799 185 E CB -0.308 29.395 29.700 0.004 0.000 0.748 185 E HN 0.573 nan 8.360 nan 0.000 0.449 186 R N -0.068 120.435 120.500 0.006 0.000 2.115 186 R HA -0.011 4.329 4.340 0.001 0.000 0.226 186 R C 2.485 178.789 176.300 0.008 0.000 1.100 186 R CA 0.964 57.068 56.100 0.007 0.000 0.980 186 R CB -0.445 29.858 30.300 0.006 0.000 0.875 186 R HN 0.173 nan 8.270 nan 0.000 0.445 187 G N 0.803 109.607 108.800 0.007 0.000 2.433 187 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 187 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 187 G C 1.467 176.373 174.900 0.010 0.000 1.186 187 G CA 0.960 46.065 45.100 0.008 0.000 0.779 187 G HN 0.330 nan 8.290 nan 0.000 0.543 188 C N 0.053 119.357 119.300 0.007 0.000 2.425 188 C HA 0.105 4.566 4.460 0.001 0.000 0.277 188 C C 2.711 177.708 174.990 0.012 0.000 1.280 188 C CA 0.434 59.456 59.018 0.006 0.000 1.744 188 C CB -1.018 26.723 27.740 0.002 0.000 1.989 188 C HN 0.446 nan 8.230 nan 0.000 0.491 189 L N 0.242 121.473 121.223 0.013 0.000 2.093 189 L HA 0.015 4.355 4.340 0.001 0.000 0.208 189 L C 1.328 178.213 176.870 0.024 0.000 1.085 189 L CA 1.126 55.977 54.840 0.017 0.000 0.755 189 L CB -0.330 41.737 42.059 0.014 0.000 0.904 189 L HN 0.340 nan 8.230 nan 0.000 0.435 193 R N 0.297 120.847 120.500 0.084 0.000 2.096 193 R HA 0.033 4.374 4.340 0.001 0.000 0.235 193 R C 1.869 178.208 176.300 0.066 0.000 1.127 193 R CA 1.530 57.668 56.100 0.064 0.000 0.968 193 R CB -0.598 29.722 30.300 0.034 0.000 0.861 193 R HN 0.574 nan 8.270 nan 0.000 0.440 194 G N 0.569 109.415 108.800 0.076 0.000 2.418 194 G HA2 -0.299 3.661 3.960 0.001 0.000 0.217 194 G HA3 -0.299 3.661 3.960 0.001 0.000 0.217 194 G C 1.254 176.198 174.900 0.074 0.000 1.158 194 G CA 0.380 45.518 45.100 0.063 0.000 0.771 194 G HN 0.299 nan 8.290 nan 0.000 0.545 195 F N 1.205 121.147 119.950 -0.013 0.000 2.126 195 F HA -0.140 4.387 4.527 0.000 0.000 0.299 195 F C 2.675 178.466 175.800 -0.016 0.000 1.096 195 F CA 1.585 59.569 58.000 -0.026 0.000 1.255 195 F CB -0.136 38.852 39.000 -0.020 0.000 0.997 195 F HN 0.008 nan 8.300 nan 0.000 0.479 196 V N 0.936 120.843 119.914 -0.010 0.000 2.343 196 V HA -0.304 3.816 4.120 0.001 0.000 0.247 196 V C 2.432 178.467 176.094 -0.099 0.000 1.051 196 V CA 2.269 64.521 62.300 -0.079 0.000 1.036 196 V CB -0.677 31.172 31.823 0.043 0.000 0.654 196 V HN 0.309 nan 8.190 nan 0.000 0.451 197 R N -0.411 120.058 120.500 -0.052 0.000 2.115 197 R HA -0.107 4.233 4.340 0.001 0.000 0.230 197 R C 2.291 178.569 176.300 -0.037 0.000 1.111 197 R CA 