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 2w3w_1_A DATA FIRST_RESID 3 DATA SEQUENCE RAEVGLVWAQ STSGVIGRGG DIPWSVPEDL TRFKEVTMGH TVIMGRRTWE DATA SEQUENCE SLPAKVRPLP GRRNVVVSRR PDFVAEGARV AGSLEAALAY AGSDPAPWVI DATA SEQUENCE GGAQIYLLAL PHATRCEVTE IEIDLRRDDD DALAPALDDS WVGETGEWLA DATA SEQUENCE SRSGLRYRFH SYRRD 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.293 176.300 -0.012 0.000 0.893 3 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 4 A N 1.665 124.475 122.820 -0.017 0.000 2.401 4 A HA 0.643 4.962 4.320 -0.001 0.000 0.259 4 A C 0.189 177.742 177.584 -0.051 0.000 1.103 4 A CA 0.577 52.595 52.037 -0.031 0.000 0.789 4 A CB 0.355 19.337 19.000 -0.030 0.000 1.035 4 A HN 0.936 nan 8.150 nan 0.000 0.491 5 E N 2.182 122.332 120.200 -0.084 0.000 2.014 5 E HA 0.496 4.845 4.350 -0.001 0.000 0.275 5 E C -0.547 175.931 176.600 -0.203 0.000 0.997 5 E CA -0.668 55.664 56.400 -0.113 0.000 0.804 5 E CB 0.640 30.273 29.700 -0.112 0.000 1.090 5 E HN 0.740 nan 8.360 nan 0.000 0.401 6 V N 2.427 122.256 119.914 -0.141 0.000 2.470 6 V HA 0.603 4.723 4.120 -0.001 0.000 0.276 6 V C 1.072 177.038 176.094 -0.214 0.000 1.040 6 V CA 0.052 62.248 62.300 -0.172 0.000 1.008 6 V CB 1.209 33.016 31.823 -0.027 0.000 0.990 6 V HN 0.804 nan 8.190 nan 0.000 0.477 7 G N 4.862 113.361 108.800 -0.503 0.000 2.420 7 G HA2 0.736 4.696 3.960 -0.001 0.000 0.331 7 G HA3 0.736 4.696 3.960 -0.001 0.000 0.331 7 G C -0.998 173.945 174.900 0.072 0.000 1.168 7 G CA -0.800 43.987 45.100 -0.521 0.000 0.936 7 G HN 0.615 nan 8.290 nan 0.000 0.479 8 L N 0.810 122.266 121.223 0.388 0.000 2.334 8 L HA 0.781 5.120 4.340 -0.001 0.000 0.273 8 L C -0.524 176.766 176.870 0.701 0.000 1.013 8 L CA -1.301 53.912 54.840 0.622 0.000 0.816 8 L CB 1.938 44.339 42.059 0.570 0.000 1.278 8 L HN 0.337 nan 8.230 nan 0.000 0.431 9 V N 2.943 123.283 119.914 0.709 0.000 2.569 9 V HA 0.707 4.826 4.120 -0.001 0.000 0.301 9 V C -1.751 174.658 176.094 0.524 0.000 1.044 9 V CA -0.104 62.454 62.300 0.429 0.000 0.874 9 V CB 1.748 33.713 31.823 0.237 0.000 1.002 9 V HN 0.874 nan 8.190 nan 0.000 0.424 10 W N 5.283 126.634 121.300 0.086 0.000 3.075 10 W HA 0.932 5.592 4.660 -0.000 0.000 0.334 10 W C -1.148 175.429 176.519 0.097 0.000 1.243 10 W CA -0.609 56.780 57.345 0.073 0.000 1.170 10 W CB 1.220 30.585 29.460 -0.158 0.000 1.452 10 W HN 0.797 nan 8.180 nan 0.000 0.572 11 A N 2.147 125.200 122.820 0.389 0.000 2.342 11 A HA 0.789 5.108 4.320 -0.001 0.000 0.323 11 A C -0.843 177.055 177.584 0.523 0.000 1.125 11 A CA -0.820 51.409 52.037 0.320 0.000 0.785 11 A CB 1.431 20.656 19.000 0.376 0.000 1.221 11 A HN 0.773 nan 8.150 nan 0.000 0.463 12 Q N 0.794 120.758 119.800 0.272 0.000 2.456 12 Q HA 0.689 5.029 4.340 -0.001 0.000 0.283 12 Q C -0.424 175.559 176.000 -0.028 0.000 1.084 12 Q CA -0.691 55.295 55.803 0.306 0.000 0.801 12 Q CB 1.506 30.473 28.738 0.382 0.000 1.434 12 Q HN 0.803 nan 8.270 nan 0.000 0.419 13 S N 0.442 116.176 115.700 0.057 0.000 2.584 13 S HA 0.065 4.535 4.470 -0.001 0.000 0.270 13 S C 0.692 175.338 174.600 0.076 0.000 1.346 13 S CA 0.185 58.391 58.200 0.010 0.000 1.018 13 S CB 0.917 64.200 63.200 0.137 0.000 0.899 13 S HN 0.677 nan 8.310 nan 0.000 0.542 14 T N 1.878 116.484 114.554 0.087 0.000 2.803 14 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 14 T C 1.994 176.751 174.700 0.094 0.000 1.052 14 T CA 1.833 64.004 62.100 0.118 0.000 1.136 14 T CB -0.783 68.174 68.868 0.150 0.000 0.864 14 T HN 0.933 nan 8.240 nan 0.000 0.467 15 S N 0.342 116.094 115.700 0.087 0.000 2.603 15 S HA 0.255 4.724 4.470 -0.001 0.000 0.229 15 S C 1.755 176.404 174.600 0.082 0.000 0.972 15 S CA 0.695 58.941 58.200 0.077 0.000 0.935 15 S CB -0.379 62.865 63.200 0.073 0.000 0.769 15 S HN 0.752 nan 8.310 nan 0.000 0.536 16 G N -0.189 108.674 108.800 0.104 0.000 2.144 16 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 16 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 16 G C -0.071 174.901 174.900 0.121 0.000 0.988 16 G CA -0.123 45.038 45.100 0.103 0.000 0.659 16 G HN 0.634 nan 8.290 nan 0.000 0.522 17 V N 1.825 121.842 119.914 0.172 0.000 2.509 17 V HA 0.568 4.688 4.120 -0.001 0.000 0.284 17 V C 1.621 177.904 176.094 0.314 0.000 1.047 17 V CA 0.215 62.631 62.300 0.195 0.000 0.952 17 V CB 1.437 33.377 31.823 0.195 0.000 0.988 17 V HN 0.558 nan 8.190 nan 0.000 0.469 18 I N 1.233 121.934 120.570 0.218 0.000 4.187 18 I HA 0.682 4.851 4.170 -0.001 0.000 0.326 18 I C 0.730 176.860 176.117 0.022 0.000 1.302 18 I CA 0.227 61.678 61.300 0.251 0.000 1.196 18 I CB 0.830 38.964 38.000 0.224 0.000 1.095 18 I HN 0.624 nan 8.210 nan 0.000 0.411 19 G N 1.444 110.232 108.800 -0.019 0.000 2.720 19 G HA2 0.672 4.632 3.960 -0.001 0.000 0.295 19 G HA3 0.672 4.632 3.960 -0.001 0.000 0.295 19 G C -1.833 173.024 174.900 -0.072 0.000 1.437 19 G CA -0.809 44.229 45.100 -0.104 0.000 0.886 19 G HN 0.276 nan 8.290 nan 0.000 0.509 20 R N 0.169 120.610 120.500 -0.100 0.000 2.566 20 R HA 0.520 4.859 4.340 -0.001 0.000 0.271 20 R C 0.605 176.864 176.300 -0.068 0.000 1.071 20 R CA 0.231 56.294 56.100 -0.062 0.000 0.915 20 R CB 1.458 31.730 30.300 -0.047 0.000 1.228 20 R HN 2.052 nan 8.270 nan 0.000 0.449 21 G N 1.861 110.632 108.800 -0.047 0.000 2.258 21 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.274 21 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.274 21 G C 0.800 175.668 174.900 -0.053 0.000 1.021 21 G CA 0.758 45.831 45.100 -0.044 0.000 0.798 21 G HN 1.745 nan 8.290 nan 0.000 0.507 22 G N -1.726 107.041 108.800 -0.056 0.000 2.153 22 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.252 22 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.252 22 G C -0.045 174.807 174.900 -0.081 0.000 0.994 22 G CA 0.923 45.988 45.100 -0.059 0.000 