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 2zua_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEHERTFVMV KPDGVQRGLI GDIVSRFEDR GLKMVGGKFM QIDQELAEEH DATA SEQUENCE YGEHEDKPFF DGLVDFITSG PVFAMVWEGQ DATRQVRTMM GETDPAESAP DATA SEQUENCE GTIRGDYGLD LGRNVIHGSD HEDEGANERE IELFFDEDEL VDWDQIDSSW DATA SEQUENCE LYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.475 174.600 -0.208 0.000 1.055 2 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 2 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 3 E N -0.387 119.635 120.200 -0.297 0.000 3.551 3 E HA -0.177 4.170 4.350 -0.005 0.000 0.133 3 E C -0.351 175.917 176.600 -0.554 0.000 0.669 3 E CA 0.729 56.761 56.400 -0.614 0.000 2.996 3 E CB -1.363 27.846 29.700 -0.819 0.000 1.248 3 E HN 0.782 nan 8.360 nan 0.000 0.753 4 H N 1.576 120.538 119.070 -0.180 0.000 2.519 4 H HA 0.273 4.826 4.556 -0.005 0.000 0.289 4 H C 0.268 175.553 175.328 -0.073 0.000 1.040 4 H CA 0.497 56.477 56.048 -0.113 0.000 1.165 4 H CB 0.293 29.998 29.762 -0.094 0.000 1.462 4 H HN 0.153 nan 8.280 nan 0.000 0.555 5 E N 1.921 122.118 120.200 -0.006 0.000 2.392 5 E HA 0.096 4.443 4.350 -0.005 0.000 0.264 5 E C -0.271 176.340 176.600 0.018 0.000 1.024 5 E CA -0.276 56.129 56.400 0.007 0.000 0.903 5 E CB 0.622 30.316 29.700 -0.011 0.000 0.963 5 E HN 0.394 nan 8.360 nan 0.000 0.432 6 R N 2.122 122.639 120.500 0.029 0.000 2.803 6 R HA 0.489 4.826 4.340 -0.005 0.000 0.276 6 R C -0.734 175.595 176.300 0.048 0.000 0.978 6 R CA -0.832 55.287 56.100 0.031 0.000 0.939 6 R CB 2.276 32.586 30.300 0.017 0.000 1.179 6 R HN 0.481 nan 8.270 nan 0.000 0.472 7 T N 0.726 115.312 114.554 0.054 0.000 2.883 7 T HA 0.460 4.807 4.350 -0.005 0.000 0.301 7 T C -1.736 173.035 174.700 0.118 0.000 1.158 7 T CA -0.628 61.523 62.100 0.086 0.000 1.007 7 T CB 1.063 69.956 68.868 0.042 0.000 1.186 7 T HN 0.381 nan 8.240 nan 0.000 0.499 8 F N 4.425 124.389 119.950 0.024 0.000 2.404 8 F HA 0.724 5.248 4.527 -0.004 0.000 0.345 8 F C -1.026 174.785 175.800 0.018 0.000 1.110 8 F CA -0.250 57.763 58.000 0.022 0.000 1.130 8 F CB 0.774 39.806 39.000 0.055 0.000 1.129 8 F HN 0.350 nan 8.300 nan 0.000 0.500 9 V N 7.465 126.905 119.914 -0.789 0.000 2.925 9 V HA 0.516 4.633 4.120 -0.005 0.000 0.311 9 V C -0.701 174.957 176.094 -0.728 0.000 1.104 9 V CA -0.963 61.006 62.300 -0.552 0.000 0.954 9 V CB 1.937 33.657 31.823 -0.172 0.000 1.022 9 V HN 0.905 nan 8.190 nan 0.000 0.427 10 M N 3.581 122.945 119.600 -0.393 0.000 2.234 10 M HA 0.494 4.971 4.480 -0.005 0.000 0.267 10 M C -1.683 174.626 176.300 0.016 0.000 1.022 10 M CA -0.448 54.680 55.300 -0.286 0.000 0.993 10 M CB 1.850 34.222 32.600 -0.379 0.000 1.836 10 M HN 0.499 nan 8.290 nan 0.000 0.479 11 V N 5.483 125.470 119.914 0.122 0.000 2.450 11 V HA 0.118 4.235 4.120 -0.005 0.000 0.281 11 V C 0.489 176.652 176.094 0.115 0.000 1.019 11 V CA 0.140 62.537 62.300 0.162 0.000 1.062 11 V CB 0.144 32.106 31.823 0.231 0.000 0.979 11 V HN 0.812 nan 8.190 nan 0.000 0.477 12 K N 6.087 126.558 120.400 0.118 0.000 2.120 12 K HA 0.237 4.554 4.320 -0.005 0.000 0.245 12 K C -1.540 175.080 176.600 0.032 0.000 1.024 12 K CA -1.336 54.994 56.287 0.071 0.000 0.906 12 K CB 0.272 32.880 32.500 0.180 0.000 1.051 12 K HN 0.287 nan 8.250 nan 0.000 0.491 13 P HA -0.182 nan 4.420 nan 0.000 0.222 13 P C 0.165 177.524 177.300 0.099 0.000 1.147 13 P CA 1.186 64.232 63.100 -0.090 0.000 0.790 13 P CB 0.100 31.610 31.700 -0.316 0.000 0.780 14 D N -1.106 119.448 120.400 0.258 0.000 2.162 14 D HA -0.058 4.579 4.640 -0.005 0.000 0.203 14 D C 2.167 178.560 176.300 0.155 0.000 0.967 14 D CA 1.447 55.610 54.000 0.272 0.000 0.840 14 D CB -1.520 39.485 40.800 0.342 0.000 0.972 14 D HN 0.127 nan 8.370 nan 0.000 0.482 15 G N 0.876 109.757 108.800 0.136 0.000 2.403 15 G HA2 -0.125 3.831 3.960 -0.005 0.000 0.216 15 G HA3 -0.125 3.831 3.960 -0.005 0.000 0.216 15 G C 1.865 176.802 174.900 0.062 0.000 1.154 15 G CA 0.887 46.029 45.100 0.070 0.000 0.784 15 G HN 0.266 nan 8.290 nan 0.000 0.538 16 V N 0.406 120.380 119.914 0.100 0.000 2.261 16 V HA -0.205 3.912 4.120 -0.005 0.000 0.246 16 V C 2.985 179.140 176.094 0.102 0.000 1.047 16 V CA 1.862 64.239 62.300 0.129 0.000 1.015 16 V CB -0.441 31.488 31.823 0.177 0.000 0.642 16 V HN 0.286 nan 8.190 nan 0.000 0.446 17 Q N 0.077 119.935 119.800 0.098 0.000 2.061 17 Q HA -0.182 4.155 4.340 -0.005 0.000 0.204 17 Q C 2.336 178.371 176.000 0.059 0.000 0.984 17 Q CA 1.627 57.480 55.803 0.083 0.000 0.846 17 Q CB -0.312 28.482 28.738 0.093 0.000 0.902 17 Q HN 0.590 nan 8.270 nan 0.000 0.421 18 R N -0.691 119.842 120.500 0.054 0.000 2.323 18 R HA 0.057 4.394 4.340 -0.005 0.000 0.198 18 R C 0.794 177.096 176.300 0.004 0.000 0.988 18 R CA 0.536 56.656 56.100 0.034 0.000 1.041 18 R CB 0.092 30.418 30.300 0.043 0.000 0.926 18 R HN 0.363 nan 8.270 nan 0.000 0.476 19 G N 1.216 110.013 108.800 -0.005 0.000 2.248 19 G HA2 -0.221 3.735 3.960 -0.005 0.000 0.252 19 G HA3 -0.221 3.735 3.960 -0.005 0.000 0.252 19 G C 0.121 174.973 174.900 -0.079 0.000 1.085 19 G CA -0.344 44.736 45.100 -0.033 0.000 0.845 19 G HN 0.294 nan 8.290 nan 0.000 0.494 20 L N -0.020 121.137 121.223 -0.110 0.000 3.110 20 L HA 0.324 4.661 4.340 -0.005 0.000 0.266 20 L C 2.014 178.788 176.870 -0.161 0.000 1.257 20 L CA -0.886 53.824 54.840 -0.217 0.000 1.038 20 L CB -0.126 41.712 42.059 -0.369 0.000 1.395 20 L HN 