1.069 57.166 56.100 -0.005 0.000 0.976 197 R CB -0.216 30.087 30.300 0.005 0.000 0.870 197 R HN 0.515 nan 8.270 nan 0.000 0.445 198 E N 0.501 120.611 120.200 -0.149 0.000 2.150 198 E HA -0.157 4.194 4.350 0.001 0.000 0.193 198 E C 2.019 178.456 176.600 -0.272 0.000 0.985 198 E CA 0.901 57.179 56.400 -0.202 0.000 0.814 198 E CB 0.093 29.641 29.700 -0.254 0.000 0.752 198 E HN 0.320 nan 8.360 nan 0.000 0.466 199 Q N -0.210 119.363 119.800 -0.380 0.000 2.083 199 Q HA -0.127 4.213 4.340 0.001 0.000 0.198 199 Q C 2.087 178.038 176.000 -0.081 0.000 0.969 199 Q CA 0.950 56.570 55.803 -0.304 0.000 0.838 199 Q CB -0.603 27.916 28.738 -0.367 0.000 0.900 199 Q HN 0.449 nan 8.270 nan 0.000 0.436 200 Y N 1.249 121.468 120.300 -0.135 0.000 2.181 200 Y HA -0.103 4.447 4.550 0.000 0.000 0.288 200 Y C 1.199 177.065 175.900 -0.056 0.000 1.146 200 Y CA 0.728 58.786 58.100 -0.070 0.000 1.164 200 Y CB -0.075 38.350 38.460 -0.060 0.000 0.982 200 Y HN 0.091 nan 8.280 nan 0.000 0.515 204 C N 0.692 119.817 119.300 -0.292 0.000 2.413 204 C HA -0.053 4.408 4.460 0.001 0.000 0.276 204 C C 2.568 177.472 174.990 -0.143 0.000 1.248 204 C CA 1.912 60.763 59.018 -0.279 0.000 1.742 204 C CB -0.714 26.780 27.740 -0.410 0.000 2.017 204 C HN 0.790 nan 8.230 nan 0.000 0.481 205 E N 0.741 120.870 120.200 -0.118 0.000 2.072 205 E HA -0.089 4.261 4.350 0.001 0.000 0.191 205 E C 1.851 178.428 176.600 -0.037 0.000 0.985 205 E CA 1.346 57.706 56.400 -0.066 0.000 0.801 205 E CB -0.247 29.422 29.700 -0.053 0.000 0.750 205 E HN 0.622 nan 8.360 nan 0.000 0.452 206 L N -0.655 120.552 121.223 -0.027 0.000 2.463 206 L HA 0.172 4.512 4.340 0.001 0.000 0.219 206 L C 1.815 178.687 176.870 0.002 0.000 1.088 206 L CA 0.223 55.060 54.840 -0.005 0.000 0.849 206 L CB 0.111 42.178 42.059 0.013 0.000 1.012 206 L HN 0.119 nan 8.230 nan 0.000 0.468 207 L N -0.834 120.386 121.223 -0.006 0.000 2.672 207 L HA 0.455 4.795 4.340 0.001 0.000 0.236 207 L C 0.672 177.541 176.870 -0.001 0.000 1.092 207 L CA 0.181 55.028 54.840 0.011 0.000 0.887 207 L CB 0.352 42.430 42.059 0.032 0.000 1.168 207 L HN 0.261 nan 8.230 nan 0.000 0.502 208 G N 0.497 109.278 108.800 -0.031 0.000 2.697 208 G HA2 -0.114 3.847 3.960 0.001 0.000 0.686 208 G HA3 -0.114 3.847 3.960 0.001 0.000 0.686 208 G C -2.561 172.308 174.900 -0.052 0.000 1.179 208 G CA -0.813 44.268 45.100 -0.032 0.000 0.765 208 G HN -0.128 nan 8.290 nan 0.000 0.649 209 P HA 0.007 nan 4.420 nan 0.000 0.221 209 P C 1.170 178.482 177.300 0.020 0.000 1.145 209 P CA 1.694 64.767 63.100 -0.045 