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 3fpa_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHMTILVVTG TGTGVGKTVV CAALASAARQ AGIDVAVCKP VQTGTARGDD DATA SEQUENCE DLAEVGRLAG VTQLAGLARY PQPMAPAAAA EHAGMALPAR DQIVRLIADL DATA SEQUENCE DRPGRLTLVE GAGGLLVELA EPGVTLRDVA VDVAAAALVV VTADLGTLNH DATA SEQUENCE TKLTLEALAA QQVSXAGLVI GSWPDPPGLV AASNRSALAR IAMVRAALPA DATA SEQUENCE GAASLDAGDF AAMSAAAFDR NWVAGLVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.480 174.600 -0.201 0.000 1.055 -1 S CA 0.000 58.059 58.200 -0.236 0.000 1.107 -1 S CB 0.000 63.128 63.200 -0.121 0.000 0.593 0 H N 0.757 119.818 119.070 -0.014 0.000 2.486 0 H HA 0.391 4.948 4.556 0.001 0.000 0.287 0 H C 0.798 176.113 175.328 -0.022 0.000 1.010 0 H CA 0.356 56.394 56.048 -0.017 0.000 1.324 0 H CB 0.071 29.824 29.762 -0.016 0.000 1.446 0 H HN 0.338 nan 8.280 nan 0.000 0.537 1 M N 1.061 120.702 119.600 0.068 0.000 2.240 1 M HA -0.019 4.462 4.480 0.001 0.000 0.317 1 M C 0.626 176.925 176.300 -0.002 0.000 1.087 1 M CA 0.418 55.731 55.300 0.020 0.000 1.176 1 M CB 0.637 33.236 32.600 -0.002 0.000 1.439 1 M HN 0.114 nan 8.290 nan 0.000 0.452 2 T N 2.378 116.920 114.554 -0.020 0.000 2.837 2 T HA 0.636 4.986 4.350 0.001 0.000 0.285 2 T C -0.735 173.944 174.700 -0.036 0.000 0.984 2 T CA -0.686 61.394 62.100 -0.033 0.000 1.049 2 T CB 0.154 68.990 68.868 -0.054 0.000 0.947 2 T HN 0.467 nan 8.240 nan 0.000 0.472 3 I N 5.113 125.666 120.570 -0.029 0.000 2.436 3 I HA 0.441 4.612 4.170 0.001 0.000 0.289 3 I C -0.502 175.605 176.117 -0.016 0.000 1.010 3 I CA -0.816 60.470 61.300 -0.023 0.000 1.098 3 I CB 1.900 39.890 38.000 -0.016 0.000 1.266 3 I HN 0.423 nan 8.210 nan 0.000 0.434 4 L N 7.050 128.263 121.223 -0.015 0.000 2.305 4 L HA 0.521 4.862 4.340 0.001 0.000 0.284 4 L C -0.276 176.603 176.870 0.016 0.000 1.013 4 L CA -0.996 53.847 54.840 0.004 0.000 0.819 4 L CB 1.935 43.993 42.059 -0.002 0.000 1.227 4 L HN 0.429 nan 8.230 nan 0.000 0.417 5 V N 3.008 122.937 119.914 0.026 0.000 2.546 5 V HA 0.405 4.525 4.120 0.001 0.000 0.284 5 V C -0.094 176.027 176.094 0.045 0.000 1.050 5 V CA -0.505 61.813 62.300 0.030 0.000 0.981 5 V CB 1.434 33.272 31.823 0.026 0.000 0.990 5 V HN 0.409 nan 8.190 nan 0.000 0.474 6 V N 4.995 124.937 119.914 0.046 0.000 2.311 6 V HA 0.462 4.583 4.120 0.001 0.000 0.275 6 V C 0.517 176.643 176.094 0.053 0.000 1.022 6 V CA 0.264 62.601 62.300 0.061 0.000 0.830 6 V CB 0.735 32.599 31.823 0.069 0.000 1.012 6 V HN 1.176 nan 8.190 nan 0.000 0.452 7 T N 3.305 117.891 114.554 0.052 0.000 2.876 7 T HA 0.910 5.261 4.350 0.001 0.000 0.277 7 T C 0.112 174.839 174.700 0.044 0.000 0.997 7 T CA 0.216 62.342 62.100 0.042 0.000 0.966 7 T CB 1.857 70.745 68.868 0.034 0.000 1.312 7 T HN 0.924 nan 8.240 nan 0.000 0.598 8 G N -0.512 108.308 108.800 0.033 0.000 2.645 8 G HA2 0.435 4.396 3.960 0.001 0.000 0.292 8 G HA3 0.435 4.396 3.960 0.001 0.000 0.292 8 G C 0.468 175.378 174.900 0.017 0.000 1.415 8 G CA 0.206 45.326 45.100 0.033 0.000 0.785 8 G HN 0.765 nan 8.290 nan 0.000 0.483 9 T N -2.609 111.956 114.554 0.018 0.000 3.148 9 T HA 0.506 4.856 4.350 0.001 0.000 0.253 9 T C 1.092 175.740 174.700 -0.087 0.000 1.134 9 T CA 1.147 63.240 62.100 -0.012 0.000 1.051 9 T CB -0.074 68.828 68.868 0.056 0.000 0.959 9 T HN 1.928 nan 8.240 nan 0.000 0.525 10 G N -0.191 108.582 108.800 -0.045 0.000 2.336 10 G HA2 0.394 4.354 3.960 0.001 0.000 0.286 10 G HA3 0.394 4.354 3.960 0.001 0.000 0.286 10 G C -1.199 173.691 174.900 -0.017 0.000 1.269 10 G CA -0.379 44.688 45.100 -0.056 0.000 0.873 10 G HN 0.179 nan 8.290 nan 0.000 0.494 11 T N -0.638 113.908 114.554 -0.014 0.000 2.913 11 T HA 0.525 4.875 4.350 0.001 0.000 0.287 11 T C 1.397 176.104 174.700 0.011 0.000 1.008 11 T CA 1.755 63.857 62.100 0.003 0.000 1.067 11 T CB 0.423 69.292 68.868 0.002 0.000 0.996 11 T HN 2.512 nan 8.240 nan 0.000 0.513 12 G N 1.743 110.556 108.800 0.021 0.000 2.160 12 G HA2 -0.242 3.719 3.960 0.001 0.000 0.251 12 G HA3 -0.242 3.719 3.960 0.001 0.000 0.251 12 G C 0.714 175.636 174.900 0.037 0.000 1.008 12 G CA 0.650 45.767 45.100 0.028 0.000 0.724 12 G HN 1.429 nan 8.290 nan 0.000 0.514 13 V N -3.637 116.302 119.914 0.041 0.000 3.590 13 V HA 0.652 4.772 4.120 0.001 0.000 0.265 13 V C 1.783 177.916 176.094 0.065 0.000 1.239 13 V CA 1.280 63.611 62.300 0.053 0.000 1.117 13 V CB 0.292 32.145 31.823 0.051 0.000 0.818 13 V HN 2.143 nan 8.190 nan 0.000 0.451 14 G N 0.448 109.288 108.800 0.067 0.000 2.164 14 G HA2 -0.193 3.768 3.960 0.001 0.000 0.154 14 G HA3 -0.193 3.768 3.960 0.001 0.000 0.154 14 G C 0.611 175.567 174.900 0.094 0.000 1.014 14 G CA 0.245 45.395 45.100 0.084 0.000 0.683 14 G HN 0.413 nan 8.290 nan 0.000 0.500 15 K N -0.115 120.332 120.400 0.078 0.000 2.044 15 K HA -0.108 4.212 4.320 0.001 0.000 0.210 15 K C 2.568 179.222 176.600 0.090 0.000 1.049 15 K CA 2.028 58.364 56.287 0.081 0.000 0.927 15 K CB -0.282 32.254 32.500 0.061 0.000 0.713 15 K HN 0.350 nan 8.250 nan 0.000 0.443 16 T N 0.861 115.462 114.554 0.078 0.000 2.708 16 T HA -0.117 4.234 4.350 0.001 0.000 0.266 16 T C 1.883 176.646 174.700 0.106 0.000 1.037 16 T CA 1.212 63.355 62.100 0.073 0.000 1.146 16 T CB -0.223 68.674 68.868 0.048 0.000 0.865 16 T HN 0.034 nan 8.240 nan 0.000 0.435 17 V N 1.199 121.193 119.914 0.133 0.000 2.626 17 V HA -0.082 4.039 4.120 0.001 0.000 0.252 17 V C 2.385 178.651 176.094 0.287 0.000 1.067 17 V CA 1.177 63.608 62.300 0.218 0.000 1.081 17 V CB -0.351 31.605 31.823 0.222 0.000 0.686 17 V HN 0.318 nan 8.190 nan 0.000 0.468 18 V N -1.048 118.999 119.914 0.221 0.000 2.427 18 V HA -0.251 3.870 4.120 0.001 0.000 0.248 18 V C 2.560 178.795 176.094 0.235 0.000 1.051 18 V CA 2.196 64.651 62.300 0.258 0.000 1.048 18 V CB -0.535 31.420 31.823 0.221 0.000 0.666 18 V HN 0.706 nan 8.190 nan 0.000 0.456 19 C N -0.001 119.398 119.300 0.166 0.000 2.432 19 C HA -0.129 4.332 4.460 0.001 0.000 0.277 19 C C 3.087 178.161 174.990 0.141 0.000 1.249 19 C CA 0.920 60.007 59.018 0.116 0.000 1.725 19 C CB -1.276 26.512 27.740 0.080 0.000 2.028 19 C HN 0.639 nan 8.230 nan 0.000 0.477 20 A N 0.488 123.423 122.820 0.192 0.000 1.883 20 A HA -0.056 4.265 4.320 0.001 0.000 0.217 20 A C 2.361 180.204 177.584 0.433 0.000 1.186 20 A CA 2.466 54.655 52.037 0.253 0.000 0.624 20 A CB -1.051 18.061 19.000 0.187 0.000 0.822 20 A HN 0.616 nan 8.150 nan 0.000 0.444 21 A N -0.930 122.170 122.820 0.468 0.000 1.898 21 A HA 0.015 4.336 4.320 0.001 0.000 0.216 21 A C 2.150 179.869 177.584 0.225 0.000 1.181 21 A CA 1.709 53.938 52.037 0.320 0.000 0.620 21 A CB -0.567 18.602 19.000 0.282 0.000 0.819 21 A HN 0.704 nan 8.150 nan 0.000 0.442 22 L N -0.434 120.836 121.223 0.079 0.000 2.109 22 L HA 0.053 4.394 4.340 0.001 0.000 0.207 22 L C 2.620 179.409 176.870 -0.135 0.000 1.086 22 L CA 1.905 56.569 54.840 -0.293 0.000 0.760 22 L CB -0.681 41.166 42.059 -0.354 0.000 0.910 22 L HN 0.327 nan 8.230 nan 0.000 0.437 23 A N -1.366 121.449 122.820 -0.008 0.000 1.877 23 A HA -0.243 4.078 4.320 0.001 0.000 0.216 23 A C 2.537 180.141 177.584 0.032 0.000 1.186 23 A CA 1.980 54.020 52.037 0.006 0.000 0.620 23 A CB -1.204 17.819 19.000 0.039 0.000 0.822 23 A HN 0.530 nan 8.150 nan 0.000 0.443 24 S N -0.413 115.352 115.700 0.108 0.000 2.382 24 S HA -0.027 4.444 4.470 0.001 0.000 0.228 24 S C 2.126 176.762 174.600 0.060 0.000 1.027 24 S CA 1.596 59.868 58.200 0.120 0.000 0.991 24 S CB -0.461 62.878 63.200 0.232 0.000 0.823 24 S HN 0.818 nan 8.310 nan 0.000 0.469 25 A N 1.279 124.118 122.820 0.032 0.000 1.898 25 A HA 0.314 4.634 4.320 0.001 0.000 0.216 25 A C 2.490 180.048 177.584 -0.043 0.000 1.181 25 A CA 1.671 53.714 52.037 0.009 0.000 0.620 25 A CB -1.393 17.619 19.000 0.020 0.000 0.819 25 A HN 0.766 nan 8.150 nan 0.000 0.442 26 A N -0.045 122.718 122.820 -0.094 0.000 1.877 26 A HA -0.183 4.138 