0.199 nan 8.230 nan 0.000 0.566 21 I N 0.605 121.115 120.570 -0.101 0.000 2.193 21 I HA -0.089 4.078 4.170 -0.005 0.000 0.240 21 I C 2.579 178.647 176.117 -0.081 0.000 1.084 21 I CA 1.688 62.936 61.300 -0.086 0.000 1.365 21 I CB -1.495 36.380 38.000 -0.209 0.000 1.064 21 I HN 0.325 nan 8.210 nan 0.000 0.410 22 G N 1.358 110.098 108.800 -0.100 0.000 2.480 22 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.216 22 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.216 22 G C 1.297 176.162 174.900 -0.059 0.000 1.200 22 G CA 0.997 46.059 45.100 -0.063 0.000 0.782 22 G HN 0.333 nan 8.290 nan 0.000 0.554 23 D N 0.640 120.979 120.400 -0.100 0.000 2.133 23 D HA -0.125 4.512 4.640 -0.005 0.000 0.192 23 D C 2.493 178.706 176.300 -0.144 0.000 1.001 23 D CA 0.905 54.842 54.000 -0.105 0.000 0.844 23 D CB -0.194 40.505 40.800 -0.167 0.000 0.944 23 D HN 0.393 nan 8.370 nan 0.000 0.447 24 I N 0.401 120.852 120.570 -0.198 0.000 2.353 24 I HA -0.181 3.986 4.170 -0.005 0.000 0.248 24 I C 2.402 178.318 176.117 -0.335 0.000 1.119 24 I CA 0.407 61.531 61.300 -0.293 0.000 1.417 24 I CB 0.109 37.993 38.000 -0.192 0.000 1.078 24 I HN -0.137 nan 8.210 nan 0.000 0.421 25 V N -0.456 119.449 119.914 -0.016 0.000 2.453 25 V HA -0.201 3.916 4.120 -0.005 0.000 0.247 25 V C 2.461 178.618 176.094 0.106 0.000 1.048 25 V CA 1.685 64.130 62.300 0.241 0.000 1.049 25 V CB -0.362 31.706 31.823 0.408 0.000 0.672 25 V HN 0.336 nan 8.190 nan 0.000 0.457 26 S N -0.313 115.393 115.700 0.010 0.000 2.383 26 S HA -0.209 4.258 4.470 -0.005 0.000 0.229 26 S C 2.148 176.699 174.600 -0.082 0.000 1.030 26 S CA 1.566 59.764 58.200 -0.003 0.000 1.002 26 S CB -0.256 62.937 63.200 -0.011 0.000 0.829 26 S HN 0.526 nan 8.310 nan 0.000 0.467 27 R N -0.033 120.332 120.500 -0.225 0.000 2.075 27 R HA 0.033 4.370 4.340 -0.005 0.000 0.232 27 R C 1.936 178.056 176.300 -0.299 0.000 1.126 27 R CA 1.500 57.423 56.100 -0.296 0.000 0.963 27 R CB -0.369 29.694 30.300 -0.396 0.000 0.858 27 R HN 0.443 nan 8.270 nan 0.000 0.435 28 F N 0.487 120.224 119.950 -0.355 0.000 2.163 28 F HA -0.095 4.430 4.527 -0.003 0.000 0.297 28 F C 2.261 177.826 175.800 -0.390 0.000 1.094 28 F CA 0.686 58.284 58.000 -0.670 0.000 1.290 28 F CB -0.029 37.926 39.000 -1.742 0.000 1.017 28 F HN 0.060 nan 8.300 nan 0.000 0.483 29 E N 0.516 120.745 120.200 0.048 0.000 2.077 29 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 29 E C 1.576 178.235 176.600 0.098 0.000 0.989 29 E CA 1.460 57.984 56.400 0.206 0.000 0.800 29 E CB -0.206 29.653 29.700 0.266 0.000 0.746 29 E HN 0.316 nan 8.360 nan 0.000 0.452 30 D N 0.155 120.575 120.400 0.034 0.000 2.149 30 D HA -0.169 4.468 4.640 -0.005 0.000 0.198 30 D C 1.896 178.197 176.300 0.002 0.000 0.990 30 D CA 0.934 54.939 54.000 0.010 0.000 0.839 30 D CB -0.108 40.680 40.800 -0.019 0.000 0.948 30 D HN -0.061 nan 8.370 nan 0.000 0.460 31 R N -0.429 120.070 120.500 -0.002 0.000 2.235 31 R HA 0.035 4.372 4.340 -0.005 0.000 0.213 31 R C 1.376 177.675 176.300 -0.001 0.000 1.059 31 R CA 1.392 57.490 56.100 -0.004 0.000 0.997 31 R CB -0.133 30.169 30.300 0.003 0.000 0.884 31 R HN 0.207 nan 8.270 nan 0.000 0.462 32 G N -0.868 107.947 108.800 0.024 0.000 2.213 32 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.236 32 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.236 32 G C 0.000 174.941 174.900 0.068 0.000 0.991 32 G CA 0.140 45.248 45.100 0.013 0.000 0.629 32 G HN 0.237 nan 8.290 nan 0.000 0.517 33 L N 1.002 122.287 121.223 0.103 0.000 2.514 33 L HA 0.287 4.623 4.340 -0.005 0.000 0.280 33 L C 0.903 178.031 176.870 0.429 0.000 1.223 33 L CA 0.467 55.428 54.840 0.202 0.000 0.864 33 L CB 0.649 42.748 42.059 0.067 0.000 1.118 33 L HN 0.255 nan 8.230 nan 0.000 0.494 34 K N 4.759 125.383 120.400 0.374 0.000 2.274 34 K HA 0.370 4.687 4.320 -0.005 0.000 0.262 34 K C -0.547 176.142 176.600 0.149 0.000 0.961 34 K CA -0.704 55.723 56.287 0.233 0.000 0.833 34 K CB 1.415 33.837 32.500 -0.130 0.000 1.102 34 K HN 0.554 nan 8.250 nan 0.000 0.436 35 M N 5.879 125.435 119.600 -0.073 0.000 2.217 35 M HA 0.038 4.515 4.480 -0.005 0.000 0.352 35 M C 0.160 176.436 176.300 -0.040 0.000 1.376 35 M CA 0.055 55.008 55.300 -0.579 0.000 1.107 35 M CB 0.782 32.931 32.600 -0.752 0.000 1.723 35 M HN 0.630 nan 8.290 nan 0.000 0.461 36 V N 1.774 121.577 119.914 -0.184 0.000 3.398 36 V HA 0.597 4.713 4.120 -0.005 0.000 0.298 36 V C 0.259 176.225 176.094 -0.215 0.000 1.496 36 V CA 0.327 62.617 62.300 -0.017 0.000 1.044 36 V CB 0.009 31.845 31.823 0.021 0.000 0.880 36 V HN 0.864 nan 8.190 nan 0.000 0.443 37 G N -0.858 107.687 108.800 -0.426 0.000 2.731 37 G HA2 0.683 4.640 3.960 -0.005 0.000 0.298 37 G HA3 0.683 4.640 3.960 -0.005 0.000 0.298 37 G C -0.681 173.945 174.900 -0.457 0.000 1.424 37 G CA -0.228 44.519 45.100 -0.589 0.000 1.029 37 G HN 0.855 nan 8.290 nan 0.000 0.518 38 G N 0.140 108.852 108.800 -0.148 0.000 2.753 38 G HA2 0.620 4.577 3.960 -0.005 0.000 0.295 38 G HA3 0.620 4.577 3.960 -0.005 0.000 0.295 38 G C -1.438 173.510 174.900 0.081 0.000 1.437 38 G CA -0.719 44.299 45.100 -0.136 0.000 1.094 38 G HN 0.676 nan 8.290 nan 0.000 0.540 39 K N 2.085 122.423 120.400 -0.102 0.000 2.651 39 K HA 0.401 4.718 4.320 -0.005 0.000 0.259 39 K C -1.869 174.837 176.600 0.178 0.000 1.017 39 K CA -0.818 55.530 56.287 0.103 0.000 0.897 39 K CB 1.477 33.987 32.500 0.017 0.000 1.262 39 