0.000 0.795 209 P CB 0.116 31.806 31.700 -0.016 0.000 0.775 210 D N -0.977 119.433 120.400 0.017 0.000 2.358 210 D HA -0.021 4.620 4.640 0.001 0.000 0.224 210 D C 0.164 176.483 176.300 0.032 0.000 1.123 210 D CA -0.318 53.699 54.000 0.029 0.000 0.833 210 D CB -1.247 39.563 40.800 0.017 0.000 0.946 210 D HN 0.171 nan 8.370 nan 0.000 0.505 211 C N 0.215 119.539 119.300 0.039 0.000 2.657 211 C HA 0.385 4.845 4.460 0.001 0.000 0.404 211 C C 0.630 175.651 174.990 0.052 0.000 1.291 211 C CA -1.049 58.002 59.018 0.054 0.000 2.218 211 C CB 0.851 28.628 27.740 0.061 0.000 2.687 211 C HN 0.098 nan 8.230 nan 0.000 0.634 212 E N 1.428 121.656 120.200 0.047 0.000 2.354 212 E HA 0.450 4.801 4.350 0.001 0.000 0.269 212 E C -0.269 176.309 176.600 -0.036 0.000 1.036 212 E CA 0.072 56.443 56.400 -0.049 0.000 0.876 212 E CB 1.005 30.670 29.700 -0.058 0.000 1.009 212 E HN 0.682 nan 8.360 nan 0.000 0.416 213 I N 2.940 123.398 120.570 -0.186 0.000 2.406 213 I HA 0.303 4.473 4.170 0.001 0.000 0.290 213 I C -0.583 175.372 176.117 -0.271 0.000 0.999 213 I CA -0.641 60.610 61.300 -0.081 0.000 1.124 213 I CB 0.804 38.796 38.000 -0.013 0.000 1.289 213 I HN 0.237 nan 8.210 nan 0.000 0.441 214 F N 6.431 126.410 119.950 0.047 0.000 2.493 214 F HA 0.577 5.105 4.527 0.001 0.000 0.329 214 F C -0.300 175.523 175.800 0.038 0.000 1.126 214 F CA -0.541 57.480 58.000 0.034 0.000 0.937 214 F CB 1.525 40.543 39.000 0.031 0.000 1.146 214 F HN 0.101 nan 8.300 nan 0.000 0.442 215 L N 2.686 124.019 121.223 0.182 0.000 2.346 215 L HA 0.776 5.116 4.340 0.001 0.000 0.274 215 L C -0.010 176.926 176.870 0.110 0.000 1.007 215 L CA -0.481 54.434 54.840 0.125 0.000 0.818 215 L CB 2.315 44.417 42.059 0.072 0.000 1.284 215 L HN 0.628 nan 8.230 nan 0.000 0.424 216 T N 0.445 115.049 114.554 0.084 0.000 2.681 216 T HA 0.807 5.157 4.350 0.001 0.000 0.296 216 T C -0.657 174.064 174.700 0.034 0.000 1.157 216 T CA 0.273 62.404 62.100 0.051 0.000 1.025 216 T CB 1.777 70.663 68.868 0.030 0.000 1.441 216 T HN 1.129 nan 8.240 nan 0.000 0.504 217 G N -0.617 108.190 108.800 0.011 0.000 2.690 217 G HA2 0.178 4.138 3.960 0.001 0.000 0.686 217 G HA3 0.178 4.138 3.960 0.001 0.000 0.686 217 G C 0.779 175.684 174.900 0.010 0.000 1.277 217 G CA 0.031 45.135 45.100 0.006 0.000 0.799 217 G HN 1.404 nan 8.290 nan 0.000 0.613 218 G N -0.964 107.839 108.800 0.006 0.000 2.509 218 G HA2 0.152 4.112 3.960 0.001 0.000 0.218 218 G HA3 0.152 4.112 3.960 0.001 0.000 0.218 218 G C 0.819 175.725 174.900 0.011 0.000 1.124 218 G CA 1.565 46.669 