4.320 0.001 0.000 0.216 26 A C 2.218 179.768 177.584 -0.056 0.000 1.186 26 A CA 1.663 53.638 52.037 -0.104 0.000 0.620 26 A CB -0.534 18.385 19.000 -0.136 0.000 0.822 26 A HN 0.527 nan 8.150 nan 0.000 0.443 27 R N -0.450 120.032 120.500 -0.030 0.000 2.113 27 R HA -0.216 4.124 4.340 0.001 0.000 0.244 27 R C 2.402 178.700 176.300 -0.004 0.000 1.142 27 R CA 2.053 58.146 56.100 -0.011 0.000 0.953 27 R CB -0.401 29.905 30.300 0.009 0.000 0.860 27 R HN 0.716 nan 8.270 nan 0.000 0.438 28 Q N -0.677 119.126 119.800 0.005 0.000 2.364 28 Q HA -0.037 4.304 4.340 0.001 0.000 0.207 28 Q C 1.394 177.395 176.000 0.001 0.000 0.970 28 Q CA 1.076 56.885 55.803 0.011 0.000 0.888 28 Q CB 0.201 28.953 28.738 0.024 0.000 0.951 28 Q HN 0.336 nan 8.270 nan 0.000 0.469 29 A N 0.097 122.909 122.820 -0.013 0.000 2.337 29 A HA 0.402 4.723 4.320 0.001 0.000 0.227 29 A C 1.333 178.902 177.584 -0.026 0.000 1.259 29 A CA 0.477 52.501 52.037 -0.021 0.000 0.870 29 A CB -0.163 18.814 19.000 -0.038 0.000 0.927 29 A HN 0.389 nan 8.150 nan 0.000 0.497 30 G N -0.480 108.307 108.800 -0.021 0.000 2.143 30 G HA2 -0.223 3.738 3.960 0.001 0.000 0.248 30 G HA3 -0.223 3.738 3.960 0.001 0.000 0.248 30 G C 0.056 174.937 174.900 -0.030 0.000 0.991 30 G CA 0.352 45.440 45.100 -0.021 0.000 0.689 30 G HN 0.494 nan 8.290 nan 0.000 0.522 31 I N 0.783 121.328 120.570 -0.040 0.000 2.396 31 I HA 0.269 4.440 4.170 0.001 0.000 0.292 31 I C 0.253 176.346 176.117 -0.040 0.000 0.999 31 I CA -0.670 60.600 61.300 -0.050 0.000 1.310 31 I CB 1.237 39.191 38.000 -0.076 0.000 1.404 31 I HN 0.107 nan 8.210 nan 0.000 0.496 32 D N 6.257 126.636 120.400 -0.035 0.000 2.339 32 D HA 0.260 4.901 4.640 0.001 0.000 0.256 32 D C -0.804 175.476 176.300 -0.033 0.000 1.214 32 D CA 0.012 53.996 54.000 -0.028 0.000 0.877 32 D CB 0.861 41.648 40.800 -0.022 0.000 1.111 32 D HN 0.099 nan 8.370 nan 0.000 0.478 33 V N 2.958 122.854 119.914 -0.029 0.000 2.513 33 V HA 0.787 4.908 4.120 0.001 0.000 0.299 33 V C 0.376 176.458 176.094 -0.021 0.000 1.035 33 V CA -0.901 61.380 62.300 -0.032 0.000 0.889 33 V CB 1.194 32.998 31.823 -0.033 0.000 0.988 33 V HN 0.759 nan 8.190 nan 0.000 0.440 34 A N 4.074 126.882 122.820 -0.021 0.000 2.374 34 A HA 0.935 5.255 4.320 0.001 0.000 0.317 34 A C -0.993 176.584 177.584 -0.013 0.000 1.094 34 A CA -0.613 51.416 52.037 -0.014 0.000 0.765 34 A CB 1.904 20.897 19.000 -0.012 0.000 1.268 34 A HN 0.664 nan 8.150 nan 0.000 0.438 35 V N 0.387 120.297 119.914 -0.008 0.000 2.604 35 V HA 0.575 4.695 4.120 0.001 0.000 0.305 35 V C -0.472 175.621 176.094 -0.003 0.000 1.043 35 V CA -0.608 61.690 62.300 -0.003 0.000 0.888 35 V CB 1.358 33.182 31.823 0.003 0.000 0.995 35 V HN 1.109 nan 8.190 nan 0.000 0.429 36 C N 4.849 124.148 119.300 -0.001 0.000 2.498 36 C HA 0.848 5.309 4.460 0.001 0.000 0.316 36 C C -0.466 174.526 174.990 0.003 0.000 1.209 36 C CA -0.710 58.307 59.018 -0.001 0.000 1.518 36 C CB 1.269 29.008 27.740 -0.003 0.000 2.147 36 C HN 0.969 nan 8.230 nan 0.000 0.483 37 K N 5.951 126.351 120.400 -0.000 0.000 2.646 37 K HA 0.472 4.793 4.320 0.001 0.000 0.210 37 K C -2.190 174.410 176.600 -0.001 0.000 1.020 37 K CA -1.285 55.004 56.287 0.003 0.000 1.040 37 K CB 1.179 33.680 32.500 0.001 0.000 1.253 37 K HN 0.399 nan 8.250 nan 0.000 0.532 38 P HA -0.106 nan 4.420 nan 0.000 0.217 38 P C -0.537 176.769 177.300 0.010 0.000 1.150 38 P CA 0.542 63.646 63.100 0.007 0.000 0.832 38 P CB 0.341 32.051 31.700 0.016 0.000 0.787 39 V N -0.172 119.759 119.914 0.029 0.000 2.524 39 V HA 0.376 4.497 4.120 0.001 0.000 0.297 39 V C -0.570 175.558 176.094 0.057 0.000 1.035 39 V CA -0.626 61.712 62.300 0.063 0.000 0.867 39 V CB 1.667 33.565 31.823 0.125 0.000 1.004 39 V HN -0.123 nan 8.190 nan 0.000 0.426 40 Q N 3.673 123.488 119.800 0.026 0.000 2.333 40 Q HA 0.721 5.062 4.340 0.001 0.000 0.268 40 Q C -0.187 175.862 176.000 0.082 0.000 1.007 40 Q CA -0.222 55.598 55.803 0.029 0.000 0.810 40 Q CB 2.022 30.748 28.738 -0.019 0.000 1.264 40 Q HN 0.961 nan 8.270 nan 0.000 0.452 41 T N -0.061 114.558 114.554 0.109 0.000 2.919 41 T HA 0.769 5.120 4.350 0.001 0.000 0.282 41 T C 0.738 175.479 174.700 0.068 0.000 1.020 41 T CA -0.264 61.918 62.100 0.137 0.000 0.994 41 T CB 1.406 70.350 68.868 0.126 0.000 1.180 41 T HN 1.290 nan 8.240 nan 0.000 0.566 42 G N 0.184 109.019 108.800 0.058 0.000 2.136 42 G HA2 -0.329 3.632 3.960 0.001 0.000 0.242 42 G HA3 -0.329 3.632 3.960 0.001 0.000 0.242 42 G C 0.924 175.837 174.900 0.021 0.000 0.989 42 G CA 1.135 46.251 45.100 0.027 0.000 0.682 42 G HN 1.612 nan 8.290 nan 0.000 0.522 43 T N -2.258 112.312 114.554 0.027 0.000 2.803 43 T HA 0.154 4.505 4.350 0.001 0.000 0.269 43 T C 2.522 177.230 174.700 0.013 0.000 1.052 43 T CA 2.071 64.179 62.100 0.014 0.000 1.136 43 T CB -0.386 68.487 68.868 0.008 0.000 0.864 43 T HN 1.495 nan 8.240 nan 0.000 0.467 44 A N 1.831 124.662 122.820 0.018 0.000 2.024 44 A HA -0.037 4.284 4.320 0.001 0.000 0.220 44 A C 2.445 180.032 177.584 0.006 0.000 1.164 44 A CA 1.624 53.668 52.037 0.013 0.000 0.643 44 A CB -0.734 18.272 19.000 0.011 0.000 0.806 44 A HN 0.613 nan 8.150 nan 0.000 0.451 45 R N -1.491 119.011 120.500 0.004 0.000 2.246 45 R HA 0.204 4.545 4.340 0.001 0.000 0.199 45 R C 1.163 177.464 176.300 0.002 0.000 0.984 45 R CA 1.055 57.156 56.100 0.001 0.000 1.015 45 R CB -0.022 30.278 30.300 -0.000 0.000 0.930 45 R HN 0.671 nan 8.270 nan 0.000 0.475 46 G N 0.630 109.432 108.800 0.003 0.000 2.205 46 G HA2 -0.170 3.791 3.960 0.001 0.000 0.180 46 G HA3 -0.170 3.791 3.960 0.001 0.000 0.180 46 G C -0.929 173.971 174.900 -0.001 0.000 1.004 46 G CA -0.101 44.999 45.100 0.001 0.000 0.670 46 G HN 0.353 nan 8.290 nan 0.000 0.496 47 D N 1.474 121.875 120.400 0.002 0.000 2.417 47 D HA 0.480 5.120 4.640 0.001 0.000 0.250 47 D C -0.381 175.918 176.300 -0.002 0.000 1.166 47 D CA 0.657 54.658 54.000 0.003 0.000 0.881 47 D CB 1.290 42.095 40.800 0.009 0.000 1.164 47 D HN 0.191 nan 8.370 nan 0.000 0.467 48 D N 2.115 122.512 120.400 -0.006 0.000 2.323 48 D HA 0.078 4.719 4.640 0.001 0.000 0.242 48 D C -0.193 176.101 176.300 -0.011 0.000 1.347 48 D CA -0.428 53.565 54.000 -0.010 0.000 0.988 48 D CB 0.879 41.670 40.800 -0.015 0.000 1.314 48 D HN -0.012 nan 8.370 nan 0.000 0.564 49 D N 2.286 122.684 120.400 -0.005 0.000 2.117 49 D HA -0.103 4.538 4.640 0.001 0.000 0.198 49 D C 2.052 178.347 176.300 -0.007 0.000 0.982 49 D CA 0.416 54.415 54.000 -0.001 0.000 0.828 49 D CB 0.389 41.195 40.800 0.010 0.000 0.967 49 D HN 0.311 nan 8.370 nan 0.000 0.464 50 L N 1.093 122.311 121.223 -0.009 0.000 1.990 50 L HA -0.149 4.192 4.340 0.001 0.000 0.213 50 L C 2.356 179.214 176.870 -0.021 0.000 1.072 50 L CA 1.633 56.465 54.840 -0.013 0.000 0.755 50 L CB -1.336 40.714 42.059 -0.015 0.000 0.889 50 L HN 0.003 nan 8.230 nan 0.000 0.432 51 A N -1.100 121.706 122.820 -0.023 0.000 1.940 51 A HA -0.280 4.041 4.320 0.001 0.000 0.219 51 A C 2.336 179.896 177.584 -0.040 0.000 1.176 51 A CA 1.869 53.889 52.037 -0.029 0.000 0.631 51 A CB -0.621 18.363 19.000 -0.025 0.000 0.814 51 A HN 0.552 nan 8.150 nan 0.000 0.446 52 E N -0.288 119.888 120.200 -0.041 0.000 2.110 52 E HA -0.123 4.228 4.350 0.001 0.000 0.193 52 E C 1.753 178.298 176.600 -0.092 0.000 0.988 52 E CA 1.319 57.681 56.400 -0.062 0.000 0.804 52 E CB -0.137 29.536 29.700 -0.045 0.000 0.745 52 E HN 0.304 nan 8.360 nan 0.000 0.458 53 V N 0.537 120.414 119.914 -0.060 0.000 2.407 53 V HA -0.183 3.938 4.120 0.001 0.000 0.248 53 V C 2.306 178.359 176.094 -0.068 0.000 1.055 53 V CA 1.853 64.118 62.300 -0.058 0.000 1.049 53 V CB -0.706 31.109 31.823 -0.013 0.000 0.662 53 V HN 0.523 nan 8.190 nan 0.000 0.455 54 G N -0.593 108.174 108.800 -0.055 0.000 2.394 54 G HA2 -0.246 3.715 3.960 0.001 0.000 0.215 54 G HA3 -0.246 3.715 3.960 0.001 0.000 0.215 54 G C 1.713 176.574 174.900 -0.065 0.000 1.165 54 G CA 0.730 45.802 45.100 -0.046 0.000 0.784 54 G HN 0.421 nan 8.290 nan 0.000 0.535 55 R N -0.227 120.221 120.500 -0.086 0.000 2.081 55 R HA 0.094 4.435 4.340 0.001 0.000 0.235 55 R C 2.410 178.612 176.300 -0.163 0.000 1.131 55 R CA 1.030 57.069 56.100 -0.101 0.000 0.960 55 R CB -0.254 29.987 30.300 -0.097 0.000 0.856 55 R HN 0.391 nan 8.270 nan 0.000 0.436 56 L N -0.834 120.222 121.223 -0.279 0.000 2.127 56 L HA 0.080 4.421 4.340 0.001 0.000 0.203 56 L C 2.362 179.019 176.870 -0.355 0.000 1.080 56 L CA 1.074 55.569 54.840 -0.576 0.000 0.768 56 L CB -0.122 41.267 42.059 -1.117 0.000 0.924 56 L HN 0.259 nan 8.230 nan 0.000 0.444 57 A N -1.240 121.492 122.820 -0.148 0.000 2.085 57 A HA 0.383 4.703 4.320 0.001 0.000 0.208 57 A C 1.613 179.220 177.584 0.039 0.000 1.191 57 A CA 0.726 52.795 52.037 0.052 0.000 0.799 57 A CB 0.200 19.256 19.000 0.093 0.000 0.877 57 A HN 0.434 nan 8.150 nan 0.000 0.473 58 G N -0.529 108.268 108.800 -0.004 0.000 2.132 58 G HA2 -0.058 3.903 3.960 0.001 0.000 0.228 58 G HA3 -0.058 3.903 3.960 0.001 0.000 0.228 58 G C 0.392 175.292 174.900 0.001 0.000 1.000 58 G CA 0.480 45.579 45.100 -0.001 0.000 0.693 58 G HN 1.762 nan 8.290 nan 0.000 0.515 59 V N 0.154 120.067 119.914 -0.002 0.000 2.649 59 V HA 0.815 4.936 4.120 0.001 0.000 0.292 59 V C 1.153 177.243 176.094 -0.008 0.000 1.055 59 V CA 1.309 63.608 62.300 -0.002 0.000 1.023 59 V CB 1.545 33.368 31.823 0.001 0.000 0.992 59 V HN 0.946 nan 8.190 nan 0.000 0.480 60 T N 1.270 115.820 114.554 -0.007 0.000 2.959 60 T HA 0.234 4.584 4.350 0.001 0.000 0.254 60 T C 0.787 175.482 174.700 -0.009 0.000 1.003 60 T CA -0.029 62.066 62.100 -0.009 0.000 0.950 60 T CB 0.049 68.912 68.868 -0.008 0.000 1.090 60 T HN 0.600 nan 8.240 nan 0.000 0.503 61 Q N 1.881 121.676 119.800 -0.008 0.000 2.534 61 Q HA 0.439 4.780 4.340 0.001 0.000 0.223 61 Q C -1.003 174.992 176.000 -0.009 0.000 1.239 61 Q CA 0.140 55.937 55.803 -0.009 0.000 0.936 61 Q CB 0.038 28.771 28.738 -0.008 0.000 1.457 61 Q HN 0.604 nan 8.270 nan 0.000 0.547 62 L N 0.945 122.162 121.223 -0.010 0.000 2.341 62 L HA 0.765 5.106 4.340 0.001 0.000 0.278 62 L C -0.307 176.556 176.870 -0.012 0.000 1.005 62 L CA -0.911 53.923 54.840 -0.011 0.000 0.818 62 L CB 1.971 44.022 42.059 -0.013 0.000 1.259 62 L HN 0.303 nan 8.230 nan 0.000 0.418 63 A N 2.037 124.851 122.820 -0.011 0.000 2.353 63 A HA 0.853 5.174 4.320 0.001 0.000 0.299 63 A C -0.226 177.349 177.584 -0.015 0.000 1.089 63 A CA -0.302 51.728 52.037 -0.013 0.000 0.736 63 A CB 1.416 20.410 19.000 -0.011 0.000 1.195 63 A HN 0.748 nan 8.150 nan 0.000 0.447 64 G N 0.106 108.894 108.800 -0.021 0.000 2.644 64 G HA2 0.629 4.589 3.960 0.001 0.000 0.307 64 G HA3 0.629 4.589 3.960 0.001 0.000 0.307 64 G C -0.093 174.787 174.900 -0.033 0.000 1.250 64 G CA -0.308 44.775 45.100 -0.028 0.000 0.996 64 G HN 0.830 nan 8.290 nan 0.000 0.489 65 L N -0.876 120.320 121.223 -0.045 0.000 3.610 65 L HA 0.618 4.958 4.340 0.001 0.000 0.178 65 L C 0.999 177.812 176.870 -0.094 0.000 1.158 65 L CA -0.016 54.793 54.840 -0.050 0.000 0.852 65 L CB 0.056 42.098 42.059 -0.028 0.000 1.595 65 L HN 0.615 nan 8.230 nan 0.000 0.621 66 A N 1.156 123.906 122.820 -0.118 0.000 2.309 66 A HA 0.672 4.992 4.320 0.001 0.000 0.298 66 A C -0.722 176.618 177.584 -0.407 0.000 1.165 66 A CA -0.196 51.677 52.037 -0.274 0.000 0.821 66 A CB 0.483 19.371 19.000 -0.187 0.000 1.102 66 A HN 0.463 nan 8.150 nan 0.000 0.500 67 R N 1.161 121.287 120.500 -0.623 0.000 2.514 67 R HA 0.500 4.840 4.340 0.001 0.000 0.296 67 R C -1.977 173.949 176.300 -0.623 0.000 1.012 67 R CA -0.331 55.492 56.100 -0.461 0.000 0.897 67 R CB 1.771 31.939 30.300 -0.220 0.000 1.184 67 R HN 0.743 nan 8.270 nan 0.000 0.440 68 Y N 2.034 122.340 120.300 0.009 0.000 2.485 68 Y HA 0.361 4.913 4.550 0.003 0.000 0.345 68 Y C -1.687 174.219 175.900 0.010 0.000 0.998 68 Y CA -2.590 55.519 58.100 0.015 0.000 1.059 68 Y CB 1.278 39.749 38.460 0.017 0.000 1.234 68 Y HN 0.387 nan 8.280 nan 0.000 0.461 69 P HA -0.099 nan 4.420 nan 0.000 0.213 69 P C -0.234 177.099 177.300 0.055 0.000 1.170 69 P CA 1.298 64.454 63.100 0.093 0.000 0.889 69 P CB 0.342 32.099 31.700 0.096 0.000 0.782 70 Q N 0.466 120.282 119.800 0.028 0.000 2.332 70 Q HA 0.141 4.482 4.340 0.001 0.000 0.263 70 Q C -2.003 173.981 176.000 -0.026 0.000 0.979 70 Q CA -1.799 53.967 55.803 -0.063 0.000 0.885 70 Q CB -0.544 28.053 28.738 -0.234 0.000 1.218 70 Q HN 0.218 nan 8.270 nan 0.000 0.405 71 P HA 0.153 nan 4.420 nan 0.000 0.220 71 P C -0.602 176.680 177.300 -0.031 0.000 1.806 71 P CA 0.344 63.434 63.100 -0.016 0.000 0.976 71 P CB -0.030 31.662 31.700 -0.014 0.000 1.952 72 M N 0.341 119.918 119.600 -0.038 0.000 2.821 72 M HA 0.636 5.117 4.480 0.001 0.000 0.304 72 M C 0.475 176.755 176.300 -0.033 0.000 1.233 72 M CA -1.302 53.971 55.300 -0.045 0.000 0.851 72 M CB 1.524 34.081 32.600 -0.071 0.000 1.723 72 M HN -0.071 nan 8.290 nan 0.000 0.493 73 A N 1.119 123.917 122.820 -0.036 0.000 2.561 73 A HA 0.166 4.487 4.320 0.001 0.000 0.234 73 A C -1.910 175.636 177.584 -0.063 0.000 1.055 73 A CA -0.822 51.195 52.037 -0.034 0.000 0.756 73 A CB -0.848 18.132 19.000 -0.034 0.000 0.986 73 A HN 0.618 nan 8.150 nan 0.000 0.505 74 P HA -0.297 nan 4.420 nan 0.000 0.218 74 P C 1.645 178.792 177.300 -0.254 0.000 1.154 74 P CA 2.771 65.803 63.100 -0.112 0.000 0.872 74 P CB 0.108 31.806 31.700 -0.002 0.000 0.790 75 A N -0.754 121.977 122.820 -0.150 0.000 1.930 75 A HA -0.057 4.263 4.320 0.001 0.000 0.217 75 A C 2.291 179.783 177.584 -0.153 0.000 1.175 75 A CA 2.024 53.974 52.037 -0.145 0.000 0.627 75 A CB -1.443 17.511 19.000 -0.076 0.000 0.815 75 A HN 0.221 nan 8.150 nan 0.000 0.443 76 A N -0.253 122.496 122.820 -0.118 0.000 1.898 76 A HA 0.302 4.622 4.320 0.001 0.000 0.214 76 A C 2.493 180.025 177.584 -0.087 0.000 1.183 76 A CA 1.662 53.652 52.037 -0.077 0.000 0.622 76 A CB -1.000 17.969 19.000 -0.052 0.000 0.824 76 A HN 0.980 nan 8.150 nan 0.000 0.444 77 A N 0.189 122.918 122.820 -0.151 0.000 1.892 77 A HA 0.064 4.385 4.320 0.001 0.000 0.218 77 A C 2.503 179.934 177.584 -0.255 0.000 1.188 77 A CA 2.394 54.335 52.037 -0.160 0.000 0.631 77 A CB -1.071 17.839 19.000 -0.150 0.000 0.822 77 A HN 1.071 nan 8.150 nan 0.000 0.447 78 A N -0.827 121.623 122.820 -0.618 0.000 1.930 78 A HA -0.153 4.168 4.320 0.001 0.000 0.217 78 A C 2.049 179.542 177.584 -0.153 0.000 1.175 78 A CA 1.706 53.390 52.037 -0.588 0.000 0.627 78 A CB -0.509 18.055 19.000 -0.727 0.000 0.815 78 A HN 0.665 nan 8.150 nan 0.000 0.443 79 E N -1.104 119.027 120.200 -0.114 0.000 2.077 79 E HA -0.259 4.092 4.350 0.001 0.000 0.193 79 E C 1.984 178.590 176.600 0.011 0.000 0.989 79 E CA 1.073 57.451 56.400 -0.036 0.000 0.800 79 E CB -0.310 29.373 29.700 -0.028 0.000 0.746 79 E HN 0.794 nan 8.360 nan 0.000 0.452 80 H N -0.419 118.619 119.070 -0.054 0.000 2.421 80 H HA -0.016 4.540 4.556 0.000 0.000 0.298 80 H C 1.483 176.812 175.328 0.000 0.000 1.087 80 H CA 1.478 57.513 56.048 -0.023 0.000 1.330 80 H CB 0.212 29.962 29.762 -0.021 0.000 1.388 80 H HN 0.229 nan 8.280 nan 0.000 0.526 81 A N -0.313 122.580 122.820 0.122 0.000 2.251 81 A HA 0.236 4.557 4.320 0.001 0.000 0.209 81 A C 1.815 179.430 177.584 0.051 0.000 1.187 81 A CA 0.921 53.024 52.037 0.110 0.000 0.823 81 A CB -0.387 18.734 19.000 0.202 0.000 0.846 81 A HN 0.590 nan 8.150 nan 0.000 0.486 82 G N -1.351 107.459 108.800 0.017 0.000 2.147 82 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 82 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 82 G C 0.069 174.991 174.900 0.038 0.000 1.005 82 G CA 0.765 45.871 45.100 0.010 0.000 0.713 82 G HN 0.449 nan 8.290 nan 0.000 0.515 83 M N -0.213 119.427 119.600 0.066 0.000 2.762 83 M HA 0.741 5.221 4.480 0.001 0.000 0.306 83 M C 0.555 176.906 176.300 0.086 0.000 1.223 