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 1hq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPTI MSVSPGEKVT LTcSASSVSS NYVYWYQQKP GSSPKVWIYS DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSMEA EDAASYFcLQ WSSFPYTFGG DATA SEQUENCE GTKLELKRAD VAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.030 54.000 0.051 0.000 0.868 1 D CB 0.000 40.828 40.800 0.047 0.000 0.688 2 I N 1.583 122.175 120.570 0.037 0.000 2.471 2 I HA 0.197 4.366 4.170 -0.001 0.000 0.286 2 I C 0.355 176.491 176.117 0.033 0.000 1.079 2 I CA -0.573 60.745 61.300 0.031 0.000 1.398 2 I CB 1.377 39.387 38.000 0.018 0.000 1.403 2 I HN -0.181 nan 8.210 nan 0.000 0.530 3 V N 7.950 127.887 119.914 0.039 0.000 2.408 3 V HA 0.194 4.313 4.120 -0.001 0.000 0.267 3 V C 0.311 176.433 176.094 0.047 0.000 1.047 3 V CA -0.406 61.922 62.300 0.046 0.000 0.937 3 V CB 0.877 32.729 31.823 0.048 0.000 0.999 3 V HN 0.458 nan 8.190 nan 0.000 0.472 4 L N 5.242 126.495 121.223 0.049 0.000 2.255 4 L HA 0.379 4.719 4.340 -0.001 0.000 0.289 4 L C 0.358 177.271 176.870 0.071 0.000 1.046 4 L CA -0.008 54.859 54.840 0.046 0.000 0.816 4 L CB 1.126 43.194 42.059 0.015 0.000 1.197 4 L HN 0.611 nan 8.230 nan 0.000 0.427 5 T N 3.236 117.836 114.554 0.077 0.000 2.744 5 T HA 0.331 4.681 4.350 -0.001 0.000 0.291 5 T C -0.169 174.594 174.700 0.104 0.000 0.957 5 T CA -0.412 61.740 62.100 0.086 0.000 1.002 5 T CB 1.361 70.275 68.868 0.077 0.000 0.919 5 T HN 0.491 nan 8.240 nan 0.000 0.468 6 Q N 1.809 121.675 119.800 0.110 0.000 2.306 6 Q HA 0.700 5.040 4.340 -0.001 0.000 0.265 6 Q C -0.707 175.361 176.000 0.114 0.000 1.022 6 Q CA -0.746 55.138 55.803 0.135 0.000 0.853 6 Q CB 1.713 30.538 28.738 0.145 0.000 1.327 6 Q HN 0.861 nan 8.270 nan 0.000 0.449 7 S N 0.953 116.729 115.700 0.127 0.000 2.543 7 S HA 0.587 5.057 4.470 -0.001 0.000 0.274 7 S C -2.920 171.730 174.600 0.085 0.000 1.149 7 S CA -1.247 57.007 58.200 0.090 0.000 0.866 7 S CB 1.698 64.942 63.200 0.073 0.000 1.111 7 S HN 0.388 nan 8.310 nan 0.000 0.457 8 P HA 0.289 nan 4.420 nan 0.000 0.274 8 P C 0.298 177.624 177.300 0.044 0.000 1.256 8 P CA -0.221 62.904 63.100 0.042 0.000 0.795 8 P CB 0.408 32.124 31.700 0.027 0.000 1.038 9 T N -0.557 114.017 114.554 0.033 0.000 2.978 9 T HA 0.124 4.474 4.350 -0.001 0.000 0.262 9 T C 0.862 175.571 174.700 0.015 0.000 1.063 9 T CA 0.983 63.098 62.100 0.025 0.000 1.140 9 T CB -0.128 68.754 68.868 0.022 0.000 0.886 9 T HN 0.317 nan 8.240 nan 0.000 0.470 10 I N 0.287 120.867 120.570 0.016 0.000 2.841 10 I HA 0.592 4.762 4.170 -0.001 0.000 0.298 10 I C -1.828 174.301 176.117 0.020 0.000 1.304 10 I CA -1.202 60.108 61.300 0.017 0.000 1.019 10 I CB 2.229 40.233 38.000 0.005 0.000 1.282 10 I HN 0.167 nan 8.210 nan 0.000 0.432 11 M N 4.053 123.670 119.600 0.030 0.000 2.523 11 M HA 0.326 4.806 4.480 -0.001 0.000 0.287 11 M C -1.794 174.535 176.300 0.048 0.000 1.160 11 M CA -0.169 55.149 55.300 0.030 0.000 0.902 11 M CB 2.081 34.692 32.600 0.018 0.000 1.752 11 M HN 0.520 nan 8.290 nan 0.000 0.504 12 S N 2.035 117.769 115.700 0.057 0.000 2.489 12 S HA 0.827 5.297 4.470 -0.001 0.000 0.291 12 S C -1.158 173.477 174.600 0.058 0.000 1.151 12 S CA -0.563 57.689 58.200 0.087 0.000 1.082 12 S CB 1.531 64.808 63.200 0.129 0.000 1.019 12 S HN 0.451 nan 8.310 nan 0.000 0.492 13 V N 2.794 122.738 119.914 0.049 0.000 2.709 13 V HA 0.490 4.610 4.120 -0.001 0.000 0.308 13 V C -0.247 175.853 176.094 0.009 0.000 1.062 13 V CA -0.923 61.387 62.300 0.017 0.000 0.901 13 V CB 2.227 34.045 31.823 -0.007 0.000 1.003 13 V HN 0.849 nan 8.190 nan 0.000 0.425 14 S N 4.662 120.360 115.700 -0.002 0.000 2.586 14 S HA 0.499 4.969 4.470 -0.001 0.000 0.274 14 S C -2.517 172.066 174.600 -0.028 0.000 1.281 14 S CA -1.026 57.166 58.200 -0.015 0.000 1.035 14 S CB 1.059 64.252 63.200 -0.011 0.000 0.962 14 S HN 0.600 nan 8.310 nan 0.000 0.512 15 P HA 0.166 nan 4.420 nan 0.000 0.266 15 P C 1.119 178.395 177.300 -0.040 0.000 1.193 15 P CA 0.979 64.056 63.100 -0.039 0.000 0.770 15 P CB 0.158 31.834 31.700 -0.039 0.000 0.836 16 G N 0.237 109.009 108.800 -0.048 0.000 2.284 16 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.261 16 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.261 16 G C 0.302 175.169 174.900 -0.055 0.000 0.997 16 G CA -0.054 45.016 45.100 -0.050 0.000 0.621 16 G HN 0.531 nan 8.290 nan 0.000 0.534 17 E N 0.637 120.806 120.200 -0.052 0.000 2.371 17 E HA 0.412 4.761 4.350 -0.001 0.000 0.257 17 E C 0.354 176.910 176.600 -0.073 0.000 1.134 17 E CA -0.315 56.053 56.400 -0.053 0.000 0.919 17 E CB 0.892 30.567 29.700 -0.041 0.000 1.025 17 E HN 0.467 nan 8.360 nan 0.000 0.438 18 K N 0.823 121.181 120.400 -0.070 