K HN 0.314 nan 8.250 nan 0.000 0.460 40 F N 7.073 127.200 119.950 0.294 0.000 2.444 40 F HA 0.390 4.916 4.527 -0.002 0.000 0.360 40 F C -0.293 175.588 175.800 0.134 0.000 1.106 40 F CA 0.098 58.285 58.000 0.311 0.000 1.170 40 F CB 0.460 39.626 39.000 0.276 0.000 1.113 40 F HN 0.563 nan 8.300 nan 0.000 0.521 41 M N 3.798 123.201 119.600 -0.328 0.000 2.683 41 M HA 0.506 4.983 4.480 -0.005 0.000 0.274 41 M C -1.794 174.334 176.300 -0.287 0.000 1.272 41 M CA -1.169 54.001 55.300 -0.218 0.000 0.833 41 M CB 2.100 34.634 32.600 -0.111 0.000 1.708 41 M HN 0.370 nan 8.290 nan 0.000 0.463 42 Q N 1.934 121.635 119.800 -0.165 0.000 2.381 42 Q HA 0.612 4.949 4.340 -0.005 0.000 0.263 42 Q C -1.715 174.230 176.000 -0.091 0.000 1.030 42 Q CA -0.255 55.469 55.803 -0.132 0.000 0.772 42 Q CB 0.838 29.522 28.738 -0.090 0.000 1.232 42 Q HN 0.765 nan 8.270 nan 0.000 0.476 43 I N 3.706 124.230 120.570 -0.077 0.000 2.710 43 I HA 0.031 4.198 4.170 -0.005 0.000 0.286 43 I C 0.413 176.494 176.117 -0.060 0.000 1.181 43 I CA 0.137 61.401 61.300 -0.059 0.000 1.430 43 I CB 0.299 38.289 38.000 -0.018 0.000 1.367 43 I HN 0.700 nan 8.210 nan 0.000 0.577 44 D N 4.501 124.860 120.400 -0.069 0.000 2.478 44 D HA 0.143 4.780 4.640 -0.005 0.000 0.263 44 D C 0.595 176.872 176.300 -0.039 0.000 1.153 44 D CA -0.649 53.321 54.000 -0.051 0.000 1.038 44 D CB 0.550 41.316 40.800 -0.056 0.000 1.120 44 D HN 0.364 nan 8.370 nan 0.000 0.564 45 Q N 0.002 119.790 119.800 -0.020 0.000 2.030 45 Q HA -0.225 4.112 4.340 -0.005 0.000 0.204 45 Q C 1.907 177.908 176.000 0.002 0.000 0.986 45 Q CA 1.947 57.751 55.803 0.001 0.000 0.843 45 Q CB -0.576 28.170 28.738 0.014 0.000 0.904 45 Q HN 0.869 nan 8.270 nan 0.000 0.420 46 E N 0.664 120.853 120.200 -0.018 0.000 2.070 46 E HA -0.235 4.112 4.350 -0.005 0.000 0.197 46 E C 2.072 178.639 176.600 -0.055 0.000 1.004 46 E CA 1.492 57.876 56.400 -0.027 0.000 0.805 46 E CB -0.404 29.269 29.700 -0.044 0.000 0.744 46 E HN 0.240 nan 8.360 nan 0.000 0.451 47 L N 1.277 122.436 121.223 -0.107 0.000 2.072 47 L HA 0.023 4.360 4.340 -0.005 0.000 0.205 47 L C 2.576 179.367 176.870 -0.132 0.000 1.079 47 L CA 2.158 56.880 54.840 -0.196 0.000 0.752 47 L CB -0.834 41.044 42.059 -0.301 0.000 0.906 47 L HN 0.253 nan 8.230 nan 0.000 0.436 48 A N -0.572 122.218 122.820 -0.050 0.000 1.883 48 A HA -0.261 4.056 4.320 -0.005 0.000 0.217 48 A C 2.179 179.823 177.584 0.100 0.000 1.186 48 A CA 2.068 54.127 52.037 0.036 0.000 0.624 48 A CB -0.724 18.309 19.000 0.055 0.000 0.822 48 A HN 0.608 nan 8.150 nan 0.000 0.444 49 E N -0.932 119.339 120.200 0.119 0.000 2.150 49 E HA -0.172 4.174 4.350 -0.005 0.000 0.193 49 E C 2.028 178.772 176.600 0.240 0.000 0.985 49 E CA 1.062 57.639 56.400 0.294 0.000 0.814 49 E CB -0.080 29.814 29.700 0.323 0.000 0.752 49 E HN 0.798 nan 8.360 nan 0.000 0.466 50 E N 0.180 120.433 120.200 0.088 0.000 2.106 50 E HA -0.202 4.144 4.350 -0.005 0.000 0.192 50 E C 2.059 178.675 176.600 0.028 0.000 0.984 50 E CA 0.685 57.102 56.400 0.027 0.000 0.806 50 E CB 0.002 29.670 29.700 -0.054 0.000 0.750 50 E HN 0.356 nan 8.360 nan 0.000 0.458 51 H N -1.196 117.792 119.070 -0.136 0.000 2.353 51 H HA -0.146 4.407 4.556 -0.005 0.000 0.300 51 H C 0.421 175.638 175.328 -0.185 0.000 1.090 51 H CA 1.181 57.090 56.048 -0.231 0.000 1.327 51 H CB 0.213 29.753 29.762 -0.371 0.000 1.383 51 H HN 0.219 nan 8.280 nan 0.000 0.508 52 Y N 0.314 120.632 120.300 0.030 0.000 2.746 52 Y HA 0.230 4.777 4.550 -0.006 0.000 0.312 52 Y C 1.935 177.989 175.900 0.256 0.000 1.117 52 Y CA 0.076 58.244 58.100 0.113 0.000 1.324 52 Y CB 0.150 38.731 38.460 0.201 0.000 1.173 52 Y HN 0.243 nan 8.280 nan 0.000 0.529 53 G N 0.597 109.517 108.800 0.200 0.000 2.442 53 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.219 53 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.219 53 G C 1.643 176.529 174.900 -0.023 0.000 1.141 53 G CA 0.995 46.151 45.100 0.094 0.000 0.763 53 G HN 0.482 nan 8.290 nan 0.000 0.554 54 E N 1.055 121.190 120.200 -0.108 0.000 2.331 54 E HA -0.194 4.153 4.350 -0.005 0.000 0.199 54 E C 0.911 177.360 176.600 -0.252 0.000 1.008 54 E CA 1.170 57.435 56.400 -0.225 0.000 0.843 54 E CB -0.652 28.862 29.700 -0.310 0.000 0.761 54 E HN 0.703 nan 8.360 nan 0.000 0.507 55 H N -0.189 118.942 119.070 0.101 0.000 2.505 55 H HA 0.262 4.815 4.556 -0.005 0.000 0.286 55 H C 1.325 176.552 175.328 -0.169 0.000 1.072 55 H CA -0.127 55.941 56.048 0.034 0.000 1.141 55 H CB 0.558 30.414 29.762 0.158 0.000 1.550 55 H HN 0.166 nan 8.280 nan 0.000 0.547 56 E N 0.999 120.996 120.200 -0.338 0.000 2.086 56 E HA -0.215 4.132 4.350 -0.005 0.000 0.200 56 E C 0.820 177.061 176.600 -0.598 0.000 1.012 56 E CA 1.652 57.537 56.400 -0.859 0.000 0.812 56 E CB 0.121 29.514 29.700 -0.512 0.000 0.743 56 E HN 0.484 nan 8.360 nan 0.000 0.453 57 D N -0.177 120.034 120.400 -0.314 0.000 2.347 57 D HA 0.010 4.647 4.640 -0.005 0.000 0.213 57 D C -0.183 176.007 176.300 -0.183 0.000 0.985 57 D CA 0.444 54.318 54.000 -0.210 0.000 0.879 57 D CB 0.227 40.946 40.800 -0.135 0.000 0.919 57 D HN -0.109 nan 8.370 nan 0.000 0.526 58 K N 1.282 121.539 120.400 -0.240 0.000 2.350 58 K HA 0.083 4.400 4.320 -0.005 0.000 0.279 58 K C -1.383 175.033 176.600 -0.306 0.000 1.027 58 K CA -1.106 54.979 56.287 -0.336 0.000 0.969 58 K CB 0.879 32.943 32.500 -0.727 0.000 0.954 58 K HN -0.095 nan 8.250 nan 0.000 0.474 