83 M CA -0.359 55.009 55.300 0.113 0.000 0.896 83 M CB 2.019 34.767 32.600 0.247 0.000 1.684 83 M HN 0.409 nan 8.290 nan 0.000 0.491 84 A N 1.175 124.061 122.820 0.109 0.000 2.279 84 A HA 0.714 5.035 4.320 0.001 0.000 0.303 84 A C -0.479 177.197 177.584 0.154 0.000 1.108 84 A CA -0.650 51.438 52.037 0.085 0.000 0.830 84 A CB 0.364 19.403 19.000 0.065 0.000 1.106 84 A HN 0.815 nan 8.150 nan 0.000 0.493 85 L N 2.224 123.500 121.223 0.087 0.000 2.452 85 L HA 0.251 4.592 4.340 0.001 0.000 0.267 85 L C -1.497 175.444 176.870 0.117 0.000 1.188 85 L CA -1.409 53.508 54.840 0.128 0.000 0.821 85 L CB 0.369 42.454 42.059 0.045 0.000 1.102 85 L HN 0.570 nan 8.230 nan 0.000 0.470 86 P HA 0.104 nan 4.420 nan 0.000 0.272 86 P C -0.856 176.472 177.300 0.047 0.000 1.223 86 P CA -0.480 62.663 63.100 0.071 0.000 0.784 86 P CB 0.671 32.407 31.700 0.060 0.000 0.923 87 A N 2.219 125.059 122.820 0.032 0.000 2.425 87 A HA 0.083 4.404 4.320 0.001 0.000 0.242 87 A C 1.809 179.405 177.584 0.019 0.000 1.077 87 A CA -0.228 51.822 52.037 0.022 0.000 0.781 87 A CB -0.173 18.837 19.000 0.016 0.000 1.020 87 A HN 0.687 nan 8.150 nan 0.000 0.494 88 R N 0.448 120.957 120.500 0.015 0.000 2.094 88 R HA -0.220 4.121 4.340 0.001 0.000 0.239 88 R C 1.404 177.709 176.300 0.008 0.000 1.137 88 R CA 2.478 58.586 56.100 0.012 0.000 0.943 88 R CB -0.380 29.925 30.300 0.009 0.000 0.850 88 R HN 0.932 nan 8.270 nan 0.000 0.433 89 D N -0.403 120.000 120.400 0.006 0.000 2.309 89 D HA -0.196 4.445 4.640 0.001 0.000 0.212 89 D C 1.743 178.044 176.300 0.002 0.000 0.968 89 D CA 0.966 54.968 54.000 0.002 0.000 0.882 89 D CB -0.307 40.494 40.800 0.001 0.000 0.918 89 D HN 0.343 nan 8.370 nan 0.000 0.503 90 Q N 0.139 119.942 119.800 0.005 0.000 2.016 90 Q HA 0.008 4.349 4.340 0.001 0.000 0.200 90 Q C 2.268 178.270 176.000 0.003 0.000 0.978 90 Q CA 1.355 57.161 55.803 0.005 0.000 0.833 90 Q CB -0.197 28.546 28.738 0.010 0.000 0.895 90 Q HN 0.387 nan 8.270 nan 0.000 0.427 91 I N -0.506 120.069 120.570 0.007 0.000 2.163 91 I HA -0.285 3.886 4.170 0.001 0.000 0.243 91 I C 2.015 178.133 176.117 0.001 0.000 1.085 91 I CA 0.979 62.283 61.300 0.007 0.000 1.347 91 I CB -0.340 37.668 38.000 0.013 0.000 1.044 91 I HN 0.094 nan 8.210 nan 0.000 0.408 92 V N 0.632 120.546 119.914 -0.000 0.000 2.407 92 V HA -0.228 3.893 4.120 0.001 0.000 0.248 92 V C 2.593 178.681 176.094 -0.009 0.000 1.055 92 V CA 1.625 63.922 62.300 -0.005 0.000 1.049 92 V CB -0.837 30.983 31.823 -0.006 0.000 0.662 92 V HN 0.361 nan 8.190 nan 0.000 0.455 93 R N -0.374 120.122 120.500 -0.007 0.000 2.073 93 R HA -0.081 4.260 4.340 0.001 0.000 0.234 93 R C 2.358 178.653 176.300 -0.009 0.000 1.134 93 R CA 1.353 57.448 56.100 -0.009 0.000 0.952 93 R CB -0.774 29.522 30.300 -0.006 0.000 0.850 93 R HN 0.432 nan 8.270 nan 0.000 0.433 94 L N 0.917 122.136 121.223 -0.007 0.000 2.013 94 L HA -0.236 4.105 4.340 0.001 0.000 0.212 94 L C 2.319 179.184 176.870 -0.009 0.000 1.073 94 L CA 1.688 56.523 54.840 -0.008 0.000 0.753 94 L CB -0.275 41.780 42.059 -0.006 0.000 0.890 94 L HN 0.178 nan 8.230 nan 0.000 0.432 95 I N -0.499 120.066 120.570 -0.009 0.000 2.202 95 I HA -0.247 3.923 4.170 0.001 0.000 0.242 95 I C 2.784 178.891 176.117 -0.016 0.000 1.091 95 I CA 1.084 62.377 61.300 -0.011 0.000 1.368 95 I CB -0.537 37.457 38.000 -0.010 0.000 1.058 95 I HN 0.254 nan 8.210 nan 0.000 0.410 96 A N 0.528 123.336 122.820 -0.020 0.000 1.908 96 A HA -0.258 4.063 4.320 0.001 0.000 0.218 96 A C 1.875 179.446 177.584 -0.022 0.000 1.181 96 A CA 2.175 54.195 52.037 -0.028 0.000 0.627 96 A CB -0.652 18.328 19.000 -0.033 0.000 0.818 96 A HN 0.353 nan 8.150 nan 0.000 0.445 97 D N -0.296 120.095 120.400 -0.014 0.000 2.310 97 D HA -0.039 4.602 4.640 0.001 0.000 0.212 97 D C 1.433 177.731 176.300 -0.004 0.000 0.965 97 D CA 0.579 54.574 54.000 -0.008 0.000 0.879 97 D CB -0.195 40.600 40.800 -0.007 0.000 0.921 97 D HN 0.471 nan 8.370 nan 0.000 0.510 98 L N 0.259 121.478 121.223 -0.007 0.000 2.599 98 L HA 0.022 4.363 4.340 0.001 0.000 0.230 98 L C 0.562 177.433 176.870 0.001 0.000 1.141 98 L CA -0.141 54.696 54.840 -0.004 0.000 0.877 98 L CB -0.027 42.027 42.059 -0.008 0.000 1.009 98 L HN -0.178 nan 8.230 nan 0.000 0.447 99 D N 1.861 122.262 120.400 0.003 0.000 2.401 99 D HA 0.122 4.762 4.640 0.001 0.000 0.254 99 D C -0.098 176.233 176.300 0.051 0.000 1.192 99 D CA 0.563 54.573 54.000 0.015 0.000 0.885 99 D CB 0.496 41.289 40.800 -0.011 0.000 1.147 99 D HN 0.024 nan 8.370 nan 0.000 0.478 100 R N 3.861 124.396 120.500 0.060 0.000 2.548 100 R HA 0.298 4.638 4.340 0.001 0.000 0.280 100 R C -2.591 173.749 176.300 0.068 0.000 1.061 100 R CA -1.843 54.295 56.100 0.062 0.000 0.915 100 R CB 2.152 32.465 30.300 0.023 0.000 1.210 100 R HN 0.282 nan 8.270 nan 0.000 0.442 101 P HA -0.057 nan 4.420 nan 0.000 0.261 101 P C 0.711 178.009 177.300 -0.003 0.000 1.173 101 P CA 1.307 64.414 63.100 0.012 0.000 0.760 101 P CB 0.516 32.171 31.700 -0.074 0.000 0.783 102 G N 1.867 110.664 108.800 -0.005 0.000 2.195 102 G HA2 -0.275 3.686 3.960 0.001 0.000 0.246 102 G HA3 -0.275 3.686 3.960 0.001 0.000 0.246 102 G C 0.337 175.222 174.900 -0.025 0.000 0.984 102 G CA 0.018 45.106 45.100 -0.020 0.000 0.633 102 G HN 0.718 nan 8.290 nan 0.000 0.525 103 R N 0.392 120.883 120.500 -0.015 0.000 2.410 103 R HA 0.683 5.023 4.340 0.001 0.000 0.288 103 R C 0.096 176.374 176.300 -0.037 0.000 1.051 103 R CA -0.652 55.435 56.100 -0.023 0.000 1.021 103 R CB 0.462 30.756 30.300 -0.010 0.000 1.032 103 R HN 0.184 nan 8.270 nan 0.000 0.481 104 L N 4.266 125.458 121.223 -0.052 0.000 2.257 104 L HA 0.359 4.700 4.340 0.001 0.000 0.290 104 L C -0.900 175.940 176.870 -0.050 0.000 1.044 104 L CA -0.207 54.592 54.840 -0.067 0.000 0.810 104 L CB 1.636 43.635 42.059 -0.101 0.000 1.193 104 L HN 0.784 nan 8.230 nan 0.000 0.425 105 T N 6.108 120.638 114.554 -0.041 0.000 2.758 105 T HA 0.471 4.822 4.350 0.001 0.000 0.285 105 T C -0.059 174.625 174.700 -0.026 0.000 0.981 105 T CA -0.336 61.747 62.100 -0.028 0.000 0.965 105 T CB 0.941 69.797 68.868 -0.020 0.000 0.927 105 T HN 0.373 nan 8.240 nan 0.000 0.448 106 L N 3.600 124.811 121.223 -0.020 0.000 2.295 106 L HA 0.656 4.997 4.340 0.001 0.000 0.285 106 L C -0.499 176.373 176.870 0.002 0.000 1.035 106 L CA -1.085 53.750 54.840 -0.008 0.000 0.806 106 L CB 1.439 43.495 42.059 -0.005 0.000 1.214 106 L HN 0.303 nan 8.230 nan 0.000 0.426 107 V N 2.542 122.462 119.914 0.009 0.000 2.376 107 V HA 0.242 4.362 4.120 0.001 0.000 0.287 107 V C 0.009 176.116 176.094 0.022 0.000 1.015 107 V CA -0.630 61.678 62.300 0.012 0.000 0.834 107 V CB 1.547 33.375 31.823 0.010 0.000 1.001 107 V HN 0.738 nan 8.190 nan 0.000 0.428 108 E N 3.214 123.428 120.200 0.024 0.000 2.259 108 E HA 0.518 4.869 4.350 0.001 0.000 0.281 108 E C 0.605 177.222 176.600 0.028 0.000 1.027 108 E CA -0.226 56.192 56.400 0.030 0.000 0.838 108 E CB 1.423 31.142 29.700 0.033 0.000 1.066 108 E HN 0.826 nan 8.360 nan 0.000 0.401 109 G N 2.254 111.073 108.800 0.030 0.000 2.616 109 G HA2 0.431 4.392 3.960 0.001 0.000 0.268 109 G HA3 0.431 4.392 3.960 0.001 0.000 0.268 109 G C -0.802 174.116 174.900 0.030 0.000 1.213 109 G CA -0.158 44.959 45.100 0.028 0.000 0.926 109 G HN 0.600 nan 8.290 nan 0.000 0.523 110 A N -0.335 122.503 122.820 0.030 0.000 2.260 110 A HA 0.754 5.075 4.320 0.001 0.000 0.314 110 A C 1.027 178.624 177.584 0.020 0.000 1.257 110 A CA 0.733 52.789 52.037 0.032 0.000 0.871 110 A CB 0.095 19.122 19.000 0.045 0.000 1.166 110 A HN 2.567 nan 8.150 nan 0.000 0.522 111 G N 2.097 110.907 108.800 0.016 0.000 2.550 111 G HA2 0.165 4.125 3.960 0.001 0.000 0.277 111 G HA3 0.165 4.125 3.960 0.001 0.000 0.277 111 G C 0.722 175.623 174.900 0.001 0.000 1.190 111 G CA 0.279 45.380 45.100 0.003 0.000 0.971 111 G HN 1.957 nan 8.290 nan 0.000 0.559 112 G N -1.928 