45.100 0.007 0.000 0.776 218 G HN 0.678 nan 8.290 nan 0.000 0.547 219 D N 0.012 120.422 120.400 0.015 0.000 2.368 219 D HA 0.334 4.975 4.640 0.001 0.000 0.218 219 D C 2.222 178.537 176.300 0.024 0.000 1.112 219 D CA 0.386 54.397 54.000 0.018 0.000 0.834 219 D CB 0.536 41.347 40.800 0.018 0.000 0.953 219 D HN 0.217 nan 8.370 nan 0.000 0.505 220 A N 0.756 123.591 122.820 0.026 0.000 1.940 220 A HA -0.239 4.082 4.320 0.001 0.000 0.219 220 A C 2.102 179.698 177.584 0.020 0.000 1.176 220 A CA 1.539 53.594 52.037 0.030 0.000 0.631 220 A CB -0.267 18.752 19.000 0.032 0.000 0.814 220 A HN 0.135 nan 8.150 nan 0.000 0.446 221 E N 0.329 120.538 120.200 0.014 0.000 2.160 221 E HA -0.156 4.194 4.350 0.001 0.000 0.195 221 E C 1.680 178.283 176.600 0.006 0.000 0.991 221 E CA 1.211 57.615 56.400 0.007 0.000 0.810 221 E CB -0.471 29.232 29.700 0.005 0.000 0.742 221 E HN 0.642 nan 8.360 nan 0.000 0.466 222 L N -0.368 120.862 121.223 0.011 0.000 2.362 222 L HA -0.078 4.262 4.340 0.001 0.000 0.219 222 L C 1.860 178.738 176.870 0.012 0.000 1.134 222 L CA 1.012 55.859 54.840 0.011 0.000 0.807 222 L CB -0.186 41.883 42.059 0.016 0.000 0.927 222 L HN 0.224 nan 8.230 nan 0.000 0.447 223 V N -3.969 115.953 119.914 0.014 0.000 3.398 223 V HA 0.088 4.209 4.120 0.001 0.000 0.298 223 V C 2.187 178.278 176.094 -0.006 0.000 1.496 223 V CA -0.058 62.249 62.300 0.012 0.000 1.044 223 V CB 0.029 31.872 31.823 0.033 0.000 0.880 223 V HN 0.384 nan 8.190 nan 0.000 0.443 224 R N 2.523 123.019 120.500 -0.008 0.000 2.127 224 R HA -0.177 4.163 4.340 0.001 0.000 0.238 224 R C 1.688 177.964 176.300 -0.040 0.000 1.134 224 R CA 2.101 58.187 56.100 -0.022 0.000 0.975 224 R CB -1.121 29.169 30.300 -0.017 0.000 0.865 224 R HN 0.680 nan 8.270 nan 0.000 0.447 225 D N 1.406 121.786 120.400 -0.034 0.000 2.263 225 D HA -0.206 4.434 4.640 0.001 0.000 0.208 225 D C 1.079 177.343 176.300 -0.060 0.000 0.971 225 D CA 1.160 55.135 54.000 -0.041 0.000 0.867 225 D CB -0.185 40.598 40.800 -0.029 0.000 0.929 225 D HN 0.575 nan 8.370 nan 0.000 0.492 226 E N 0.062 120.223 120.200 -0.065 0.000 2.150 226 E HA 0.031 4.381 4.350 0.001 0.000 0.193 226 E C 0.604 177.107 176.600 -0.163 0.000 0.985 226 E CA 0.478 56.822 56.400 -0.094 0.000 0.814 226 E CB 0.179 29.834 29.700 -0.076 0.000 0.752 226 E HN 0.369 nan 8.360 nan 0.000 0.466 227 L N 0.592 121.721 121.223 -0.157 0.000 2.445 227 L HA 0.373 4.713 4.340 0.001 0.000 0.252 227 L C 0.967 177.748 176.870 -0.148 0.000 1.105 227 L CA -0.599 54.110 54.840 -0.217 0.000 0.943 227 L CB 