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 1ncw_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.241 176.300 -0.098 0.000 2.045 1 D CA 0.000 53.937 54.000 -0.104 0.000 0.868 1 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 2 V N 1.102 120.950 119.914 -0.111 0.000 2.521 2 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 2 V C 0.347 176.401 176.094 -0.068 0.000 1.034 2 V CA -0.282 61.957 62.300 -0.101 0.000 1.045 2 V CB 1.141 32.905 31.823 -0.098 0.000 0.974 2 V HN 0.340 nan 8.190 nan 0.000 0.480 3 V N 7.003 126.890 119.914 -0.046 0.000 2.432 3 V HA 0.363 4.482 4.120 -0.000 0.000 0.275 3 V C 0.247 176.338 176.094 -0.005 0.000 1.043 3 V CA -0.487 61.803 62.300 -0.017 0.000 0.925 3 V CB 1.418 33.238 31.823 -0.005 0.000 0.985 3 V HN 0.714 nan 8.190 nan 0.000 0.466 4 M N 4.127 123.731 119.600 0.007 0.000 2.066 4 M HA 0.359 4.838 4.480 -0.000 0.000 0.340 4 M C -0.145 176.187 176.300 0.052 0.000 1.053 4 M CA -0.069 55.240 55.300 0.015 0.000 0.983 4 M CB 0.975 33.569 32.600 -0.011 0.000 1.520 4 M HN 0.500 nan 8.290 nan 0.000 0.428 5 T N 4.114 118.705 114.554 0.061 0.000 2.756 5 T HA 0.430 4.780 4.350 -0.000 0.000 0.290 5 T C 0.101 174.862 174.700 0.102 0.000 0.985 5 T CA -0.497 61.649 62.100 0.076 0.000 0.955 5 T CB 1.085 69.991 68.868 0.064 0.000 0.930 5 T HN 0.494 nan 8.240 nan 0.000 0.451 6 Q N 1.981 121.851 119.800 0.117 0.000 2.245 6 Q HA 0.673 5.013 4.340 -0.000 0.000 0.256 6 Q C -0.330 175.749 176.000 0.131 0.000 0.942 6 Q CA -0.796 55.100 55.803 0.154 0.000 0.896 6 Q CB 1.641 30.487 28.738 0.179 0.000 1.272 6 Q HN 0.775 nan 8.270 nan 0.000 0.442 7 S N 1.002 116.787 115.700 0.142 0.000 2.546 7 S HA 0.702 5.172 4.470 -0.000 0.000 0.274 7 S C -2.760 171.901 174.600 0.100 0.000 1.121 7 S CA -1.460 56.802 58.200 0.102 0.000 0.887 7 S CB 2.019 65.268 63.200 0.082 0.000 1.094 7 S HN 0.340 nan 8.310 nan 0.000 0.474 8 P HA 0.288 nan 4.420 nan 0.000 0.279 8 P C 0.243 177.582 177.300 0.064 0.000 1.282 8 P CA -0.574 62.561 63.100 0.058 0.000 0.788 8 P CB 0.929 32.654 31.700 0.042 0.000 1.139 9 K N -0.748 119.684 120.400 0.053 0.000 2.103 9 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 9 K C 0.538 177.168 176.600 0.049 0.000 1.052 9 K CA 1.329 57.646 56.287 0.050 0.000 0.945 9 K CB -0.152 32.372 32.500 0.039 0.000 0.722 9 K HN 0.706 nan 8.250 nan 0.000 0.443 10 T N -1.862 112.720 114.554 0.046 0.000 2.916 10 T HA 0.533 4.883 4.350 -0.000 0.000 0.305 10 T C -0.766 173.963 174.700 0.049 0.000 1.119 10 T CA -0.970 61.161 62.100 0.052 0.000 1.008 10 T CB 1.893 70.789 68.868 0.046 0.000 1.129 10 T HN 0.149 nan 8.240 nan 0.000 0.480 11 I N 1.014 121.618 120.570 0.056 0.000 2.619 11 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 11 I C -1.213 174.941 176.117 0.061 0.000 1.100 11 I CA -0.576 60.750 61.300 0.044 0.000 1.043 11 I CB 2.178 40.191 38.000 0.021 0.000 1.239 11 I HN 0.820 nan 8.210 nan 0.000 0.420 12 S N 6.080 121.817 115.700 0.062 0.000 2.449 12 S HA 0.767 5.237 4.470 -0.000 0.000 0.310 12 S C -1.145 173.491 174.600 0.060 0.000 1.096 12 S CA -0.389 57.862 58.200 0.085 0.000 1.095 12 S CB 1.090 64.355 63.200 0.107 0.000 1.007 12 S HN 0.435 nan 8.310 nan 0.000 0.474 13 V N 4.390 124.336 119.914 0.052 0.000 2.709 13 V HA 0.446 4.566 4.120 -0.000 0.000 0.308 13 V C 0.136 176.237 176.094 0.013 0.000 1.062 13 V CA -0.861 61.452 62.300 0.021 0.000 0.901 13 V CB 2.218 34.040 31.823 -0.001 0.000 1.003 13 V HN 0.881 nan 8.190 nan 0.000 0.425 14 T N 4.886 119.441 114.554 0.000 0.000 2.907 14 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 14 T C 0.361 175.046 174.700 -0.026 0.000 1.017 14 T CA -0.048 62.043 62.100 -0.015 0.000 1.118 14 T CB 0.461 69.322 68.868 -0.013 0.000 0.948 14 T HN 0.408 nan 8.240 nan 0.000 0.531 15 I N 2.437 122.986 120.570 -0.035 0.000 2.826 15 I HA 0.145 4.315 4.170 -0.000 0.000 0.295 15 I C 1.592 177.687 176.117 -0.037 0.000 1.213 15 I CA 1.061 62.339 61.300 -0.036 0.000 1.436 15 I CB 0.057 38.033 38.000 -0.041 0.000 1.348 15 I HN 1.025 nan 8.210 nan 0.000 0.570 16 G N 3.904 112.679 108.800 -0.043 0.000 2.217 16 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.246 16 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.246 16 G C 0.240 175.111 174.900 -0.048 0.000 0.990 16 G CA -0.461 44.612 45.100 -0.045 0.000 0.627 16 G HN 0.529 nan 8.290 nan 0.000 0.522 17 Q N 0.992 120.764 119.800 -0.046 0.000 2.221 17 Q HA 0.516 4.856 4.340 -0.000 0.000 0.242 17 Q C -2.282 173.680 176.000 -0.064 0.000 0.940 17 Q CA -1.732 54.043 55.803 -0.046 0.000 0.896 17 Q CB 1.489 30.207 28.738 -0.033 0.000 1.226 17 Q HN 0.300 nan 8.270 nan 0.000 0.463 18 P HA 0.337 nan 4.420 nan 0.000 0.276 18 P C -1.422 175.825 177.300 -0.088 0.000 1.252 18 P CA -0.356 62.691 63.100 -0.089 0.000 0.802 18 P CB 0.759 32.412 31.700 -0.077 0.000 1.035 19 A N 0.384 123.131 122.820 -0.121 0.000 2.435 19 A HA 0.675 4.995 4.320 -0.000 0.000 0.304 19 A C -0.797 176.698 177.584 -0.149 0.000 1.064 19 A CA -0.536 51.425 52.037 -0.126 0.000 0.727 19 A CB 1.373 20.282 19.000 -0.152 0.000 1.284 19 A HN 0.436 nan 8.150 nan 0.000 0.415 20 S N 1.016 116.641 115.700 -0.126 0.000 2.548 20 S HA 0.783 5.253 4.470 -0.000 0.000 0.276 20 S C -0.823 173.709 174.600 -0.113 0.000 1.129 20 S CA -0.505 57.617 58.200 -0.130 0.000 0.931 20 S CB 0.587 63.739 63.200 -0.079 0.000 1.068 20 S HN 1.387 nan 8.310 nan 0.000 0.480 21 I N 0.913 121.396 120.570 -0.146 0.000 2.969 21 I HA 0.823 4.993 4.170 -0.000 0.000 0.307 21 I C -0.671 175.490 176.117 0.074 0.000 1.149 21 I CA -0.770 60.502 61.300 -0.048 0.000 1.008 21 I CB 2.081 40.037 38.000 -0.074 0.000 1.232 21 I HN 0.555 nan 8.210 nan 0.000 0.435 22 S N 3.146 118.982 115.700 0.226 0.000 2.503 22 S HA 0.702 5.172 4.470 -0.000 0.000 0.301 22 S C -1.105 173.761 174.600 0.443 0.000 1.087 22 S CA -0.470 57.923 58.200 0.322 0.000 1.042 22 S CB 1.631 64.938 63.200 0.178 0.000 1.043 22 S HN 0.934 nan 8.310 nan 0.000 0.489 23 c N 5.182 124.062 118.600 0.467 0.000 2.397 23 c HA 0.688 5.257 4.570 -0.000 0.000 0.325 23 c C -1.089 173.156 174.090 0.259 0.000 1.201 23 c CA -0.554 55.933 56.329 0.265 0.000 1.377 23 c CB -0.059 42.416 42.510 -0.059 0.000 2.038 23 c HN 0.994 nan 8.230 nan 0.000 0.457 24 K N 3.849 124.353 120.400 0.173 0.000 2.323 24 K HA 0.529 4.849 4.320 -0.000 0.000 0.259 24 K C -0.474 176.197 176.600 0.117 0.000 0.947 24 K CA -0.009 56.369 56.287 0.152 0.000 0.819 24 K CB 1.981 34.540 32.500 0.098 0.000 1.109 24 K HN 0.682 nan 8.250 nan 0.000 0.429 25 S N 0.762 116.547 115.700 0.142 0.000 2.578 25 S HA 0.118 4.588 4.470 -0.000 0.000 0.283 25 S C 1.078 175.707 174.600 0.049 0.000 1.195 25 S CA -0.614 57.637 58.200 0.085 0.000 1.050 25 S CB 1.122 64.393 63.200 0.118 0.000 1.012 25 S HN 0.646 nan 8.310 nan 0.000 0.511 26 S N 2.700 118.404 115.700 0.006 0.000 2.561 26 S HA 0.115 4.585 4.470 -0.000 0.000 0.225 26 S C 0.932 175.508 174.600 -0.039 0.000 0.977 26 S CA 0.520 58.711 58.200 -0.016 0.000 0.926 26 S CB -0.034 63.146 63.200 -0.032 0.000 0.769 26 S HN 0.529 nan 8.310 nan 0.000 0.533 27 S N 0.492 116.152 115.700 -0.066 0.000 2.800 27 S HA 0.323 4.793 4.470 -0.000 0.000 0.266 27 S C 0.424 175.000 174.600 -0.039 0.000 1.029 27 S CA -0.563 57.614 58.200 -0.038 0.000 1.302 27 S CB 0.031 63.221 63.200 -0.016 0.000 1.212 27 S HN 0.599 nan 8.310 nan 0.000 0.683 28 N N 0.845 119.508 118.700 -0.061 0.000 2.200 28 N HA 0.280 5.020 4.740 -0.000 0.000 0.224 28 N C 0.901 176.366 175.510 -0.074 0.000 1.179 28 N CA 