0.698 22 G HN 1.003 nan 8.290 nan 0.000 0.521 23 D N -1.185 119.150 120.400 -0.109 0.000 2.652 23 D HA 0.540 5.180 4.640 -0.001 0.000 0.285 23 D C 0.101 176.265 176.300 -0.228 0.000 1.173 23 D CA -0.623 53.288 54.000 -0.147 0.000 0.981 23 D CB 1.024 41.744 40.800 -0.132 0.000 1.440 23 D HN 0.100 nan 8.370 nan 0.000 0.485 24 I N 2.239 122.619 120.570 -0.317 0.000 2.325 24 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 24 I C -1.650 174.072 176.117 -0.658 0.000 1.019 24 I CA -1.429 59.516 61.300 -0.592 0.000 1.302 24 I CB 1.418 39.035 38.000 -0.638 0.000 1.401 24 I HN 0.031 nan 8.210 nan 0.000 0.485 25 P HA 0.143 nan 4.420 nan 0.000 0.236 25 P C -1.463 175.756 177.300 -0.135 0.000 1.749 25 P CA -0.010 62.877 63.100 -0.354 0.000 0.994 25 P CB -0.482 31.120 31.700 -0.163 0.000 1.599 26 W N -2.619 118.687 121.300 0.009 0.000 2.959 26 W HA 0.638 5.298 4.660 -0.000 0.000 0.358 26 W C -1.689 174.829 176.519 -0.003 0.000 1.228 26 W CA -1.238 56.112 57.345 0.009 0.000 1.183 26 W CB 0.058 29.529 29.460 0.019 0.000 1.467 26 W HN -0.242 nan 8.180 nan 0.000 0.578 27 S N 1.014 116.920 115.700 0.342 0.000 2.779 27 S HA 0.644 5.114 4.470 -0.001 0.000 0.293 27 S C -2.046 172.674 174.600 0.199 0.000 1.150 27 S CA -0.508 57.827 58.200 0.225 0.000 1.057 27 S CB 0.691 63.952 63.200 0.100 0.000 1.021 27 S HN 0.616 nan 8.310 nan 0.000 0.485 28 V N 8.583 128.610 119.914 0.189 0.000 2.327 28 V HA 0.348 4.467 4.120 -0.001 0.000 0.272 28 V C -1.911 174.162 176.094 -0.034 0.000 1.019 28 V CA -1.555 60.741 62.300 -0.007 0.000 0.814 28 V CB 1.357 33.082 31.823 -0.163 0.000 1.040 28 V HN 0.577 nan 8.190 nan 0.000 0.440 29 P HA -0.123 nan 4.420 nan 0.000 0.218 29 P C 1.287 178.572 177.300 -0.026 0.000 1.148 29 P CA 1.105 64.203 63.100 -0.004 0.000 0.822 29 P CB 0.504 32.207 31.700 0.005 0.000 0.784 30 E N -0.662 119.467 120.200 -0.118 0.000 2.153 30 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 30 E C 1.717 178.305 176.600 -0.019 0.000 0.988 30 E CA 1.297 57.635 56.400 -0.103 0.000 0.811 30 E CB -0.797 28.739 29.700 -0.272 0.000 0.746 30 E HN 0.354 nan 8.360 nan 0.000 0.466 31 D N -0.037 120.310 120.400 -0.088 0.000 2.123 31 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 31 D C 1.691 178.067 176.300 0.126 0.000 0.976 31 D CA 0.763 54.810 54.000 0.078 0.000 0.831 31 D CB 0.017 40.848 40.800 0.051 0.000 0.974 31 D HN 0.112 nan 8.370 nan 0.000 0.469 32 L N -0.049 121.236 121.223 0.103 0.000 2.083 32 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 32 L C 2.486 179.445 176.870 0.150 0.000 1.083 32 L CA 1.384 56.314 54.840 0.150 0.000 0.752 32 L CB -0.784 41.340 42.059 0.108 0.000 0.899 32 L HN 0.141 nan 8.230 nan 0.000 0.433 33 T N -0.881 113.724 114.554 0.084 0.000 2.708 33 T HA -0.228 4.122 4.350 -0.001 0.000 0.266 33 T C 1.994 176.699 174.700 0.009 0.000 1.037 33 T CA 1.483 63.611 62.100 0.047 0.000 1.146 33 T CB -0.176 68.717 68.868 0.041 0.000 0.865 33 T HN 0.163 nan 8.240 nan 0.000 0.435 34 R N 0.773 121.274 120.500 0.002 0.000 2.083 34 R HA -0.065 4.274 4.340 -0.001 0.000 0.237 34 R C 2.004 178.246 176.300 -0.097 0.000 1.137 34 R CA 1.517 57.534 56.100 -0.138 0.000 0.951 34 R CB -1.084 29.052 30.300 -0.273 0.000 0.851 34 R HN 0.415 nan 8.270 nan 0.000 0.434 35 F N 1.322 121.198 119.950 -0.124 0.000 2.126 35 F HA -0.150 4.376 4.527 -0.001 0.000 0.299 35 F C 1.639 177.364 175.800 -0.124 0.000 1.096 35 F CA 1.860 59.788 58.000 -0.120 0.000 1.255 35 F CB -0.209 38.775 39.000 -0.027 0.000 0.997 35 F HN -0.003 nan 8.300 nan 0.000 0.479 36 K N 0.095 120.384 120.400 -0.185 0.000 2.063 36 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 36 K C 2.330 178.772 176.600 -0.264 0.000 1.048 36 K CA 1.825 57.952 56.287 -0.268 0.000 0.928 36 K CB -0.608 31.849 32.500 -0.072 0.000 0.713 36 K HN 0.496 nan 8.250 nan 0.000 0.442 37 E N 0.931 121.011 120.200 -0.200 0.000 2.107 37 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 37 E C 2.059 178.526 176.600 -0.223 0.000 0.982 37 E CA 1.365 57.662 56.400 -0.172 0.000 0.809 37 E CB -0.914 28.703 29.700 -0.138 0.000 0.756 37 E HN 0.105 nan 8.360 nan 0.000 0.459 38 V N 1.855 121.555 119.914 -0.357 0.000 2.343 38 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 38 V C 2.915 178.651 176.094 -0.596 0.000 1.051 38 V CA 2.557 64.527 62.300 -0.549 0.000 1.036 38 V CB -0.430 30.921 31.823 -0.786 0.000 0.654 38 V HN 0.842 nan 8.190 nan 0.000 0.451 39 T N -3.771 110.452 114.554 -0.551 0.000 3.014 39 T HA 0.193 4.543 4.350 -0.001 0.000 0.250 39 T C 0.734 175.397 174.700 -0.061 0.000 1.060 39 T CA -0.167 61.706 62.100 -0.378 0.000 1.040 39 T CB -0.103 68.417 68.868 -0.579 0.000 0.971 39 T HN 0.194 nan 8.240 nan 0.000 0.497 40 M N 2.682 122.213 119.600 -0.114 0.000 2.252 40 M HA 0.445 4.925 4.480 -0.001 0.000 0.348 40 M C 1.379 177.618 176.300 -0.102 0.000 1.334 40 M CA 0.752 55.999 55.300 -0.087 0.000 1.071 40 M CB -0.536 32.008 32.600 -0.094 0.000 1.763 40 M HN 0.582 nan 8.290 nan 0.000 0.452 41 G N 2.603 111.334 108.800 -0.114 0.000 2.179 41 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.260 41 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.260 41 G C 0.120 174.859 174.900 -0.268 0.000 0.977 41 G CA 0.262 45.240 45.100 -0.202 0.000 0.641 41 G HN 0.850 nan 8.290 nan 0.000 0.533 42 H N 0.043 119.162 119.070 0.081 0.000 2.676 42 H HA 0.538 5.093 4.556 -0.001 0.000 0.352 42 H C 0.198 175.605 175.328 0.131 0.000 1.193 42 H CA 0.213 56.347 56.048 0.144 0.000 1.243 42 H CB 1.025 30.970 29.762 0.305 0.000 1.751 42 H HN 0.114 nan 8.280 nan 0.000 0.567 43 T N 2.124 116.848 114.554 0.284 0.000 2.901 43 T HA 0.268 4.618 4.350 -0.001 0.000 0.301 43 T C 0.343 175.191 174.700 0.246 0.000 1.012 43 T CA -0.493 61.728 62.100 0.201 0.000 1.135 43 T