59 P HA -0.219 nan 4.420 nan 0.000 0.216 59 P C 0.874 178.174 177.300 0.000 0.000 1.153 59 P CA 1.551 64.629 63.100 -0.037 0.000 0.858 59 P CB -0.114 31.616 31.700 0.050 0.000 0.789 60 F N -2.662 117.317 119.950 0.049 0.000 2.748 60 F HA 0.129 4.653 4.527 -0.005 0.000 0.299 60 F C 2.050 177.860 175.800 0.016 0.000 1.154 60 F CA -0.517 57.487 58.000 0.006 0.000 1.446 60 F CB -1.742 37.225 39.000 -0.055 0.000 1.112 60 F HN -0.239 nan 8.300 nan 0.000 0.584 61 F N 3.505 123.257 119.950 -0.330 0.000 2.063 61 F HA -0.311 4.213 4.527 -0.005 0.000 0.298 61 F C 2.462 178.239 175.800 -0.039 0.000 1.109 61 F CA 2.409 60.293 58.000 -0.192 0.000 1.212 61 F CB -0.586 38.305 39.000 -0.182 0.000 0.973 61 F HN 0.217 nan 8.300 nan 0.000 0.480 62 D N -0.835 119.608 120.400 0.072 0.000 2.144 62 D HA -0.134 4.503 4.640 -0.005 0.000 0.199 62 D C 2.422 178.691 176.300 -0.051 0.000 0.984 62 D CA 1.346 55.340 54.000 -0.009 0.000 0.834 62 D CB -1.553 39.306 40.800 0.099 0.000 0.955 62 D HN 0.439 nan 8.370 nan 0.000 0.465 63 G N 0.849 109.650 108.800 0.001 0.000 2.408 63 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.217 63 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.217 63 G C 1.645 176.551 174.900 0.010 0.000 1.150 63 G CA 0.679 45.792 45.100 0.022 0.000 0.776 63 G HN 0.250 nan 8.290 nan 0.000 0.542 64 L N 0.770 121.955 121.223 -0.063 0.000 2.046 64 L HA -0.000 4.337 4.340 -0.005 0.000 0.208 64 L C 2.961 179.760 176.870 -0.119 0.000 1.077 64 L CA 1.280 56.030 54.840 -0.151 0.000 0.747 64 L CB -0.430 41.386 42.059 -0.406 0.000 0.896 64 L HN 0.094 nan 8.230 nan 0.000 0.432 65 V N -0.439 119.340 119.914 -0.225 0.000 2.427 65 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 65 V C 2.178 178.264 176.094 -0.014 0.000 1.051 65 V CA 1.796 64.022 62.300 -0.124 0.000 1.048 65 V CB -0.735 30.919 31.823 -0.282 0.000 0.666 65 V HN 0.434 nan 8.190 nan 0.000 0.456 66 D N -0.417 119.985 120.400 0.003 0.000 2.144 66 D HA -0.158 4.479 4.640 -0.005 0.000 0.200 66 D C 1.876 178.240 176.300 0.108 0.000 0.978 66 D CA 1.214 55.243 54.000 0.049 0.000 0.833 66 D CB -0.225 40.606 40.800 0.052 0.000 0.961 66 D HN 0.480 nan 8.370 nan 0.000 0.470 67 F N 1.383 121.334 119.950 0.001 0.000 2.113 67 F HA -0.087 4.436 4.527 -0.006 0.000 0.297 67 F C 1.908 177.741 175.800 0.056 0.000 1.103 67 F CA 0.683 58.697 58.000 0.024 0.000 1.248 67 F CB -0.259 38.750 39.000 0.016 0.000 0.999 67 F HN -0.180 nan 8.300 nan 0.000 0.475 68 I N 0.163 120.598 120.570 -0.224 0.000 3.083 68 I HA -0.163 4.003 4.170 -0.005 0.000 0.273 68 I C 1.851 177.871 176.117 -0.161 0.000 1.297 68 I CA 1.240 62.378 61.300 -0.270 0.000 1.452 68 I CB -1.463 36.606 38.000 0.116 0.000 1.078 68 I HN 0.245 nan 8.210 nan 0.000 0.484 69 T N -0.485 114.011 114.554 -0.097 0.000 3.037 69 T HA -0.007 4.339 4.350 -0.005 0.000 0.252 69 T C 1.902 176.568 174.700 -0.058 0.000 1.073 69 T CA 0.967 63.033 62.100 -0.057 0.000 1.091 69 T CB 0.196 69.055 68.868 -0.016 0.000 0.935 69 T HN 0.505 nan 8.240 nan 0.000 0.488 70 S N 0.270 115.933 115.700 -0.063 0.000 2.442 70 S HA 0.250 4.717 4.470 -0.005 0.000 0.236 70 S C 1.091 175.680 174.600 -0.017 0.000 1.007 70 S CA 0.502 58.699 58.200 -0.004 0.000 0.965 70 S CB -0.036 63.210 63.200 0.076 0.000 0.773 70 S HN 0.551 nan 8.310 nan 0.000 0.504 71 G N 0.677 109.435 108.800 -0.070 0.000 2.576 71 G HA2 0.541 4.498 3.960 -0.005 0.000 0.290 71 G HA3 0.541 4.498 3.960 -0.005 0.000 0.290 71 G C -3.572 171.260 174.900 -0.112 0.000 1.442 71 G CA -1.232 43.836 45.100 -0.054 0.000 0.792 71 G HN 0.047 nan 8.290 nan 0.000 0.491 72 P HA 0.430 nan 4.420 nan 0.000 0.274 72 P C 0.198 177.314 177.300 -0.307 0.000 1.231 72 P CA -0.215 62.703 63.100 -0.305 0.000 0.790 72 P CB 1.552 32.938 31.700 -0.523 0.000 0.951 73 V N -0.903 118.812 119.914 -0.331 0.000 2.994 73 V HA 0.600 4.717 4.120 -0.005 0.000 0.318 73 V C -0.667 175.366 176.094 -0.102 0.000 1.085 73 V CA -0.935 61.272 62.300 -0.155 0.000 0.998 73 V CB 1.580 33.353 31.823 -0.084 0.000 1.063 73 V HN 0.355 nan 8.190 nan 0.000 0.447 74 F N 2.245 122.171 119.950 -0.040 0.000 2.366 74 F HA 0.829 5.355 4.527 -0.001 0.000 0.366 74 F C 0.354 176.186 175.800 0.052 0.000 1.096 74 F CA -0.890 57.164 58.000 0.091 0.000 1.060 74 F CB 0.384 39.524 39.000 0.233 0.000 1.282 74 F HN 0.934 nan 8.300 nan 0.000 0.450 75 A N 7.415 130.023 122.820 -0.353 0.000 2.309 75 A HA 0.792 5.109 4.320 -0.005 0.000 0.298 75 A C -0.653 176.735 177.584 -0.327 0.000 1.165 75 A CA -0.414 51.446 52.037 -0.295 0.000 0.821 75 A CB 0.494 19.473 19.000 -0.034 0.000 1.102 75 A HN 0.827 nan 8.150 nan 0.000 0.500 76 M N 1.668 121.083 119.600 -0.308 0.000 2.572 76 M HA 0.505 4.982 4.480 -0.005 0.000 0.299 76 M C -1.212 174.890 176.300 -0.330 0.000 1.205 76 M CA -0.673 54.424 55.300 -0.338 0.000 0.876 76 M CB 2.542 35.018 32.600 -0.207 0.000 1.728 76 M HN 0.299 nan 8.290 nan 0.000 0.458 77 V N 0.815 120.402 119.914 -0.546 0.000 2.448 77 V HA 0.506 4.623 4.120 -0.005 0.000 0.295 77 V C -1.571 174.241 176.094 -0.469 0.000 1.025 77 V CA -0.538 61.518 62.300 -0.407 0.000 0.859 77 V CB 1.359 32.892 31.823 -0.484 0.000 0.988 77 V HN 0.800 nan 8.190 nan 0.000 0.431 78 W N 2.006 123.189 121.300 -0.195 0.000 2.666 78 W HA 0.680 5.335 4.660 -0.008 0.000 0.334 78 W C 0.022 176.468 176.519 -0.122 0.000 1.051 78 W CA -0.398 56.843 57.345 -0.174 0.000 1.224 78 W