0.386 53.404 53.050 -0.054 0.000 0.877 28 N CB 1.081 39.544 38.487 -0.039 0.000 1.072 28 N HN 0.387 nan 8.380 nan 0.000 0.519 29 G N 1.434 110.179 108.800 -0.093 0.000 2.175 29 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 29 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 29 G C -0.106 174.713 174.900 -0.135 0.000 0.982 29 G CA -0.032 45.014 45.100 -0.090 0.000 0.641 29 G HN 0.225 nan 8.290 nan 0.000 0.527 30 K N 0.670 120.930 120.400 -0.232 0.000 2.143 30 K HA 0.587 4.907 4.320 -0.000 0.000 0.272 30 K C -0.477 175.856 176.600 -0.445 0.000 1.001 30 K CA -0.239 55.834 56.287 -0.357 0.000 0.915 30 K CB 1.397 33.554 32.500 -0.572 0.000 1.047 30 K HN 0.048 nan 8.250 nan 0.000 0.458 31 T N 2.977 117.335 114.554 -0.326 0.000 2.821 31 T HA 0.285 4.635 4.350 -0.000 0.000 0.307 31 T C -0.717 173.865 174.700 -0.195 0.000 1.034 31 T CA -0.573 61.394 62.100 -0.222 0.000 0.953 31 T CB -0.053 68.809 68.868 -0.009 0.000 0.968 31 T HN 0.240 nan 8.240 nan 0.000 0.462 32 F N 4.359 124.242 119.950 -0.112 0.000 2.652 32 F HA 0.320 4.847 4.527 -0.000 0.000 0.352 32 F C 0.256 175.910 175.800 -0.244 0.000 1.259 32 F CA -1.117 56.808 58.000 -0.125 0.000 1.249 32 F CB 0.000 38.889 39.000 -0.185 0.000 1.628 32 F HN 0.230 nan 8.300 nan 0.000 0.654 33 L N 3.699 124.884 121.223 -0.063 0.000 2.343 33 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 33 L C -1.275 175.568 176.870 -0.044 0.000 0.996 33 L CA -0.249 54.421 54.840 -0.282 0.000 0.831 33 L CB 1.098 42.681 42.059 -0.793 0.000 1.232 33 L HN 0.273 nan 8.230 nan 0.000 0.413 34 N N 4.065 122.808 118.700 0.072 0.000 2.335 34 N HA 0.528 5.268 4.740 -0.000 0.000 0.304 34 N C -1.537 173.984 175.510 0.020 0.000 1.135 34 N CA -0.140 53.023 53.050 0.187 0.000 0.817 34 N CB 1.430 40.097 38.487 0.300 0.000 1.294 34 N HN 0.444 nan 8.380 nan 0.000 0.497 35 W N 1.033 122.444 121.300 0.185 0.000 2.606 35 W HA 0.640 5.300 4.660 -0.000 0.000 0.332 35 W C -0.682 175.933 176.519 0.160 0.000 1.052 35 W CA -0.535 56.930 57.345 0.199 0.000 1.223 35 W CB 0.955 30.529 29.460 0.191 0.000 1.383 35 W HN 0.148 nan 8.180 nan 0.000 0.524 36 L N 3.293 124.786 121.223 0.449 0.000 2.350 36 L HA 0.639 4.979 4.340 -0.000 0.000 0.260 36 L C -1.047 175.938 176.870 0.192 0.000 1.015 36 L CA -1.115 53.878 54.840 0.255 0.000 0.821 36 L CB 1.452 43.645 42.059 0.223 0.000 1.370 36 L HN 0.231 nan 8.230 nan 0.000 0.416 37 L N 1.438 122.642 121.223 -0.030 0.000 2.362 37 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 37 L C -0.784 176.004 176.870 -0.137 0.000 0.998 37 L CA -0.085 54.576 54.840 -0.298 0.000 0.820 37 L CB 1.742 43.478 42.059 -0.539 0.000 1.270 37 L HN 0.716 nan 8.230 nan 0.000 0.415 38 Q N 4.659 124.404 119.800 -0.092 0.000 2.394 38 Q HA 0.483 4.823 4.340 -0.000 0.000 0.259 38 Q C -0.841 175.118 176.000 -0.068 0.000 1.021 38 Q CA -0.583 55.210 55.803 -0.018 0.000 0.805 38 Q CB 0.874 29.691 28.738 0.133 0.000 1.226 38 Q HN 0.691 nan 8.270 nan 0.000 0.476 39 R N 3.563 124.021 120.500 -0.071 0.000 2.560 39 R HA 0.328 4.667 4.340 -0.000 0.000 0.270 39 R C -2.291 173.995 176.300 -0.023 0.000 1.074 39 R CA -1.774 54.294 56.100 -0.053 0.000 1.140 39 R CB 0.077 30.350 30.300 -0.045 0.000 1.073 39 R HN 0.482 nan 8.270 nan 0.000 0.527 40 P HA -0.051 nan 4.420 nan 0.000 0.261 40 P C 0.401 177.700 177.300 -0.003 0.000 1.183 40 P CA 1.055 64.157 63.100 0.003 0.000 0.761 40 P CB 0.457 32.159 31.700 0.004 0.000 0.785 41 G N 1.852 110.654 108.800 0.003 0.000 2.155 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 41 G C 0.044 174.936 174.900 -0.013 0.000 0.983 41 G CA -0.059 45.040 45.100 -0.002 0.000 0.676 41 G HN 0.585 nan 8.290 nan 0.000 0.528 42 Q N -0.183 119.606 119.800 -0.018 0.000 2.306 42 Q HA 0.648 4.988 4.340 -0.000 0.000 0.269 42 Q C 0.128 176.107 176.000 -0.035 0.000 1.053 42 Q CA -0.533 55.253 55.803 -0.028 0.000 0.879 42 Q CB 1.534 30.252 28.738 -0.033 0.000 1.344 42 Q HN 0.266 nan 8.270 nan 0.000 0.464 43 S N 1.791 117.463 115.700 -0.046 0.000 2.593 43 S HA 0.235 4.705 4.470 -0.000 0.000 0.269 43 S C -2.286 172.276 174.600 -0.063 0.000 1.334 43 S CA -0.949 57.214 58.200 -0.063 0.000 1.015 43 S CB -0.102 63.056 63.200 -0.069 0.000 0.912 43 S HN 0.356 nan 8.310 nan 0.000 0.541 44 P HA 0.250 nan 4.420 nan 0.000 0.269 44 P C -0.652 176.609 177.300 -0.066 0.000 1.209 44 P CA -0.066 62.999 63.100 -0.059 0.000 0.776 44 P CB 0.389 32.020 31.700 -0.115 0.000 0.876 45 K N 1.275 121.643 120.400 -0.054 0.000 2.435 45 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 45 K C -0.058 176.508 176.600 -0.057 0.000 0.954 45 K CA -1.085 55.162 56.287 -0.067 0.000 0.820 45 K CB 2.135 34.590 32.500 -0.074 0.000 1.292 45 K HN 0.414 nan 8.250 nan 0.000 0.436 46 R N 1.844 122.303 120.500 -0.069 0.000 2.734 46 R HA 0.164 4.504 4.340 -0.000 0.000 0.266 46 R C -0.178 176.100 176.300 -0.037 0.000 1.044 46 R CA 0.006 56.076 56.100 -0.049 0.000 1.128 46 R CB 0.285 30.531 30.300 -0.090 0.000 1.010 46 R HN 0.619 nan 8.270 nan 0.000 0.461 47 L N 0.726 121.968 121.223 0.031 0.000 2.692 47 L HA 0.392 4.732 4.340 -0.000 0.000 0.175 47 L C 0.010 176.969 176.870 0.148 0.000 1.112 47 L CA -0.326 54.512 54.840 -0.003 0.000 0.908 47 L CB 0.438 42.455 42.059 -0.071 0.000 1.672 47 L HN 0.548 nan 8.230 nan 0.000 0.500 48 I N 0.057 120.796 120.570 0.281 0.000 2.608 48 I HA 0.382 4.551 4.170 -0.000 0.000 0.295 48 I C -1.126 175.256 176.117 0.441 0.000 1.049 48 I CA -0.601 60.922 61.300 0.372 0.000 1.063 48 I CB 1.809 40.078 38.000 0.448 0.000 1.248 48 I HN 0.079 nan 8.210 nan 0.000 0.424 49 Y N 2.744 123.144 120.300 0.168 0.000 2.669 49 Y HA 0.685 5.235 4.550 -0.000 0.000 0.335 49 Y C 0.240 176.229 175.900 0.148 0.000 1.116 49 Y CA -2.029 56.163 58.100 0.154 0.000 1.081 49 Y CB 0.876 39.407 38.460 0.120 0.000 1.297 49 Y HN 0.426 nan 8.280 nan 0.000 0.484 50 L N 1.682 122.959 121.223 0.090 0.000 3.843 50 L HA -0.317 4.023 4.340 -0.000 0.000 0.411 50 L C 1.276 178.132 176.870 -0.023 0.000 1.205 50 L CA 1.186 55.995 54.840 -0.050 0.000 0.945 50 L CB -1.664 40.231 42.059 -0.272 0.000 1.929 50 L HN 1.549 nan 8.230 nan 0.000 0.934 51 G N -0.953 107.873 108.800 0.044 0.000 2.779 51 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.230 51 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.230 51 G C 0.638 175.669 174.900 0.219 0.000 1.243 51 G CA 1.211 46.385 45.100 0.123 0.000 0.769 51 G HN 0.856 nan 8.290 nan 0.000 0.516 52 T N -2.478 112.146 114.554 0.116 0.000 3.144 52 T HA 0.554 4.904 4.350 -0.000 0.000 0.290 52 T C 0.252 174.981 174.700 0.048 0.000 0.966 52 T CA 0.866 63.032 62.100 0.110 0.000 0.907 52 T CB 0.852 69.771 68.868 0.084 0.000 1.152 52 T HN 0.606 nan 8.240 nan 0.000 0.532 53 K N 1.403 121.786 120.400 -0.027 0.000 2.182 53 K HA 0.596 4.916 4.320 -0.000 0.000 0.262 53 K C -0.955 175.690 176.600 0.075 0.000 0.957 53 K CA -1.114 55.120 56.287 -0.089 0.000 0.842 53 K CB 1.353 33.596 32.500 -0.427 0.000 1.099 53 K HN 0.080 nan 8.250 nan 0.000 0.438 54 L N 3.920 125.225 121.223 0.137 0.000 2.410 54 L HA 0.117 4.456 4.340 -0.000 0.000 0.273 54 L C 0.027 177.094 176.870 0.329 0.000 1.144 54 L CA 0.560 55.527 54.840 0.212 0.000 0.863 54 L CB 0.513 42.669 42.059 0.162 0.000 1.140 54 L HN 0.678 nan 8.230 nan 0.000 0.463 55 D N 1.841 122.438 120.400 0.329 0.000 2.398 55 D HA 0.054 4.694 4.640 -0.000 0.000 0.247 55 D C -0.473 175.883 176.300 0.094 0.000 1.227 55 D CA -0.124 54.013 54.000 0.228 0.000 0.980 55 D CB 1.443 42.286 40.800 0.073 0.000 1.106 55 D