0.000 2.156 18 K HA 0.417 4.736 4.320 -0.001 0.000 0.271 18 K C -1.133 175.416 176.600 -0.084 0.000 0.995 18 K CA -0.528 55.707 56.287 -0.087 0.000 0.890 18 K CB 1.343 33.797 32.500 -0.076 0.000 1.073 18 K HN 0.221 nan 8.250 nan 0.000 0.454 19 V N 2.919 122.768 119.914 -0.109 0.000 2.841 19 V HA 0.505 4.625 4.120 -0.001 0.000 0.310 19 V C -1.524 174.497 176.094 -0.122 0.000 1.090 19 V CA -0.260 61.979 62.300 -0.102 0.000 0.930 19 V CB 2.451 34.210 31.823 -0.105 0.000 1.014 19 V HN 0.885 nan 8.190 nan 0.000 0.425 20 T N 7.728 122.224 114.554 -0.098 0.000 2.864 20 T HA 0.522 4.872 4.350 -0.001 0.000 0.299 20 T C -0.442 174.210 174.700 -0.081 0.000 1.011 20 T CA -0.282 61.757 62.100 -0.103 0.000 0.975 20 T CB 0.701 69.526 68.868 -0.072 0.000 0.962 20 T HN 0.583 nan 8.240 nan 0.000 0.448 21 L N 2.560 123.707 121.223 -0.126 0.000 2.418 21 L HA 0.635 4.975 4.340 -0.001 0.000 0.265 21 L C 0.574 177.480 176.870 0.061 0.000 1.143 21 L CA -0.626 54.187 54.840 -0.044 0.000 0.809 21 L CB 0.642 42.641 42.059 -0.100 0.000 1.124 21 L HN 0.502 nan 8.230 nan 0.000 0.456 22 T N -0.030 114.644 114.554 0.200 0.000 2.906 22 T HA 0.409 4.759 4.350 -0.001 0.000 0.295 22 T C -1.177 173.753 174.700 0.384 0.000 1.075 22 T CA -0.434 61.829 62.100 0.270 0.000 1.005 22 T CB 2.044 71.006 68.868 0.157 0.000 1.136 22 T HN 0.697 nan 8.240 nan 0.000 0.498 23 c N 2.493 121.324 118.600 0.386 0.000 2.679 23 c HA 0.685 5.255 4.570 -0.001 0.000 0.354 23 c C -0.588 173.650 174.090 0.247 0.000 1.067 23 c CA -0.397 56.101 56.329 0.282 0.000 1.317 23 c CB -0.527 42.110 42.510 0.212 0.000 1.843 23 c HN 0.860 nan 8.230 nan 0.000 0.459 24 S N 3.720 119.523 115.700 0.172 0.000 2.451 24 S HA 0.809 5.279 4.470 -0.001 0.000 0.301 24 S C 0.033 174.706 174.600 0.121 0.000 1.116 24 S CA -0.332 57.961 58.200 0.154 0.000 1.093 24 S CB 1.567 64.836 63.200 0.116 0.000 1.017 24 S HN 1.131 nan 8.310 nan 0.000 0.482 25 A N 1.873 124.771 122.820 0.131 0.000 2.312 25 A HA 0.553 4.873 4.320 -0.001 0.000 0.326 25 A C 1.010 178.640 177.584 0.076 0.000 1.172 25 A CA -0.728 51.362 52.037 0.088 0.000 0.821 25 A CB 0.411 19.459 19.000 0.082 0.000 1.166 25 A HN 0.899 nan 8.150 nan 0.000 0.493 26 S N 1.134 116.869 115.700 0.058 0.000 2.653 26 S HA 0.005 4.475 4.470 -0.001 0.000 0.233 26 S C 0.800 175.429 174.600 0.049 0.000 0.970 26 S CA 0.405 58.636 58.200 0.051 0.000 0.947 26 S CB -1.124 62.102 63.200 0.044 0.000 0.771 26 S HN 1.162 nan 8.310 nan 0.000 0.538 27 S N 1.333 117.074 115.700 0.068 0.000 2.586 27 S HA 0.661 5.130 4.470 -0.001 0.000 0.274 27 S C -0.144 174.503 174.600 0.078 0.000 1.281 27 S CA -0.357 57.896 58.200 0.089 0.000 1.035 27 S CB 1.332 64.576 63.200 0.073 0.000 0.962 27 S HN 0.929 nan 8.310 nan 0.000 0.512 28 V N -0.859 119.119 119.914 0.106 0.000 3.049 28 V HA 0.755 4.875 4.120 -0.001 0.000 0.309 28 V C 0.032 176.176 176.094 0.083 0.000 1.148 28 V CA -0.940 61.391 62.300 0.052 0.000 0.990 28 V CB 1.319 33.117 31.823 -0.042 0.000 1.039 28 V HN 1.017 nan 8.190 nan 0.000 0.430 29 S N 1.867 117.597 115.700 0.049 0.000 2.525 29 S HA 0.122 4.592 4.470 -0.001 0.000 0.285 29 S C 1.653 176.222 174.600 -0.052 0.000 1.283 29 S CA 0.349 58.557 58.200 0.014 0.000 1.072 29 S CB 0.632 63.852 63.200 0.033 0.000 0.867 29 S HN 2.077 nan 8.310 nan 0.000 0.492 30 S N 4.668 120.391 115.700 0.037 0.000 2.440 30 S HA -0.145 4.325 4.470 -0.001 0.000 0.238 30 S C 1.482 176.022 174.600 -0.099 0.000 1.010 30 S CA 1.258 59.532 58.200 0.124 0.000 0.972 30 S CB -0.462 62.826 63.200 0.146 0.000 0.774 30 S HN 0.831 nan 8.310 nan 0.000 0.501 31 N N 0.269 118.761 118.700 -0.346 0.000 2.396 31 N HA 0.002 4.742 4.740 -0.001 0.000 0.180 31 N C -0.321 174.757 175.510 -0.720 0.000 1.028 31 N CA 0.872 53.575 53.050 -0.579 0.000 0.893 31 N CB -0.111 37.856 38.487 -0.866 0.000 0.967 31 N HN 0.583 nan 8.380 nan 0.000 0.440 32 Y N 0.043 120.159 120.300 -0.308 0.000 2.781 32 Y HA 0.356 4.906 4.550 -0.001 0.000 0.326 32 Y C -0.212 175.512 175.900 -0.294 0.000 1.019 32 Y CA -0.454 57.274 58.100 -0.621 0.000 1.372 32 Y CB 0.342 38.126 38.460 -1.127 0.000 1.260 32 Y HN -0.321 nan 8.280 nan 0.000 0.546 33 V N 1.336 121.268 119.914 0.030 0.000 2.357 33 V HA 0.316 4.436 4.120 -0.001 0.000 0.281 33 V C -0.791 175.425 176.094 0.204 0.000 1.015 33 V CA -1.091 61.186 62.300 -0.038 0.000 0.827 33 V CB 0.262 31.819 31.823 -0.443 0.000 1.018 33 V HN 0.107 nan 8.190 nan 0.000 0.432 34 Y N 2.391 122.698 120.300 0.012 0.000 2.519 34 Y HA 0.658 5.207 4.550 -0.001 0.000 0.324 34 Y C -0.329 175.514 175.900 -0.095 0.000 1.214 34 Y CA -1.664 56.470 58.100 0.056 0.000 1.260 34 Y CB 1.587 40.092 38.460 0.076 0.000 1.311 34 Y HN 0.547 nan 