CB 0.061 69.022 68.868 0.155 0.000 0.936 43 T HN 0.393 nan 8.240 nan 0.000 0.539 44 V N 1.899 121.937 119.914 0.206 0.000 2.487 44 V HA 0.715 4.835 4.120 -0.001 0.000 0.298 44 V C -0.566 175.641 176.094 0.188 0.000 1.028 44 V CA -1.036 61.408 62.300 0.239 0.000 0.860 44 V CB 1.144 33.114 31.823 0.246 0.000 0.991 44 V HN 0.799 nan 8.190 nan 0.000 0.427 45 I N 6.700 127.383 120.570 0.189 0.000 2.404 45 I HA 0.711 4.880 4.170 -0.001 0.000 0.293 45 I C -0.001 176.182 176.117 0.110 0.000 0.992 45 I CA -0.501 60.872 61.300 0.122 0.000 1.149 45 I CB 1.827 39.886 38.000 0.097 0.000 1.315 45 I HN 0.895 nan 8.210 nan 0.000 0.446 46 M N 4.163 123.805 119.600 0.070 0.000 2.569 46 M HA 0.721 5.200 4.480 -0.001 0.000 0.279 46 M C -0.543 175.755 176.300 -0.003 0.000 1.253 46 M CA -0.689 54.636 55.300 0.043 0.000 0.867 46 M CB 1.921 34.596 32.600 0.126 0.000 1.727 46 M HN 0.492 nan 8.290 nan 0.000 0.467 47 G N 0.938 109.709 108.800 -0.048 0.000 2.606 47 G HA2 0.234 4.193 3.960 -0.001 0.000 0.252 47 G HA3 0.234 4.193 3.960 -0.001 0.000 0.252 47 G C 0.400 175.274 174.900 -0.042 0.000 1.206 47 G CA -0.520 44.539 45.100 -0.069 0.000 0.861 47 G HN 0.915 nan 8.290 nan 0.000 0.561 48 R N 0.137 120.564 120.500 -0.122 0.000 2.096 48 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 48 R C 2.454 178.744 176.300 -0.016 0.000 1.127 48 R CA 1.122 57.118 56.100 -0.174 0.000 0.968 48 R CB -0.252 29.768 30.300 -0.467 0.000 0.861 48 R HN 0.629 nan 8.270 nan 0.000 0.440 49 R N -0.826 119.653 120.500 -0.036 0.000 2.115 49 R HA -0.031 4.309 4.340 -0.001 0.000 0.226 49 R C 2.168 178.482 176.300 0.023 0.000 1.100 49 R CA 1.649 57.745 56.100 -0.006 0.000 0.980 49 R CB -0.226 30.054 30.300 -0.034 0.000 0.875 49 R HN 0.227 nan 8.270 nan 0.000 0.445 50 T N 0.734 115.304 114.554 0.027 0.000 2.737 50 T HA -0.191 4.159 4.350 -0.001 0.000 0.265 50 T C 1.285 176.051 174.700 0.109 0.000 1.038 50 T CA 1.036 63.157 62.100 0.035 0.000 1.144 50 T CB -0.289 68.585 68.868 0.011 0.000 0.866 50 T HN 0.484 nan 8.240 nan 0.000 0.434 51 W N 2.317 123.611 121.300 -0.010 0.000 2.318 51 W HA -0.200 4.460 4.660 -0.001 0.000 0.313 51 W C 1.681 178.228 176.519 0.047 0.000 1.221 51 W CA 1.579 58.946 57.345 0.036 0.000 1.266 51 W CB -0.215 29.289 29.460 0.073 0.000 1.150 51 W HN 0.400 nan 8.180 nan 0.000 0.496 52 E N -0.032 120.232 120.200 0.107 0.000 2.268 52 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 52 E C 2.277 178.825 176.600 -0.087 0.000 0.995 52 E CA 1.474 57.864 56.400 -0.016 0.000 0.836 52 E CB -0.175 29.595 29.700 0.118 0.000 0.763 52 E HN 0.251 nan 8.360 nan 0.000 0.491 53 S N 0.292 115.951 115.700 -0.068 0.000 2.496 53 S HA 0.024 4.493 4.470 -0.001 0.000 0.224 53 S C 0.984 175.515 174.600 -0.115 0.000 0.996 53 S CA -0.177 57.974 58.200 -0.082 0.000 0.927 53 S CB -0.225 62.936 63.200 -0.066 0.000 0.774 53 S HN 0.041 nan 8.310 nan 0.000 0.524 54 L N 2.512 123.641 121.223 -0.155 0.000 2.485 54 L HA 0.294 4.634 4.340 -0.001 0.000 0.275 54 L C -2.261 174.508 176.870 -0.169 0.000 1.207 54 L CA -1.873 52.870 54.840 -0.161 0.000 0.855 54 L CB -0.269 41.669 42.059 -0.202 0.000 1.114 54 L HN 0.078 nan 8.230 nan 0.000 0.485 55 P HA -0.001 nan 4.420 nan 0.000 0.266 55 P C 0.117 177.340 177.300 -0.128 0.000 1.195 55 P CA -0.062 62.975 63.100 -0.105 0.000 0.768 55 P CB 0.881 32.539 31.700 -0.070 0.000 0.838 56 A N 4.068 126.816 122.820 -0.121 0.000 2.019 56 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 56 A C 1.865 179.394 177.584 -0.092 0.000 1.164 56 A CA 1.414 53.375 52.037 -0.127 0.000 0.644 56 A CB -0.862 18.080 19.000 -0.096 0.000 0.805 56 A HN 0.520 nan 8.150 nan 0.000 0.449 57 K N -0.501 119.860 120.400 -0.066 0.000 2.152 57 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 57 K C 1.091 177.670 176.600 -0.036 0.000 1.048 57 K CA 1.624 57.886 56.287 -0.041 0.000 0.933 57 K CB -0.194 32.289 32.500 -0.029 0.000 0.721 57 K HN 0.576 nan 8.250 nan 0.000 0.447 58 V N -1.499 118.386 119.914 -0.048 0.000 3.006 58 V HA 0.319 4.439 4.120 -0.001 0.000 0.357 58 V C -0.287 175.778 176.094 -0.049 0.000 1.377 58 V CA -0.773 61.513 62.300 -0.023 0.000 1.198 58 V CB -0.245 31.582 31.823 0.008 0.000 1.216 58 V HN 0.049 nan 8.190 nan 0.000 0.520 59 R N 2.531 122.964 120.500 -0.112 0.000 2.476 59 R HA 0.624 4.964 4.340 -0.001 0.000 0.305 59 R C -2.760 173.484 176.300 -0.093 0.000 0.965 59 R CA -1.625 54.345 56.100 -0.217 0.000 0.867 59 R CB 2.258 32.248 30.300 -0.518 0.000 1.176 59 R HN 0.329 nan 8.270 nan 0.000 0.447 60 P HA 0.061 nan 4.420 nan 0.000 0.272 60 P C -0.512 176.861 177.300 0.122 0.000 1.240 60 P CA -0.321 62.909 63.100 0.216 0.000 0.791 60 P CB 0.775 32.676 31.700 0.334 0.000 0.978 61 L N 2.519 123.838 121.223 0.160 0.000 2.418 61 L HA 0.192 4.531 4.340 -0.001 0.000 0.274 61 L C -1.674 175.247 176.870 0.085 0.000 1.135 61 L CA -1.734 53.176 54.840 0.116 0.000 0.870 61 L CB -0.197 41.954 42.059 0.154 0.000 1.154 61 L HN 0.273 nan 8.230 nan 0.000 0.462 62 P HA 0.080 nan 4.420 nan 0.000 0.275 62 P C 0.693 178.005 177.300 0.021 0.000 1.227 62 P CA 0.160 63.282 63.100 0.036 0.000 0.781 62 P CB 1.163 32.876 31.700 0.023 0.000 0.906 63 G N 1.964 110.774 108.800 0.018 0.000 2.179 63 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.257 63 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.257 63 G C 0.038 174.941 174.900 0.003 0.000 1.010 63 G CA 0.005 45.106 45.100 0.002 0.000 0.736 63 G HN 0.666 nan 8.290 nan 0.000 0.513 64 R N -1.129 119.389 120.500 0.030 0.000 2.725 64 R HA 0.579 4.918 4.340 -0.001 0.000 0.277 64 R C 0.124 176.464 176.300 0.067 0.000 0.987 64 R CA -1.040 55.091 56.100 0.053 0.000 0.901 64 R CB 1.432 31.772 30.300 0.067 0.000 1.207 64 R HN 0.188 nan 8.270 nan 0.000 0.463 65 R N 2.330 122.874 