1.248 43.183 42.059 -0.207 0.000 1.277 227 L HN -0.009 nan 8.230 nan 0.000 0.465 228 A N 2.174 124.912 122.820 -0.136 0.000 1.940 228 A HA -0.204 4.116 4.320 0.001 0.000 0.221 228 A C 1.978 179.510 177.584 -0.087 0.000 1.190 228 A CA 2.382 54.362 52.037 -0.095 0.000 0.647 228 A CB -0.524 18.426 19.000 -0.083 0.000 0.821 228 A HN 0.778 nan 8.150 nan 0.000 0.457 229 G N -1.505 107.235 108.800 -0.099 0.000 3.042 229 G HA2 0.435 4.395 3.960 0.001 0.000 0.212 229 G HA3 0.435 4.395 3.960 0.001 0.000 0.212 229 G C 0.566 175.397 174.900 -0.115 0.000 1.166 229 G CA 0.582 45.627 45.100 -0.092 0.000 0.767 229 G HN 0.840 nan 8.290 nan 0.000 0.546 230 A N 0.723 123.474 122.820 -0.115 0.000 2.531 230 A HA 0.466 4.786 4.320 0.001 0.000 0.236 230 A C 0.479 177.984 177.584 -0.133 0.000 1.062 230 A CA -0.078 51.884 52.037 -0.126 0.000 0.760 230 A CB 0.227 19.177 19.000 -0.083 0.000 0.995 230 A HN 0.400 nan 8.150 nan 0.000 0.501 231 R N 1.626 122.004 120.500 -0.204 0.000 2.207 231 R HA 0.415 4.755 4.340 0.001 0.000 0.334 231 R C -0.843 175.441 176.300 -0.026 0.000 1.013 231 R CA -0.472 55.535 56.100 -0.154 0.000 0.858 231 R CB 0.662 30.782 30.300 -0.300 0.000 1.094 231 R HN 0.599 nan 8.270 nan 0.000 0.457 235 D N 0.209 120.646 120.400 0.063 0.000 2.525 235 D HA 0.168 4.808 4.640 0.001 0.000 0.229 235 D C 1.542 177.875 176.300 0.053 0.000 1.202 235 D CA -0.096 53.976 54.000 0.120 0.000 0.828 235 D CB 0.299 41.238 40.800 0.232 0.000 1.008 235 D HN 0.172 nan 8.370 nan 0.000 0.493 236 L N 0.267 121.484 121.223 -0.010 0.000 1.997 236 L HA -0.218 4.122 4.340 0.001 0.000 0.216 236 L C 2.269 179.077 176.870 -0.103 0.000 1.074 236 L CA 1.363 56.173 54.840 -0.049 0.000 0.763 236 L CB -0.187 41.836 42.059 -0.061 0.000 0.890 236 L HN 0.040 nan 8.230 nan 0.000 0.434 237 V N -0.430 119.373 119.914 -0.186 0.000 2.380 237 V HA -0.342 3.779 4.120 0.001 0.000 0.251 237 V C 2.289 178.272 176.094 -0.186 0.000 1.063 237 V CA 2.005 64.158 62.300 -0.246 0.000 1.055 237 V CB -0.471 31.136 31.823 -0.361 0.000 0.657 237 V HN 0.339 nan 8.190 nan 0.000 0.455 238 F N -0.240 119.681 119.950 -0.048 0.000 2.293 238 F HA -0.058 4.470 4.527 0.001 0.000 0.300 238 F C 2.293 178.057 175.800 -0.060 0.000 1.086 238 F CA 1.443 59.415 58.000 -0.046 0.000 1.375 238 F CB -0.988 37.990 39.000 -0.037 0.000 1.045 238 F HN 0.047 nan 8.300 nan 0.000 0.516 239 V N -0.348 119.623 119.914 0.095 0.000 2.358 239 V HA -0.191 3.930 4.120 0.001 0.000 0.246 239 V C 2.662 178.724 176.094 -0.054 0.000 1.047 239 V CA 1.986 64.297 62.300 