HN 0.561 nan 8.370 nan 0.000 0.493 56 S N -0.747 114.944 115.700 -0.013 0.000 2.533 56 S HA 0.364 4.834 4.470 -0.000 0.000 0.282 56 S C 1.117 175.722 174.600 0.009 0.000 1.304 56 S CA 0.678 58.880 58.200 0.003 0.000 1.063 56 S CB -0.019 63.152 63.200 -0.048 0.000 0.881 56 S HN 0.645 nan 8.310 nan 0.000 0.493 57 G N 3.041 111.859 108.800 0.031 0.000 2.189 57 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.267 57 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.267 57 G C 0.159 175.087 174.900 0.046 0.000 0.975 57 G CA 0.265 45.384 45.100 0.031 0.000 0.644 57 G HN 0.975 nan 8.290 nan 0.000 0.537 58 V N 1.948 121.900 119.914 0.064 0.000 2.583 58 V HA 0.406 4.525 4.120 -0.000 0.000 0.287 58 V C -1.207 174.982 176.094 0.158 0.000 1.051 58 V CA -1.318 61.032 62.300 0.083 0.000 1.010 58 V CB 1.226 33.086 31.823 0.063 0.000 0.988 58 V HN 0.138 nan 8.190 nan 0.000 0.478 59 P HA 0.032 nan 4.420 nan 0.000 0.264 59 P C 0.129 177.578 177.300 0.249 0.000 1.183 59 P CA -0.034 63.208 63.100 0.236 0.000 0.763 59 P CB 0.329 32.204 31.700 0.292 0.000 0.807 60 D N 2.445 122.922 120.400 0.129 0.000 2.371 60 D HA -0.113 4.527 4.640 -0.000 0.000 0.234 60 D C 1.081 177.400 176.300 0.032 0.000 1.049 60 D CA 0.636 54.693 54.000 0.096 0.000 0.907 60 D CB -0.374 40.461 40.800 0.058 0.000 0.891 60 D HN 0.298 nan 8.370 nan 0.000 0.531 61 R N -0.787 119.687 120.500 -0.044 0.000 2.235 61 R HA 0.072 4.411 4.340 -0.000 0.000 0.213 61 R C -0.013 176.080 176.300 -0.346 0.000 1.059 61 R CA 0.296 56.257 56.100 -0.232 0.000 0.997 61 R CB -0.122 29.947 30.300 -0.385 0.000 0.884 61 R HN 0.175 nan 8.270 nan 0.000 0.462 62 F N 0.306 120.253 119.950 -0.004 0.000 2.411 62 F HA 0.205 4.732 4.527 -0.000 0.000 0.350 62 F C 0.408 176.193 175.800 -0.025 0.000 1.114 62 F CA -0.068 57.916 58.000 -0.025 0.000 1.135 62 F CB 1.622 40.633 39.000 0.018 0.000 1.120 62 F HN -0.296 nan 8.300 nan 0.000 0.495 63 T N 2.406 117.007 114.554 0.079 0.000 2.841 63 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 63 T C 0.064 174.775 174.700 0.019 0.000 0.991 63 T CA -0.859 61.270 62.100 0.047 0.000 0.966 63 T CB 1.502 70.371 68.868 0.002 0.000 0.962 63 T HN 0.797 nan 8.240 nan 0.000 0.438 64 G N 1.714 110.563 108.800 0.082 0.000 2.356 64 G HA2 0.633 4.593 3.960 -0.000 0.000 0.322 64 G HA3 0.633 4.593 3.960 -0.000 0.000 0.322 64 G C -0.379 174.627 174.900 0.177 0.000 1.125 64 G CA -0.552 44.633 45.100 0.143 0.000 0.885 64 G HN 0.836 nan 8.290 nan 0.000 0.467 65 S N 0.191 116.022 115.700 0.219 0.000 2.697 65 S HA 0.973 5.443 4.470 -0.000 0.000 0.289 65 S C 0.082 174.823 174.600 0.235 0.000 1.149 65 S CA -0.053 58.254 58.200 0.177 0.000 0.850 65 S CB 1.788 65.039 63.200 0.086 0.000 1.151 65 S HN 2.510 nan 8.310 nan 0.000 0.491 66 G N -0.065 108.791 108.800 0.094 0.000 2.462 66 G HA2 0.445 4.405 3.960 -0.000 0.000 0.685 66 G HA3 0.445 4.405 3.960 -0.000 0.000 0.685 66 G C -0.506 174.288 174.900 -0.177 0.000 1.295 66 G CA 0.093 45.125 45.100 -0.113 0.000 0.941 66 G HN 2.394 nan 8.290 nan 0.000 0.554 67 S N -1.781 113.614 115.700 -0.509 0.000 2.636 67 S HA 0.933 5.403 4.470 -0.000 0.000 0.266 67 S C 1.224 175.562 174.600 -0.438 0.000 1.147 67 S CA 0.702 58.722 58.200 -0.299 0.000 0.815 67 S CB 1.162 64.307 63.200 -0.091 0.000 1.119 67 S HN 3.108 nan 8.310 nan 0.000 0.470 68 G N 1.434 110.167 108.800 -0.112 0.000 2.846 68 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.317 68 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.317 68 G C 0.918 175.816 174.900 -0.003 0.000 1.210 68 G CA 1.836 46.905 45.100 -0.051 0.000 0.972 68 G HN 2.297 nan 8.290 nan 0.000 0.567 69 T N -2.723 111.761 114.554 -0.118 0.000 2.975 69 T HA 0.462 4.812 4.350 -0.000 0.000 0.261 69 T C -0.083 174.568 174.700 -0.083 0.000 0.984 69 T CA 1.066 63.185 62.100 0.032 0.000 0.911 69 T CB 0.821 69.710 68.868 0.036 0.000 1.127 69 T HN 0.395 nan 8.240 nan 0.000 0.514 70 D N 1.072 121.199 120.400 -0.455 0.000 2.440 70 D HA 0.610 5.250 4.640 -0.000 0.000 0.239 70 D C -1.341 174.652 176.300 -0.511 0.000 1.084 70 D CA -0.376 53.459 54.000 -0.275 0.000 0.843 70 D CB 0.983 41.690 40.800 -0.154 0.000 1.097 70 D HN 0.235 nan 8.370 nan 0.000 0.531 71 F N 0.362 120.404 119.950 0.153 0.000 2.561 71 F HA 0.596 5.123 4.527 -0.000 0.000 0.321 71 F C 0.631 176.663 175.800 0.386 0.000 1.065 71 F CA -0.603 57.553 58.000 0.260 0.000 0.934 71 F CB 2.295 41.453 39.000 0.264 0.000 1.215 71 F HN -0.094 nan 8.300 nan 0.000 0.471 72 T N 2.976 117.847 114.554 0.530 0.000 2.916 72 T HA 0.514 4.864 4.350 -0.000 0.000 0.298 72 T C -1.646 173.061 174.700 0.011 0.000 1.031 72 T CA -0.491 61.778 62.100 0.281 0.000 0.993 72 T CB 1.815 70.750 68.868 0.110 0.000 1.045 72 T HN 0.417 nan 8.240 nan 0.000 0.454 73 L N 3.297 124.220 121.223 -0.499 0.000 2.296 73 L HA 0.641 4.980 4.340 -0.000 0.000 0.286 73 L C -0.635 175.988 176.870 -0.412 0.000 1.023 73 L CA -0.134 54.224 54.840 -0.804 0.000 0.812 73 L CB 0.692 41.743 42.059 -1.679 0.000 1.223 73 L HN 0.478 nan 8.230 nan 0.000 0.421 74 K N 5.858 126.106 120.400 -0.253 0.000 2.259 74 K HA 0.598 4.917 4.320 -0.000 0.000 0.252 74 K C -1.220 175.258 176.600 -0.203 0.000 0.936 74 K CA -0.614 55.557 56.287 -0.194 0.000 0.810 74 K CB 2.130 34.555 32.500 -0.125 0.000 1.143 74 K HN 0.545 nan 8.250 nan 0.000 0.427 75 I N 2.271 122.691 120.570 -0.250 0.000 2.339 75 I HA 0.034 4.204 4.170 -0.000 0.000 0.290 75 I C 1.380 177.341 176.117 -0.260 0.000 0.994 75 I CA -0.270 60.814 61.300 -0.361 0.000 1.191 75 I CB 1.807 39.566 38.000 -0.402 0.000 1.343 75 I HN 0.758 nan 8.210 nan 0.000 0.458 76 S N 5.946 121.497 115.700 -0.249 0.000 2.406 76 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 76 S C 0.791 175.307 174.600 -0.139 0.000 1.020 76 S CA 0.352 58.456 58.200 -0.159 0.000 0.965 76 S CB -0.045 63.078 63.200 -0.128 0.000 0.798 76 S HN 0.793 nan 8.310 nan 0.000 0.488 77 R N 0.165 120.566 120.500 -0.165 0.000 2.518 77 R HA 0.581 4.921 4.340 -0.000 0.000 0.287 77 R C -1.803 174.414 176.300 -0.139 0.000 1.135 77 R CA -0.724 55.301 56.100 -0.125 0.000 0.967 77 R CB 0.933 31.178 30.300 -0.092 0.000 1.212 77 R HN 0.026 nan 8.270 nan 0.000 0.422 78 V N 3.156 123.004 119.914 -0.111 0.000 2.655 78 V HA 0.080 4.200 4.120 -0.000 0.000 0.300 78 V C 0.465 176.527 176.094 -0.054 0.000 1.044 78 V CA 0.359 62.607 62.300 -0.087 0.000 1.095 78 V CB 1.004 32.793 31.823 -0.056 0.000 0.952 78 V HN 0.752 nan 8.190 nan 0.000 0.485 79 E N 2.457 122.638 120.200 -0.030 0.000 2.221 79 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 79 E C 0.815 177.423 176.600 0.014 0.000 0.933 79 E CA -0.318 56.077 56.400 -0.009 0.000 0.809 79 E CB 1.785 31.486 29.700 0.001 0.000 1.190 79 E HN 0.654 nan 8.360 nan 0.000 0.406 80 A N 1.806 124.626 122.820 -0.000 0.000 1.978 80 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 80 A C 1.610 179.206 177.584 0.020 0.000 1.170 80 A CA 1.467 53.503 52.037 -0.002 0.000 0.636 80 A CB -0.343 18.640 19.000 -0.028 0.000 0.810 80 A HN 0.684 nan 8.150 nan 0.000 0.448 81 E N -0.133 120.086 120.200 0.032 0.000 2.516 81 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 81 E C 0.347 177.002 176.600 0.092 0.000 1.069 81 E CA 0.448 56.875 56.400 0.044 0.000 0.876 81 E CB -0.071 29.653 29.700 0.040 0.000 0.843 81 E HN 0.537 nan 8.360 nan 0.000 0.530 82 D N 0.701 121.184 120.400 0.138 0.000 2.363 82 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 82 D C 0.716 177.162 176.300 0.243 0.000 0.994 82 D CA 0.216 54.372 