8.280 nan 0.000 0.505 35 W N 0.906 122.288 121.300 0.137 0.000 2.839 35 W HA 0.551 5.211 4.660 -0.001 0.000 0.334 35 W C -1.694 174.869 176.519 0.073 0.000 1.064 35 W CA -0.681 56.793 57.345 0.216 0.000 1.236 35 W CB 1.168 30.772 29.460 0.240 0.000 1.405 35 W HN 0.258 nan 8.180 nan 0.000 0.478 36 Y N 1.483 122.117 120.300 0.556 0.000 2.485 36 Y HA 0.416 4.966 4.550 -0.000 0.000 0.345 36 Y C -0.016 175.979 175.900 0.158 0.000 0.998 36 Y CA -1.281 57.053 58.100 0.390 0.000 1.059 36 Y CB 2.231 40.890 38.460 0.332 0.000 1.234 36 Y HN 0.332 nan 8.280 nan 0.000 0.461 37 Q N 2.865 122.646 119.800 -0.033 0.000 2.333 37 Q HA 0.443 4.782 4.340 -0.001 0.000 0.267 37 Q C -1.546 174.270 176.000 -0.307 0.000 1.012 37 Q CA -0.892 54.518 55.803 -0.655 0.000 0.824 37 Q CB 1.895 29.702 28.738 -1.552 0.000 1.290 37 Q HN 0.780 nan 8.270 nan 0.000 0.449 38 Q N 3.398 123.043 119.800 -0.259 0.000 2.290 38 Q HA 0.387 4.726 4.340 -0.001 0.000 0.269 38 Q C -1.617 174.309 176.000 -0.124 0.000 1.016 38 Q CA -0.759 54.993 55.803 -0.084 0.000 0.754 38 Q CB 1.538 30.343 28.738 0.111 0.000 1.247 38 Q HN 0.452 nan 8.270 nan 0.000 0.451 39 K N 4.050 124.386 120.400 -0.107 0.000 2.118 39 K HA 0.466 4.786 4.320 -0.001 0.000 0.267 39 K C -2.551 174.030 176.600 -0.032 0.000 0.991 39 K CA -1.942 54.299 56.287 -0.077 0.000 0.916 39 K CB 1.147 33.607 32.500 -0.067 0.000 1.041 39 K HN 0.421 nan 8.250 nan 0.000 0.455 40 P HA -0.011 nan 4.420 nan 0.000 0.261 40 P C 0.052 177.350 177.300 -0.003 0.000 1.173 40 P CA 0.984 64.084 63.100 -0.001 0.000 0.760 40 P CB 0.479 32.182 31.700 0.005 0.000 0.783 41 G N 1.534 110.334 108.800 -0.000 0.000 2.179 41 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.257 41 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.257 41 G C 0.173 175.068 174.900 -0.007 0.000 1.010 41 G CA 0.212 45.310 45.100 -0.004 0.000 0.736 41 G HN 0.600 nan 8.290 nan 0.000 0.513 42 S N -1.103 114.591 115.700 -0.010 0.000 2.595 42 S HA 0.812 5.282 4.470 -0.001 0.000 0.281 42 S C 0.193 174.784 174.600 -0.015 0.000 1.117 42 S CA -0.021 58.173 58.200 -0.009 0.000 0.873 42 S CB 1.979 65.176 63.200 -0.005 0.000 1.108 42 S HN 1.327 nan 8.310 nan 0.000 0.477 43 S N 1.152 116.845 115.700 -0.013 0.000 2.632 43 S HA 0.618 5.087 4.470 -0.001 0.000 0.267 43 S C -2.869 171.728 174.600 -0.005 0.000 1.276 43 S CA -1.159 57.024 58.200 -0.028 0.000 0.998 43 S CB -0.226 62.957 63.200 -0.028 0.000 0.953 43 S HN 0.355 nan 8.310 nan 0.000 0.547 44 P HA 0.275 nan 4.420 nan 0.000 0.269 44 P C -0.807 176.598 177.300 0.175 0.000 1.217 44 P CA -0.268 62.865 63.100 0.054 0.000 0.783 44 P CB 0.345 32.001 31.700 -0.074 0.000 0.898 45 K N 1.135 121.722 120.400 0.311 0.000 2.464 45 K HA 0.436 4.756 4.320 -0.001 0.000 0.253 45 K C -1.223 175.674 176.600 0.495 0.000 0.933 45 K CA -1.017 55.492 56.287 0.369 0.000 0.801 45 K CB 1.943 34.615 32.500 0.286 0.000 1.271 45 K HN 0.158 nan 8.250 nan 0.000 0.430 46 V N 5.748 125.884 119.914 0.370 0.000 2.585 46 V HA 0.000 4.120 4.120 -0.001 0.000 0.296 46 V C -0.052 176.188 176.094 0.243 0.000 1.035 46 V CA 0.527 62.858 62.300 0.051 0.000 1.084 46 V CB 0.472 32.356 31.823 0.101 0.000 0.953 46 V HN 0.934 nan 8.190 nan 0.000 0.483 47 W N 5.767 127.005 121.300 -0.103 0.000 2.952 47 W HA 0.408 5.068 4.660 0.000 0.000 0.251 47 W C 0.184 176.669 176.519 -0.056 0.000 1.144 47 W CA -0.200 57.105 57.345 -0.065 0.000 1.551 47 W CB 0.609 30.042 29.460 -0.045 0.000 0.978 47 W HN 0.377 nan 8.180 nan 0.000 0.648 48 I N 1.331 121.982 120.570 0.135 0.000 2.610 48 I HA 0.142 4.311 4.170 -0.001 0.000 0.289 48 I C -1.182 174.877 176.117 -0.096 0.000 1.163 48 I CA -1.057 60.234 61.300 -0.014 0.000 1.044 48 I CB 1.926 39.977 38.000 0.085 0.000 1.251 48 I HN -0.191 nan 8.210 nan 0.000 0.424 49 Y N 2.676 122.754 120.300 -0.370 0.000 2.487 49 Y HA 0.623 5.172 4.550 -0.001 0.000 0.337 49 Y C 0.659 176.261 175.900 -0.496 0.000 1.076 49 Y CA -1.592 55.964 58.100 -0.907 0.000 1.115 49 Y CB 1.415 39.258 38.460 -1.028 0.000 1.235 49 Y HN 0.551 nan 8.280 nan 0.000 0.468 50 S N 2.315 117.833 115.700 -0.302 0.000 3.484 50 S HA -0.269 4.200 4.470 -0.001 0.000 0.384 50 S C 0.930 175.492 174.600 -0.064 0.000 0.932 50 S CA 1.161 59.303 58.200 -0.096 0.000 1.293 50 S CB -1.850 61.341 63.200 -0.014 0.000 0.919 50 S HN 1.162 nan 8.310 nan 0.000 0.540 51 T N -0.802 113.780 114.554 0.047 0.000 11.768 51 T HA -0.373 3.976 4.350 -0.001 0.000 0.418 51 T C 0.977 175.736 174.700 0.099 0.000 1.447 51 T CA 2.772 64.992 62.100 0.200 0.000 2.407 51 T CB -1.443 67.589 68.868 0.273 0.000 2.876 51 T HN 1.555 nan 8.240 nan 0.000 0.925 52 S N 0.297 115.966 115.700 -0.052 0.000 2.952 52 S HA 0.346 