106.864 108.800 -0.013 0.000 2.557 112 G HA2 0.630 4.591 3.960 0.001 0.000 0.302 112 G HA3 0.630 4.591 3.960 0.001 0.000 0.302 112 G C 1.122 176.019 174.900 -0.004 0.000 1.311 112 G CA 0.350 45.441 45.100 -0.014 0.000 1.030 112 G HN 1.387 nan 8.290 nan 0.000 0.509 113 L N -0.706 120.517 121.223 -0.001 0.000 2.042 113 L HA 0.079 4.419 4.340 0.001 0.000 0.210 113 L C 2.158 179.031 176.870 0.005 0.000 1.076 113 L CA 1.620 56.464 54.840 0.008 0.000 0.749 113 L CB -0.278 41.788 42.059 0.012 0.000 0.893 113 L HN 0.416 nan 8.230 nan 0.000 0.432 114 L N -0.556 120.666 121.223 -0.001 0.000 2.685 114 L HA 0.161 4.502 4.340 0.001 0.000 0.233 114 L C 0.120 176.988 176.870 -0.003 0.000 1.173 114 L CA -0.628 54.212 54.840 -0.000 0.000 0.961 114 L CB 0.037 42.096 42.059 -0.001 0.000 1.217 114 L HN -0.107 nan 8.230 nan 0.000 0.478 115 V N 1.042 120.954 119.914 -0.003 0.000 2.585 115 V HA -0.075 4.045 4.120 0.001 0.000 0.296 115 V C 0.769 176.864 176.094 0.002 0.000 1.035 115 V CA -0.041 62.257 62.300 -0.003 0.000 1.084 115 V CB 1.106 32.928 31.823 -0.001 0.000 0.953 115 V HN 0.342 nan 8.190 nan 0.000 0.483 116 E N 4.147 124.346 120.200 -0.001 0.000 2.290 116 E HA 0.203 4.554 4.350 0.001 0.000 0.277 116 E C 0.239 176.844 176.600 0.008 0.000 1.035 116 E CA -0.318 56.083 56.400 0.001 0.000 0.873 116 E CB 0.707 30.403 29.700 -0.006 0.000 1.029 116 E HN 0.664 nan 8.360 nan 0.000 0.419 117 L N 3.089 124.324 121.223 0.019 0.000 2.537 117 L HA 0.411 4.752 4.340 0.001 0.000 0.224 117 L C 0.536 177.430 176.870 0.041 0.000 1.065 117 L CA 0.100 54.962 54.840 0.036 0.000 0.860 117 L CB 0.508 42.588 42.059 0.035 0.000 1.086 117 L HN 0.512 nan 8.230 nan 0.000 0.482 118 A N -0.158 122.678 122.820 0.027 0.000 2.572 118 A HA 0.553 4.873 4.320 0.001 0.000 0.295 118 A C -1.218 176.375 177.584 0.014 0.000 1.072 118 A CA -0.429 51.623 52.037 0.026 0.000 0.691 118 A CB 1.627 20.642 19.000 0.025 0.000 1.291 118 A HN 0.003 nan 8.150 nan 0.000 0.404 119 E N 1.278 121.486 120.200 0.013 0.000 2.313 119 E HA 0.545 4.896 4.350 0.001 0.000 0.276 119 E C -2.324 174.280 176.600 0.007 0.000 1.031 119 E CA -1.219 55.185 56.400 0.007 0.000 0.857 119 E CB 0.760 30.464 29.700 0.006 0.000 1.040 119 E HN 0.394 nan 8.360 nan 0.000 0.408 120 P HA 0.285 nan 4.420 nan 0.000 0.295 120 P C -0.228 177.073 177.300 0.002 0.000 1.397 120 P CA -0.498 62.603 63.100 0.002 0.000 0.903 120 P CB 1.125 32.826 31.700 0.001 0.000 1.028 121 G N 2.426 111.227 108.800 0.001 0.000 2.249 121 G HA2 -0.208 3.753 3.960 0.001 0.000 0.273 121 G HA3 -0.208 3.753 3.960 0.001 0.000 0.273 121 G C 0.031 174.934 174.900 0.004 0.000 1.036 121 G CA -0.144 44.957 45.100 0.001 0.000 0.824 121 G HN 0.497 nan 8.290 nan 0.000 0.504 122 V N 1.348 121.266 119.914 0.006 0.000 2.521 122 V HA 0.586 4.706 4.120 0.001 0.000 0.286 122 V C 1.117 177.218 176.094 0.010 0.000 1.034 122 V CA 0.684 62.989 62.300 0.008 0.000 1.045 122 V CB 1.035 32.864 31.823 0.011 0.000 0.974 122 V HN 0.860 nan 8.190 nan 0.000 0.480 123 T N 2.238 116.798 114.554 0.010 0.000 2.910 123 T HA 0.439 4.790 4.350 0.001 0.000 0.287 123 T C 0.966 175.673 174.700 0.013 0.000 1.050 123 T CA -0.740 61.367 62.100 0.011 0.000 1.011 123 T CB 1.391 70.264 68.868 0.009 0.000 1.195 123 T HN 0.313 nan 8.240 nan 0.000 0.540 124 L N 0.279 121.511 121.223 0.015 0.000 2.187 124 L HA -0.075 4.266 4.340 0.001 0.000 0.213 124 L C 2.914 179.793 176.870 0.015 0.000 1.100 124 L CA 1.580 56.430 54.840 0.016 0.000 0.765 124 L CB -0.437 41.633 42.059 0.019 0.000 0.904 124 L HN 0.832 nan 8.230 nan 0.000 0.437 125 R N -0.125 120.384 120.500 0.014 0.000 2.073 125 R HA -0.184 4.157 4.340 0.001 0.000 0.234 125 R C 1.824 178.131 176.300 0.011 0.000 1.134 125 R CA 1.918 58.026 56.100 0.014 0.000 0.952 125 R CB -0.084 30.223 30.300 0.013 0.000 0.850 125 R HN 0.382 nan 8.270 nan 0.000 0.433 126 D N -0.134 120.272 120.400 0.010 0.000 2.117 126 D HA -0.124 4.516 4.640 0.001 0.000 0.197 126 D C 1.937 178.241 176.300 0.007 0.000 0.987 126 D CA 1.200 55.205 54.000 0.008 0.000 0.829 126 D CB -0.079 40.726 40.800 0.007 0.000 0.961 126 D HN 0.123 nan 8.370 nan 0.000 0.460 127 V N 1.575 121.494 119.914 0.008 0.000 2.427 127 V HA -0.201 3.920 4.120 0.001 0.000 0.248 127 V C 2.569 178.666 176.094 0.006 0.000 1.051 127 V CA 1.586 63.891 62.300 0.007 0.000 1.048 127 V CB -0.748 31.080 31.823 0.009 0.000 0.666 127 V HN 0.157 nan 8.190 nan 0.000 0.456 128 A N 0.069 122.894 122.820 0.008 0.000 1.902 128 A HA -0.151 4.169 4.320 0.001 0.000 0.217 128 A C 2.377 179.964 177.584 0.006 0.000 1.181 128 A CA 2.106 54.148 52.037 0.009 0.000 0.623 128 A CB -0.619 18.390 19.000 0.014 0.000 0.818 128 A HN 0.362 nan 8.150 nan 0.000 0.443 129 V N 0.576 120.493 119.914 0.006 0.000 2.358 129 V HA -0.227 3.894 4.120 0.001 0.000 0.246 129 V C 2.133 178.226 176.094 -0.000 0.000 1.047 129 V CA 2.119 64.421 62.300 0.004 0.000 1.035 129 V CB -0.904 30.922 31.823 0.005 0.000 0.658 129 V HN 0.464 nan 8.190 nan 0.000 0.452 130 D N 0.711 121.110 120.400 -0.001 0.000 2.133 130 D HA -0.136 4.504 4.640 0.001 0.000 0.195 130 D C 1.753 178.047 176.300 -0.010 0.000 0.997 130 D CA 2.020 56.017 54.000 -0.005 0.000 0.840 130 D CB -0.166 40.632 40.800 -0.003 0.000 0.947 130 D HN 0.573 nan 8.370 nan 0.000 0.452 131 V N -3.578 116.330 119.914 -0.009 0.000 3.214 131 V HA 0.665 4.786 4.120 0.001 0.000 0.330 131 V C 0.737 176.822 176.094 -0.015 0.000 1.403 131 V CA 0.213 62.503 62.300 -0.016 0.000 1.143 131 V CB -0.232 31.582 31.823 -0.015 0.000 1.098 131 V HN 0.139 nan 8.190 nan 0.000 0.463 132 A N -0.174 122.641 122.820 -0.009 0.000 2.745 132 A HA 0.024 4.345 4.320 0.001 0.000 0.296 132 A C 0.714 178.296 177.584 -0.003 0.000 1.500 132 A CA 0.855 52.888 52.037 -0.006 0.000 0.766 132 A CB -1.880 17.113 19.000 -0.011 0.000 1.030 132 A HN 2.308 nan 8.150 nan 0.000 0.489 133 A N -0.368 122.452 122.820 0.001 0.000 2.306 133 A HA 0.866 5.186 4.320 0.001 0.000 0.314 133 A C 0.738 178.331 177.584 0.016 0.000 1.164 133 A CA 0.394 52.434 52.037 0.005 0.000 0.822 133 A CB 0.637 19.640 19.000 0.005 0.000 1.130 133 A HN 2.272 nan 8.150 nan 0.000 0.496 134 A N 0.965 123.798 122.820 0.022 0.000 2.313 134 A HA 0.690 5.010 4.320 0.001 0.000 0.261 134 A C 0.471 178.083 177.584 0.047 0.000 1.090 134 A CA 0.227 52.287 52.037 0.039 0.000 0.807 134 A CB 0.286 19.319 19.000 0.054 0.000 1.055 134 A HN 2.200 nan 8.150 nan 0.000 0.492 135 A N 0.180 123.035 122.820 0.059 0.000 2.343 135 A HA 0.615 4.935 4.320 0.001 0.000 0.316 135 A C -0.952 176.683 177.584 0.084 0.000 1.104 135 A CA -0.434 51.640 52.037 0.061 0.000 0.768 135 A CB 0.840 19.868 19.000 0.047 0.000 1.213 135 A HN 1.169 nan 8.150 nan 0.000 0.456 136 L N 3.336 124.616 121.223 0.096 0.000 2.282 136 L HA 0.626 4.967 4.340 0.001 0.000 0.288 136 L C -0.768 176.155 176.870 0.088 0.000 1.033 136 L CA -0.159 54.753 54.840 0.119 0.000 0.807 136 L CB 1.679 43.836 42.059 0.164 0.000 1.209 136 L HN 0.415 nan 8.230 nan 0.000 0.423 137 V N 6.091 126.047 119.914 0.070 0.000 2.347 137 V HA 0.409 4.530 4.120 0.001 0.000 0.280 137 V C -0.152 175.976 176.094 0.055 0.000 1.021 137 V CA -0.742 61.591 62.300 0.055 0.000 0.847 137 V CB 1.516 33.363 31.823 0.040 0.000 0.990 137 V HN 0.498 nan 8.190 nan 0.000 0.444 138 V N 6.435 126.386 119.914 0.062 0.000 2.465 138 V HA 0.599 4.720 4.120 0.001 0.000 0.279 138 V C 0.086 176.214 176.094 0.056 0.000 1.045 138 V CA -0.274 62.064 62.300 0.064 0.000 0.938 138 V CB 1.613 33.483 31.823 0.078 0.000 0.986 138 V HN 0.773 nan 8.190 nan 0.000 0.467 139 V N 1.692 121.639 119.914 0.055 0.000 3.040 139 V HA 0.869 4.989 4.120 0.001 0.000 0.312 139 V C -0.004 176.135 176.094 0.075 0.000 1.115 139 V CA -0.445 61.892 62.300 0.062 0.000 0.998 139 V CB 2.025 33.878 31.823 0.051 0.000 1.042 139 V HN 0.877 nan 8.190 nan 0.000 0.433 