120.500 0.073 0.000 2.242 65 R HA 0.152 4.492 4.340 -0.001 0.000 0.334 65 R C -0.814 175.527 176.300 0.068 0.000 1.071 65 R CA -0.066 56.068 56.100 0.056 0.000 0.922 65 R CB 0.281 30.613 30.300 0.053 0.000 1.023 65 R HN 0.596 nan 8.270 nan 0.000 0.458 66 N N 3.499 122.233 118.700 0.057 0.000 2.444 66 N HA 0.164 4.904 4.740 -0.001 0.000 0.271 66 N C -1.107 174.373 175.510 -0.049 0.000 1.069 66 N CA -0.313 52.779 53.050 0.071 0.000 0.965 66 N CB 2.043 40.626 38.487 0.160 0.000 1.092 66 N HN 0.208 nan 8.380 nan 0.000 0.476 67 V N 2.691 122.585 119.914 -0.032 0.000 2.531 67 V HA 0.339 4.459 4.120 -0.001 0.000 0.301 67 V C -0.065 175.975 176.094 -0.090 0.000 1.034 67 V CA -0.793 61.448 62.300 -0.099 0.000 0.865 67 V CB 1.987 33.803 31.823 -0.012 0.000 0.995 67 V HN 0.293 nan 8.190 nan 0.000 0.424 68 V N 5.218 125.023 119.914 -0.182 0.000 2.448 68 V HA 0.465 4.584 4.120 -0.001 0.000 0.295 68 V C -0.163 175.859 176.094 -0.121 0.000 1.025 68 V CA -0.673 61.518 62.300 -0.182 0.000 0.859 68 V CB 1.989 33.575 31.823 -0.395 0.000 0.988 68 V HN 0.619 nan 8.190 nan 0.000 0.431 69 V N 4.099 123.957 119.914 -0.092 0.000 2.383 69 V HA 0.651 4.771 4.120 -0.001 0.000 0.275 69 V C 0.250 176.265 176.094 -0.131 0.000 1.036 69 V CA 0.133 62.388 62.300 -0.076 0.000 0.889 69 V CB 1.385 33.179 31.823 -0.048 0.000 0.985 69 V HN 0.917 nan 8.190 nan 0.000 0.459 70 S N 3.854 119.481 115.700 -0.121 0.000 2.588 70 S HA 0.499 4.968 4.470 -0.001 0.000 0.275 70 S C 0.537 175.089 174.600 -0.080 0.000 1.130 70 S CA -0.806 57.297 58.200 -0.161 0.000 0.855 70 S CB 1.940 64.981 63.200 -0.264 0.000 1.116 70 S HN 0.698 nan 8.310 nan 0.000 0.472 71 R N 0.867 121.324 120.500 -0.073 0.000 2.299 71 R HA 0.168 4.508 4.340 -0.001 0.000 0.197 71 R C 0.042 176.332 176.300 -0.016 0.000 0.971 71 R CA 0.454 56.533 56.100 -0.035 0.000 1.030 71 R CB 0.078 30.359 30.300 -0.031 0.000 0.932 71 R HN 0.378 nan 8.270 nan 0.000 0.477 72 R N 1.706 122.197 120.500 -0.016 0.000 2.233 72 R HA 0.165 4.505 4.340 -0.001 0.000 0.334 72 R C -1.847 174.491 176.300 0.063 0.000 1.037 72 R CA -1.634 54.483 56.100 0.029 0.000 0.920 72 R CB 0.954 31.285 30.300 0.053 0.000 1.137 72 R HN -0.038 nan 8.270 nan 0.000 0.492 73 P HA -0.176 nan 4.420 nan 0.000 0.222 73 P C 0.203 177.545 177.300 0.070 0.000 1.147 73 P CA 1.198 64.331 63.100 0.055 0.000 0.790 73 P CB 0.269 31.991 31.700 0.038 0.000 0.780 74 D N -1.536 118.910 120.400 0.077 0.000 2.340 74 D HA -0.079 4.560 4.640 -0.001 0.000 0.220 74 D C 0.477 176.828 176.300 0.085 0.000 1.039 74 D CA -0.653 53.385 54.000 0.063 0.000 0.866 74 D CB -1.226 39.600 40.800 0.044 0.000 0.913 74 D HN 0.080 nan 8.370 nan 0.000 0.523 75 F N 1.655 121.589 119.950 -0.026 0.000 2.607 75 F HA 0.157 4.684 4.527 -0.001 0.000 0.374 75 F C -0.100 175.671 175.800 -0.049 0.000 1.104 75 F CA -0.387 57.594 58.000 -0.031 0.000 1.296 75 F CB 0.701 39.674 39.000 -0.046 0.000 1.085 75 F HN -0.262 nan 8.300 nan 0.000 0.584 76 V N 6.234 125.705 119.914 -0.737 0.000 2.370 76 V HA 0.633 4.752 4.120 -0.001 0.000 0.279 76 V C -0.026 175.626 176.094 -0.736 0.000 1.029 76 V CA -0.471 61.506 62.300 -0.540 0.000 0.870 76 V CB 0.843 32.474 31.823 -0.320 0.000 0.984 76 V HN 0.963 nan 8.190 nan 0.000 0.451 77 A N 3.294 125.867 122.820 -0.411 0.000 2.483 77 A HA 0.551 4.871 4.320 -0.001 0.000 0.308 77 A C -0.126 177.401 177.584 -0.095 0.000 1.291 77 A CA -0.536 51.327 52.037 -0.291 0.000 0.774 77 A CB 0.562 19.151 19.000 -0.685 0.000 1.134 77 A HN 0.631 nan 8.150 nan 0.000 0.471 78 E N 0.544 120.816 120.200 0.121 0.000 2.415 78 E HA 0.394 4.744 4.350 -0.001 0.000 0.260 78 E C 1.348 178.058 176.600 0.182 0.000 1.016 78 E CA 0.887 57.351 56.400 0.106 0.000 0.924 78 E CB 0.868 30.630 29.700 0.102 0.000 0.961 78 E HN 2.129 nan 8.360 nan 0.000 0.459 79 G N 1.177 110.021 108.800 0.073 0.000 2.159 79 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.256 79 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.256 79 G C 0.245 175.172 174.900 0.045 0.000 0.977 79 G CA 0.200 45.352 45.100 0.086 0.000 0.652 79 G HN 1.192 nan 8.290 nan 0.000 0.531 80 A N -0.755 122.002 122.820 -0.105 0.000 2.469 80 A HA 0.908 5.228 4.320 -0.001 0.000 0.299 80 A C -0.008 177.399 177.584 -0.295 0.000 1.098 80 A CA -0.148 51.733 52.037 -0.259 0.000 0.737 80 A CB 1.365 19.974 19.000 -0.651 0.000 1.312 80 A HN 0.994 nan 8.150 nan 0.000 0.414 81 R N -0.300 119.996 120.500 -0.341 0.000 2.349 81 R HA 0.577 4.917 4.340 -0.001 0.000 0.299 81 R C -0.479 175.596 176.300 -0.374 0.000 1.027 81 R CA -0.561 55.270 56.100 -0.449 0.000 0.958 81 R CB 1.236 31.033 30.300 -0.837 0.000 1.047 81 R HN 0.638 nan 8.270 nan 0.000 0.468 82 V N 1.633 121.400 119.914 -0.245 0.000 2.427 82 V HA 0.757 4.876 4.120 -0.001 0.000 0.286 82 V C 0.300 176.416 176.094 0.036 0.000 1.034 82 V CA -0.578 61.663 62.300 -0.098 0.000 0.893 82 V CB 1.598 33.416 31.823 -0.008 0.000 0.982 82 V HN 1.032 nan 8.190 nan 0.000 0.452 83 A N 3.180 126.046 122.820 0.078 0.000 2.374 83 A HA 0.762 5.082 4.320 -0.001 0.000 0.317 83 A C 0.847 178.468 177.584 0.062 0.000 1.094 83 A CA -0.026 52.114 52.037 0.173 0.000 0.765 83 A CB 1.759 20.902 19.000 0.238 0.000 1.268 83 A HN 0.974 nan 8.150 nan 0.000 0.438 84 G N 0.041 108.869 108.800 0.047 0.000 3.088 84 G HA2 0.431 4.391 3.960 -0.001 0.000 0.217 84 G HA3 0.431 4.391 3.960 -0.001 0.000 0.217 84 G C 0.322 175.221 174.900 -0.000 0.000 1.159 84 G CA 0.844 45.952 45.100 0.013 0.000 0.760 84 G HN 1.673 nan 8.290 nan 0.000 0.550 85 S N -1.557 114.142 115.700 -0.000 0.000 2.595 85 S HA 0.373 4.842 4.470 -0.001 0.000 0.270 85 S C 0.358 174.948 174.600 -0.018 0.000 1.145 85 S CA -0.727 57.468 58.200 -0.008 0.000 0.825 85 S CB 0.832 64.027 63.200 -0.009 0.000 1.107 85 S HN -0.189 nan 8.310 