4.816 4.470 -0.001 0.000 0.251 52 S C -0.359 174.096 174.600 -0.241 0.000 1.021 52 S CA -0.731 57.403 58.200 -0.111 0.000 1.067 52 S CB 0.406 63.563 63.200 -0.072 0.000 1.002 52 S HN 0.508 nan 8.310 nan 0.000 0.574 53 N N 2.492 120.917 118.700 -0.457 0.000 2.444 53 N HA 0.390 5.130 4.740 -0.001 0.000 0.262 53 N C -0.518 174.556 175.510 -0.727 0.000 0.974 53 N CA -0.394 52.236 53.050 -0.699 0.000 0.933 53 N CB 1.577 39.352 38.487 -1.187 0.000 1.137 53 N HN 0.358 nan 8.380 nan 0.000 0.498 54 L N 1.510 122.485 121.223 -0.413 0.000 2.483 54 L HA 0.180 4.520 4.340 -0.001 0.000 0.276 54 L C 1.275 177.993 176.870 -0.253 0.000 1.213 54 L CA -0.098 54.549 54.840 -0.322 0.000 0.843 54 L CB 0.197 42.119 42.059 -0.228 0.000 1.107 54 L HN 0.458 nan 8.230 nan 0.000 0.487 55 A N 2.527 125.217 122.820 -0.217 0.000 2.336 55 A HA 0.368 4.687 4.320 -0.001 0.000 0.291 55 A C 0.195 177.713 177.584 -0.111 0.000 1.266 55 A CA -0.360 51.662 52.037 -0.025 0.000 0.891 55 A CB 0.815 19.805 19.000 -0.016 0.000 1.366 55 A HN 0.639 nan 8.150 nan 0.000 0.507 56 S N -1.284 114.386 115.700 -0.051 0.000 2.510 56 S HA 0.442 4.911 4.470 -0.001 0.000 0.279 56 S C 1.208 175.742 174.600 -0.111 0.000 1.284 56 S CA 0.896 59.060 58.200 -0.059 0.000 1.059 56 S CB -0.220 62.973 63.200 -0.011 0.000 0.901 56 S HN 2.378 nan 8.310 nan 0.000 0.491 57 G N 3.214 111.948 108.800 -0.110 0.000 2.241 57 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.244 57 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.244 57 G C 0.139 174.920 174.900 -0.198 0.000 0.998 57 G CA 0.025 45.063 45.100 -0.103 0.000 0.621 57 G HN 1.007 nan 8.290 nan 0.000 0.519 58 V N 3.100 122.770 119.914 -0.406 0.000 2.529 58 V HA 0.356 4.476 4.120 -0.001 0.000 0.292 58 V C -1.056 174.914 176.094 -0.206 0.000 1.028 58 V CA -0.750 61.176 62.300 -0.623 0.000 1.074 58 V CB 0.870 32.085 31.823 -1.013 0.000 0.958 58 V HN 0.218 nan 8.190 nan 0.000 0.481 59 P HA 0.140 nan 4.420 nan 0.000 0.269 59 P C 0.669 178.039 177.300 0.118 0.000 1.209 59 P CA -0.021 63.154 63.100 0.126 0.000 0.776 59 P CB 0.735 32.587 31.700 0.252 0.000 0.876 60 A N 4.015 126.859 122.820 0.041 0.000 2.076 60 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 60 A C 1.935 179.519 177.584 0.000 0.000 1.160 60 A CA 1.630 53.672 52.037 0.009 0.000 0.653 60 A CB -0.855 18.138 19.000 -0.012 0.000 0.801 60 A HN 0.700 nan 8.150 nan 0.000 0.455 61 R N -1.919 118.569 120.500 -0.021 0.000 2.189 61 R HA 0.056 4.396 4.340 -0.001 0.000 0.223 61 R C -0.061 176.127 176.300 -0.188 0.000 1.092 61 R CA 0.437 56.460 56.100 -0.129 0.000 0.989 61 R CB -0.551 29.623 30.300 -0.210 0.000 0.876 61 R HN 0.356 nan 8.270 nan 0.000 0.457 62 F N 1.301 121.241 119.950 -0.016 0.000 2.410 62 F HA 0.271 4.798 4.527 -0.001 0.000 0.334 62 F C 0.695 176.446 175.800 -0.082 0.000 1.134 62 F CA 0.278 58.266 58.000 -0.019 0.000 1.227 62 F CB 1.512 40.546 39.000 0.056 0.000 1.194 62 F HN 0.061 nan 8.300 nan 0.000 0.571 63 S N 1.146 116.908 115.700 0.102 0.000 2.548 63 S HA 0.715 5.184 4.470 -0.001 0.000 0.278 63 S C -0.903 173.656 174.600 -0.069 0.000 1.150 63 S CA -0.447 57.745 58.200 -0.015 0.000 0.907 63 S CB 1.122 64.295 63.200 -0.046 0.000 1.108 63 S HN 1.038 nan 8.310 nan 0.000 0.459 64 G N 1.122 109.870 108.800 -0.087 0.000 2.600 64 G HA2 0.881 4.841 3.960 -0.001 0.000 0.303 64 G HA3 0.881 4.841 3.960 -0.001 0.000 0.303 64 G C -0.464 174.411 174.900 -0.041 0.000 1.253 64 G CA -0.261 44.781 45.100 -0.098 0.000 0.974 64 G HN 1.959 nan 8.290 nan 0.000 0.483 65 S N -1.939 113.768 115.700 0.012 0.000 2.663 65 S HA 0.838 5.308 4.470 -0.001 0.000 0.264 65 S C -0.309 174.301 174.600 0.018 0.000 1.112 65 S CA 0.551 58.754 58.200 0.005 0.000 0.823 65 S CB 1.158 64.335 63.200 -0.038 0.000 1.111 65 S HN 2.797 nan 8.310 nan 0.000 0.476 66 G N -0.162 108.578 108.800 -0.100 0.000 2.362 66 G HA2 0.485 4.445 3.960 -0.001 0.000 0.656 66 G HA3 0.485 4.445 3.960 -0.001 0.000 0.656 66 G C -0.591 173.966 174.900 -0.571 0.000 1.376 66 G CA 0.311 45.212 45.100 -0.332 0.000 0.971 66 G HN 2.103 nan 8.290 nan 0.000 0.636 67 S N -1.230 113.987 115.700 -0.805 0.000 2.615 67 S HA 0.848 5.318 4.470 -0.001 0.000 0.268 67 S C 1.085 175.445 174.600 -0.400 0.000 1.146 67 S CA 1.288 59.152 58.200 -0.561 0.000 0.818 67 S CB 0.907 63.985 63.200 -0.203 0.000 1.111 67 S HN 3.041 nan 8.310 nan 0.000 0.465 68 G N 1.974 110.727 108.800 -0.078 0.000 2.675 68 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.312 68 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.312 68 G C 0.838 175.830 174.900 0.153 0.000 1.186 68 G CA 1.281 46.399 45.100 0.029 0.000 0.965 68 G HN 1.656 nan 8.290 nan 0.000 0.548 69 T N 