54.000 0.260 0.000 0.890 82 D CB -0.148 40.827 40.800 0.292 0.000 0.906 82 D HN 0.164 nan 8.370 nan 0.000 0.530 83 L N -0.962 120.341 121.223 0.133 0.000 2.467 83 L HA 0.567 4.907 4.340 -0.000 0.000 0.270 83 L C 0.735 177.643 176.870 0.064 0.000 1.205 83 L CA 0.200 55.112 54.840 0.121 0.000 0.828 83 L CB 0.646 42.742 42.059 0.061 0.000 1.101 83 L HN 0.051 nan 8.230 nan 0.000 0.479 84 G N 0.943 109.780 108.800 0.061 0.000 2.339 84 G HA2 0.294 4.254 3.960 -0.000 0.000 0.275 84 G HA3 0.294 4.254 3.960 -0.000 0.000 0.275 84 G C -1.659 173.215 174.900 -0.042 0.000 1.323 84 G CA -0.430 44.650 45.100 -0.033 0.000 0.927 84 G HN 0.758 nan 8.290 nan 0.000 0.486 85 V N 0.906 120.736 119.914 -0.141 0.000 2.384 85 V HA 0.562 4.682 4.120 -0.000 0.000 0.287 85 V C -0.898 174.991 176.094 -0.341 0.000 1.020 85 V CA -0.604 61.584 62.300 -0.187 0.000 0.850 85 V CB 0.951 32.638 31.823 -0.228 0.000 0.987 85 V HN 0.563 nan 8.190 nan 0.000 0.436 86 Y N 4.316 124.532 120.300 -0.141 0.000 2.313 86 Y HA 0.580 5.130 4.550 -0.000 0.000 0.332 86 Y C -0.271 175.607 175.900 -0.036 0.000 1.071 86 Y CA -0.227 57.893 58.100 0.033 0.000 1.169 86 Y CB 1.053 39.606 38.460 0.155 0.000 1.192 86 Y HN 0.526 nan 8.280 nan 0.000 0.487 87 Y N 1.595 122.140 120.300 0.408 0.000 2.446 87 Y HA 0.531 5.081 4.550 -0.000 0.000 0.345 87 Y C 0.102 176.162 175.900 0.268 0.000 0.984 87 Y CA -1.405 56.891 58.100 0.327 0.000 1.058 87 Y CB 1.321 39.942 38.460 0.268 0.000 1.220 87 Y HN 0.712 nan 8.280 nan 0.000 0.455 88 c N -0.064 118.629 118.600 0.155 0.000 2.358 88 c HA 0.794 5.364 4.570 -0.000 0.000 0.354 88 c C -0.914 173.212 174.090 0.060 0.000 1.183 88 c CA -1.085 55.084 56.329 -0.268 0.000 2.150 88 c CB 0.611 42.623 42.510 -0.829 0.000 2.361 88 c HN 0.981 nan 8.230 nan 0.000 0.535 89 W N 2.594 123.707 121.300 -0.312 0.000 3.274 89 W HA 0.586 5.246 4.660 -0.000 0.000 0.327 89 W C -1.397 174.906 176.519 -0.360 0.000 1.172 89 W CA -0.348 56.753 57.345 -0.408 0.000 1.217 89 W CB 1.507 30.660 29.460 -0.512 0.000 1.376 89 W HN 0.950 nan 8.180 nan 0.000 0.507 90 Q N 3.406 122.524 119.800 -1.136 0.000 2.342 90 Q HA 0.762 5.102 4.340 -0.000 0.000 0.267 90 Q C -0.211 174.795 176.000 -1.656 0.000 1.038 90 Q CA -0.585 54.583 55.803 -1.059 0.000 0.832 90 Q CB 2.139 30.576 28.738 -0.502 0.000 1.323 90 Q HN 0.675 nan 8.270 nan 0.000 0.448 91 G N 0.892 108.886 108.800 -1.344 0.000 3.735 91 G HA2 0.118 4.078 3.960 -0.000 0.000 0.283 91 G HA3 0.118 4.078 3.960 -0.000 0.000 0.283 91 G C 0.213 174.899 174.900 -0.357 0.000 1.007 91 G CA 0.027 44.412 45.100 -1.191 0.000 0.821 91 G HN 0.640 nan 8.290 nan 0.000 0.505 92 T N 0.213 114.705 114.554 -0.102 0.000 2.978 92 T HA 0.101 4.451 4.350 -0.000 0.000 0.262 92 T C 0.406 175.014 174.700 -0.153 0.000 1.063 92 T CA 0.608 62.687 62.100 -0.035 0.000 1.140 92 T CB -0.002 68.748 68.868 -0.196 0.000 0.886 92 T HN 0.263 nan 8.240 nan 0.000 0.470 93 H N 0.038 119.195 119.070 0.147 0.000 2.589 93 H HA 0.311 4.867 4.556 -0.000 0.000 0.335 93 H C -0.976 174.400 175.328 0.080 0.000 1.019 93 H CA -1.250 54.872 56.048 0.124 0.000 1.213 93 H CB 0.904 30.682 29.762 0.026 0.000 1.472 93 H HN 0.188 nan 8.280 nan 0.000 0.508 94 F N 6.253 126.189 119.950 -0.023 0.000 2.506 94 F HA 0.238 4.765 4.527 -0.000 0.000 0.351 94 F C -1.822 173.837 175.800 -0.235 0.000 1.136 94 F CA -1.229 56.524 58.000 -0.411 0.000 1.298 94 F CB 0.697 39.528 39.000 -0.283 0.000 1.145 94 F HN 0.331 nan 8.300 nan 0.000 0.593 95 P HA 0.115 nan 4.420 nan 0.000 0.277 95 P C -1.587 175.278 177.300 -0.725 0.000 1.240 95 P CA -0.146 62.161 63.100 -1.322 0.000 0.798 95 P CB 0.465 31.529 31.700 -1.059 0.000 0.979 96 Y N 0.348 120.510 120.300 -0.229 0.000 2.411 96 Y HA 0.380 4.930 4.550 -0.000 0.000 0.333 96 Y C 1.511 177.256 175.900 -0.259 0.000 1.186 96 Y CA -0.028 57.900 58.100 -0.287 0.000 1.381 96 Y CB -0.012 38.350 38.460 -0.163 0.000 1.273 96 Y HN 0.347 nan 8.280 nan 0.000 0.546 97 T N -0.336 114.046 114.554 -0.286 0.000 2.903 97 T HA 0.753 5.103 4.350 -0.000 0.000 0.299 97 T C -1.087 173.453 174.700 -0.266 0.000 1.093 97 T CA -0.984 61.017 62.100 -0.165 0.000 1.002 97 T CB 1.240 70.049 68.868 -0.098 0.000 1.127 97 T HN 0.236 nan 8.240 nan 0.000 0.488 98 F N 0.554 120.553 119.950 0.081 0.000 2.458 98 F HA 0.680 5.207 4.527 -0.000 0.000 0.330 98 F C 1.351 177.211 175.800 0.099 0.000 1.082 98 F CA -0.519 57.558 58.000 0.128 0.000 0.995 98 F CB 1.443 40.507 39.000 0.107 0.000 1.170 98 F HN 1.016 nan 8.300 nan 0.000 0.478 99 G N 0.290 109.279 108.800 0.315 0.000 2.667 99 G HA2 0.341 4.301 3.960 -0.000 0.000 0.250 99 G HA3 0.341 4.301 3.960 -0.000 0.000 0.250 99 G C 0.970 176.081 174.900 0.350 0.000 1.212 99 G CA -0.201 45.049 45.100 0.251 0.000 0.874 99 G HN 0.952 nan 8.290 nan 0.000 0.561 100 G N -1.308 107.636 108.800 0.241 0.000 2.920 100 G HA2 0.495 4.455 3.960 -0.000 0.000 0.208 100 G HA3 0.495 4.455 3.960 -0.000 0.000 0.208 100 G C 0.931 175.945 174.900 0.189 0.000 1.159 100 G CA 0.874 46.108 45.100 0.224 0.000 0.784 100 G HN 1.961 nan 8.290 nan 0.000 0.535 101 G N -1.575 107.286 108.800 0.101 0.000 2.788 101 G HA2 0.135 4.094 3.960 -0.000 0.000 0.686 101 G HA3 0.135 4.094 3.960 -0.000 0.000 0.686 101 G C -0.607 174.258 174.900 -0.057 0.000 1.147 101 G CA -0.392 44.565 45.100 -0.238 0.000 0.755 101 G HN 0.532 nan 8.290 nan 0.000 0.634 102 T N 2.245 116.784 114.554 -0.025 0.000 2.809 102 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 102 T C 0.253 175.007 174.700 0.090 0.000 0.992 102 T CA -0.570 61.574 62.100 0.072 0.000 0.957 102 T CB 1.507 70.459 68.868 0.140 0.000 0.942 102 T HN 0.703 nan 8.240 nan 0.000 0.439 103 K N 3.547 123.990 120.400 0.071 0.000 2.276 103 K HA 0.428 4.748 4.320 -0.000 0.000 0.285 103 K C -0.650 176.031 176.600 0.135 0.000 1.062 103 K CA -0.770 55.574 56.287 0.094 0.000 0.918 103 K CB 0.491 33.030 32.500 0.064 0.000 1.055 103 K HN 0.338 nan 8.250 nan 0.000 0.477 104 L N 5.169 126.512 121.223 0.201 0.000 2.260 104 L HA 0.235 4.575 4.340 -0.000 0.000 0.289 104 L C -0.827 176.136 176.870 0.155 0.000 1.057 104 L CA 0.352 55.302 54.840 0.183 0.000 0.811 104 L CB 0.808 43.034 42.059 0.279 0.000 1.184 104 L HN 0.638 nan 8.230 nan 0.000 0.429 105 E N 5.811 126.093 120.200 0.137 0.000 2.202 105 E HA 0.413 4.763 4.350 -0.000 0.000 0.272 105 E C -0.892 175.790 176.600 0.136 0.000 0.951 105 E CA -0.982 55.514 56.400 0.162 0.000 0.813 105 E CB 2.133 31.958 29.700 0.208 0.000 1.151 105 E HN 0.389 nan 8.360 nan 0.000 0.398 106 I N 2.148 122.789 120.570 0.118 0.000 2.365 106 I HA 0.180 4.349 4.170 -0.000 0.000 0.291 106 I C 0.377 176.536 176.117 0.071 0.000 1.004 106 I CA -0.481 60.855 61.300 0.060 0.000 1.311 106 I CB 0.749 38.746 38.000 -0.005 0.000 1.401 106 I HN 0.421 nan 8.210 nan 0.000 0.491 107 K N 7.327 127.751 120.400 0.040 0.000 2.249 107 K HA 0.484 4.803 4.320 -0.000 0.000 0.280 107 K C -0.223 176.256 176.600 -0.202 0.000 1.033 107 K CA -0.393 55.910 56.287 0.026 0.000 0.946 107 K CB 1.124 33.670 32.500 0.077 0.000 1.005 107 K HN 0.784 nan 8.250 nan 0.000 0.469 108 R N 1.411 121.593 120.500 -0.531 0.000 2.810 108 R HA 0.606 4.946 4.340 -0.000 0.000 0.266 108 R C -1.369 174.721 176.300 -0.350 0.000 1.061 108 R CA -1.104 54.709 56.100 -0.478 0.000 0.943 108 R CB 0.662 30.626 30.300 -0.560 0.000 1.237 108 R HN 0.460 nan 8.270 nan 0.000 0.459 109 A N 0.960 123.684 122.820 -0.160 0.000 2.445 109 A HA 0.227 4.547 4.320 -0.000 0.000 0.242 109 A C -0.607 177.043 177.584 0.110 0.000 1.075 109 A CA -0.220 51.815 52.037 -0.004 0.000 0.777 109 A CB -0.104 18.904 19.000 0.014 0.000 1.013 109 A HN 0.665 nan 8.150 nan 0.000 0.493 110 D N 0.374 120.913 120.400 0.232 0.000 2.472 110 D HA 0.422 5.062 4.640 -0.000 0.000 0.237 110 D C 0.101 176.566 176.300 0.275 0.000 1.141 110 D CA 1.545 55.754 54.000 0.349 0.000 0.875 110 D CB 0.796 41.749 40.800 0.255 0.000 1.192 110 D HN 0.745 nan 8.370 nan 0.000 0.450 111 A N 1.259 124.291 122.820 0.355 0.000 2.375 111 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 111 A C -0.302 177.435 177.584 0.254 0.000 1.066 111 A CA -0.690 51.499 52.037 0.254 0.000 0.722 111 A CB 1.308 20.431 19.000 0.206 0.000 1.206 111 A HN 0.557 nan 8.150 nan 0.000 0.435 112 A N 4.146 127.071 122.820 0.175 0.000 2.407 112 A HA 0.677 4.997 4.320 -0.000 0.000 0.248 112 A C -2.130 175.479 177.584 0.042 0.000 1.082 112 A CA -1.131 50.960 52.037 0.091 0.000 0.785 112 A CB -0.359 18.701 19.000 0.100 0.000 1.020 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 P HA 0.159 nan 4.420 nan 0.000 0.271 113 P C -0.440 176.902 177.300 0.070 0.000 1.218 113 P CA 0.074 63.216 63.100 0.070 0.000 0.780 113 P CB 0.523 32.175 31.700 -0.079 0.000 0.901 114 T N 1.870 116.491 114.554 0.111 0.000 2.743 114 T HA 0.303 4.652 4.350 -0.000 0.000 0.293 114 T C 0.100 174.863 174.700 0.105 0.000 0.945 114 T CA -0.243 61.910 62.100 0.089 0.000 1.030 114 T CB 0.279 69.199 68.868 0.087 0.000 0.912 114 T HN 0.094 nan 8.240 nan 0.000 0.483 115 V N 3.558 123.514 119.914 0.069 0.000 2.459 115 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 115 V C -0.015 176.114 176.094 0.057 0.000 1.029 115 V CA -0.661 61.676 62.300 0.060 0.000 0.874 115 V CB 1.846 33.665 31.823 -0.008 0.000 0.985 115 V HN 0.919 nan 8.190 nan 0.000 0.438 116 S N 4.820 120.584 115.700 0.106 0.000 2.571 116 S HA 0.689 5.159 4.470 -0.000 0.000 0.284 116 S C -0.730 173.821 174.600 -0.082 0.000 1.128 116 S CA -0.396 57.819 58.200 0.026 0.000 0.970 116 S CB 1.896 65.248 63.200 0.255 0.000 1.039 116 S HN 0.687 nan 8.310 nan 0.000 0.485 117 I N 2.690 123.063 120.570 -0.327 0.000 2.530 117 I HA 0.677 4.847 4.170 -0.000 0.000 0.297 117 I C -1.899 173.874 176.117 -0.573 0.000 1.011 117 I CA -1.083 60.108 61.300 -0.183 0.000 1.107 117 I CB 1.073 39.124 38.000 0.084 0.000 1.285 117 I HN 0.574 nan 8.210 nan 0.000 0.436 118 F N 6.697 126.662 119.950 0.025 0.000 2.539 118 F HA 0.529 5.056 4.527 -0.000 0.000 0.318 118 F C -2.331 173.308 175.800 -0.267 0.000 1.135 118 F CA -1.994 55.924 58.000 -0.137 0.000 0.915 118 F CB 1.499 40.446 39.000 -0.087 0.000 1.176 118 F HN 0.249 nan 8.300 nan 0.000 0.440 119 P HA 0.215 nan 4.420 nan 0.000 0.273 119 P C -2.571 174.573 177.300 -0.259 0.000 1.250 119 P CA -1.198 61.569 63.100 -0.554 0.000 0.793 119 P CB 0.052 31.295 31.700 -0.761 0.000 1.011 120 P HA -0.007 nan 4.420 nan 0.000 0.265 120 P C -0.084 177.091 177.300 -0.208 0.000 1.187 120 P CA 0.328 63.220 63.100 -0.346 0.000 0.766 120 P CB 0.041 31.354 31.700 -0.644 0.000 0.820 121 S N 0.869 116.482 115.700 -0.146 0.000 2.585 121 S HA 0.072 4.542 4.470 -0.000 0.000 0.273 121 S C 1.491 176.046 174.600 -0.075 0.000 1.339 121 S CA 0.167 58.313 58.200 -0.090 0.000 1.028 121 S CB 0.389 63.546 63.200 -0.072 0.000 0.906 121 S HN 0.502 nan 8.310 nan 0.000 0.528 122 S N 1.276 116.951 115.700 -0.041 0.000 2.400 122 S HA -0.196 4.273 4.470 -0.000 0.000 0.232 122 S C 1.326 175.910 174.600 -0.027 0.000 1.025 122 S CA 1.291 59.478 58.200 -0.022 0.000 0.993 122 S CB -0.792 62.405 63.200 -0.005 0.000 0.808 122 S HN 0.815 nan 8.310 nan 0.000 0.478 123 E N 1.466 121.646 120.200 -0.033 0.000 2.077 123 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 123 E C 2.267 178.843 176.600 -0.040 0.000 0.989 123 E CA 1.317 57.698 56.400 -0.031 0.000 0.800 123 E CB -0.357 29.324 29.700 -0.031 0.000 0.746 123 E HN 0.748 nan 8.360 nan 0.000 0.452 124 Q N 0.344 120.108 119.800 -0.060 0.000 2.119 124 Q HA -0.120 4.219 4.340 -0.000 0.000 0.201 124 Q C 1.970 177.930 176.000 -0.067 0.000 0.972 124 Q CA 0.930 56.690 55.803 -0.072 0.000 0.847 124 Q CB -0.027 28.649 28.738 -0.104 0.000 0.903 124 Q HN 0.311 nan 8.270 nan 0.000 0.433 125 L N 0.587 121.770 121.223 -0.066 0.000 2.353 125 L HA -0.118 4.222 4.340 -0.000 0.000 0.220 125 L C 2.424 179.289 176.870 -0.009 0.000 1.133 125 L CA 1.386 56.205 54.840 -0.036 0.000 0.798 125 L CB -0.494 41.561 42.059 -0.006 0.000 0.922 125 L HN 0.399 nan 8.230 nan 0.000 0.445 126 T N -4.686 109.861 114.554 -0.013 0.000 3.085 126 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 126 T C 1.819 176.515 174.700 -0.007 0.000 1.127 126 T CA 0.857 62.954 62.100 -0.004 0.000 1.103 126 T CB -0.096 68.769 68.868 -0.005 0.000 0.921 126 T HN 0.343 nan 8.240 nan 0.000 0.510 127 S N -0.111 115.580 115.700 -0.016 0.000 2.548 127 S HA 0.476 4.946 4.470 -0.000 0.000 0.215 127 S C 1.891 176.483 174.600 -0.014 0.000 0.976 127 S CA 0.639 58.828 58.200 -0.017 0.000 0.908 127 S CB -0.488 62.695 63.200 -0.028 0.000 0.781 127 S HN 1.083 nan 8.310 nan 0.000 0.519 128 G N -0.157 108.638 108.800 -0.008 0.000 2.279 128 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.223 128 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.223 128 G C 0.406 175.300 174.900 -0.010 0.000 1.015 128 G CA -0.165 44.933 45.100 -0.004 0.000 0.621 128 G HN 1.227 nan 8.290 nan 0.000 0.506 129 G N -0.562 108.220 108.800 -0.030 0.000 2.537 129 G HA2 0.878 4.838 3.960 -0.000 0.000 0.308 129 G HA3 0.878 4.838 3.960 -0.000 0.000 0.308 129 G C -0.638 174.208 174.900 -0.089 0.000 1.237 129 G CA 0.088 45.159 45.100 -0.048 0.000 0.968 129 G HN 1.678 nan 8.290 nan 0.000 0.481 130 A N 0.305 123.050 122.820 -0.126 0.000 2.442 130 A HA 0.722 5.042 4.320 -0.000 0.000 0.284 130 A C -0.417 177.008 177.584 -0.265 0.000 1.058 130 A CA -0.462 51.425 52.037 -0.251 0.000 0.738 130 A CB 1.355 20.152 19.000 -0.338 0.000 1.242 130 A HN 0.776 nan 8.150 nan 0.000 0.421 131 S N 1.009 116.546 115.700 -0.271 0.000 2.454 131 S HA 0.605 5.074 4.470 -0.000 0.000 0.306 131 S C -0.189 174.258 174.600 -0.255 0.000 1.100 131 S CA -0.527 57.529 58.200 -0.241 0.000 1.087 131 S CB 1.490 64.583 63.200 -0.178 0.000 1.019 131 S HN 0.675 nan 8.310 nan 0.000 0.480 132 V N 3.679 123.439 119.914 -0.257 0.000 2.398 132 V HA 0.518 4.638 4.120 -0.000 0.000 0.286 132 V C -0.237 175.852 176.094 -0.008 0.000 1.026 132 V CA -0.657 61.577 62.300 -0.110 0.000 0.868 132 V CB 1.363 33.138 31.823 -0.079 0.000 0.982 132 V HN 0.654 nan 8.190 nan 0.000 0.443 133 V N 3.707 123.716 119.914 0.158 0.000 2.555 133 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 133 V C -0.322 175.902 176.094 0.217 0.000 1.038 133 V CA -0.478 61.873 62.300 0.085 0.000 0.887 133 V CB 1.919 33.621 31.823 -0.203 0.000 0.991 133 V HN 1.018 nan 8.190 nan 0.000 0.434 134 c N 5.955 124.624 118.600 0.115 0.000 2.369 134 c HA 0.755 5.324 4.570 -0.000 0.000 0.322 134 c C -0.758 173.246 174.090 -0.143 0.000 1.258 134 c CA -0.690 55.634 56.329 -0.008 0.000 1.487 134 c CB -0.122 42.293 42.510 -0.158 0.000 2.165 134 c HN 0.683 nan 8.230 nan 0.000 0.483 135 F N 5.591 125.667 119.950 0.210 0.000 2.421 135 F HA 0.666 5.193 4.527 -0.000 0.000 0.337 135 F C -0.036 175.830 175.800 0.110 0.000 1.105 135 F CA -0.869 57.222 58.000 0.152 0.000 1.049 135 F CB 1.241 40.347 39.000 0.177 0.000 1.139 135 F HN 0.239 nan 8.300 nan 0.000 0.479 136 L N 4.542 125.955 121.223 0.317 0.000 2.337 136 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 136 L C -0.674 