nan 0.000 0.461 86 L N 1.106 122.312 121.223 -0.027 0.000 2.046 86 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 86 L C 2.339 179.123 176.870 -0.144 0.000 1.077 86 L CA 2.193 56.982 54.840 -0.084 0.000 0.747 86 L CB -1.583 40.408 42.059 -0.114 0.000 0.896 86 L HN 0.878 nan 8.230 nan 0.000 0.432 87 E N -0.228 119.904 120.200 -0.114 0.000 2.110 87 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 87 E C 2.237 178.772 176.600 -0.108 0.000 0.988 87 E CA 1.376 57.710 56.400 -0.110 0.000 0.804 87 E CB -0.267 29.408 29.700 -0.042 0.000 0.745 87 E HN 0.481 nan 8.360 nan 0.000 0.458 88 A N 0.916 123.679 122.820 -0.094 0.000 1.898 88 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 88 A C 2.360 179.865 177.584 -0.131 0.000 1.181 88 A CA 1.657 53.605 52.037 -0.148 0.000 0.620 88 A CB -0.789 18.153 19.000 -0.095 0.000 0.819 88 A HN 0.285 nan 8.150 nan 0.000 0.442 89 A N -0.204 122.618 122.820 0.003 0.000 1.902 89 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 89 A C 2.131 179.753 177.584 0.063 0.000 1.181 89 A CA 1.527 53.632 52.037 0.114 0.000 0.623 89 A CB -0.585 18.451 19.000 0.059 0.000 0.818 89 A HN 0.470 nan 8.150 nan 0.000 0.443 90 L N -0.954 120.245 121.223 -0.040 0.000 2.217 90 L HA -0.118 4.222 4.340 -0.001 0.000 0.211 90 L C 3.011 179.855 176.870 -0.044 0.000 1.107 90 L CA 0.749 55.558 54.840 -0.051 0.000 0.783 90 L CB -0.450 41.538 42.059 -0.118 0.000 0.919 90 L HN 0.433 nan 8.230 nan 0.000 0.442 91 A N -0.595 122.165 122.820 -0.100 0.000 1.933 91 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 91 A C 1.965 179.492 177.584 -0.096 0.000 1.175 91 A CA 1.355 53.310 52.037 -0.136 0.000 0.628 91 A CB -0.735 18.124 19.000 -0.236 0.000 0.814 91 A HN 0.361 nan 8.150 nan 0.000 0.444 92 Y N -0.049 120.241 120.300 -0.016 0.000 2.421 92 Y HA 0.008 4.558 4.550 -0.001 0.000 0.292 92 Y C 2.718 178.620 175.900 0.003 0.000 1.136 92 Y CA 0.173 58.268 58.100 -0.008 0.000 1.255 92 Y CB -0.615 37.839 38.460 -0.011 0.000 0.991 92 Y HN 0.340 nan 8.280 nan 0.000 0.552 93 A N -0.059 122.849 122.820 0.147 0.000 2.070 93 A HA 0.162 4.481 4.320 -0.001 0.000 0.220 93 A C 2.220 179.852 177.584 0.078 0.000 1.159 93 A CA 1.327 53.424 52.037 0.101 0.000 0.656 93 A CB -1.259 17.780 19.000 0.064 0.000 0.800 93 A HN 0.561 nan 8.150 nan 0.000 0.453 94 G N -0.622 108.214 108.800 0.060 0.000 2.583 94 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.292 94 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.292 94 G C 1.118 176.038 174.900 0.033 0.000 1.203 94 G CA 1.612 46.738 45.100 0.043 0.000 0.987 94 G HN 1.663 nan 8.290 nan 0.000 0.554 95 S N 0.642 116.363 115.700 0.035 0.000 2.701 95 S HA 0.273 4.742 4.470 -0.001 0.000 0.220 95 S C 0.558 175.186 174.600 0.045 0.000 0.954 95 S CA 1.084 59.303 58.200 0.032 0.000 0.936 95 S CB 0.177 63.393 63.200 0.027 0.000 0.777 95 S HN 0.864 nan 8.310 nan 0.000 0.518 96 D N 3.763 124.200 120.400 0.062 0.000 2.472 96 D HA 0.089 4.728 4.640 -0.001 0.000 0.248 96 D C -0.977 175.371 176.300 0.079 0.000 1.174 96 D CA -1.645 52.413 54.000 0.096 0.000 0.883 96 D CB 1.267 42.143 40.800 0.127 0.000 1.149 96 D HN 0.158 nan 8.370 nan 0.000 0.488 97 P HA 0.079 nan 4.420 nan 0.000 0.236 97 P C -0.382 176.920 177.300 0.003 0.000 1.177 97 P CA 0.205 63.337 63.100 0.054 0.000 0.773 97 P CB 0.495 32.239 31.700 0.073 0.000 0.878 98 A N 0.671 123.488 122.820 -0.005 0.000 3.307 98 A HA 0.488 4.807 4.320 -0.001 0.000 0.289 98 A C -2.899 174.455 177.584 -0.383 0.000 1.138 98 A CA -1.233 50.649 52.037 -0.258 0.000 0.860 98 A CB 0.565 19.378 19.000 -0.313 0.000 1.318 98 A HN -0.049 nan 8.150 nan 0.000 0.551 99 P HA 0.312 nan 4.420 nan 0.000 0.274 99 P C -0.910 176.162 177.300 -0.380 0.000 1.231 99 P CA 0.105 63.124 63.100 -0.136 0.000 0.790 99 P CB 0.538 32.218 31.700 -0.033 0.000 0.951 100 W N 0.806 122.139 121.300 0.055 0.000 2.632 100 W HA 0.405 5.065 4.660 -0.000 0.000 0.328 100 W C -0.763 175.848 176.519 0.152 0.000 1.044 100 W CA -0.633 56.770 57.345 0.097 0.000 1.225 100 W CB 1.652 31.162 29.460 0.083 0.000 1.396 100 W HN 0.004 nan 8.180 nan 0.000 0.499 101 V N 5.753 125.915 119.914 0.414 0.000 2.406 101 V HA 0.148 4.267 4.120 -0.001 0.000 0.272 101 V C 0.713 177.111 176.094 0.506 0.000 1.043 101 V CA -0.367 62.148 62.300 0.359 0.000 0.915 101 V CB 0.816 32.815 31.823 0.294 0.000 0.988 101 V HN 0.646 nan 8.190 nan 0.000 0.466 102 I N 1.973 122.760 120.570 0.362 0.000 4.025 102 I HA 0.772 4.942 4.170 -0.001 0.000 0.336 102 I C 0.657 176.872 176.117 0.162 0.000 1.390 102 I CA 0.184 61.735 61.300 0.419 0.000 1.099 102 I CB 0.288 38.583 38.000 0.491 0.000 1.049 102 I HN 0.742 nan 8.210 nan 0.000 0.394 103 G N 0.251 108.864 108.800 -0.311 0.000 2.371 103 G HA2 0.258 4.218 3.960 -0.001 0.000 0.663 103 G HA3 0.258 4.218 3.960 -0.001 0.000 0.663 103 G C -0.406 174.223 174.900 -0.452 0.000 1.311 103 G CA -0.551 44.062 45.100 -0.811 0.000 0.985 103 G HN 0.495 nan 8.290 nan 0.000 0.566 104 G N -1.245 107.331 108.800 -0.374 0.000 2.849 104 G HA2 0.741 4.700 3.960 -0.001 0.000 0.174 104 G HA3 0.741 4.700 3.960 -0.001 0.000 0.174 104 G C 1.637 176.316 174.900 -0.368 0.000 1.370 104 G CA 1.289 46.183 45.100 -0.343 0.000 1.040 104 G HN 1.956 nan 8.290 nan 0.000 0.582 105 A N -0.801 121.962 122.820 -0.095 0.000 1.892 105 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 105 A C 2.309 179.870 177.584 -0.038 0.000 1.188 105 A CA 2.372 54.408 52.037 -0.001 0.000 0.631 105 A CB -0.803 18.192 19.000 -0.008 0.000 0.822 105 A HN 0.634 nan 8.150 nan 0.000 0.447 106 Q N -1.305 118.453 119.800 -0.071 0.000 2.050 106 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 106 Q C 1.965 177.928 176.000 -0.063 0.000 0.980 106 Q CA 1.400 57.170 55.803 -0.056 0.000 0.840 106 Q CB -0.282 28.423 28.738 -0.056 0.000 0.898 106 Q HN 0.594 nan 8.270 nan 0.000 0.424 107 I N -0.401 120.091 120.570 -0.129 0.000 2.394 107 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 107 I C 1.618 177.690 176.117 -0.076 0.000 1.136 107 I CA 1.157 62.384 61.300 -0.121 0.000 1.425 107 I CB -0.422 37.476 38.000 -0.171 0.000 1.079 107 I HN 0.161 nan 8.210 nan 0.000 0.425 108 Y N 0.096 120.374 120.300 -0.036 0.000 2.165 108 Y HA -0.204 4.345 4.550 -0.001 0.000 0.286 108 Y C 2.406 178.273 175.900 -0.055 0.000 1.155 108 Y CA 1.223 59.281 58.100 -0.070 0.000 1.164 108 Y CB -1.002 37.318 38.460 -0.233 0.000 0.978 108 Y HN 0.086 nan 8.280 nan 0.000 0.513 109 L N -0.976 120.299 121.223 0.087 0.000 2.083 109 L HA -0.230 4.110 4.340 -0.001 0.000 0.209 109 L C 2.310 179.220 176.870 0.067 0.000 1.083 109 L CA 1.026 55.894 54.840 0.047 0.000 0.752 109 L CB -0.684 41.382 42.059 0.013 0.000 0.899 109 L HN 0.248 nan 8.230 nan 0.000 0.433 110 L N -0.432 120.831 121.223 0.067 0.000 2.083 110 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 110 L C 2.665 179.647 176.870 0.187 0.000 1.083 110 L CA 1.257 56.154 54.840 0.095 0.000 0.752 110 L CB -0.524 41.573 42.059 0.064 0.000 0.899 110 L HN 0.270 nan 8.230 nan 0.000 0.433 111 A N -0.986 121.952 122.820 0.197 0.000 2.030 111 A HA -0.059 4.261 4.320 -0.001 0.000 0.215 111 A C 2.044 179.810 177.584 0.303 0.000 1.164 111 A CA 0.261 52.470 52.037 0.288 0.000 0.697 111 A CB -0.284 18.843 19.000 0.211 0.000 0.827 111 A HN 0.241 nan 8.150 nan 0.000 0.457 112 L N 0.952 122.308 121.223 0.221 0.000 2.051 112 L HA -0.108 4.232 4.340 -0.001 0.000 0.214 112 L C -0.751 176.239 176.870 0.199 0.000 1.076 112 L CA 2.590 57.565 54.840 0.224 0.000 0.758 112 L CB -1.050 41.101 42.059 0.153 0.000 0.890 112 L HN 0.243 nan 8.230 nan 0.000 0.433 113 P HA -0.134 nan 4.420 nan 0.000 0.230 113 P C 0.956 178.162 177.300 -0.158 0.000 1.158 113 P CA 1.470 64.525 63.100 -0.074 0.000 0.769 113 P CB -0.284 31.305 31.700 -0.185 0.000 0.807 114 H N -0.911 118.198 119.070 0.066 0.000 2.563 114 H HA 0.338 4.893 4.556 -0.001 0.000 0.264 114 H C 0.896 176.256 175.328 0.053 0.000 0.957 114 H CA 0.011 56.084 56.048 0.041 0.000 1.173 114 H CB 0.265 30.049 29.762 0.036 0.000 1.420 114 H HN 0.079 nan 8.280 nan 0.000 0.551 115 A N 1.482 124.443 122.820 0.236 0.000 2.354 115 A HA 0.292 4.611 4.320 -0.001 0.000 0.269 115 A C 1.221 178.925 177.584 0.200 0.000 1.109 115 A CA 0.033 52.232 52.037 0.270 0.000 0.800 115 A CB 0.285 19.546 19.000 0.434 0.000 1.045 115 A HN 0.351 nan 8.150 nan 0.000 0.489 116 T N -1.080 113.562 114.554 0.147 0.000 3.040 116 T HA 0.366 4.716 4.350 -0.001 0.000 0.266 116 T C 0.375 175.223 174.700 0.246 0.000 1.005 116 T CA -0.079 62.041 62.100 0.032 0.000 0.906 116 T CB -0.137 68.708 68.868 -0.038 0.000 1.082 116 T HN 0.729 nan 8.240 nan 0.000 0.531 117 R N -0.328 120.419 120.500 0.411 0.000 2.584 117 R HA 0.683 5.023 4.340 -0.001 0.000 0.276 117 R C -2.091 174.431 176.300 0.369 0.000 1.046 117 R CA -0.531 55.812 56.100 0.406 0.000 0.906 117 R CB 1.740 32.120 30.300 0.133 0.000 1.215 117 R HN 0.247 nan 8.270 nan 0.000 0.449 118 C N 2.596 122.066 119.300 0.284 0.000 2.482 118 C HA 0.545 5.005 4.460 -0.001 0.000 0.317 118 C C -1.120 173.939 174.990 0.115 0.000 1.197 118 C CA -0.758 58.326 59.018 0.109 0.000 1.432 118 C CB 1.793 29.369 27.740 -0.274 0.000 2.062 118 C HN 0.692 nan 8.230 nan 0.000 0.471 119 E N 2.332 122.569 120.200 0.063 0.000 2.145 119 E HA 0.500 4.850 4.350 -0.001 0.000 0.262 119 E C -1.144 175.275 176.600 -0.302 0.000 0.883 119 E CA -0.172 56.190 56.400 -0.064 0.000 0.748 119 E CB 1.941 31.606 29.700 -0.059 0.000 1.140 119 E HN 0.452 nan 8.360 nan 0.000 0.417 120 V N 2.567 122.277 119.914 -0.340 0.000 2.540 120 V HA 0.404 4.523 4.120 -0.001 0.000 0.302 120 V C 0.126 176.143 176.094 -0.129 0.000 1.035 120 V CA -0.686 61.265 62.300 -0.582 0.000 0.873 120 V CB 2.109 33.471 31.823 -0.767 0.000 0.992 120 V HN 0.522 nan 8.190 nan 0.000 0.428 121 T N 4.113 118.615 114.554 -0.088 0.000 2.767 121 T HA 0.398 4.747 4.350 -0.001 0.000 0.284 121 T C -0.342 174.353 174.700 -0.009 0.000 0.973 121 T CA -0.335 61.828 62.100 0.105 0.000 0.996 121 T CB 1.310 70.291 68.868 0.189 0.000 0.927 121 T HN 0.791 nan 8.240 nan 0.000 0.456 122 E N 3.245 123.438 120.200 -0.011 0.000 2.166 122 E HA 0.506 4.856 4.350 -0.001 0.000 0.275 122 E C -1.077 175.507 176.600 -0.026 0.000 0.941 122 E CA -0.634 55.754 56.400 -0.019 0.000 0.784 122 E CB 0.807 30.531 29.700 0.041 0.000 1.115 122 E HN 0.540 nan 8.360 nan 0.000 0.399 123 I N 3.602 124.130 120.570 -0.069 0.000 2.436 123 I HA 0.163 4.333 4.170 -0.001 0.000 0.289 123 I C -0.071 176.058 176.117 0.019 0.000 1.010 123 I CA -0.614 60.623 61.300 -0.106 0.000 1.098 123 I CB 1.868 39.507 38.000 -0.600 0.000 1.266 123 I HN 0.542 nan 8.210 nan 0.000 0.434 124 E N 8.079 128.349 120.200 0.117 0.000 1.932 124 E HA 0.378 4.728 4.350 -0.001 0.000 0.275 124 E C -1.235 175.352 176.600 -0.022 0.000 1.159 124 E CA -0.120 56.284 56.400 0.008 0.000 0.905 124 E CB 0.789 30.383 29.700 -0.176 0.000 1.059 124 E HN 0.538 nan 8.360 nan 0.000 0.400 125 I N 2.402 122.970 120.570 -0.004 0.000 2.692 125 I HA 0.240 4.409 4.170 -0.001 0.000 0.293 125 I C -0.897 175.249 176.117 0.049 0.000 1.200 125 I CA -0.303 61.015 61.300 0.029 0.000 1.036 125 I CB 1.862 39.902 38.000 0.067 0.000 1.258 125 I HN 0.424 nan 8.210 nan 0.000 0.421 126 D N 8.550 128.976 120.400 0.044 0.000 2.545 126 D HA 0.424 5.063 4.640 -0.001 0.000 0.227 126 D C -0.573 175.764 176.300 0.062 0.000 1.150 126 D CA -0.055 53.970 54.000 0.040 0.000 1.046 126 D CB -0.101 40.713 40.800 0.023 0.000 1.098 126 D HN 0.405 nan 8.370 nan 0.000 0.502 127 L N 1.087 122.360 121.223 0.083 0.000 2.294 127 