0.508 115.116 114.554 0.091 0.000 3.084 69 T HA 0.576 4.925 4.350 -0.001 0.000 0.270 69 T C 0.082 174.893 174.700 0.184 0.000 1.008 69 T CA 1.283 63.489 62.100 0.176 0.000 0.900 69 T CB -0.250 68.680 68.868 0.102 0.000 1.084 69 T HN 0.748 nan 8.240 nan 0.000 0.538 70 S N 1.097 116.813 115.700 0.026 0.000 2.647 70 S HA 0.696 5.165 4.470 -0.001 0.000 0.300 70 S C -1.761 172.725 174.600 -0.190 0.000 1.129 70 S CA -0.530 57.688 58.200 0.030 0.000 1.029 70 S CB 0.967 64.157 63.200 -0.016 0.000 1.007 70 S HN 0.318 nan 8.310 nan 0.000 0.484 71 Y N 1.003 121.396 120.300 0.154 0.000 2.536 71 Y HA 0.741 5.291 4.550 -0.001 0.000 0.347 71 Y C 0.385 176.474 175.900 0.315 0.000 1.000 71 Y CA -0.813 57.426 58.100 0.231 0.000 1.051 71 Y CB 2.152 40.785 38.460 0.287 0.000 1.259 71 Y HN 0.690 nan 8.280 nan 0.000 0.468 72 S N 1.641 117.568 115.700 0.379 0.000 2.537 72 S HA 0.688 5.158 4.470 -0.001 0.000 0.270 72 S C -1.913 172.598 174.600 -0.148 0.000 1.142 72 S CA -0.882 57.423 58.200 0.176 0.000 0.870 72 S CB 1.498 64.735 63.200 0.062 0.000 1.112 72 S HN 0.790 nan 8.310 nan 0.000 0.466 73 L N 1.638 122.548 121.223 -0.522 0.000 2.331 73 L HA 0.852 5.192 4.340 -0.001 0.000 0.275 73 L C -1.037 175.627 176.870 -0.343 0.000 1.022 73 L CA -0.064 54.362 54.840 -0.691 0.000 0.812 73 L CB 2.072 43.339 42.059 -1.320 0.000 1.257 73 L HN 0.960 nan 8.230 nan 0.000 0.435 74 T N 4.973 119.399 114.554 -0.214 0.000 2.916 74 T HA 0.552 4.901 4.350 -0.001 0.000 0.298 74 T C -0.656 173.950 174.700 -0.156 0.000 1.031 74 T CA -0.331 61.673 62.100 -0.161 0.000 0.993 74 T CB 1.549 70.342 68.868 -0.125 0.000 1.045 74 T HN 0.361 nan 8.240 nan 0.000 0.454 75 I N 2.000 122.438 120.570 -0.220 0.000 2.378 75 I HA 0.305 4.475 4.170 -0.001 0.000 0.291 75 I C 1.246 177.214 176.117 -0.249 0.000 0.992 75 I CA -0.619 60.470 61.300 -0.353 0.000 1.154 75 I CB 1.937 39.682 38.000 -0.425 0.000 1.315 75 I HN 0.598 nan 8.210 nan 0.000 0.448 76 S N 3.635 119.189 115.700 -0.244 0.000 2.380 76 S HA -0.117 4.352 4.470 -0.001 0.000 0.217 76 S C 0.797 175.310 174.600 -0.145 0.000 1.036 76 S CA 1.606 59.708 58.200 -0.162 0.000 1.050 76 S CB -0.022 63.093 63.200 -0.142 0.000 1.016 76 S HN 0.845 nan 8.310 nan 0.000 0.419 77 S N 0.618 116.224 115.700 -0.157 0.000 2.659 77 S HA 0.609 5.079 4.470 -0.001 0.000 0.312 77 S C -0.544 173.972 174.600 -0.140 0.000 1.114 77 S CA -0.866 57.261 58.200 -0.122 0.000 1.063 77 S CB 1.202 64.349 63.200 -0.088 0.000 0.996 77 S HN 0.223 nan 8.310 nan 0.000 0.478 78 M N 3.236 122.763 119.600 -0.123 0.000 2.247 78 M HA 0.276 4.756 4.480 -0.001 0.000 0.318 78 M C -0.096 176.162 176.300 -0.070 0.000 1.054 78 M CA 1.321 56.557 55.300 -0.106 0.000 1.117 78 M CB -0.167 32.390 32.600 -0.072 0.000 1.515 78 M HN 0.795 nan 8.290 nan 0.000 0.442 79 E N 1.904 122.080 120.200 -0.041 0.000 2.429 79 E HA 0.493 4.843 4.350 -0.001 0.000 0.276 79 E C 0.208 176.818 176.600 0.016 0.000 0.953 79 E CA -0.072 56.322 56.400 -0.009 0.000 0.787 79 E CB 1.498 31.203 29.700 0.008 0.000 1.307 79 E HN 0.770 nan 8.360 nan 0.000 0.458 80 A N 1.439 124.266 122.820 0.011 0.000 1.873 80 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 80 A C 1.738 179.345 177.584 0.038 0.000 1.193 80 A CA 2.362 54.405 52.037 0.009 0.000 0.629 80 A CB -0.779 18.218 19.000 -0.004 0.000 0.826 80 A HN 0.739 nan 8.150 nan 0.000 0.447 81 E N -0.472 119.765 120.200 0.062 0.000 2.333 81 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 81 E C 0.267 176.953 176.600 0.144 0.000 1.007 81 E CA 1.204 57.658 56.400 0.091 0.000 0.845 81 E CB -0.462 29.305 29.700 0.111 0.000 0.766 81 E HN 0.490 nan 8.360 nan 0.000 0.507 82 D N 1.443 121.954 120.400 0.184 0.000 2.363 82 D HA 0.089 4.729 4.640 -0.001 0.000 0.226 82 D C -0.011 176.449 176.300 0.267 0.000 1.020 82 D CA 0.586 54.776 54.000 0.316 0.000 0.892 82 D CB 0.185 41.140 40.800 0.257 0.000 0.900 82 D HN 0.310 nan 8.370 nan 0.000 0.531 83 A N 0.546 123.453 122.820 0.145 0.000 2.350 83 A HA 0.633 4.953 4.320 -0.001 0.000 0.293 83 A C 0.318 177.951 177.584 0.080 0.000 1.231 83 A CA 0.179 52.286 52.037 0.116 0.000 0.883 83 A CB 0.035 19.069 19.000 0.057 0.000 1.133 83 A HN 0.176 nan 8.150 nan 0.000 0.533 84 A N 1.992 124.882 122.820 0.117 0.000 2.410 84 A HA 0.692 5.012 4.320 -0.001 0.000 0.300 84 A C -0.277 177.279 177.584 -0.046 0.000 1.077 84 A CA -0.413 51.596 52.037 -0.046 0.000 0.610 84 A CB -0.093 18.754 19.000 -0.256 0.000 1.371 84 A HN 0.975 nan 8.150 nan 0.000 0.510 85 S N -0.455 115.123 115.700 -0.203 0.000 2.585 85 S HA 0.703 5.172 4.470 -0.001 0.000 0.277 85 S C -1.555 172.789 174.600 -0.428 0.000 1.241 85 S CA 0.090 58.158 58.200 -0.220 0.000 1.041 85 S CB 