CB 1.659 30.925 29.460 -0.324 0.000 1.405 78 W HN 0.543 nan 8.180 nan 0.000 0.513 79 E N 1.654 121.953 120.200 0.165 0.000 2.222 79 E HA 0.733 5.080 4.350 -0.005 0.000 0.267 79 E C -0.224 176.429 176.600 0.088 0.000 0.884 79 E CA -0.628 55.817 56.400 0.075 0.000 0.764 79 E CB 1.655 31.364 29.700 0.015 0.000 1.169 79 E HN 0.651 nan 8.360 nan 0.000 0.413 80 G N 2.556 111.383 108.800 0.045 0.000 2.325 80 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.297 80 G HA3 -0.004 3.953 3.960 -0.005 0.000 0.297 80 G C -1.414 173.479 174.900 -0.011 0.000 1.448 80 G CA -0.980 44.170 45.100 0.083 0.000 0.838 80 G HN 0.551 nan 8.290 nan 0.000 0.579 81 Q N 0.120 119.891 119.800 -0.049 0.000 2.269 81 Q HA 0.225 4.562 4.340 -0.005 0.000 0.300 81 Q C 0.560 176.556 176.000 -0.007 0.000 1.070 81 Q CA 1.413 57.158 55.803 -0.096 0.000 0.957 81 Q CB 0.148 28.845 28.738 -0.069 0.000 1.131 81 Q HN 0.695 nan 8.270 nan 0.000 0.377 82 D N 2.005 122.386 120.400 -0.033 0.000 2.811 82 D HA -0.293 4.344 4.640 -0.005 0.000 0.231 82 D C 0.600 176.881 176.300 -0.031 0.000 1.157 82 D CA 0.954 54.938 54.000 -0.026 0.000 0.716 82 D CB -0.828 39.958 40.800 -0.024 0.000 1.077 82 D HN 0.694 nan 8.370 nan 0.000 0.428 83 A N -1.194 121.614 122.820 -0.020 0.000 1.927 83 A HA -0.271 4.046 4.320 -0.005 0.000 0.220 83 A C 2.361 179.913 177.584 -0.054 0.000 1.185 83 A CA 2.528 54.547 52.037 -0.030 0.000 0.639 83 A CB -0.728 18.269 19.000 -0.006 0.000 0.820 83 A HN 0.488 nan 8.150 nan 0.000 0.451 84 T N -0.923 113.615 114.554 -0.026 0.000 2.674 84 T HA -0.155 4.191 4.350 -0.005 0.000 0.265 84 T C 2.070 176.729 174.700 -0.068 0.000 1.039 84 T CA 1.475 63.574 62.100 -0.002 0.000 1.150 84 T CB -0.243 68.668 68.868 0.071 0.000 0.864 84 T HN 0.577 nan 8.240 nan 0.000 0.427 85 R N 0.591 120.980 120.500 -0.184 0.000 2.073 85 R HA -0.110 4.227 4.340 -0.005 0.000 0.234 85 R C 2.609 178.743 176.300 -0.276 0.000 1.134 85 R CA 1.169 56.965 56.100 -0.507 0.000 0.952 85 R CB -0.126 29.886 30.300 -0.481 0.000 0.850 85 R HN 0.263 nan 8.270 nan 0.000 0.433 86 Q N 0.096 119.807 119.800 -0.149 0.000 2.061 86 Q HA -0.135 4.202 4.340 -0.005 0.000 0.204 86 Q C 2.232 178.198 176.000 -0.056 0.000 0.984 86 Q CA 1.478 57.229 55.803 -0.086 0.000 0.846 86 Q CB -0.472 28.235 28.738 -0.051 0.000 0.902 86 Q HN 0.254 nan 8.270 nan 0.000 0.421 87 V N 0.955 120.824 119.914 -0.075 0.000 2.407 87 V HA -0.251 3.866 4.120 -0.005 0.000 0.248 87 V C 2.420 178.523 176.094 0.014 0.000 1.055 87 V CA 1.757 64.032 62.300 -0.041 0.000 1.049 87 V CB -0.425 31.279 31.823 -0.199 0.000 0.662 87 V HN 0.304 nan 8.190 nan 0.000 0.455 88 R N -0.672 119.816 120.500 -0.020 0.000 2.092 88 R HA -0.114 4.223 4.340 -0.005 0.000 0.231 88 R C 2.419 178.732 176.300 0.022 0.000 1.119 88 R CA 1.749 57.864 56.100 0.024 0.000 0.970 88 R CB -0.508 29.847 30.300 0.091 0.000 0.864 88 R HN 0.477 nan 8.270 nan 0.000 0.440 89 T N 1.035 115.576 114.554 -0.021 0.000 2.746 89 T HA -0.120 4.227 4.350 -0.005 0.000 0.267 89 T C 1.791 176.498 174.700 0.012 0.000 1.039 89 T CA 1.235 63.331 62.100 -0.008 0.000 1.142 89 T CB -0.032 68.816 68.868 -0.033 0.000 0.866 89 T HN 0.186 nan 8.240 nan 0.000 0.444 90 M N 0.160 119.775 119.600 0.026 0.000 2.229 90 M HA 0.007 4.483 4.480 -0.005 0.000 0.264 90 M C 2.262 178.585 176.300 0.038 0.000 1.063 90 M CA 1.526 56.847 55.300 0.035 0.000 1.114 90 M CB -0.461 32.190 32.600 0.084 0.000 1.387 90 M HN 0.295 nan 8.290 nan 0.000 0.420 91 M N -0.527 119.111 119.600 0.065 0.000 2.288 91 M HA 0.102 4.579 4.480 -0.005 0.000 0.266 91 M C 1.180 177.514 176.300 0.058 0.000 1.072 91 M CA 0.926 56.270 55.300 0.072 0.000 1.132 91 M CB -0.060 32.594 32.600 0.090 0.000 1.386 91 M HN 0.479 nan 8.290 nan 0.000 0.432 92 G N 0.402 109.230 108.800 0.047 0.000 2.416 92 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.203 92 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.203 92 G C -1.010 173.919 174.900 0.049 0.000 1.227 92 G CA -0.679 44.445 45.100 0.039 0.000 1.041 92 G HN 0.307 nan 8.290 nan 0.000 0.546 93 E N -0.933 119.293 120.200 0.044 0.000 2.312 93 E HA 0.655 5.002 4.350 -0.005 0.000 0.259 93 E C 1.804 178.437 176.600 0.056 0.000 1.122 93 E CA 0.461 56.890 56.400 0.049 0.000 0.922 93 E CB 0.833 30.554 29.700 0.035 0.000 1.109 93 E HN 0.499 nan 8.360 nan 0.000 0.442 94 T N 0.554 115.145 114.554 0.061 0.000 2.684 94 T HA -0.164 4.183 4.350 -0.005 0.000 0.267 94 T C 0.196 174.925 174.700 0.048 0.000 1.036 94 T CA 1.481 63.622 62.100 0.068 0.000 1.148 94 T CB -0.201 68.708 68.868 0.069 0.000 0.863 94 T HN 0.401 nan 8.240 nan 0.000 0.436 95 D N 1.317 121.733 120.400 0.027 0.000 2.343 95 D HA 0.142 4.779 4.640 -0.005 0.000 0.255 95 D C -1.815 174.496 176.300 0.019 0.000 1.187 95 D CA -2.410 51.597 54.000 0.012 0.000 0.875 95 D CB 1.576 42.374 40.800 -0.002 0.000 1.136 95 D HN 0.019 nan 8.370 nan 0.000 0.469 96 P HA -0.071 nan 4.420 nan 0.000 0.219 96 P C 0.605 177.910 177.300 0.007 0.000 1.146 96 P CA 0.900 64.013 63.100 0.022 0.000 0.808 96 P CB 0.240 31.958 31.700 0.029 0.000 0.779 97 A N -0.562 122.258 122.820 0.000 0.000 2.235 97 A HA -0.038 4.279 4.320 -0.005 0.000 0.208 97 A C 1.479 179.060 177.584 -0.005 0.000 1.172 97 A CA 0.983 53.016 52.037 -0.006 0.000 0.786 97 A CB -0.475 18.519 19.000 -0.011 0.000 0.804 97 A HN 0.026 nan 8.150 nan 0.000 0.479 98 E N -0.049 120.151 120.200 -0.000 