140 T N -0.104 114.502 114.554 0.087 0.000 2.847 140 T HA 0.702 5.053 4.350 0.001 0.000 0.279 140 T C 0.812 175.581 174.700 0.115 0.000 0.984 140 T CA -0.017 62.142 62.100 0.098 0.000 0.988 140 T CB 1.551 70.473 68.868 0.089 0.000 1.040 140 T HN 1.811 nan 8.240 nan 0.000 0.528 141 A N 0.580 123.489 122.820 0.148 0.000 2.379 141 A HA 0.288 4.609 4.320 0.001 0.000 0.236 141 A C 0.466 178.112 177.584 0.104 0.000 1.272 141 A CA -0.419 51.730 52.037 0.187 0.000 0.886 141 A CB -0.390 18.828 19.000 0.362 0.000 0.962 141 A HN 0.826 nan 8.150 nan 0.000 0.504 142 D N -0.570 119.872 120.400 0.070 0.000 2.348 142 D HA 0.319 4.959 4.640 0.001 0.000 0.249 142 D C 0.035 176.352 176.300 0.027 0.000 1.110 142 D CA -0.262 53.761 54.000 0.038 0.000 0.967 142 D CB 0.806 41.628 40.800 0.038 0.000 1.139 142 D HN 0.134 nan 8.370 nan 0.000 0.466 143 L N 0.709 121.937 121.223 0.009 0.000 2.628 143 L HA 0.111 4.452 4.340 0.001 0.000 0.274 143 L C 1.567 178.420 176.870 -0.029 0.000 1.209 143 L CA 1.278 56.112 54.840 -0.010 0.000 0.930 143 L CB -0.059 41.993 42.059 -0.011 0.000 1.183 143 L HN 0.817 nan 8.230 nan 0.000 0.492 144 G N 1.342 110.096 108.800 -0.076 0.000 2.195 144 G HA2 -0.318 3.643 3.960 0.001 0.000 0.224 144 G HA3 -0.318 3.643 3.960 0.001 0.000 0.224 144 G C 0.861 175.621 174.900 -0.232 0.000 0.990 144 G CA 0.414 45.393 45.100 -0.202 0.000 0.639 144 G HN 0.624 nan 8.290 nan 0.000 0.514 145 T N 0.533 115.052 114.554 -0.059 0.000 2.777 145 T HA 0.098 4.449 4.350 0.001 0.000 0.266 145 T C 2.591 177.290 174.700 -0.003 0.000 1.040 145 T CA 1.765 63.874 62.100 0.015 0.000 1.141 145 T CB -0.233 68.667 68.868 0.053 0.000 0.868 145 T HN 0.401 nan 8.240 nan 0.000 0.444 146 L N 1.157 122.363 121.223 -0.029 0.000 2.012 146 L HA -0.101 4.239 4.340 0.001 0.000 0.210 146 L C 2.716 179.570 176.870 -0.027 0.000 1.073 146 L CA 1.834 56.662 54.840 -0.020 0.000 0.748 146 L CB -0.781 41.264 42.059 -0.022 0.000 0.891 146 L HN 0.340 nan 8.230 nan 0.000 0.431 147 N N -0.103 118.549 118.700 -0.080 0.000 2.058 147 N HA -0.215 4.526 4.740 0.001 0.000 0.191 147 N C 1.869 177.386 175.510 0.013 0.000 1.037 147 N CA 1.753 54.759 53.050 -0.073 0.000 0.848 147 N CB -0.192 38.200 38.487 -0.158 0.000 1.021 147 N HN 0.379 nan 8.380 nan 0.000 0.422 148 H N -1.761 117.316 119.070 0.011 0.000 2.387 148 H HA -0.090 4.466 4.556 0.000 0.000 0.299 148 H C 2.028 177.364 175.328 0.013 0.000 1.090 148 H CA 1.588 57.644 56.048 0.013 0.000 1.332 148 H CB -0.100 29.671 29.762 0.015 0.000 1.386 148 H HN 0.405 nan 8.280 nan 0.000 0.516 149 T N -0.028 114.601 114.554 0.125 0.000 2.896 149 T HA -0.084 4.267 4.350 0.001 0.000 0.263 149 T C 1.858 176.587 174.700 0.049 0.000 1.050 149 T CA 0.982 63.126 62.100 0.073 0.000 1.140 149 T CB 0.077 68.975 68.868 0.051 0.000 0.877 149 T HN 0.200 nan 8.240 nan 0.000 0.457 150 K N 0.185 120.608 120.400 0.039 0.000 2.097 150 K HA 0.026 4.347 4.320 0.001 0.000 0.206 150 K C 2.149 178.770 176.600 0.034 0.000 1.049 150 K CA 1.058 57.361 56.287 0.027 0.000 0.933 150 K CB -0.294 32.216 32.500 0.016 0.000 0.717 150 K HN 0.192 nan 8.250 nan 0.000 0.442 151 L N 0.940 122.193 121.223 0.050 0.000 2.017 151 L HA -0.178 4.163 4.340 0.001 0.000 0.208 151 L C 2.159 179.054 176.870 0.042 0.000 1.073 151 L CA 1.891 56.762 54.840 0.052 0.000 0.745 151 L CB -1.113 40.994 42.059 0.081 0.000 0.894 151 L HN 0.206 nan 8.230 nan 0.000 0.432 152 T N -0.508 114.074 114.554 0.046 0.000 2.737 152 T HA -0.142 4.209 4.350 0.001 0.000 0.265 152 T C 2.072 176.789 174.700 0.029 0.000 1.038 152 T CA 1.005 63.126 62.100 0.035 0.000 1.144 152 T CB -0.279 68.611 68.868 0.037 0.000 0.866 152 T HN 0.176 nan 8.240 nan 0.000 0.434 153 L N 1.078 122.319 121.223 0.028 0.000 2.043 153 L HA -0.202 4.139 4.340 0.001 0.000 0.212 153 L C 2.846 179.728 176.870 0.020 0.000 1.075 153 L CA 2.044 56.898 54.840 0.022 0.000 0.752 153 L CB -0.633 41.437 42.059 0.018 0.000 0.891 153 L HN 0.542 nan 8.230 nan 0.000 0.432 154 E N 0.235 120.447 120.200 0.020 0.000 2.216 154 E HA -0.118 4.233 4.350 0.001 0.000 0.192 154 E C 2.081 178.691 176.600 0.017 0.000 0.988 154 E CA 0.893 57.303 56.400 0.017 0.000 0.834 154 E CB -0.049 29.660 29.700 0.016 0.000 0.772 154 E HN 0.356 nan 8.360 nan 0.000 0.479 155 A N 1.440 124.271 122.820 0.019 0.000 1.929 155 A HA -0.021 4.300 4.320 0.001 0.000 0.216 155 A C 2.199 179.793 177.584 0.016 0.000 1.176 155 A CA 0.911 52.958 52.037 0.017 0.000 0.628 155 A CB -0.554 18.456 19.000 0.017 0.000 0.816 155 A HN 0.299 nan 8.150 nan 0.000 0.444 156 L N -0.684 120.550 121.223 0.018 0.000 1.994 156 L HA -0.197 4.144 4.340 0.001 0.000 0.208 156 L C 3.121 180.001 176.870 0.017 0.000 1.071 156 L CA 1.210 56.062 54.840 0.019 0.000 0.745 156 L CB -0.661 41.411 42.059 0.023 0.000 0.892 156 L HN 0.409 nan 8.230 nan 0.000 0.431 157 A N 0.088 122.917 122.820 0.016 0.000 1.986 157 A HA -0.223 4.097 4.320 0.001 0.000 0.220 157 A C 2.435 180.026 177.584 0.012 0.000 1.171 157 A CA 1.815 53.861 52.037 0.014 0.000 0.640 157 A CB -0.747 18.261 19.000 0.013 0.000 0.811 157 A HN 0.448 nan 8.150 nan 0.000 0.451 158 A N -2.009 120.818 122.820 0.012 0.000 2.121 158 A HA -0.055 4.266 4.320 0.001 0.000 0.218 158 A C 1.734 179.324 177.584 0.010 0.000 1.154 158 A CA 1.368 53.411 52.037 0.011 0.000 0.679 158 A CB -0.101 18.906 19.000 0.011 0.000 0.795 158 A HN 0.442 nan 8.150 nan 0.000 0.458 159 Q N -1.217 118.590 119.800 0.011 0.000 2.135 159 Q HA 0.164 4.505 4.340 0.001 0.000 0.222 159 Q C -0.570 175.437 176.000 0.011 0.000 0.808 159 Q CA -0.027 55.782 55.803 0.010 0.000 1.049 159 Q CB 0.558 29.302 28.738 0.010 0.000 1.168 159 Q HN 0.754 nan 8.270 nan 0.000 0.483 160 Q N -0.589 119.218 119.800 0.012 0.000 2.435 160 Q HA -0.162 4.179 4.340 0.001 0.000 0.286 160 Q C -0.458 175.551 176.000 0.015 0.000 1.229 160 Q CA 0.442 56.252 55.803 0.013 0.000 0.884 160 Q CB -1.894 26.851 28.738 0.011 0.000 1.245 160 Q HN 0.072 nan 8.270 nan 0.000 0.488 161 V N 0.790 120.714 119.914 0.016 0.000 2.427 161 V HA 0.203 4.324 4.120 0.001 0.000 0.268 161 V C 0.948 177.057 176.094 0.025 0.000 1.046 161 V CA 0.266 62.578 62.300 0.020 0.000 0.970 161 V CB 1.488 33.323 31.823 0.020 0.000 1.001 161 V HN 0.448 nan 8.190 nan 0.000 0.476 165 G N -1.054 107.772 108.800 0.044 0.000 2.351 165 G HA2 0.493 4.453 3.960 0.001 0.000 0.353 165 G HA3 0.493 4.453 3.960 0.001 0.000 0.353 165 G C -1.717 173.162 174.900 -0.035 0.000 1.358 165 G CA -0.505 44.555 45.100 -0.067 0.000 0.995 165 G HN 0.822 nan 8.290 nan 0.000 0.611 166 L N -0.454 120.725 121.223 -0.075 0.000 2.344 166 L HA 0.846 5.186 4.340 0.001 0.000 0.272 166 L C 0.459 177.294 176.870 -0.057 0.000 1.035 166 L CA -1.093 53.720 54.840 -0.045 0.000 0.807 166 L CB 1.652 43.677 42.059 -0.055 0.000 1.237 166 L HN 0.609 nan 8.230 nan 0.000 0.442 167 V N 3.160 123.069 119.914 -0.009 0.000 2.638 167 V HA 0.449 4.570 4.120 0.001 0.000 0.306 167 V C -0.128 175.956 176.094 -0.016 0.000 1.052 167 V CA -0.648 61.639 62.300 -0.022 0.000 0.885 167 V CB 2.049 33.923 31.823 0.085 0.000 0.999 167 V HN 0.489 nan 8.190 nan 0.000 0.424 168 I N 3.488 124.022 120.570 -0.059 0.000 2.396 168 I HA 0.258 4.428 4.170 0.001 0.000 0.289 168 I C 1.657 177.800 176.117 0.042 0.000 1.056 168 I CA 0.404 61.706 61.300 0.004 0.000 1.365 168 I CB 1.316 39.314 38.000 -0.002 0.000 1.407 168 I HN 0.816 nan 8.210 nan 0.000 0.509 169 G N 3.769 112.614 108.800 0.075 0.000 2.448 169 G HA2 -0.117 3.844 3.960 0.001 0.000 0.218 169 G HA3 -0.117 3.844 3.960 0.001 0.000 0.218 169 G C 0.661 175.620 174.900 0.099 0.000 1.135 169 G CA 0.372 45.524 45.100 0.086 0.000 0.784 169 G HN 0.517 nan 8.290 nan 0.000 0.543 170 S N -0.813 114.961 115.700 0.123 0.000 2.750 170 S HA 0.417 4.887 4.470 0.001 0.000 0.276 170 S C -1.739 172.991 174.600 0.217 0.000 1.165 170 S CA -0.843 57.437 