176.443 176.870 0.412 0.000 1.018 136 L CA -0.291 54.697 54.840 0.246 0.000 0.876 136 L CB 0.338 42.457 42.059 0.100 0.000 1.236 136 L HN 0.448 nan 8.230 nan 0.000 0.436 137 N N 1.849 120.741 118.700 0.319 0.000 2.319 137 N HA 0.406 5.146 4.740 -0.000 0.000 0.305 137 N C -0.338 175.291 175.510 0.199 0.000 1.103 137 N CA -0.839 52.348 53.050 0.229 0.000 0.815 137 N CB 1.407 39.962 38.487 0.115 0.000 1.288 137 N HN 0.366 nan 8.380 nan 0.000 0.493 138 N N -0.276 118.455 118.700 0.053 0.000 2.726 138 N HA -0.203 4.536 4.740 -0.000 0.000 0.253 138 N C -1.295 174.259 175.510 0.073 0.000 1.059 138 N CA 0.623 53.671 53.050 -0.003 0.000 0.701 138 N CB -1.634 36.864 38.487 0.017 0.000 0.899 138 N HN 0.471 nan 8.380 nan 0.000 0.548 139 F N -1.888 118.115 119.950 0.087 0.000 2.541 139 F HA 0.860 5.387 4.527 -0.000 0.000 0.331 139 F C -0.258 175.709 175.800 0.277 0.000 1.057 139 F CA -1.499 56.521 58.000 0.033 0.000 0.975 139 F CB 1.269 40.102 39.000 -0.278 0.000 1.246 139 F HN 0.025 nan 8.300 nan 0.000 0.484 140 Y N 1.968 122.523 120.300 0.424 0.000 2.480 140 Y HA 0.481 5.031 4.550 -0.000 0.000 0.329 140 Y C -2.960 173.283 175.900 0.571 0.000 1.127 140 Y CA -2.243 56.138 58.100 0.467 0.000 1.037 140 Y CB 2.356 40.980 38.460 0.273 0.000 1.320 140 Y HN 0.534 nan 8.280 nan 0.000 0.446 141 P HA 0.124 nan 4.420 nan 0.000 0.277 141 P C -0.450 176.838 177.300 -0.021 0.000 1.276 141 P CA -0.085 62.623 63.100 -0.654 0.000 0.788 141 P CB 1.035 32.404 31.700 -0.551 0.000 1.114 142 K N -0.932 119.258 120.400 -0.351 0.000 2.366 142 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 142 K C 0.046 176.685 176.600 0.065 0.000 1.044 142 K CA 0.616 56.701 56.287 -0.336 0.000 0.973 142 K CB -0.266 31.529 32.500 -1.174 0.000 0.767 142 K HN 0.274 nan 8.250 nan 0.000 0.475 143 D N 1.573 121.959 120.400 -0.023 0.000 2.350 143 D HA 0.256 4.896 4.640 -0.000 0.000 0.249 143 D C -0.362 175.978 176.300 0.066 0.000 1.119 143 D CA 0.208 54.205 54.000 -0.005 0.000 0.886 143 D CB 1.521 42.276 40.800 -0.076 0.000 1.195 143 D HN 0.199 nan 8.370 nan 0.000 0.437 144 I N 0.974 121.567 120.570 0.039 0.000 2.947 144 I HA 0.188 4.358 4.170 -0.000 0.000 0.301 144 I C -1.694 174.432 176.117 0.014 0.000 1.453 144 I CA -0.646 60.633 61.300 -0.035 0.000 0.984 144 I CB 2.370 40.153 38.000 -0.361 0.000 1.333 144 I HN 0.252 nan 8.210 nan 0.000 0.475 145 N N 3.703 122.391 118.700 -0.020 0.000 2.258 145 N HA 0.669 5.409 4.740 -0.000 0.000 0.299 145 N C -1.795 173.698 175.510 -0.028 0.000 1.047 145 N CA -0.594 52.462 53.050 0.011 0.000 0.814 145 N CB 3.049 41.537 38.487 0.002 0.000 1.413 145 N HN 0.249 nan 8.380 nan 0.000 0.478 146 V N 1.653 121.560 119.914 -0.012 0.000 2.680 146 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 146 V C -1.164 174.882 176.094 -0.080 0.000 1.052 146 V CA -0.444 61.796 62.300 -0.100 0.000 0.908 146 V CB 1.656 33.398 31.823 -0.136 0.000 1.001 146 V HN 0.638 nan 8.190 nan 0.000 0.431 147 K N 5.349 125.654 120.400 -0.157 0.000 2.443 147 K HA 0.459 4.779 4.320 -0.000 0.000 0.252 147 K C -1.936 174.559 176.600 -0.174 0.000 0.933 147 K CA -0.623 55.620 56.287 -0.074 0.000 0.792 147 K CB 1.563 34.041 32.500 -0.035 0.000 1.185 147 K HN 0.715 nan 8.250 nan 0.000 0.425 148 W N 3.183 124.481 121.300 -0.003 0.000 2.496 148 W HA 0.434 5.094 4.660 -0.000 0.000 0.327 148 W C -0.327 176.178 176.519 -0.024 0.000 1.086 148 W CA -0.498 56.846 57.345 -0.002 0.000 1.222 148 W CB 1.616 31.084 29.460 0.013 0.000 1.304 148 W HN 0.326 nan 8.180 nan 0.000 0.547 149 K N 3.442 123.979 120.400 0.228 0.000 2.427 149 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 149 K C -1.091 175.508 176.600 -0.002 0.000 0.931 149 K CA -0.741 55.588 56.287 0.070 0.000 0.793 149 K CB 2.219 34.714 32.500 -0.010 0.000 1.211 149 K HN 0.324 nan 8.250 nan 0.000 0.426 150 I N 2.512 123.001 120.570 -0.135 0.000 2.389 150 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 150 I C -0.511 175.401 176.117 -0.341 0.000 0.999 150 I CA -0.522 60.547 61.300 -0.386 0.000 1.129 150 I CB 1.665 39.392 38.000 -0.455 0.000 1.288 150 I HN 0.685 nan 8.210 nan 0.000 0.444 151 D N 5.284 125.469 120.400 -0.357 0.000 2.737 151 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 151 D C 1.197 177.420 176.300 -0.129 0.000 1.155 151 D CA 1.726 55.607 54.000 -0.199 0.000 0.667 151 D CB -0.868 39.874 40.800 -0.096 0.000 1.060 151 D HN 1.149 nan 8.370 nan 0.000 0.427 152 G N -1.557 107.166 108.800 -0.128 0.000 2.184 152 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 152 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 152 G C 0.370 175.231 174.900 -0.065 0.000 0.975 152 G CA 0.600 45.650 45.100 -0.083 0.000 0.642 152 G HN 0.595 nan 8.290 nan 0.000 0.536 153 S N 0.151 115.805 115.700 -0.077 0.000 2.489 153 S HA 0.508 4.978 4.470 -0.000 0.000 0.291 153 S C 0.102 174.680 174.600 -0.037 0.000 1.151 153 S CA -0.529 57.639 58.200 -0.053 0.000 1.082 153 S CB 2.104 65.269 63.200 -0.058 0.000 1.019 153 S HN 0.504 nan 8.310 nan 0.000 0.492 154 E N 1.537 121.731 120.200 -0.010 0.000 2.414 154 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 154 E C -0.185 176.430 176.600 0.025 0.000 1.000 154 E CA -0.184 56.230 56.400 0.022 0.000 0.914 154 E CB 0.455 30.169 29.700 0.022 0.000 0.948 154 E HN 0.317 nan 8.360 nan 0.000 0.444 155 R N 2.911 123.450 120.500 0.065 0.000 2.337 155 R HA 0.100 4.440 4.340 -0.000 0.000 0.319 155 R C 0.083 176.427 176.300 0.074 0.000 0.954 155 R CA -0.112 56.015 56.100 0.046 0.000 0.840 155 R CB 0.729 31.047 30.300 0.031 0.000 1.164 155 R HN 0.678 nan 8.270 nan 0.000 0.472 156 Q N 1.768 121.596 119.800 0.046 0.000 2.350 156 Q HA 0.256 4.595 4.340 -0.000 0.000 0.225 156 Q C -0.309 175.710 176.000 0.030 0.000 0.878 156 Q CA -0.082 55.758 55.803 0.061 0.000 0.935 156 Q CB 0.523 29.296 28.738 0.058 0.000 1.099 156 Q HN 0.455 nan 8.270 nan 0.000 0.527 157 N N 0.831 119.533 118.700 0.004 0.000 2.509 157 N HA 0.296 5.035 4.740 -0.000 0.000 0.287 157 N C 0.192 175.674 175.510 -0.047 0.000 1.121 157 N CA 0.531 53.574 53.050 -0.011 0.000 0.977 157 N CB 1.321 39.803 38.487 -0.007 0.000 1.167 157 N HN 0.387 nan 8.380 nan 0.000 0.476 158 G N 0.139 108.909 108.800 -0.050 0.000 2.143 158 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 158 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 158 G C -0.151 174.668 174.900 -0.134 0.000 0.981 158 G CA -0.207 44.841 45.100 -0.087 0.000 0.665 158 G HN 0.424 nan 8.290 nan 0.000 0.528 159 V N 1.185 121.042 119.914 -0.096 0.000 2.439 159 V HA 0.719 4.839 4.120 -0.000 0.000 0.282 159 V C 0.528 176.607 176.094 -0.024 0.000 1.039 159 V CA -0.424 61.820 62.300 -0.093 0.000 0.913 159 V CB 1.660 33.495 31.823 0.019 0.000 0.983 159 V HN 0.307 nan 8.190 nan 0.000 0.460 160 L N 5.212 126.414 121.223 -0.036 0.000 2.409 160 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 160 L C -0.426 176.402 176.870 -0.069 0.000 0.980 160 L CA -0.362 54.462 54.840 -0.027 0.000 0.826 160 L CB 2.013 44.051 42.059 -0.035 0.000 1.268 160 L HN 0.641 nan 8.230 nan 0.000 0.407 161 N N 1.082 119.698 118.700 -0.138 0.000 2.384 161 N HA 0.678 5.418 4.740 -0.000 0.000 0.301 161 N C -1.147 173.964 175.510 -0.665 0.000 1.133 161 N CA -0.573 52.214 53.050 -0.439 0.000 0.853 161 N CB 2.243 40.365 38.487 -0.609 0.000 1.241 161 N HN 0.413 nan 8.380 nan 0.000 0.502 162 S N 0.583 115.805 115.700 -0.796 0.000 2.541 162 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 162 S C -2.009 172.290 174.600 -0.503 