0.000 2.660 98 E HA 0.178 4.525 4.350 -0.005 0.000 0.216 98 E C -0.501 176.101 176.600 0.005 0.000 0.986 98 E CA 0.075 56.476 56.400 0.002 0.000 1.037 98 E CB 0.532 30.234 29.700 0.004 0.000 1.041 98 E HN 0.341 nan 8.360 nan 0.000 0.480 99 S N 0.914 116.616 115.700 0.004 0.000 2.578 99 S HA 0.639 5.106 4.470 -0.005 0.000 0.283 99 S C 0.074 174.670 174.600 -0.008 0.000 1.195 99 S CA -0.601 57.601 58.200 0.004 0.000 1.050 99 S CB 1.833 65.040 63.200 0.011 0.000 1.012 99 S HN 0.257 nan 8.310 nan 0.000 0.511 100 A N 3.442 126.256 122.820 -0.010 0.000 2.316 100 A HA 0.644 4.961 4.320 -0.005 0.000 0.284 100 A C -2.636 174.927 177.584 -0.034 0.000 1.115 100 A CA -1.745 50.280 52.037 -0.020 0.000 0.812 100 A CB -0.387 18.603 19.000 -0.015 0.000 1.064 100 A HN 0.479 nan 8.150 nan 0.000 0.489 101 P HA 0.308 nan 4.420 nan 0.000 0.265 101 P C 1.026 178.287 177.300 -0.066 0.000 1.193 101 P CA 1.656 64.716 63.100 -0.067 0.000 0.765 101 P CB 0.821 32.483 31.700 -0.063 0.000 0.823 102 G N 1.281 110.028 108.800 -0.088 0.000 2.284 102 G HA2 -0.199 3.757 3.960 -0.005 0.000 0.216 102 G HA3 -0.199 3.757 3.960 -0.005 0.000 0.216 102 G C 0.378 175.241 174.900 -0.062 0.000 1.009 102 G CA 0.195 45.251 45.100 -0.075 0.000 0.625 102 G HN 0.831 nan 8.290 nan 0.000 0.501 103 T N -0.541 113.984 114.554 -0.048 0.000 2.849 103 T HA 0.679 5.025 4.350 -0.005 0.000 0.284 103 T C 1.724 176.416 174.700 -0.014 0.000 1.004 103 T CA 0.043 62.130 62.100 -0.022 0.000 1.021 103 T CB 1.574 70.441 68.868 -0.002 0.000 1.013 103 T HN 0.255 nan 8.240 nan 0.000 0.527 104 I N 0.805 121.395 120.570 0.034 0.000 2.179 104 I HA -0.144 4.023 4.170 -0.005 0.000 0.242 104 I C 3.075 179.297 176.117 0.175 0.000 1.088 104 I CA 1.370 62.752 61.300 0.137 0.000 1.357 104 I CB -0.236 37.820 38.000 0.093 0.000 1.051 104 I HN 0.691 nan 8.210 nan 0.000 0.409 105 R N 0.286 120.848 120.500 0.103 0.000 2.090 105 R HA -0.054 4.283 4.340 -0.005 0.000 0.228 105 R C 2.361 178.687 176.300 0.043 0.000 1.110 105 R CA 1.270 57.427 56.100 0.094 0.000 0.973 105 R CB -0.724 29.622 30.300 0.077 0.000 0.869 105 R HN 0.426 nan 8.270 nan 0.000 0.440 106 G N 1.024 109.826 108.800 0.003 0.000 2.470 106 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.220 106 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.220 106 G C 0.715 175.558 174.900 -0.094 0.000 1.121 106 G CA 0.894 45.973 45.100 -0.036 0.000 0.766 106 G HN 0.225 nan 8.290 nan 0.000 0.553 107 D N -1.456 118.840 120.400 -0.175 0.000 2.338 107 D HA 0.121 4.758 4.640 -0.005 0.000 0.208 107 D C 1.019 177.043 176.300 -0.459 0.000 0.997 107 D CA 0.405 54.163 54.000 -0.402 0.000 0.880 107 D CB 0.197 40.578 40.800 -0.697 0.000 0.980 107 D HN 0.434 nan 8.370 nan 0.000 0.509 108 Y N -0.259 120.036 120.300 -0.009 0.000 2.471 108 Y HA 0.435 4.980 4.550 -0.008 0.000 0.249 108 Y C 1.223 177.128 175.900 0.009 0.000 1.116 108 Y CA -0.419 57.681 58.100 -0.001 0.000 1.240 108 Y CB 1.078 39.538 38.460 -0.000 0.000 1.251 108 Y HN -0.187 nan 8.280 nan 0.000 0.527 109 G N -0.801 108.075 108.800 0.127 0.000 2.600 109 G HA2 0.527 4.483 3.960 -0.005 0.000 0.303 109 G HA3 0.527 4.483 3.960 -0.005 0.000 0.303 109 G C -0.541 174.383 174.900 0.040 0.000 1.253 109 G CA -0.167 44.985 45.100 0.086 0.000 0.974 109 G HN -0.041 nan 8.290 nan 0.000 0.483 110 L N -0.898 120.340 121.223 0.025 0.000 2.860 110 L HA 0.393 4.730 4.340 -0.005 0.000 0.251 110 L C -0.079 176.786 176.870 -0.009 0.000 1.041 110 L CA 0.313 55.156 54.840 0.005 0.000 0.985 110 L CB 0.313 42.374 42.059 0.003 0.000 1.656 110 L HN 0.481 nan 8.230 nan 0.000 0.526 111 D N -0.430 119.958 120.400 -0.019 0.000 2.163 111 D HA 0.233 4.870 4.640 -0.005 0.000 0.248 111 D C 1.058 177.330 176.300 -0.047 0.000 1.035 111 D CA -0.307 53.666 54.000 -0.044 0.000 0.872 111 D CB 2.093 42.850 40.800 -0.071 0.000 1.183 111 D HN -0.073 nan 8.370 nan 0.000 0.445 112 L N 3.546 124.735 121.223 -0.056 0.000 2.013 112 L HA 0.016 4.353 4.340 -0.005 0.000 0.212 112 L C 1.791 178.614 176.870 -0.079 0.000 1.073 112 L CA 2.375 57.180 54.840 -0.058 0.000 0.753 112 L CB -0.802 41.212 42.059 -0.074 0.000 0.890 112 L HN 0.580 nan 8.230 nan 0.000 0.432 113 G N -1.469 107.252 108.800 -0.131 0.000 3.088 113 G HA2 0.027 3.984 3.960 -0.005 0.000 0.212 113 G HA3 0.027 3.984 3.960 -0.005 0.000 0.212 113 G C 0.677 175.400 174.900 -0.296 0.000 1.173 113 G CA -0.137 44.848 45.100 -0.191 0.000 0.779 113 G HN 0.299 nan 8.290 nan 0.000 0.540 114 R N 0.743 121.124 120.500 -0.199 0.000 2.655 114 R HA 0.157 4.494 4.340 -0.005 0.000 0.261 114 R C 0.088 176.388 176.300 0.000 0.000 1.624 114 R CA -0.315 55.662 56.100 -0.206 0.000 1.655 114 R CB -0.015 30.142 30.300 -0.239 0.000 1.356 114 R HN 0.216 nan 8.270 nan 0.000 0.684 115 N N 0.752 119.502 118.700 0.084 0.000 2.380 115 N HA -0.018 4.719 4.740 -0.005 0.000 0.255 115 N C 1.019 176.622 175.510 0.156 0.000 1.158 115 N CA 0.363 53.479 53.050 0.110 0.000 0.878 115 N CB 0.428 38.975 38.487 0.100 0.000 1.138 115 N HN 0.192 nan 8.380 nan 0.000 0.509 116 V N -2.583 117.440 119.914 0.182 0.000 0.735 116 V HA -0.333 3.784 4.120 -0.005 0.000 0.053 116 V C 0.098 176.294 176.094 0.170 0.000 2.562 116 V CA 2.078 64.479 62.300 0.168 0.000 3.564 116 V CB -1.945 29.948 31.823 0.116 0.000 1.229 116 V HN 0.458 nan 8.190 nan 0.000 1.090 117 I N -0.952 119.730 120.570 0.188 0.000 3.004 117 I HA 0.768 