58.200 0.133 0.000 1.047 170 S CB 0.464 63.715 63.200 0.085 0.000 1.056 170 S HN 0.290 nan 8.310 nan 0.000 0.481 171 W N 8.006 129.292 121.300 -0.023 0.000 2.376 171 W HA 0.445 5.106 4.660 0.001 0.000 0.312 171 W C -2.891 173.615 176.519 -0.022 0.000 1.060 171 W CA -2.520 54.807 57.345 -0.029 0.000 1.221 171 W CB 1.785 31.216 29.460 -0.048 0.000 1.281 171 W HN 0.452 nan 8.180 nan 0.000 0.456 172 P HA 0.032 nan 4.420 nan 0.000 0.282 172 P C -0.571 176.373 177.300 -0.594 0.000 1.274 172 P CA 0.045 62.852 63.100 -0.488 0.000 0.770 172 P CB 1.254 32.691 31.700 -0.439 0.000 0.867 173 D N 4.771 125.009 120.400 -0.270 0.000 2.304 173 D HA 0.184 4.825 4.640 0.001 0.000 0.250 173 D C -1.783 174.423 176.300 -0.157 0.000 1.107 173 D CA -1.142 52.765 54.000 -0.155 0.000 0.885 173 D CB -0.529 40.245 40.800 -0.043 0.000 1.192 173 D HN 0.201 nan 8.370 nan 0.000 0.436 174 P HA -0.108 nan 4.420 nan 0.000 0.075 174 P C -2.536 174.623 177.300 -0.234 0.000 0.861 174 P CA -0.093 62.923 63.100 -0.140 0.000 1.017 174 P CB -0.719 30.928 31.700 -0.088 0.000 1.762 175 P HA 0.210 nan 4.420 nan 0.000 0.282 175 P C 0.872 178.044 177.300 -0.212 0.000 1.274 175 P CA 0.230 63.073 63.100 -0.429 0.000 0.770 175 P CB 1.098 32.484 31.700 -0.524 0.000 0.867 176 G N 2.283 110.971 108.800 -0.187 0.000 2.593 176 G HA2 0.019 3.979 3.960 0.001 0.000 0.279 176 G HA3 0.019 3.979 3.960 0.001 0.000 0.279 176 G C 1.067 175.928 174.900 -0.066 0.000 1.329 176 G CA -0.534 44.503 45.100 -0.104 0.000 1.036 176 G HN 0.444 nan 8.290 nan 0.000 0.555 177 L N -0.777 120.424 121.223 -0.038 0.000 2.044 177 L HA -0.069 4.271 4.340 0.001 0.000 0.205 177 L C 3.096 179.966 176.870 -0.001 0.000 1.075 177 L CA 0.404 55.236 54.840 -0.013 0.000 0.747 177 L CB -0.605 41.447 42.059 -0.011 0.000 0.903 177 L HN 0.318 nan 8.230 nan 0.000 0.435 178 V N 0.266 120.174 119.914 -0.010 0.000 2.237 178 V HA -0.319 3.802 4.120 0.001 0.000 0.245 178 V C 2.807 178.916 176.094 0.025 0.000 1.046 178 V CA 1.899 64.200 62.300 0.003 0.000 1.007 178 V CB -1.085 30.734 31.823 -0.007 0.000 0.638 178 V HN 0.479 nan 8.190 nan 0.000 0.445 179 A N 0.223 123.041 122.820 -0.003 0.000 1.884 179 A HA -0.273 4.048 4.320 0.001 0.000 0.219 179 A C 2.442 180.143 177.584 0.195 0.000 1.197 179 A CA 2.931 54.982 52.037 0.024 0.000 0.637 179 A CB -1.108 17.762 19.000 -0.215 0.000 0.827 179 A HN 0.648 nan 8.150 nan 0.000 0.450 180 A N -1.015 121.891 122.820 0.143 0.000 1.877 180 A HA -0.127 4.194 4.320 0.001 0.000 0.216 180 A C 2.519 180.199 177.584 0.160 0.000 1.186 180 A CA 2.425 54.609 52.037 0.245 0.000 0.620 180 A CB -1.127 17.956 19.000 0.139 0.000 0.822 180 A HN 0.720 nan 8.150 nan 0.000 0.443 181 S N 0.082 115.836 115.700 0.091 0.000 2.359 181 S HA -0.231 4.239 4.470 0.001 0.000 0.224 181 S C 1.994 176.631 174.600 0.060 0.000 1.035 181 S CA 1.819 60.054 58.200 0.057 0.000 1.018 181 S CB -0.619 62.601 63.200 0.033 0.000 0.876 181 S HN 0.624 nan 8.310 nan 0.000 0.448 182 N N 1.254 120.003 118.700 0.081 0.000 2.104 182 N HA -0.096 4.645 4.740 0.001 0.000 0.190 182 N C 1.884 177.434 175.510 0.066 0.000 1.024 182 N CA 1.240 54.334 53.050 0.073 0.000 0.853 182 N CB -0.608 37.931 38.487 0.087 0.000 1.008 182 N HN 0.538 nan 8.380 nan 0.000 0.424 183 R N 0.394 120.959 120.500 0.107 0.000 2.091 183 R HA 0.015 4.356 4.340 0.001 0.000 0.238 183 R C 2.140 178.412 176.300 -0.047 0.000 1.136 183 R CA 1.407 57.497 56.100 -0.017 0.000 0.959 183 R CB -0.210 30.004 30.300 -0.143 0.000 0.856 183 R HN 0.034 nan 8.270 nan 0.000 0.437 184 S N -0.337 115.359 115.700 -0.006 0.000 2.383 184 S HA -0.064 4.406 4.470 0.001 0.000 0.227 184 S C 1.754 176.341 174.600 -0.021 0.000 1.026 184 S CA 1.071 59.259 58.200 -0.020 0.000 0.981 184 S CB -0.043 63.157 63.200 0.000 0.000 0.818 184 S HN 0.578 nan 8.310 nan 0.000 0.472 185 A N 0.872 123.687 122.820 -0.008 0.000 1.929 185 A HA 0.115 4.435 4.320 0.001 0.000 0.216 185 A C 2.030 179.603 177.584 -0.019 0.000 1.176 185 A CA 0.826 52.857 52.037 -0.010 0.000 0.628 185 A CB -0.516 18.483 19.000 -0.001 0.000 0.816 185 A HN 0.470 nan 8.150 nan 0.000 0.444 186 L N -0.621 120.588 121.223 -0.024 0.000 2.046 186 L HA -0.169 4.172 4.340 0.001 0.000 0.208 186 L C 3.006 179.843 176.870 -0.054 0.000 1.077 186 L CA 1.109 55.928 54.840 -0.035 0.000 0.747 186 L CB -0.466 41.570 42.059 -0.040 0.000 0.896 186 L HN 0.400 nan 8.230 nan 0.000 0.432 187 A N -0.180 122.597 122.820 -0.071 0.000 2.070 187 A HA -0.173 4.147 4.320 0.001 0.000 0.220 187 A C 2.359 179.908 177.584 -0.059 0.000 1.159 187 A CA 1.246 53.234 52.037 -0.081 0.000 0.656 187 A CB -0.442 18.499 19.000 -0.098 0.000 0.800 187 A HN 0.338 nan 8.150 nan 0.000 0.453 188 R N -0.185 120.289 120.500 -0.043 0.000 2.090 188 R HA 0.002 4.343 4.340 0.001 0.000 0.228 188 R C 2.006 178.289 176.300 -0.028 0.000 1.110 188 R CA 1.548 57.629 56.100 -0.032 0.000 0.973 188 R CB -0.396 29.890 30.300 -0.023 0.000 0.869 188 R HN 0.811 nan 8.270 nan 0.000 0.440 189 I N -3.270 117.284 120.570 -0.027 0.000 3.603 189 I HA 0.325 4.496 4.170 0.001 0.000 0.297 189 I C 0.444 176.547 176.117 -0.025 0.000 1.269 189 I CA 0.085 61.373 61.300 -0.021 0.000 1.361 189 I CB 0.304 38.296 38.000 -0.013 0.000 1.063 189 I HN -0.056 nan 8.210 nan 0.000 0.448 190 A N 0.758 123.555 122.820 -0.038 0.000 2.566 190 A HA 0.586 4.907 4.320 0.001 0.000 0.290 190 A C -1.069 176.471 177.584 -0.075 0.000 1.071 190 A CA -0.702 51.307 52.037 -0.047 0.000 0.658 190 A CB 0.732 19.709 19.000 -0.038 0.000 1.285 190 A HN 0.171 nan 8.150 nan 0.000 0.427 191 M N 1.056 120.600 119.600 -0.095 0.000 2.238 191 M HA 0.377 4.858 4.480 0.001 0.000 0.350 191 M C -0.628 175.568 176.300 -0.174 0.000 1.321 191 M CA 0.384 55.598 55.300 -0.144 0.000 1.097 191 M CB 0.627 33.117 32.600 -0.182 0.000 1.713 191 M HN 0.403 nan 8.290 nan 0.000 0.455 192 V N 7.365 127.164 119.914 -0.191 0.000 2.334 192 V HA 0.256 4.377 4.120 0.001 0.000 0.267 192 V C 1.147 177.074 176.094 -0.278 0.000 1.040 192 V CA -0.589 61.581 62.300 -0.216 0.000 0.866 192 V CB 0.621 32.311 31.823 -0.221 0.000 1.019 192 V HN 0.803 nan 8.190 nan 0.000 0.468 193 R N 3.175 123.483 120.500 -0.321 0.000 2.090 193 R HA 0.269 4.610 4.340 0.001 0.000 0.228 193 R C 0.627 176.726 176.300 -0.334 0.000 1.110 193 R CA 1.113 56.976 56.100 -0.395 0.000 0.973 193 R CB -0.136 29.817 30.300 -0.578 0.000 0.869 193 R HN 0.736 nan 8.270 nan 0.000 0.440 194 A N -0.736 121.847 122.820 -0.395 0.000 2.610 194 A HA 0.750 5.071 4.320 0.001 0.000 0.291 194 A C -1.681 175.658 177.584 -0.408 0.000 1.086 194 A CA -0.166 51.523 52.037 -0.580 0.000 0.677 194 A CB 1.586 19.813 19.000 -1.288 0.000 1.278 194 A HN 0.117 nan 8.150 nan 0.000 0.414 195 A N 1.276 123.858 122.820 -0.396 0.000 2.466 195 A HA 0.616 4.937 4.320 0.001 0.000 0.291 195 A C -0.714 176.775 177.584 -0.158 0.000 1.234 195 A CA -0.345 51.522 52.037 -0.284 0.000 0.752 195 A CB 0.018 18.701 19.000 -0.528 0.000 1.153 195 A HN 0.852 nan 8.150 nan 0.000 0.458 196 L N 3.032 124.206 121.223 -0.081 0.000 2.410 196 L HA 0.242 4.583 4.340 0.001 0.000 0.273 196 L C -2.088 174.824 176.870 0.069 0.000 1.144 196 L CA -1.672 53.144 54.840 -0.040 0.000 0.863 196 L CB 0.343 42.397 42.059 -0.009 0.000 1.140 196 L HN 0.380 nan 8.230 nan 0.000 0.463 197 P HA -0.097 nan 4.420 nan 0.000 0.264 197 P C -0.327 177.022 177.300 0.083 0.000 1.173 197 P CA 0.092 63.249 63.100 0.095 0.000 0.761 197 P CB 0.487 32.215 31.700 0.046 0.000 0.794 198 A N 3.426 126.287 122.820 0.070 0.000 2.520 198 A HA 0.420 4.741 4.320 0.001 0.000 0.245 198 A C 1.546 179.158 177.584 0.046 0.000 1.072 198 A CA 0.724 52.788 52.037 0.046 0.000 0.761 198 A CB -1.189 17.811 19.000 0.001 0.000 1.004 198 A HN 0.890 nan 8.150 nan 0.000 0.499 199 G N 0.718 109.553 108.800 0.059 0.000 2.157 199 G HA2 -0.001 3.960 3.960 0.001 0.000 