0.361 63.423 63.200 -0.229 0.000 0.987 85 S HN 0.427 nan 8.310 nan 0.000 0.512 86 Y N 1.519 121.668 120.300 -0.251 0.000 2.326 86 Y HA 0.531 5.081 4.550 -0.001 0.000 0.329 86 Y C -0.692 175.197 175.900 -0.019 0.000 0.973 86 Y CA -0.832 57.275 58.100 0.012 0.000 1.162 86 Y CB 0.795 39.354 38.460 0.165 0.000 1.147 86 Y HN 0.522 nan 8.280 nan 0.000 0.456 87 F N 2.059 122.247 119.950 0.396 0.000 2.507 87 F HA 0.703 5.229 4.527 -0.001 0.000 0.327 87 F C 0.091 175.951 175.800 0.101 0.000 1.068 87 F CA -1.230 56.926 58.000 0.260 0.000 0.965 87 F CB 1.313 40.454 39.000 0.235 0.000 1.192 87 F HN 0.491 nan 8.300 nan 0.000 0.476 88 c N 2.077 120.627 118.600 -0.083 0.000 2.493 88 c HA 0.925 5.494 4.570 -0.001 0.000 0.326 88 c C -0.864 173.122 174.090 -0.173 0.000 1.200 88 c CA -0.998 54.947 56.329 -0.639 0.000 1.739 88 c CB 0.882 42.587 42.510 -1.341 0.000 2.300 88 c HN 0.830 nan 8.230 nan 0.000 0.500 89 L N 2.702 123.825 121.223 -0.167 0.000 2.370 89 L HA 0.806 5.146 4.340 -0.001 0.000 0.266 89 L C -0.799 175.965 176.870 -0.176 0.000 1.002 89 L CA -0.234 54.461 54.840 -0.243 0.000 0.818 89 L CB 2.169 44.057 42.059 -0.286 0.000 1.325 89 L HN 0.997 nan 8.230 nan 0.000 0.418 90 Q N 4.207 123.877 119.800 -0.216 0.000 2.292 90 Q HA 0.516 4.855 4.340 -0.001 0.000 0.270 90 Q C -1.586 174.318 176.000 -0.160 0.000 1.024 90 Q CA -0.530 55.179 55.803 -0.156 0.000 0.768 90 Q CB 1.352 29.986 28.738 -0.173 0.000 1.250 90 Q HN 0.702 nan 8.270 nan 0.000 0.447 91 W N 2.861 123.860 121.300 -0.501 0.000 1.505 91 W HA 0.505 5.165 4.660 -0.001 0.000 0.300 91 W C -0.838 175.280 176.519 -0.669 0.000 0.826 91 W CA -0.765 56.011 57.345 -0.949 0.000 2.485 91 W CB -0.105 28.296 29.460 -1.766 0.000 2.163 91 W HN 0.672 nan 8.180 nan 0.000 0.518 92 S N 0.959 116.414 115.700 -0.408 0.000 2.539 92 S HA 0.364 4.834 4.470 -0.001 0.000 0.221 92 S C -0.067 174.416 174.600 -0.195 0.000 0.987 92 S CA 0.182 58.158 58.200 -0.372 0.000 0.929 92 S CB 0.073 63.214 63.200 -0.099 0.000 0.832 92 S HN 0.172 nan 8.310 nan 0.000 0.492 93 S N 0.398 116.018 115.700 -0.133 0.000 2.548 93 S HA 0.462 4.932 4.470 -0.001 0.000 0.278 93 S C -1.506 173.094 174.600 0.000 0.000 1.150 93 S CA -0.630 57.555 58.200 -0.024 0.000 0.907 93 S CB 0.747 63.953 63.200 0.010 0.000 1.108 93 S HN 0.280 nan 8.310 nan 0.000 0.459 94 F N 4.199 124.203 119.950 0.089 0.000 2.412 94 F HA 0.469 4.995 4.527 -0.001 0.000 0.348 94 F C -1.213 174.585 175.800 -0.003 0.000 1.102 94 F CA -1.063 56.942 58.000 0.008 0.000 1.196 94 F CB 0.610 39.563 39.000 -0.077 0.000 1.144 94 F HN 0.322 nan 8.300 nan 0.000 0.541 95 P HA 0.183 nan 4.420 nan 0.000 0.280 95 P C -1.431 175.914 177.300 0.075 0.000 1.272 95 P CA -0.467 62.711 63.100 0.131 0.000 0.819 95 P CB 0.685 32.443 31.700 0.096 0.000 1.122 96 Y N 0.150 120.383 120.300 -0.112 0.000 2.442 96 Y HA 0.346 4.896 4.550 -0.001 0.000 0.330 96 Y C 1.362 177.175 175.900 -0.144 0.000 1.129 96 Y CA -0.500 57.483 58.100 -0.195 0.000 1.365 96 Y CB -0.239 38.067 38.460 -0.258 0.000 1.233 96 Y HN 0.290 nan 8.280 nan 0.000 0.529 97 T N 0.867 115.405 114.554 -0.027 0.000 2.886 97 T HA 0.741 5.090 4.350 -0.001 0.000 0.292 97 T C -0.684 173.934 174.700 -0.138 0.000 1.012 97 T CA -0.796 61.296 62.100 -0.014 0.000 0.982 97 T CB 1.029 69.921 68.868 0.041 0.000 1.018 97 T HN 0.171 nan 8.240 nan 0.000 0.451 98 F N 0.911 120.851 119.950 -0.016 0.000 2.364 98 F HA 0.755 5.282 4.527 0.000 0.000 0.316 98 F C 1.367 177.185 175.800 0.030 0.000 1.133 98 F CA -0.322 57.667 58.000 -0.019 0.000 1.051 98 F CB 0.823 39.769 39.000 -0.089 0.000 1.342 98 F HN 0.970 nan 8.300 nan 0.000 0.507 99 G N -0.858 108.134 108.800 0.319 0.000 2.509 99 G HA2 0.438 4.397 3.960 -0.001 0.000 0.328 99 G HA3 0.438 4.397 3.960 -0.001 0.000 0.328 99 G C 0.773 175.880 174.900 0.344 0.000 1.194 99 G CA -0.389 44.851 45.100 0.234 0.000 0.967 99 G HN 0.866 nan 8.290 nan 0.000 0.488 100 G N -0.965 107.977 108.800 0.236 0.000 2.450 100 G HA2 0.401 4.361 3.960 -0.001 0.000 0.220 100 G HA3 0.401 4.361 3.960 -0.001 0.000 0.220 100 G C 1.070 176.113 174.900 0.238 0.000 1.130 100 G CA 1.159 46.399 45.100 0.234 0.000 0.760 100 G HN 2.086 nan 8.290 nan 0.000 0.557 101 G N -2.694 106.150 108.800 0.073 0.000 2.619 101 G HA2 0.259 4.219 3.960 -0.001 0.000 0.686 101 G HA3 0.259 4.219 3.960 -0.001 0.000 0.686 101 G C -0.684 174.109 174.900 -0.179 0.000 1.256 101 G CA -0.318 44.533 45.100 -0.415 0.000 0.826 101 G HN 0.699 nan 8.290 nan 0.000 0.619 102 T N 1.195 115.647 114.554 -0.170 0.000 2.937 102 T HA 0.553 4.902 4.350 -0.001 0.000 0.297 102 T C 0.005 174.706 174.700 0.002 0.000 0.991 102 T CA -0.599 61.494 62.100 -0.012 0.000 0.990 102 T CB 