0.000 1.133 162 S CA -0.682 57.223 58.200 -0.491 0.000 0.876 162 S CB 0.882 64.008 63.200 -0.124 0.000 1.105 162 S HN 0.512 nan 8.310 nan 0.000 0.470 163 W N 3.017 124.395 121.300 0.130 0.000 2.785 163 W HA 0.337 4.997 4.660 -0.000 0.000 0.333 163 W C 0.242 176.837 176.519 0.126 0.000 1.062 163 W CA -0.782 56.654 57.345 0.151 0.000 1.233 163 W CB 1.603 31.151 29.460 0.147 0.000 1.413 163 W HN 0.817 nan 8.180 nan 0.000 0.489 164 T N -1.093 113.649 114.554 0.314 0.000 2.828 164 T HA 0.165 4.515 4.350 -0.000 0.000 0.290 164 T C 0.189 175.033 174.700 0.240 0.000 1.019 164 T CA -0.533 61.691 62.100 0.207 0.000 1.031 164 T CB 1.482 70.413 68.868 0.105 0.000 1.001 164 T HN 0.201 nan 8.240 nan 0.000 0.531 165 D N 0.673 121.164 120.400 0.152 0.000 2.371 165 D HA 0.083 4.723 4.640 -0.000 0.000 0.242 165 D C 0.436 176.747 176.300 0.019 0.000 1.218 165 D CA -0.246 53.836 54.000 0.138 0.000 0.945 165 D CB 0.487 41.335 40.800 0.080 0.000 1.137 165 D HN 0.676 nan 8.370 nan 0.000 0.464 166 Q N 0.622 120.373 119.800 -0.082 0.000 2.315 166 Q HA -0.049 4.290 4.340 -0.000 0.000 0.289 166 Q C -0.509 175.342 176.000 -0.248 0.000 1.044 166 Q CA 0.044 55.570 55.803 -0.462 0.000 0.920 166 Q CB 0.628 29.101 28.738 -0.442 0.000 1.214 166 Q HN 0.250 nan 8.270 nan 0.000 0.392 167 D N 1.165 121.397 120.400 -0.280 0.000 2.312 167 D HA 0.031 4.671 4.640 -0.000 0.000 0.252 167 D C 0.378 176.602 176.300 -0.126 0.000 1.150 167 D CA 0.014 53.919 54.000 -0.158 0.000 0.870 167 D CB 1.196 41.910 40.800 -0.144 0.000 1.153 167 D HN 0.613 nan 8.370 nan 0.000 0.457 168 S N 2.974 118.626 115.700 -0.079 0.000 2.515 168 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 168 S C 1.542 176.107 174.600 -0.057 0.000 0.987 168 S CA 0.559 58.724 58.200 -0.059 0.000 0.936 168 S CB -0.014 63.168 63.200 -0.029 0.000 0.766 168 S HN 0.605 nan 8.310 nan 0.000 0.528 169 K N 2.684 123.047 120.400 -0.062 0.000 2.186 169 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 169 K C 1.056 177.621 176.600 -0.059 0.000 1.052 169 K CA 1.557 57.813 56.287 -0.052 0.000 0.965 169 K CB -0.062 32.410 32.500 -0.046 0.000 0.746 169 K HN 0.418 nan 8.250 nan 0.000 0.457 170 D N -1.227 119.126 120.400 -0.078 0.000 2.539 170 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 170 D C -0.464 175.768 176.300 -0.114 0.000 1.256 170 D CA -0.006 53.946 54.000 -0.081 0.000 0.810 170 D CB 0.338 41.101 40.800 -0.062 0.000 1.090 170 D HN 0.091 nan 8.370 nan 0.000 0.519 171 S N -0.550 115.067 115.700 -0.139 0.000 3.445 171 S HA -0.183 4.287 4.470 -0.000 0.000 0.319 171 S C 0.635 175.109 174.600 -0.210 0.000 1.209 171 S CA 1.218 59.309 58.200 -0.181 0.000 0.934 171 S CB -2.493 60.598 63.200 -0.181 0.000 0.999 171 S HN 0.882 nan 8.310 nan 0.000 0.582 172 T N -1.626 112.801 114.554 -0.212 0.000 2.910 172 T HA 0.764 5.114 4.350 -0.000 0.000 0.279 172 T C -0.323 174.081 174.700 -0.493 0.000 0.989 172 T CA -0.645 61.341 62.100 -0.190 0.000 0.968 172 T CB 1.013 69.825 68.868 -0.094 0.000 1.135 172 T HN 0.161 nan 8.240 nan 0.000 0.562 173 Y N -0.838 119.263 120.300 -0.331 0.000 2.562 173 Y HA 0.679 5.229 4.550 -0.000 0.000 0.343 173 Y C 0.430 175.848 175.900 -0.804 0.000 1.025 173 Y CA -0.795 56.997 58.100 -0.513 0.000 1.082 173 Y CB 2.686 40.786 38.460 -0.600 0.000 1.264 173 Y HN 0.796 nan 8.280 nan 0.000 0.478 174 S N 2.251 117.830 115.700 -0.201 0.000 2.627 174 S HA 0.707 5.177 4.470 -0.000 0.000 0.283 174 S C -1.408 173.370 174.600 0.298 0.000 1.127 174 S CA -0.927 57.285 58.200 0.021 0.000 0.863 174 S CB 2.128 65.355 63.200 0.044 0.000 1.121 174 S HN 0.651 nan 8.310 nan 0.000 0.479 175 M N 1.819 121.660 119.600 0.402 0.000 2.433 175 M HA 0.600 5.080 4.480 -0.000 0.000 0.290 175 M C -1.546 174.845 176.300 0.151 0.000 1.173 175 M CA -0.307 55.110 55.300 0.196 0.000 0.905 175 M CB 2.097 34.838 32.600 0.234 0.000 1.692 175 M HN 0.626 nan 8.290 nan 0.000 0.462 176 S N 1.971 117.672 115.700 0.002 0.000 2.473 176 S HA 0.682 5.152 4.470 -0.000 0.000 0.307 176 S C -1.333 173.205 174.600 -0.103 0.000 1.094 176 S CA -0.445 57.784 58.200 0.049 0.000 1.070 176 S CB 1.713 64.999 63.200 0.143 0.000 1.019 176 S HN 0.720 nan 8.310 nan 0.000 0.480 177 S N 2.931 118.612 115.700 -0.030 0.000 2.502 177 S HA 0.722 5.192 4.470 -0.000 0.000 0.304 177 S C -1.032 173.683 174.600 0.191 0.000 1.097 177 S CA -0.378 57.879 58.200 0.096 0.000 1.045 177 S CB 1.243 64.589 63.200 0.244 0.000 1.019 177 S HN 0.738 nan 8.310 nan 0.000 0.481 178 T N 4.802 119.392 114.554 0.061 0.000 2.812 178 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 178 T C -1.101 173.428 174.700 -0.285 0.000 0.990 178 T CA -0.427 61.623 62.100 -0.083 0.000 0.960 178 T CB 1.157 69.959 68.868 -0.110 0.000 0.948 178 T HN 0.541 nan 8.240 nan 0.000 0.438 179 L N 3.771 124.612 121.223 -0.637 0.000 2.287 179 L HA 0.654 4.994 4.340 -0.000 0.000 0.287 179 L C -0.398 176.211 176.870 -0.434 0.000 1.022 179 L CA 0.212 54.589 54.840 -0.772 0.000 0.814 179 L CB 1.116 42.297 42.059 -1.463 0.000 1.217 179 L HN 0.572 nan 8.230 nan 0.000 0.420 180 T N 6.527 120.914 114.554 -0.278 0.000 2.779 180 T HA 0.686 5.035 4.350 -0.000 0.000 0.280 180 T C -0.291 174.331 174.700 -0.130 0.000 0.987 180 T CA -0.326 61.663 62.100 -0.185 0.000 0.966 180 T CB 0.950 69.737 68.868 -0.136 0.000 0.933 180 T HN 0.490 nan 8.240 nan 0.000 0.442 181 L N 1.706 122.873 121.223 -0.094 0.000 2.257 181 L HA 0.667 5.007 4.340 -0.000 0.000 0.257 181 L C 0.894 177.761 176.870 -0.005 0.000 1.033 181 L CA -1.407 53.420 54.840 -0.022 0.000 0.835 181 L CB 1.785 43.877 42.059 0.055 0.000 1.398 181 L HN 0.636 nan 8.230 nan 0.000 0.429 182 T N -3.053 111.520 114.554 0.032 0.000 2.868 182 T HA 0.095 4.445 4.350 -0.000 0.000 0.292 182 T C 0.876 175.621 174.700 0.076 0.000 1.028 182 T CA -0.521 61.600 62.100 0.036 0.000 1.059 182 T CB 1.280 70.172 68.868 0.041 0.000 0.991 182 T HN 0.689 nan 8.240 nan 0.000 0.531 183 K N 0.709 121.144 120.400 0.057 0.000 2.063 183 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 183 K C 1.251 177.940 176.600 0.148 0.000 1.048 183 K CA 1.971 58.315 56.287 0.094 0.000 0.928 183 K CB -0.562 31.971 32.500 0.055 0.000 0.713 183 K HN 0.664 nan 8.250 nan 0.000 0.442 184 D N 0.744 121.203 120.400 0.099 0.000 2.117 184 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 184 D C 1.852 178.218 176.300 0.110 0.000 0.987 184 D CA 1.005 55.057 54.000 0.086 0.000 0.829 184 D CB -0.063 40.769 40.800 0.053 0.000 0.961 184 D HN 0.438 nan 8.370 nan 0.000 0.460 185 E N -0.847 119.437 120.200 0.139 0.000 2.106 185 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 185 E C 1.980 178.760 176.600 0.300 0.000 0.984 185 E CA 0.463 56.981 56.400 0.197 0.000 0.806 185 E CB -0.079 29.731 29.700 0.184 0.000 0.750 185 E HN 0.315 nan 8.360 nan 0.000 0.458 186 Y N 1.722 122.119 120.300 0.162 0.000 2.145 186 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 186 Y C 1.923 177.958 175.900 0.225 0.000 1.145 186 Y CA 1.765 59.986 58.100 0.201 0.000 1.148 186 Y CB 0.071 38.549 38.460 0.031 0.000 0.981 186 Y HN 0.008 nan 8.280 nan 0.000 0.507 187 E N 0.319 120.577 120.200 0.096 0.000 2.347 187 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 187 E C 2.178 178.744 176.600 -0.056 0.000 1.008 187 E CA 0.841 57.230 56.400 -0.018 0.000 0.852 187 E CB -0.283 29.462 29.700 0.076 0.000 0.783 187 E HN 0.559 nan 8.360 nan 0.000 0.505 188 R N 0.200 120.673 120.500 -0.046 0.000 2.115 188 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 