4.935 4.170 -0.005 0.000 0.305 117 I C -0.952 175.307 176.117 0.237 0.000 1.312 117 I CA -0.526 60.884 61.300 0.183 0.000 0.992 117 I CB 2.204 40.291 38.000 0.145 0.000 1.282 117 I HN 0.603 nan 8.210 nan 0.000 0.449 118 H N 3.899 123.036 119.070 0.112 0.000 2.637 118 H HA 0.803 5.356 4.556 -0.006 0.000 0.363 118 H C -1.024 174.343 175.328 0.065 0.000 1.131 118 H CA -0.291 55.838 56.048 0.135 0.000 1.183 118 H CB 2.182 32.069 29.762 0.208 0.000 1.637 118 H HN 0.706 nan 8.280 nan 0.000 0.531 119 G N 2.104 110.487 108.800 -0.695 0.000 2.662 119 G HA2 0.390 4.347 3.960 -0.005 0.000 0.302 119 G HA3 0.390 4.347 3.960 -0.005 0.000 0.302 119 G C -1.060 173.560 174.900 -0.467 0.000 1.389 119 G CA -0.866 43.954 45.100 -0.467 0.000 0.998 119 G HN 0.708 nan 8.290 nan 0.000 0.502 120 S N 1.157 116.793 115.700 -0.106 0.000 2.558 120 S HA 0.037 4.503 4.470 -0.005 0.000 0.293 120 S C 0.229 174.892 174.600 0.106 0.000 1.292 120 S CA 0.006 58.281 58.200 0.125 0.000 1.063 120 S CB 0.983 64.311 63.200 0.212 0.000 0.831 120 S HN 0.665 nan 8.310 nan 0.000 0.499 121 D N 1.805 122.291 120.400 0.143 0.000 2.339 121 D HA -0.003 4.634 4.640 -0.005 0.000 0.256 121 D C 1.590 177.945 176.300 0.093 0.000 1.214 121 D CA -0.307 53.760 54.000 0.111 0.000 0.877 121 D CB 0.395 41.246 40.800 0.084 0.000 1.111 121 D HN 0.741 nan 8.370 nan 0.000 0.478 122 H N 2.734 121.833 119.070 0.049 0.000 2.524 122 H HA 0.028 4.581 4.556 -0.005 0.000 0.282 122 H C 0.496 175.849 175.328 0.042 0.000 1.016 122 H CA 0.694 56.766 56.048 0.041 0.000 1.270 122 H CB 0.189 29.967 29.762 0.028 0.000 1.394 122 H HN 0.537 nan 8.280 nan 0.000 0.568 123 E N 0.480 120.403 120.200 -0.461 0.000 2.442 123 E HA -0.044 4.303 4.350 -0.005 0.000 0.195 123 E C -0.034 176.508 176.600 -0.097 0.000 1.030 123 E CA 0.088 56.320 56.400 -0.281 0.000 0.869 123 E CB 0.331 29.827 29.700 -0.341 0.000 0.857 123 E HN 0.239 nan 8.360 nan 0.000 0.505 124 D N 2.738 123.108 120.400 -0.049 0.000 2.500 124 D HA -0.028 4.609 4.640 -0.005 0.000 0.219 124 D C -0.388 175.928 176.300 0.027 0.000 1.137 124 D CA -0.261 53.743 54.000 0.006 0.000 0.946 124 D CB 0.148 40.971 40.800 0.038 0.000 1.022 124 D HN 0.015 nan 8.370 nan 0.000 0.518 125 E N 2.029 122.242 120.200 0.021 0.000 2.493 125 E HA 0.196 4.543 4.350 -0.005 0.000 0.255 125 E C 0.969 177.592 176.600 0.038 0.000 0.999 125 E CA 0.428 56.847 56.400 0.032 0.000 0.934 125 E CB 0.368 30.084 29.700 0.025 0.000 0.940 125 E HN 0.577 nan 8.360 nan 0.000 0.473 126 G N 2.646 111.475 108.800 0.048 0.000 2.195 126 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.246 126 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.246 126 G C 0.999 175.938 174.900 0.066 0.000 0.984 126 G CA 0.524 45.654 45.100 0.050 0.000 0.633 126 G HN 0.880 nan 8.290 nan 0.000 0.525 127 A N 1.762 124.629 122.820 0.079 0.000 1.883 127 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 127 A C 2.298 179.964 177.584 0.135 0.000 1.186 127 A CA 2.544 54.646 52.037 0.108 0.000 0.624 127 A CB -0.666 18.409 19.000 0.124 0.000 0.822 127 A HN 1.142 nan 8.150 nan 0.000 0.444 128 N N 0.525 119.306 118.700 0.134 0.000 2.061 128 N HA -0.209 4.528 4.740 -0.005 0.000 0.193 128 N C 1.194 176.783 175.510 0.132 0.000 1.030 128 N CA 1.810 54.951 53.050 0.152 0.000 0.856 128 N CB -0.750 37.812 38.487 0.125 0.000 1.023 128 N HN 0.509 nan 8.380 nan 0.000 0.424 129 E N 1.062 121.318 120.200 0.094 0.000 2.051 129 E HA -0.095 4.252 4.350 -0.005 0.000 0.192 129 E C 2.160 178.802 176.600 0.071 0.000 0.991 129 E CA 0.814 57.258 56.400 0.074 0.000 0.799 129 E CB -0.335 29.397 29.700 0.053 0.000 0.748 129 E HN 0.555 nan 8.360 nan 0.000 0.449 130 R N 0.815 121.355 120.500 0.066 0.000 2.091 130 R HA -0.117 4.220 4.340 -0.005 0.000 0.238 130 R C 2.379 178.707 176.300 0.046 0.000 1.136 130 R CA 1.333 57.462 56.100 0.048 0.000 0.959 130 R CB -0.262 30.067 30.300 0.049 0.000 0.856 130 R HN 0.294 nan 8.270 nan 0.000 0.437 131 E N 0.639 120.883 120.200 0.073 0.000 2.072 131 E HA -0.145 4.202 4.350 -0.005 0.000 0.191 131 E C 2.088 178.672 176.600 -0.026 0.000 0.985 131 E CA 0.995 57.396 56.400 0.002 0.000 0.801 131 E CB -0.085 29.650 29.700 0.058 0.000 0.750 131 E HN 0.295 nan 8.360 nan 0.000 0.452 132 I N 1.477 122.112 120.570 0.109 0.000 2.127 132 I HA -0.317 3.850 4.170 -0.005 0.000 0.241 132 I C 2.498 178.741 176.117 0.209 0.000 1.075 132 I CA 1.752 63.181 61.300 0.216 0.000 1.334 132 I CB -0.395 37.702 38.000 0.161 0.000 1.040 132 I HN 0.142 nan 8.210 nan 0.000 0.405 133 E N 1.066 121.330 120.200 0.107 0.000 2.153 133 E HA -0.249 4.098 4.350 -0.005 0.000 0.194 133 E C 2.036 178.641 176.600 0.009 0.000 0.988 133 E CA 1.096 57.538 56.400 0.069 0.000 0.811 133 E CB -0.631 29.089 29.700 0.035 0.000 0.746 133 E HN 0.355 nan 8.360 nan 0.000 0.466 134 L N -0.530 120.667 121.223 -0.044 0.000 2.083 134 L HA 0.002 4.339 4.340 -0.005 0.000 0.209 134 L C 1.627 178.265 176.870 -0.388 0.000 1.083 134 L CA 1.680 56.386 54.840 -0.223 0.000 0.752 134 L CB -0.203 41.685 42.059 -0.285 0.000 0.899 134 L HN 0.136 nan 8.230 nan 0.000 0.433 135 F N -2.516 117.282 119.950 -0.254 0.000 2.505 135 F HA 0.222 4.746 4.527 -0.004 0.000 0.289 135 F C 0.489 176.000 175.800 -0.482 0.000 1.101 135 F CA -0.117 57.651 58.000 -0.386 0.000 1.446 135 F CB 0.124 38.843 39.000 -0.468 0.000 1.123 135 F HN -0.216 nan 8.300 nan 0.000 0.564 