0.017 0.000 1.035 239 V CB -1.399 30.419 31.823 -0.008 0.000 0.658 239 V HN 0.417 nan 8.190 nan 0.000 0.452 240 G N -0.294 108.448 108.800 -0.096 0.000 2.422 240 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 240 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 240 G C 1.557 176.388 174.900 -0.116 0.000 1.140 240 G CA 0.887 45.887 45.100 -0.167 0.000 0.775 240 G HN 0.438 nan 8.290 nan 0.000 0.545 241 L N 1.346 122.550 121.223 -0.030 0.000 2.131 241 L HA 0.196 4.536 4.340 0.001 0.000 0.210 241 L C 2.918 179.793 176.870 0.007 0.000 1.092 241 L CA 1.904 56.758 54.840 0.022 0.000 0.759 241 L CB -0.570 41.572 42.059 0.140 0.000 0.903 241 L HN 0.209 nan 8.230 nan 0.000 0.435 242 A N -0.704 122.114 122.820 -0.004 0.000 1.930 242 A HA -0.107 4.214 4.320 0.001 0.000 0.217 242 A C 2.222 179.767 177.584 -0.065 0.000 1.175 242 A CA 1.710 53.731 52.037 -0.026 0.000 0.627 242 A CB -0.710 18.273 19.000 -0.028 0.000 0.815 242 A HN 0.494 nan 8.150 nan 0.000 0.443 243 L N -1.001 120.152 121.223 -0.117 0.000 2.109 243 L HA -0.125 4.215 4.340 0.001 0.000 0.207 243 L C 3.017 179.825 176.870 -0.103 0.000 1.086 243 L CA 0.990 55.733 54.840 -0.162 0.000 0.760 243 L CB -0.462 41.431 42.059 -0.277 0.000 0.910 243 L HN 0.421 nan 8.230 nan 0.000 0.437 244 A N -1.437 121.336 122.820 -0.078 0.000 1.968 244 A HA -0.084 4.236 4.320 0.001 0.000 0.217 244 A C 1.209 178.793 177.584 0.000 0.000 1.169 244 A CA 0.772 52.794 52.037 -0.025 0.000 0.638 244 A CB -0.402 18.596 19.000 -0.004 0.000 0.812 244 A HN 0.523 nan 8.150 nan 0.000 0.446 245 C N 1.359 120.656 119.300 -0.004 0.000 3.188 245 C HA 0.388 4.849 4.460 0.001 0.000 0.230 245 C C -2.641 172.346 174.990 -0.005 0.000 1.239 245 C CA -1.660 57.361 59.018 0.006 0.000 1.494 245 C CB 0.224 27.976 27.740 0.020 0.000 1.798 245 C HN 0.399 nan 8.230 nan 0.000 0.458 246 P HA 0.348 nan 4.420 nan 0.000 0.271 246 P C -0.650 176.644 177.300 -0.009 0.000 1.216 246 P CA 0.574 63.664 63.100 -0.016 0.000 0.776 246 P CB 1.300 32.989 31.700 -0.019 0.000 0.881 247 I N 1.313 121.876 120.570 -0.012 0.000 2.608 247 I HA 0.168 4.339 4.170 0.001 0.000 0.295 247 I C 0.453 176.564 176.117 -0.010 0.000 1.049 247 I CA -1.014 60.279 61.300 -0.010 0.000 1.063 247 I CB 1.756 39.748 38.000 -0.014 0.000 1.248 247 I HN 0.425 nan 8.210 nan 0.000 0.424 248 E N 0.000 120.196 120.200 -0.007 0.000 2.725 248 E HA 0.000 4.350 4.350 0.001 0.000 0.291 248 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 248 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440