0.248 199 G HA3 -0.001 3.960 3.960 0.001 0.000 0.248 199 G C 1.163 176.124 174.900 0.101 0.000 0.979 199 G CA 1.023 46.163 45.100 0.066 0.000 0.650 199 G HN 2.011 nan 8.290 nan 0.000 0.529 200 A N 0.184 123.079 122.820 0.124 0.000 1.986 200 A HA 0.266 4.587 4.320 0.001 0.000 0.220 200 A C 2.651 180.451 177.584 0.360 0.000 1.171 200 A CA 2.556 54.713 52.037 0.199 0.000 0.640 200 A CB -0.600 18.491 19.000 0.151 0.000 0.811 200 A HN 1.879 nan 8.150 nan 0.000 0.451 201 A N -0.323 122.641 122.820 0.241 0.000 2.238 201 A HA 0.243 4.563 4.320 0.001 0.000 0.208 201 A C 1.828 179.452 177.584 0.067 0.000 1.177 201 A CA 1.250 53.381 52.037 0.156 0.000 0.804 201 A CB -0.437 18.622 19.000 0.098 0.000 0.823 201 A HN 0.913 nan 8.150 nan 0.000 0.482 202 S N -0.833 114.923 115.700 0.092 0.000 2.593 202 S HA 0.432 4.903 4.470 0.001 0.000 0.236 202 S C 0.226 174.871 174.600 0.076 0.000 0.991 202 S CA -0.495 57.739 58.200 0.056 0.000 0.963 202 S CB -0.465 62.762 63.200 0.045 0.000 0.865 202 S HN 0.315 nan 8.310 nan 0.000 0.488 203 L N 2.255 123.562 121.223 0.140 0.000 2.439 203 L HA 0.351 4.692 4.340 0.001 0.000 0.269 203 L C 0.175 177.114 176.870 0.114 0.000 1.179 203 L CA -0.470 54.466 54.840 0.160 0.000 0.828 203 L CB 0.230 42.451 42.059 0.271 0.000 1.106 203 L HN 0.139 nan 8.230 nan 0.000 0.467 204 D N 0.611 121.067 120.400 0.094 0.000 2.360 204 D HA 0.155 4.796 4.640 0.001 0.000 0.242 204 D C 0.804 177.168 176.300 0.106 0.000 1.184 204 D CA 0.164 54.203 54.000 0.065 0.000 0.930 204 D CB 1.263 42.093 40.800 0.050 0.000 1.161 204 D HN 0.605 nan 8.370 nan 0.000 0.447 205 A N 1.265 124.126 122.820 0.068 0.000 1.917 205 A HA -0.133 4.188 4.320 0.001 0.000 0.219 205 A C 2.053 179.723 177.584 0.143 0.000 1.182 205 A CA 2.325 54.419 52.037 0.096 0.000 0.633 205 A CB -1.109 17.918 19.000 0.045 0.000 0.819 205 A HN 0.623 nan 8.150 nan 0.000 0.448 206 G N -0.674 108.185 108.800 0.098 0.000 2.421 206 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 206 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 206 G C 1.244 176.200 174.900 0.094 0.000 1.171 206 G CA 1.111 46.261 45.100 0.084 0.000 0.775 206 G HN 0.494 nan 8.290 nan 0.000 0.543 207 D N -0.294 120.168 120.400 0.102 0.000 2.178 207 D HA -0.062 4.579 4.640 0.001 0.000 0.202 207 D C 1.959 178.329 176.300 0.117 0.000 0.974 207 D CA 0.423 54.479 54.000 0.093 0.000 0.841 207 D CB -0.102 40.750 40.800 0.087 0.000 0.953 207 D HN 0.324 nan 8.370 nan 0.000 0.478 208 F N 1.748 121.719 119.950 0.035 0.000 2.206 208 F HA -0.060 4.468 4.527 0.001 0.000 0.298 208 F C 2.281 178.113 175.800 0.054 0.000 1.090 208 F CA 1.133 59.160 58.000 0.044 0.000 1.323 208 F CB 0.016 39.041 39.000 0.042 0.000 1.028 208 F HN -0.113 nan 8.300 nan 0.000 0.492 209 A N 0.213 123.150 122.820 0.196 0.000 1.902 209 A HA -0.094 4.226 4.320 0.001 0.000 0.217 209 A C 2.323 179.923 177.584 0.025 0.000 1.181 209 A CA 1.789 53.891 52.037 0.108 0.000 0.623 209 A CB -1.420 17.649 19.000 0.115 0.000 0.818 209 A HN 0.455 nan 8.150 nan 0.000 0.443 210 A N -1.192 121.639 122.820 0.019 0.000 1.970 210 A HA 0.052 4.372 4.320 0.001 0.000 0.216 210 A C 2.162 179.729 177.584 -0.029 0.000 1.170 210 A CA 1.507 53.547 52.037 0.005 0.000 0.645 210 A CB -0.454 18.556 19.000 0.016 0.000 0.816 210 A HN 0.514 nan 8.150 nan 0.000 0.447 211 M N 0.277 119.833 119.600 -0.073 0.000 2.086 211 M HA -0.115 4.365 4.480 0.001 0.000 0.261 211 M C 1.954 178.167 176.300 -0.145 0.000 1.067 211 M CA 2.248 57.474 55.300 -0.123 0.000 1.116 211 M CB -0.741 31.751 32.600 -0.180 0.000 1.348 211 M HN 0.357 nan 8.290 nan 0.000 0.407 212 S N 1.040 116.627 115.700 -0.189 0.000 2.368 212 S HA -0.033 4.438 4.470 0.001 0.000 0.225 212 S C 2.052 176.710 174.600 0.097 0.000 1.030 212 S CA 1.310 59.470 58.200 -0.068 0.000 0.999 212 S CB -0.510 62.635 63.200 -0.092 0.000 0.844 212 S HN 0.685 nan 8.310 nan 0.000 0.459 213 A N 1.278 124.130 122.820 0.053 0.000 1.969 213 A HA 0.176 4.497 4.320 0.001 0.000 0.218 213 A C 2.261 179.885 177.584 0.067 0.000 1.169 213 A CA 1.564 53.646 52.037 0.076 0.000 0.635 213 A CB -0.800 18.228 19.000 0.046 0.000 0.810 213 A HN 0.506 nan 8.150 nan 0.000 0.445 214 A N -0.394 122.438 122.820 0.020 0.000 1.970 214 A HA 0.327 4.648 4.320 0.001 0.000 0.216 214 A C 2.402 179.962 177.584 -0.040 0.000 1.170 214 A CA 1.521 53.554 52.037 -0.006 0.000 0.645 214 A CB -0.734 18.251 19.000 -0.025 0.000 0.816 214 A HN 0.915 nan 8.150 nan 0.000 0.447 215 A N -1.040 121.732 122.820 -0.081 0.000 1.930 215 A HA 0.284 4.604 4.320 0.001 0.000 0.217 215 A C 0.629 177.986 177.584 -0.378 0.000 1.175 215 A CA 0.553 52.423 52.037 -0.279 0.000 0.627 215 A CB -0.320 18.425 19.000 -0.425 0.000 0.815 215 A HN 0.382 nan 8.150 nan 0.000 0.443 216 F N -0.648 119.307 119.950 0.009 0.000 2.507 216 F HA 0.402 4.929 4.527 0.001 0.000 0.327 216 F C 0.030 175.875 175.800 0.076 0.000 1.068 216 F CA -1.231 56.809 58.000 0.066 0.000 0.965 216 F CB 0.981 40.086 39.000 0.175 0.000 1.192 216 F HN -0.037 nan 8.300 nan 0.000 0.476 217 D N 2.097 122.678 120.400 0.302 0.000 2.363 217 D HA 0.013 4.654 4.640 0.001 0.000 0.263 217 D C 1.366 177.830 176.300 0.275 0.000 1.258 217 D CA 0.281 54.418 54.000 0.228 0.000 0.907 217 D CB 0.619 41.528 40.800 0.181 0.000 1.107 217 D HN 0.545 nan 8.370 nan 0.000 0.495 218 R N 3.751 124.355 120.500 0.173 0.000 2.127 218 R HA -0.193 4.147 4.340 0.001 0.000 0.238 218 R C 0.868 177.223 176.300 0.091 0.000 1.134 218 R CA 1.135 57.305 56.100 0.118 0.000 0.975 218 R CB 0.073 30.417 30.300 0.073 0.000 0.865 218 R HN 0.438 nan 8.270 nan 0.000 0.447 219 N N 0.029 118.795 118.700 0.110 0.000 2.142 219 N HA -0.198 4.543 4.740 0.001 0.000 0.186 219 N C 1.199 176.779 175.510 0.116 0.000 1.023 219 N CA 1.342 54.446 53.050 0.090 0.000 0.852 219 N CB -0.632 37.907 38.487 0.087 0.000 0.998 219 N HN 0.366 nan 8.380 nan 0.000 0.424 220 W N 2.126 123.435 121.300 0.015 0.000 2.355 220 W HA -0.133 4.527 4.660 0.001 0.000 0.309 220 W C 1.951 178.463 176.519 -0.012 0.000 1.206 220 W CA 1.141 58.493 57.345 0.012 0.000 1.284 220 W CB -0.540 28.941 29.460 0.035 0.000 1.145 220 W HN -0.217 nan 8.180 nan 0.000 0.502 221 V N 1.656 121.482 119.914 -0.147 0.000 2.233 221 V HA -0.340 3.780 4.120 0.001 0.000 0.247 221 V C 2.570 178.461 176.094 -0.338 0.000 1.050 221 V CA 2.672 64.727 62.300 -0.408 0.000 1.010 221 V CB -1.929 29.797 31.823 -0.161 0.000 0.637 221 V HN 0.345 nan 8.190 nan 0.000 0.444 222 A N 0.368 123.086 122.820 -0.170 0.000 1.986 222 A HA -0.125 4.196 4.320 0.001 0.000 0.220 222 A C 2.217 179.710 177.584 -0.152 0.000 1.171 222 A CA 1.941 53.901 52.037 -0.129 0.000 0.640 222 A CB -0.985 17.979 19.000 -0.061 0.000 0.811 222 A HN 0.611 nan 8.150 nan 0.000 0.451 223 G N -1.082 107.606 108.800 -0.185 0.000 2.985 223 G HA2 0.206 4.166 3.960 0.001 0.000 0.209 223 G HA3 0.206 4.166 3.960 0.001 0.000 0.209 223 G C 1.257 176.018 174.900 -0.232 0.000 1.165 223 G CA 0.313 45.315 45.100 -0.165 0.000 0.776 223 G HN 0.429 nan 8.290 nan 0.000 0.541 224 L N 0.227 121.230 121.223 -0.366 0.000 2.201 224 L HA -0.044 4.297 4.340 0.001 0.000 0.212 224 L C 2.371 179.123 176.870 -0.197 0.000 1.105 224 L CA 0.514 55.143 54.840 -0.352 0.000 0.775 224 L CB -0.039 41.724 42.059 -0.493 0.000 0.913 224 L HN 0.099 nan 8.230 nan 0.000 0.440 225 V N -0.507 119.309 119.914 -0.162 0.000 3.608 225 V HA 0.153 4.273 4.120 0.001 0.000 0.269 225 V C 1.688 177.737 176.094 -0.074 0.000 1.245 225 V CA 0.328 62.566 62.300 -0.102 0.000 1.138 225 V CB -0.937 30.832 31.823 -0.089 0.000 0.841 225 V HN 0.441 nan 8.190 nan 0.000 0.451 226 G N 0.000 108.752 108.800 -0.080 0.000 5.446 226 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 226 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 226 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925