136 F N 0.303 120.304 119.950 0.084 0.000 2.520 136 F HA 0.327 4.851 4.527 -0.006 0.000 0.322 136 F C -0.064 175.741 175.800 0.010 0.000 1.103 136 F CA -1.458 56.571 58.000 0.050 0.000 0.926 136 F CB 0.830 39.868 39.000 0.062 0.000 1.154 136 F HN -0.306 nan 8.300 nan 0.000 0.453 137 D N 2.285 122.776 120.400 0.151 0.000 2.341 137 D HA 0.053 4.689 4.640 -0.005 0.000 0.245 137 D C 1.085 177.456 176.300 0.118 0.000 1.106 137 D CA 0.055 54.112 54.000 0.095 0.000 0.905 137 D CB 1.065 41.892 40.800 0.047 0.000 1.202 137 D HN 0.679 nan 8.370 nan 0.000 0.426 138 E N 0.794 121.038 120.200 0.074 0.000 2.169 138 E HA -0.246 4.101 4.350 -0.005 0.000 0.202 138 E C 1.258 177.889 176.600 0.052 0.000 1.016 138 E CA 1.375 57.809 56.400 0.056 0.000 0.817 138 E CB 0.113 29.833 29.700 0.033 0.000 0.736 138 E HN 0.514 nan 8.360 nan 0.000 0.462 139 D N 0.477 120.908 120.400 0.051 0.000 2.218 139 D HA -0.186 4.451 4.640 -0.005 0.000 0.204 139 D C 1.258 177.594 176.300 0.060 0.000 0.976 139 D CA 0.979 55.005 54.000 0.044 0.000 0.853 139 D CB -0.468 40.353 40.800 0.034 0.000 0.939 139 D HN 0.258 nan 8.370 nan 0.000 0.481 140 E N -0.332 119.931 120.200 0.105 0.000 2.427 140 E HA 0.108 4.455 4.350 -0.005 0.000 0.196 140 E C 0.419 177.078 176.600 0.097 0.000 1.028 140 E CA -0.009 56.485 56.400 0.156 0.000 0.864 140 E CB 0.190 30.082 29.700 0.319 0.000 0.813 140 E HN 0.366 nan 8.360 nan 0.000 0.514 141 L N 0.735 121.982 121.223 0.040 0.000 2.379 141 L HA 0.333 4.670 4.340 -0.005 0.000 0.269 141 L C -0.305 176.565 176.870 0.000 0.000 1.084 141 L CA -0.814 54.004 54.840 -0.037 0.000 0.802 141 L CB 1.451 43.480 42.059 -0.051 0.000 1.175 141 L HN -0.216 nan 8.230 nan 0.000 0.448 142 V N 0.662 120.587 119.914 0.018 0.000 2.483 142 V HA 0.178 4.295 4.120 -0.005 0.000 0.297 142 V C -0.839 175.383 176.094 0.213 0.000 1.027 142 V CA -0.595 61.750 62.300 0.076 0.000 0.855 142 V CB 1.807 33.630 31.823 0.001 0.000 0.995 142 V HN 0.687 nan 8.190 nan 0.000 0.424 143 D N 6.298 126.800 120.400 0.169 0.000 2.316 143 D HA 0.504 5.141 4.640 -0.005 0.000 0.245 143 D C -0.493 175.995 176.300 0.314 0.000 1.171 143 D CA -0.155 53.953 54.000 0.179 0.000 0.856 143 D CB 0.651 41.497 40.800 0.077 0.000 1.090 143 D HN 0.523 nan 8.370 nan 0.000 0.476 144 W N 2.175 123.479 121.300 0.007 0.000 2.961 144 W HA 0.490 5.146 4.660 -0.007 0.000 0.368 144 W C -1.659 174.890 176.519 0.050 0.000 1.213 144 W CA -0.993 56.365 57.345 0.022 0.000 1.173 144 W CB 0.408 29.877 29.460 0.015 0.000 1.487 144 W HN 0.113 nan 8.180 nan 0.000 0.585 145 D N 1.861 122.330 120.400 0.116 0.000 2.593 145 D HA 0.158 4.795 4.640 -0.005 0.000 0.251 145 D C -0.982 175.244 176.300 -0.123 0.000 1.140 145 D CA -0.495 53.453 54.000 -0.086 0.000 0.855 145 D CB 2.759 43.578 40.800 0.032 0.000 1.267 145 D HN 0.309 nan 8.370 nan 0.000 0.532 146 Q N 3.003 122.543 119.800 -0.432 0.000 2.294 146 Q HA 0.108 4.445 4.340 -0.005 0.000 0.257 146 Q C 1.403 177.382 176.000 -0.035 0.000 0.955 146 Q CA -0.646 54.986 55.803 -0.284 0.000 0.936 146 Q CB 0.808 29.246 28.738 -0.499 0.000 1.188 146 Q HN 0.335 nan 8.270 nan 0.000 0.420 147 I N 3.907 124.529 120.570 0.086 0.000 2.850 147 I HA -0.491 3.676 4.170 -0.005 0.000 0.221 147 I C 1.220 177.401 176.117 0.108 0.000 0.864 147 I CA 2.182 63.549 61.300 0.111 0.000 1.196 147 I CB -1.051 37.031 38.000 0.137 0.000 0.926 147 I HN 0.847 nan 8.210 nan 0.000 0.373 148 D N -0.409 120.035 120.400 0.074 0.000 2.149 148 D HA -0.171 4.466 4.640 -0.005 0.000 0.198 148 D C 2.325 178.642 176.300 0.027 0.000 0.990 148 D CA 1.628 55.666 54.000 0.064 0.000 0.839 148 D CB -0.147 40.662 40.800 0.015 0.000 0.948 148 D HN 0.347 nan 8.370 nan 0.000 0.460 149 S N -0.380 115.307 115.700 -0.022 0.000 2.380 149 S HA -0.273 4.194 4.470 -0.005 0.000 0.229 149 S C 1.971 176.552 174.600 -0.031 0.000 1.043 149 S CA 1.799 59.980 58.200 -0.031 0.000 1.038 149 S CB -0.487 62.726 63.200 0.022 0.000 0.872 149 S HN 0.270 nan 8.310 nan 0.000 0.456 150 S N -1.487 114.190 115.700 -0.039 0.000 2.474 150 S HA -0.029 4.438 4.470 -0.005 0.000 0.235 150 S C 1.091 175.454 174.600 -0.396 0.000 0.997 150 S CA 0.988 59.075 58.200 -0.188 0.000 0.949 150 S CB -0.400 62.669 63.200 -0.218 0.000 0.766 150 S HN 0.797 nan 8.310 nan 0.000 0.517 151 W N 0.117 121.371 121.300 -0.076 0.000 2.998 151 W HA 0.483 5.141 4.660 -0.003 0.000 0.336 151 W C 1.542 177.964 176.519 -0.161 0.000 1.112 151 W CA -0.517 56.775 57.345 -0.088 0.000 1.682 151 W CB 0.197 29.617 29.460 -0.066 0.000 1.065 151 W HN 0.217 nan 8.180 nan 0.000 0.570 152 L N -0.998 120.140 121.223 -0.142 0.000 2.249 152 L HA 0.068 4.405 4.340 -0.005 0.000 0.207 152 L C -0.212 176.314 176.870 -0.574 0.000 1.090 152 L CA 0.784 55.348 54.840 -0.461 0.000 0.802 152 L CB -0.046 41.500 42.059 -0.855 0.000 0.947 152 L HN -0.179 nan 8.230 nan 0.000 0.453 153 Y N -0.828 119.449 120.300 -0.039 0.000 2.485 153 Y HA 0.363 4.911 4.550 -0.004 0.000 0.345 153 Y C 0.362 176.210 175.900 -0.087 0.000 0.998 153 Y CA -1.882 56.178 58.100 -0.067 0.000 1.059 153 Y CB 0.892 39.293 38.460 -0.097 0.000 1.234 153 Y HN -0.127 nan 8.280 nan 0.000 0.461 154 E N 0.000 120.259 120.200 0.098 0.000 2.725 154 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 154 E CA 0.000 56.406 56.400 0.010 0.000 0.976 154 E CB 0.000 29.707 29.700 0.012 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440