1.745 70.666 68.868 0.087 0.000 0.991 102 T HN 0.705 nan 8.240 nan 0.000 0.440 103 K N 3.378 123.780 120.400 0.003 0.000 2.130 103 K HA 0.660 4.979 4.320 -0.001 0.000 0.268 103 K C -1.072 175.572 176.600 0.073 0.000 0.983 103 K CA -0.735 55.572 56.287 0.033 0.000 0.893 103 K CB 0.705 33.214 32.500 0.014 0.000 1.066 103 K HN 0.482 nan 8.250 nan 0.000 0.450 104 L N 3.863 125.152 121.223 0.110 0.000 2.372 104 L HA 0.374 4.714 4.340 -0.001 0.000 0.274 104 L C -0.627 176.301 176.870 0.097 0.000 0.988 104 L CA -0.640 54.258 54.840 0.096 0.000 0.833 104 L CB 1.917 44.038 42.059 0.103 0.000 1.236 104 L HN 0.692 nan 8.230 nan 0.000 0.410 105 E N 3.236 123.495 120.200 0.097 0.000 2.204 105 E HA 0.364 4.713 4.350 -0.001 0.000 0.276 105 E C -0.932 175.734 176.600 0.110 0.000 0.974 105 E CA -0.826 55.648 56.400 0.124 0.000 0.815 105 E CB 2.867 32.683 29.700 0.193 0.000 1.119 105 E HN 0.286 nan 8.360 nan 0.000 0.393 106 L N 3.738 125.011 121.223 0.083 0.000 2.283 106 L HA 0.245 4.585 4.340 -0.001 0.000 0.287 106 L C -0.330 176.542 176.870 0.004 0.000 1.073 106 L CA -0.044 54.814 54.840 0.030 0.000 0.822 106 L CB 0.212 42.262 42.059 -0.014 0.000 1.186 106 L HN 0.500 nan 8.230 nan 0.000 0.436 107 K N 4.696 125.105 120.400 0.014 0.000 2.436 107 K HA 0.150 4.469 4.320 -0.001 0.000 0.275 107 K C -0.142 176.289 176.600 -0.282 0.000 0.999 107 K CA 0.073 56.332 56.287 -0.048 0.000 0.980 107 K CB 0.793 33.320 32.500 0.045 0.000 0.919 107 K HN 0.663 nan 8.250 nan 0.000 0.484 108 R N 0.683 120.795 120.500 -0.648 0.000 2.906 108 R HA 0.612 4.951 4.340 -0.001 0.000 0.258 108 R C -1.414 174.676 176.300 -0.350 0.000 1.156 108 R CA -0.954 54.856 56.100 -0.483 0.000 0.996 108 R CB 0.428 30.415 30.300 -0.523 0.000 1.259 108 R HN 0.438 nan 8.270 nan 0.000 0.462 109 A N 0.896 123.615 122.820 -0.170 0.000 2.425 109 A HA 0.269 4.589 4.320 -0.001 0.000 0.249 109 A C -0.650 176.975 177.584 0.068 0.000 1.084 109 A CA -0.255 51.764 52.037 -0.029 0.000 0.781 109 A CB -0.272 18.725 19.000 -0.006 0.000 1.019 109 A HN 0.639 nan 8.150 nan 0.000 0.490 110 D N -0.080 120.424 120.400 0.173 0.000 2.478 110 D HA 0.305 4.945 4.640 -0.001 0.000 0.234 110 D C -0.211 176.240 176.300 0.252 0.000 1.154 110 D CA 0.799 54.974 54.000 0.292 0.000 0.874 110 D CB 1.016 41.944 40.800 0.213 0.000 1.198 110 D HN 0.425 nan 8.370 nan 0.000 0.455 111 V N 0.214 120.337 119.914 0.348 0.000 2.891 111 V HA 0.627 4.747 4.120 -0.001 0.000 0.304 111 V C -1.328 174.952 176.094 0.310 0.000 1.171 111 V CA -0.679 61.782 62.300 0.267 0.000 0.943 111 V CB 1.902 33.856 31.823 0.219 0.000 1.037 111 V HN 0.661 nan 8.190 nan 0.000 0.427 112 A N 8.265 131.220 122.820 0.224 0.000 2.327 112 A HA 0.891 5.211 4.320 -0.001 0.000 0.283 112 A C -2.507 175.138 177.584 0.102 0.000 1.127 112 A CA -1.498 50.650 52.037 0.185 0.000 0.810 112 A CB 0.597 19.686 19.000 0.147 0.000 1.066 112 A HN 0.742 nan 8.150 nan 0.000 0.492 113 P HA 0.175 nan 4.420 nan 0.000 0.272 113 P C -0.492 176.818 177.300 0.016 0.000 1.223 113 P CA 0.137 63.235 63.100 -0.003 0.000 0.784 113 P CB 0.688 32.206 31.700 -0.305 0.000 0.923 114 T N 2.005 116.595 114.554 0.060 0.000 2.801 114 T HA 0.311 4.660 4.350 -0.001 0.000 0.306 114 T C 0.064 174.796 174.700 0.053 0.000 1.020 114 T CA -0.347 61.784 62.100 0.052 0.000 0.948 114 T CB 0.239 69.150 68.868 0.071 0.000 0.962 114 T HN 0.084 nan 8.240 nan 0.000 0.465 115 V N 3.424 123.346 119.914 0.013 0.000 2.481 115 V HA 0.625 4.745 4.120 -0.001 0.000 0.286 115 V C 0.256 176.357 176.094 0.012 0.000 1.042 115 V CA -0.632 61.672 62.300 0.005 0.000 0.928 115 V CB 1.654 33.439 31.823 -0.065 0.000 0.986 115 V HN 0.874 nan 8.190 nan 0.000 0.462 116 S N 4.112 119.841 115.700 0.049 0.000 2.548 116 S HA 0.753 5.223 4.470 -0.001 0.000 0.286 116 S C -0.676 173.821 174.600 -0.170 0.000 1.098 116 S CA -0.473 57.694 58.200 -0.054 0.000 0.930 116 S CB 2.128 65.409 63.200 0.135 0.000 1.070 116 S HN 0.697 nan 8.310 nan 0.000 0.480 117 I N 1.806 122.102 120.570 -0.457 0.000 2.785 117 I HA 0.711 4.881 4.170 -0.001 0.000 0.302 117 I C -2.024 173.637 176.117 -0.760 0.000 1.069 117 I CA -1.106 60.011 61.300 -0.305 0.000 1.045 117 I CB 1.374 39.365 38.000 -0.014 0.000 1.236 117 I HN 0.608 nan 8.210 nan 0.000 0.429 118 F N 6.448 126.345 119.950 -0.088 0.000 2.573 118 F HA 0.536 5.062 4.527 -0.002 0.000 0.316 118 F C -2.336 173.283 175.800 -0.302 0.000 1.148 118 F CA -1.760 56.105 58.000 -0.225 0.000 0.940 118 F CB 1.689 40.569 39.000 -0.201 0.000 1.214 118 F HN 0.207 nan 8.300 nan 0.000 0.448 119 P HA 0.339 nan 4.420 nan 0.000 0.276 119 P C -2.690 174.487 177.300 -0.205 0.000 1.261 119 P CA -1.543 61.282 63.100 -0.459 0.000 0.800 