188 R C 0.914 177.030 176.300 -0.308 0.000 1.100 188 R CA 0.809 56.802 56.100 -0.179 0.000 0.980 188 R CB 0.215 30.376 30.300 -0.232 0.000 0.875 188 R HN 0.141 nan 8.270 nan 0.000 0.445 189 H N -1.172 117.859 119.070 -0.064 0.000 2.559 189 H HA 0.192 4.748 4.556 -0.000 0.000 0.343 189 H C 0.026 175.258 175.328 -0.161 0.000 1.209 189 H CA -0.392 55.575 56.048 -0.134 0.000 1.287 189 H CB 1.791 31.433 29.762 -0.199 0.000 1.650 189 H HN 0.139 nan 8.280 nan 0.000 0.567 190 N N -0.462 118.176 118.700 -0.104 0.000 2.646 190 N HA -0.046 4.694 4.740 -0.000 0.000 0.214 190 N C -0.206 175.197 175.510 -0.179 0.000 1.042 190 N CA 0.077 53.069 53.050 -0.097 0.000 0.925 190 N CB 0.520 38.959 38.487 -0.079 0.000 1.383 190 N HN 0.449 nan 8.380 nan 0.000 0.439 191 S N -0.302 115.167 115.700 -0.385 0.000 2.472 191 S HA 0.529 4.999 4.470 -0.000 0.000 0.303 191 S C -1.399 172.754 174.600 -0.744 0.000 1.099 191 S CA -0.692 57.267 58.200 -0.401 0.000 1.077 191 S CB 0.888 63.949 63.200 -0.232 0.000 1.031 191 S HN 0.136 nan 8.310 nan 0.000 0.487 192 Y N 0.654 120.670 120.300 -0.475 0.000 2.391 192 Y HA 0.603 5.153 4.550 -0.000 0.000 0.341 192 Y C 0.296 176.062 175.900 -0.223 0.000 0.965 192 Y CA -0.592 57.293 58.100 -0.359 0.000 1.067 192 Y CB 2.792 40.892 38.460 -0.601 0.000 1.199 192 Y HN 0.744 nan 8.280 nan 0.000 0.450 193 T N 2.320 116.933 114.554 0.100 0.000 2.916 193 T HA 0.332 4.682 4.350 -0.000 0.000 0.298 193 T C -1.521 173.106 174.700 -0.122 0.000 1.031 193 T CA -0.576 61.519 62.100 -0.009 0.000 0.993 193 T CB 1.219 70.055 68.868 -0.054 0.000 1.045 193 T HN 0.746 nan 8.240 nan 0.000 0.454 194 c N 3.884 122.292 118.600 -0.320 0.000 2.298 194 c HA 0.645 5.215 4.570 -0.000 0.000 0.323 194 c C -0.451 173.425 174.090 -0.358 0.000 1.284 194 c CA -0.388 55.553 56.329 -0.646 0.000 1.577 194 c CB -0.524 41.511 42.510 -0.791 0.000 2.249 194 c HN 0.934 nan 8.230 nan 0.000 0.497 195 E N 3.907 123.908 120.200 -0.331 0.000 2.191 195 E HA 0.596 4.946 4.350 -0.000 0.000 0.263 195 E C -0.730 175.760 176.600 -0.183 0.000 0.881 195 E CA -0.265 56.017 56.400 -0.196 0.000 0.757 195 E CB 1.920 31.541 29.700 -0.133 0.000 1.147 195 E HN 0.833 nan 8.360 nan 0.000 0.414 196 A N 2.460 125.194 122.820 -0.143 0.000 2.303 196 A HA 0.557 4.877 4.320 -0.000 0.000 0.320 196 A C -0.144 177.392 177.584 -0.081 0.000 1.192 196 A CA -0.672 51.288 52.037 -0.129 0.000 0.821 196 A CB 0.832 19.746 19.000 -0.143 0.000 1.188 196 A HN 0.541 nan 8.150 nan 0.000 0.492 197 T N 0.260 114.775 114.554 -0.065 0.000 2.792 197 T HA 0.693 5.043 4.350 -0.000 0.000 0.280 197 T C -0.646 174.058 174.700 0.006 0.000 0.990 197 T CA -0.478 61.606 62.100 -0.027 0.000 0.960 197 T CB 0.974 69.823 68.868 -0.030 0.000 0.939 197 T HN 0.795 nan 8.240 nan 0.000 0.439 198 H N 1.993 121.004 119.070 -0.098 0.000 3.008 198 H HA 0.350 4.906 4.556 -0.000 0.000 0.354 198 H C 0.253 175.554 175.328 -0.045 0.000 1.252 198 H CA -0.788 55.200 56.048 -0.100 0.000 1.117 198 H CB 2.464 32.145 29.762 -0.135 0.000 1.857 198 H HN 0.810 nan 8.280 nan 0.000 0.547 199 K N 0.551 120.613 120.400 -0.564 0.000 2.487 199 K HA -0.017 4.303 4.320 -0.000 0.000 0.192 199 K C 0.787 177.318 176.600 -0.114 0.000 1.027 199 K CA 1.259 57.378 56.287 -0.280 0.000 1.054 199 K CB 0.058 32.359 32.500 -0.330 0.000 0.824 199 K HN 0.498 nan 8.250 nan 0.000 0.510 200 T N -2.383 112.181 114.554 0.018 0.000 3.072 200 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 200 T C 0.771 175.521 174.700 0.083 0.000 1.127 200 T CA 0.118 62.295 62.100 0.128 0.000 1.107 200 T CB 0.087 69.126 68.868 0.284 0.000 0.910 200 T HN 0.102 nan 8.240 nan 0.000 0.513 201 S N -0.901 114.835 115.700 0.060 0.000 2.556 201 S HA 0.502 4.972 4.470 -0.000 0.000 0.271 201 S C 0.725 175.333 174.600 0.013 0.000 1.135 201 S CA -0.232 57.991 58.200 0.037 0.000 0.858 201 S CB 1.884 65.109 63.200 0.043 0.000 1.114 201 S HN 0.212 nan 8.310 nan 0.000 0.468 202 T N 1.162 115.719 114.554 0.006 0.000 3.054 202 T HA 0.273 4.623 4.350 -0.000 0.000 0.259 202 T C 0.437 175.133 174.700 -0.006 0.000 1.092 202 T CA 0.697 62.795 62.100 -0.004 0.000 1.121 202 T CB -0.062 68.804 68.868 -0.003 0.000 0.912 202 T HN 0.376 nan 8.240 nan 0.000 0.489 203 S N 2.495 118.193 115.700 -0.003 0.000 2.578 203 S HA 0.638 5.108 4.470 -0.000 0.000 0.301 203 S C -2.612 171.982 174.600 -0.010 0.000 1.091 203 S CA -1.160 57.035 58.200 -0.009 0.000 1.032 203 S CB 1.714 64.909 63.200 -0.008 0.000 1.064 203 S HN 0.342 nan 8.310 nan 0.000 0.508 204 P HA 0.238 nan 4.420 nan 0.000 0.272 204 P C -0.786 176.496 177.300 -0.030 0.000 1.223 204 P CA -0.233 62.849 63.100 -0.030 0.000 0.784 204 P CB 0.318 31.991 31.700 -0.045 0.000 0.923 205 I N 1.306 121.854 120.570 -0.037 0.000 2.416 205 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 205 I C 0.075 176.156 176.117 -0.060 0.000 1.051 205 I CA -0.509 60.769 61.300 -0.037 0.000 1.375 205 I CB 0.888 38.868 38.000 -0.033 0.000 1.407 205 I HN -0.026 nan 8.210 nan 0.000 0.516 206 V N 7.261 127.145 119.914 -0.051 0.000 2.448 206 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 206 V C -0.127 175.935 176.094 -0.054 0.000 1.025 206 V CA -0.814 61.447 62.300 -0.065 0.000 0.859 206 V CB 1.680 33.471 31.823 -0.053 0.000 0.988 206 V HN 0.552 nan 8.190 nan 0.000 0.431 207 K N 2.837 123.197 120.400 -0.068 0.000 2.345 207 K HA 0.776 5.096 4.320 -0.000 0.000 0.255 207 K C -0.849 175.743 176.600 -0.013 0.000 0.934 207 K CA -0.388 55.877 56.287 -0.036 0.000 0.801 207 K CB 2.301 34.775 32.500 -0.043 0.000 1.137 207 K HN 0.686 nan 8.250 nan 0.000 0.424 208 S N 1.589 117.307 115.700 0.030 0.000 2.627 208 S HA 0.789 5.259 4.470 -0.000 0.000 0.283 208 S C -1.031 173.667 174.600 0.164 0.000 1.127 208 S CA -0.857 57.368 58.200 0.041 0.000 0.863 208 S CB 1.164 64.351 63.200 -0.022 0.000 1.121 208 S HN 0.521 nan 8.310 nan 0.000 0.479 209 F N -0.727 119.284 119.950 0.101 0.000 2.662 209 F HA 0.699 5.226 4.527 -0.000 0.000 0.312 209 F C -1.172 174.717 175.800 0.149 0.000 1.113 209 F CA -1.052 57.009 58.000 0.102 0.000 0.951 209 F CB 0.977 40.034 39.000 0.095 0.000 1.344 209 F HN 0.308 nan 8.300 nan 0.000 0.462 210 N N 1.699 120.557 118.700 0.264 0.000 2.430 210 N HA 0.291 5.031 4.740 -0.000 0.000 0.292 210 N C -0.899 174.861 175.510 0.416 0.000 1.051 210 N CA -0.715 52.449 53.050 0.191 0.000 0.917 210 N CB 2.129 40.683 38.487 0.111 0.000 1.164 210 N HN 0.767 nan 8.380 nan 0.000 0.484 211 R N 1.407 122.122 120.500 0.359 0.000 2.640 211 R HA -0.102 4.238 4.340 -0.000 0.000 0.270 211 R C 0.257 176.686 176.300 0.215 0.000 1.024 211 R CA 0.494 56.812 56.100 0.363 0.000 1.085 211 R CB 0.042 30.407 30.300 0.108 0.000 0.963 211 R HN 0.802 nan 8.270 nan 0.000 0.426 212 N N 0.354 119.167 118.700 0.188 0.000 2.948 212 N HA -0.202 4.537 4.740 -0.000 0.000 0.239 212 N C -1.514 174.057 175.510 0.102 0.000 0.954 212 N CA 1.763 54.883 53.050 0.116 0.000 0.941 212 N CB -0.461 38.072 38.487 0.078 0.000 1.101 212 N HN 0.771 nan 8.380 nan 0.000 0.579 213 E N 0.006 120.285 120.200 0.132 0.000 2.227 213 E HA 0.380 4.730 4.350 -0.000 0.000 0.268 213 E C -0.122 176.535 176.600 0.095 0.000 0.907 213 E CA -0.598 55.865 56.400 0.104 0.000 0.786 213 E CB 1.904 31.672 29.700 0.113 0.000 1.191 213 E HN 0.347 nan 8.360 nan 0.000 0.411 214 C N 0.000 119.337 119.300 0.062 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.042 59.018 0.040 0.000 1.963 214 C CB 0.000 27.757 27.740 0.029 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568