L HA 0.621 4.961 4.340 -0.001 0.000 0.283 127 L C 1.067 177.981 176.870 0.074 0.000 1.015 127 L CA -1.094 53.802 54.840 0.093 0.000 0.831 127 L CB 1.499 43.647 42.059 0.147 0.000 1.217 127 L HN 0.500 nan 8.230 nan 0.000 0.420 128 R N 3.274 123.807 120.500 0.054 0.000 2.298 128 R HA 0.357 4.697 4.340 -0.001 0.000 0.310 128 R C 0.272 176.598 176.300 0.045 0.000 1.068 128 R CA -0.623 55.503 56.100 0.043 0.000 0.957 128 R CB 0.044 30.363 30.300 0.031 0.000 1.003 128 R HN 0.787 nan 8.270 nan 0.000 0.454 129 R N 1.373 121.900 120.500 0.045 0.000 2.442 129 R HA 0.235 4.574 4.340 -0.001 0.000 0.291 129 R C -0.863 175.455 176.300 0.029 0.000 1.069 129 R CA -0.099 56.026 56.100 0.042 0.000 1.022 129 R CB 0.643 30.969 30.300 0.044 0.000 0.976 129 R HN 0.750 nan 8.270 nan 0.000 0.443 130 D N 1.345 121.761 120.400 0.026 0.000 2.299 130 D HA 0.144 4.783 4.640 -0.001 0.000 0.243 130 D C -0.196 176.111 176.300 0.012 0.000 0.982 130 D CA -0.758 53.252 54.000 0.017 0.000 0.924 130 D CB 1.683 42.492 40.800 0.015 0.000 1.238 130 D HN 0.568 nan 8.370 nan 0.000 0.484 131 D N 0.155 120.560 120.400 0.008 0.000 2.182 131 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 131 D C 0.527 176.828 176.300 0.002 0.000 0.986 131 D CA 1.058 55.060 54.000 0.005 0.000 0.847 131 D CB 0.084 40.885 40.800 0.003 0.000 0.942 131 D HN 0.397 nan 8.370 nan 0.000 0.467 132 D N 0.279 120.680 120.400 0.001 0.000 2.339 132 D HA 0.002 4.641 4.640 -0.001 0.000 0.217 132 D C -0.126 176.172 176.300 -0.004 0.000 1.050 132 D CA 0.181 54.179 54.000 -0.004 0.000 0.856 132 D CB -0.021 40.776 40.800 -0.006 0.000 0.922 132 D HN 0.157 nan 8.370 nan 0.000 0.518 133 D N 0.791 121.192 120.400 0.002 0.000 2.399 133 D HA 0.227 4.866 4.640 -0.001 0.000 0.241 133 D C 0.297 176.599 176.300 0.003 0.000 1.133 133 D CA 0.136 54.139 54.000 0.005 0.000 0.890 133 D CB 0.921 41.734 40.800 0.022 0.000 1.201 133 D HN -0.034 nan 8.370 nan 0.000 0.432 134 A N 2.626 125.446 122.820 -0.000 0.000 2.366 134 A HA 0.484 4.804 4.320 -0.001 0.000 0.272 134 A C -0.106 177.489 177.584 0.017 0.000 1.135 134 A CA -0.431 51.607 52.037 0.001 0.000 0.804 134 A CB 0.169 19.165 19.000 -0.006 0.000 1.064 134 A HN 0.516 nan 8.150 nan 0.000 0.499 135 L N 1.893 123.117 121.223 0.002 0.000 2.334 135 L HA 0.650 4.989 4.340 -0.001 0.000 0.273 135 L C 0.813 177.642 176.870 -0.069 0.000 1.013 135 L CA -0.831 54.005 54.840 -0.007 0.000 0.816 135 L CB 1.769 43.820 42.059 -0.014 0.000 1.278 135 L HN 0.800 nan 8.230 nan 0.000 0.431 136 A N 3.118 125.871 122.820 -0.112 0.000 2.425 136 A HA 0.493 4.812 4.320 -0.001 0.000 0.242 136 A C -2.190 175.168 177.584 -0.378 0.000 1.077 136 A CA -0.849 50.965 52.037 -0.371 0.000 0.781 136 A CB -0.559 18.321 19.000 -0.200 0.000 1.020 136 A HN 0.492 nan 8.150 nan 0.000 0.494 137 P HA 0.398 nan 4.420 nan 0.000 0.274 137 P C -0.567 176.557 177.300 -0.292 0.000 1.231 137 P CA -0.060 62.787 63.100 -0.421 0.000 0.790 137 P CB 1.010 32.386 31.700 -0.541 0.000 0.951 138 A N 3.203 125.925 122.820 -0.163 0.000 2.309 138 A HA 0.532 4.851 4.320 -0.001 0.000 0.298 138 A C 0.042 177.553 177.584 -0.121 0.000 1.165 138 A CA -0.742 51.230 52.037 -0.107 0.000 0.821 138 A CB 0.058 19.024 19.000 -0.056 0.000 1.102 138 A HN 0.521 nan 8.150 nan 0.000 0.500 139 L N 2.364 123.484 121.223 -0.172 0.000 2.307 139 L HA 0.351 4.691 4.340 -0.001 0.000 0.282 139 L C 0.041 176.911 176.870 0.001 0.000 1.051 139 L CA -0.855 53.851 54.840 -0.223 0.000 0.804 139 L CB 1.516 43.181 42.059 -0.656 0.000 1.197 139 L HN 0.966 nan 8.230 nan 0.000 0.431 140 D N -0.121 120.403 120.400 0.206 0.000 2.478 140 D HA 0.047 4.687 4.640 -0.001 0.000 0.269 140 D C 0.279 176.713 176.300 0.224 0.000 1.232 140 D CA -0.548 53.563 54.000 0.184 0.000 1.059 140 D CB 0.736 41.631 40.800 0.160 0.000 1.104 140 D HN 0.343 nan 8.370 nan 0.000 0.566 141 D N -1.271 119.213 120.400 0.139 0.000 2.363 141 D HA -0.084 4.556 4.640 -0.001 0.000 0.226 141 D C 1.590 177.952 176.300 0.104 0.000 1.020 141 D CA 0.613 54.685 54.000 0.122 0.000 0.892 141 D CB -0.071 40.774 40.800 0.075 0.000 0.900 141 D HN 0.449 nan 8.370 nan 0.000 0.531 142 S N -0.843 114.896 115.700 0.065 0.000 2.481 142 S HA -0.121 4.348 4.470 -0.001 0.000 0.231 142 S C 0.624 175.156 174.600 -0.113 0.000 0.996 142 S CA -0.016 58.137 58.200 -0.079 0.000 0.942 142 S CB -0.315 62.758 63.200 -0.211 0.000 0.768 142 S HN 0.162 nan 8.310 nan 0.000 0.520 143 W N 2.016 123.347 121.300 0.052 0.000 2.376 143 W HA 0.559 5.219 4.660 -0.001 0.000 0.322 143 W C -0.270 176.343 176.519 0.156 0.000 1.160 143 W CA -0.922 56.485 57.345 0.103 0.000 1.218 143 W CB 1.270 30.770 29.460 0.067 0.000 1.205 143 W HN 0.070 nan 8.180 nan 0.000 0.559 144 V N 1.139 121.307 119.914 0.423 0.000 2.604 144 V HA 1.027 5.146 4.120 -0.001 0.000 0.305 144 V C -0.216 176.053 176.094 0.292 0.000 1.043 144 V CA -0.859 61.618 62.300 0.295 0.000 0.888 144 V CB 1.128 33.042 31.823 0.152 0.000 0.995 144 V HN 0.696 nan 8.190 nan 0.000 0.429 145 G N 3.351 112.240 108.800 0.149 0.000 2.533 145 G HA2 0.763 4.722 3.960 -0.001 0.000 0.304 145 G HA3 0.763 4.722 3.960 -0.001 0.000 0.304 145 G C -1.122 173.678 174.900 -0.167 0.000 1.263 145 G CA -0.680 44.301 45.100 -0.199 0.000 0.964 145 G HN 1.127 nan 8.290 nan 0.000 0.479 146 E N -0.480 119.574 120.200 -0.243 0.000 2.238 146 E HA 0.665 5.015 4.350 -0.001 0.000 0.267 146 E C -1.252 175.202 176.600 -0.242 0.000 0.887 146 E CA -0.813 55.482 56.400 -0.175 0.000 0.769 146 E CB 2.265 31.897 29.700 -0.113 0.000 1.187 146 E HN 0.197 nan 8.360 nan 0.000 0.416 147 T N 1.857 116.276 114.554 -0.225 0.000 2.807 147 T HA 0.544 4.893 4.350 -0.001 0.000 0.279 147 T C 0.049 174.552 174.700 -0.328 0.000 0.993 147 T CA -0.516 61.362 62.100 -0.369 0.000 0.970 147 T CB 1.542 70.222 68.868 -0.314 0.000 0.950 147 T HN 0.634 nan 8.240 nan 0.000 0.441 148 G N 1.420 109.981 108.800 -0.399 0.000 2.557 148 G HA2 0.499 4.458 3.960 -0.001 0.000 0.292 148 G HA3 0.499 4.458 3.960 -0.001 0.000 0.292 148 G C -0.398 174.272 174.900 -0.383 0.000 1.237 148 G CA -0.696 44.225 45.100 -0.297 0.000 0.978 148 G HN 0.703 nan 8.290 nan 0.000 0.498 149 E N -0.970 119.059 120.200 -0.286 0.000 2.390 149 E HA 0.067 4.417 4.350 -0.001 0.000 0.261 149 E C -0.734 175.633 176.600 -0.387 0.000 1.076 149 E CA -0.035 56.212 56.400 -0.256 0.000 0.905 149 E CB 0.999 30.614 29.700 -0.142 0.000 0.984 149 E HN 0.455 nan 8.360 nan 0.000 0.427 150 W N 1.978 123.116 121.300 -0.270 0.000 2.210 150 W HA 0.180 4.839 4.660 -0.002 0.000 0.330 150 W C -0.245 176.044 176.519 -0.382 0.000 1.334 150 W CA -0.049 57.097 57.345 -0.331 0.000 1.227 150 W CB 0.288 29.616 29.460 -0.220 0.000 1.178 150 W HN 0.217 nan 8.180 nan 0.000 0.560 151 L N 3.303 124.327 121.223 -0.332 0.000 2.381 151 L HA 0.665 5.005 4.340 -0.001 0.000 0.268 151 L C 0.070 176.774 176.870 -0.277 0.000 0.997 151 L CA -1.461 53.121 54.840 -0.430 0.000 0.818 151 L CB 1.628 43.187 42.059 -0.834 0.000 1.310 151 L HN 0.439 nan 8.230 nan 0.000 0.416 152 A N 1.655 124.430 122.820 -0.075 0.000 2.354 152 A HA 0.476 4.796 4.320 -0.001 0.000 0.281 152 A C 0.129 177.820 177.584 0.178 0.000 1.174 152 A CA -0.090 51.974 52.037 0.045 0.000 0.828 152 A CB 0.823 19.837 19.000 0.023 0.000 1.099 152 A HN 0.616 nan 8.150 nan 0.000 0.516 153 S N 0.933 116.792 115.700 0.265 0.000 2.584 153 S HA 0.208 4.678 4.470 -0.001 0.000 0.273 153 S C 1.652 176.314 174.600 0.104 0.000 1.311 153 S CA -0.241 58.092 58.200 0.222 0.000 1.034 153 S CB 0.439 63.711 63.200 0.120 0.000 0.939 153 S HN 0.762 nan 8.310 nan 0.000 0.513 154 R N 1.993 122.538 120.500 0.074 0.000 2.249 154 R HA -0.063 4.277 4.340 -0.001 0.000 0.230 154 R C 1.749 178.072 176.300 0.038 0.000 1.121 154 R CA 1.778 57.907 56.100 0.048 0.000 0.997 154 R CB -0.770 29.553 30.300 0.039 0.000 0.867 154 R HN 0.593 nan 8.270 nan 0.000 0.465 155 S N -0.663 115.059 115.700 0.037 0.000 2.522 155 S HA 0.149 4.619 4.470 -0.001 0.000 0.227 155 S C 1.577 176.201 174.600 0.041 0.000 0.986 155 S CA 0.332 58.554 58.200 0.038 0.000 0.929 155 S CB 0.205 63.428 63.200 0.040 0.000 0.769 155 S HN 0.694 nan 8.310 nan 0.000 0.529 156 G N 0.488 109.315 108.800 0.045 0.000 2.213 156 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.236 156 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.236 156 G C -0.048 174.876 174.900 0.039 0.000 0.991 156 G CA 0.121 45.243 45.100 0.037 0.000 0.629 156 G HN 0.517 nan 8.290 nan 0.000 0.517 157 L N 1.003 122.258 121.223 0.054 0.000 2.399 157 L HA 0.603 4.942 4.340 -0.001 0.000 0.266 157 L C 1.085 178.023 176.870 0.112 0.000 1.114 157 L CA -0.974 53.899 54.840 0.055 0.000 0.804 157 L CB 0.853 42.935 42.059 0.038 0.000 1.146 157 L HN 0.092 nan 8.230 nan 0.000 0.451 158 R N 1.509 122.060 120.500 0.086 0.000 2.404 158 R HA 0.509 4.849 4.340 -0.001 0.000 0.291 158 R C -1.357 175.151 176.300 0.346 0.000 1.025 158 R CA -0.548 55.643 56.100 0.153 0.000 0.991 158 R CB 1.402 31.694 30.300 -0.015 0.000 1.053 158 R HN 0.506 nan 8.270 nan 0.000 0.479 159 Y N -1.102 119.307 120.300 0.182 0.000 2.625 159 Y HA 0.637 5.186 4.550 -0.001 0.000 0.338 159 Y C -1.031 174.663 175.900 -0.344 0.000 1.123 159 Y CA -1.600 56.486 58.100 -0.024 0.000 1.046 159 Y CB 1.397 39.721 38.460 -0.227 0.000 1.299 159 Y HN 0.674 nan 8.280 nan 0.000 0.464 160 R N 0.707 120.793 120.500 -0.690 0.000 2.739 160 R HA 0.722 5.061 4.340 -0.001 0.000 0.271 160 R C -2.299 173.580 176.300 -0.702 0.000 1.010 160 R CA -0.764 54.741 56.100 -0.992 0.000 0.897 160 R CB 1.679 31.158 30.300 -1.368 0.000 1.236 160 R HN 0.484 nan 8.270 nan 0.000 0.466 161 F N 1.082 120.780 119.950 -0.418 0.000 2.421 161 F HA 0.490 5.016 4.527 -0.001 0.000 0.337 161 F C 0.445 175.956 175.800 -0.483 0.000 1.105 161 F CA -0.444 57.380 58.000 -0.293 0.000 1.049 161 F CB 1.414 40.309 39.000 -0.175 0.000 1.139 161 F HN 0.297 nan 8.300 nan 0.000 0.479 162 H N 0.753 119.778 119.070 -0.074 0.000 2.572 162 H HA 0.516 5.072 4.556 -0.000 0.000 0.359 162 H C -0.994 174.175 175.328 -0.264 0.000 1.134 162 H CA -0.785 55.115 56.048 -0.247 0.000 1.187 162 H CB 2.272 31.877 29.762 -0.262 0.000 1.597 162 H HN 0.418 nan 8.280 nan 0.000 0.524 163 S N 2.389 117.937 115.700 -0.253 0.000 2.552 163 S HA 0.408 4.878 4.470 -0.001 0.000 0.314 163 S C -1.178 173.253 174.600 -0.282 0.000 1.099 163 S CA -0.615 57.489 58.200 -0.159 0.000 1.070 163 S CB 0.545 63.696 63.200 -0.082 0.000 0.998 163 S HN 0.364 nan 8.310 nan 0.000 0.474 164 Y N 1.554 121.897 120.300 0.072 0.000 2.446 164 Y HA 0.675 5.225 4.550 -0.000 0.000 0.345 164 Y C 0.503 176.634 175.900 0.385 0.000 0.984 164 Y CA -0.971 57.243 58.100 0.191 0.000 1.058 164 Y CB 1.626 40.124 38.460 0.063 0.000 1.220 164 Y HN 0.449 nan 8.280 nan 0.000 0.455 165 R N 1.790 122.649 120.500 0.599 0.000 2.740 165 R HA 0.746 5.086 4.340 -0.001 0.000 0.273 165 R C -1.219 175.190 176.300 0.182 0.000 0.998 165 R CA -1.302 55.043 56.100 0.408 0.000 0.900 165 R CB 3.147 33.565 30.300 0.197 0.000 1.223 165 R HN 0.825 nan 8.270 nan 0.000 0.466 166 R N -0.484 119.938 120.500 -0.130 0.000 2.764 166 R HA 0.848 5.187 4.340 -0.001 0.000 0.270 166 R C -1.463 174.709 176.300 -0.213 0.000 1.014 166 R CA -0.573 55.351 56.100 -0.293 0.000 0.904 166 R CB 1.753 31.623 30.300 -0.716 0.000 1.236 166 R HN 0.729 nan 8.270 nan 0.000 0.466 167 D N 0.000 120.298 120.400 -0.170 0.000 6.856 167 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 167 D CA 0.000 nan 54.000 nan 0.000 0.868 167 D CB 0.000 nan 40.800 nan 0.000 0.688 167 D HN 0.000 nan 8.370 nan 0.000 0.683