119 P CB 0.507 31.738 31.700 -0.782 0.000 1.066 120 P HA 0.040 nan 4.420 nan 0.000 0.272 120 P C 0.039 177.248 177.300 -0.151 0.000 1.248 120 P CA 0.173 63.114 63.100 -0.264 0.000 0.799 120 P CB 0.098 31.515 31.700 -0.472 0.000 0.997 121 S N -1.709 113.918 115.700 -0.121 0.000 2.681 121 S HA 0.335 4.805 4.470 -0.001 0.000 0.299 121 S C 1.121 175.688 174.600 -0.054 0.000 1.113 121 S CA -0.451 57.706 58.200 -0.072 0.000 1.013 121 S CB 1.151 64.313 63.200 -0.063 0.000 1.076 121 S HN 0.252 nan 8.310 nan 0.000 0.534 122 S N 1.122 116.805 115.700 -0.028 0.000 2.359 122 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 122 S C 1.770 176.357 174.600 -0.021 0.000 1.035 122 S CA 1.813 60.005 58.200 -0.013 0.000 1.018 122 S CB -0.686 62.512 63.200 -0.004 0.000 0.876 122 S HN 0.844 nan 8.310 nan 0.000 0.448 123 E N 1.130 121.314 120.200 -0.026 0.000 2.049 123 E HA -0.290 4.059 4.350 -0.001 0.000 0.198 123 E C 2.294 178.872 176.600 -0.036 0.000 1.007 123 E CA 1.317 57.701 56.400 -0.028 0.000 0.809 123 E CB -0.316 29.366 29.700 -0.029 0.000 0.749 123 E HN 0.570 nan 8.360 nan 0.000 0.450 124 Q N 0.367 120.135 119.800 -0.054 0.000 2.170 124 Q HA -0.176 4.163 4.340 -0.001 0.000 0.203 124 Q C 2.172 178.136 176.000 -0.062 0.000 0.976 124 Q CA 0.678 56.442 55.803 -0.065 0.000 0.858 124 Q CB 0.114 28.795 28.738 -0.095 0.000 0.907 124 Q HN 0.158 nan 8.270 nan 0.000 0.433 125 L N 0.304 121.492 121.223 -0.058 0.000 2.017 125 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 125 L C 2.321 179.184 176.870 -0.010 0.000 1.073 125 L CA 1.935 56.755 54.840 -0.033 0.000 0.745 125 L CB -1.216 40.837 42.059 -0.009 0.000 0.894 125 L HN 0.216 nan 8.230 nan 0.000 0.432 126 T N -1.510 113.038 114.554 -0.010 0.000 2.737 126 T HA -0.215 4.134 4.350 -0.001 0.000 0.269 126 T C 2.015 176.711 174.700 -0.007 0.000 1.040 126 T CA 1.650 63.747 62.100 -0.004 0.000 1.142 126 T CB -0.299 68.565 68.868 -0.006 0.000 0.861 126 T HN 0.389 nan 8.240 nan 0.000 0.456 127 S N -0.020 115.670 115.700 -0.015 0.000 2.555 127 S HA 0.184 4.654 4.470 -0.001 0.000 0.230 127 S C 1.600 176.192 174.600 -0.013 0.000 0.978 127 S CA 1.051 59.241 58.200 -0.016 0.000 0.934 127 S CB -0.676 62.509 63.200 -0.025 0.000 0.766 127 S HN 0.823 nan 8.310 nan 0.000 0.533 128 G N -0.494 108.300 108.800 -0.010 0.000 2.149 128 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.235 128 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.235 128 G C 0.213 175.106 174.900 -0.011 0.000 1.018 128 G CA -0.062 45.037 45.100 -0.002 0.000 0.728 128 G HN 1.120 nan 8.290 nan 0.000 0.508 129 G N -1.397 107.383 108.800 -0.033 0.000 2.619 129 G HA2 0.992 4.951 3.960 -0.001 0.000 0.296 129 G HA3 0.992 4.951 3.960 -0.001 0.000 0.296 129 G C -0.631 174.205 174.900 -0.107 0.000 1.334 129 G CA 0.020 45.086 45.100 -0.056 0.000 0.934 129 G HN 1.708 nan 8.290 nan 0.000 0.476 130 A N 0.260 122.988 122.820 -0.154 0.000 2.408 130 A HA 0.815 5.135 4.320 -0.001 0.000 0.295 130 A C -0.534 176.869 177.584 -0.301 0.000 1.040 130 A CA -0.521 51.333 52.037 -0.306 0.000 0.707 130 A CB 1.813 20.525 19.000 -0.480 0.000 1.235 130 A HN 0.877 nan 8.150 nan 0.000 0.418 131 S N 0.846 116.358 115.700 -0.312 0.000 2.605 131 S HA 0.565 5.035 4.470 -0.001 0.000 0.308 131 S C -0.654 173.792 174.600 -0.257 0.000 1.113 131 S CA -0.401 57.644 58.200 -0.258 0.000 1.049 131 S CB 1.468 64.559 63.200 -0.181 0.000 1.001 131 S HN 0.682 nan 8.310 nan 0.000 0.480 132 V N 4.373 124.132 119.914 -0.257 0.000 2.370 132 V HA 0.495 4.614 4.120 -0.001 0.000 0.279 132 V C -0.244 175.842 176.094 -0.014 0.000 1.029 132 V CA -0.577 61.661 62.300 -0.103 0.000 0.870 132 V CB 1.474 33.245 31.823 -0.087 0.000 0.984 132 V HN 0.641 nan 8.190 nan 0.000 0.451 133 V N 4.147 124.121 119.914 0.102 0.000 2.513 133 V HA 0.460 4.580 4.120 -0.001 0.000 0.299 133 V C -0.230 175.947 176.094 0.139 0.000 1.035 133 V CA -0.460 61.868 62.300 0.047 0.000 0.889 133 V CB 1.799 33.479 31.823 -0.239 0.000 0.988 133 V HN 0.987 nan 8.190 nan 0.000 0.440 134 c N 6.312 124.972 118.600 0.099 0.000 2.396 134 c HA 0.742 5.312 4.570 -0.001 0.000 0.321 134 c C -0.904 173.167 174.090 -0.032 0.000 1.233 134 c CA -0.656 55.682 56.329 0.015 0.000 1.440 134 c CB 0.052 42.529 42.510 -0.055 0.000 2.110 134 c HN 0.672 nan 8.230 nan 0.000 0.473 135 F N 5.705 125.759 119.950 0.173 0.000 2.436 135 F HA 0.678 5.205 4.527 0.000 0.000 0.340 135 F C -0.058 175.767 175.800 0.042 0.000 1.113 135 F CA -1.050 57.014 58.000 0.107 0.000 1.022 135 F CB 1.329 40.425 39.000 0.159 0.000 1.128 135 F HN 0.278 nan 8.300 nan 0.000 0.466 136 L N 4.810 126.162 121.223 0.214 0.000 2.324 136 L HA 0.414 4.754 4.340 -0.001 0.000 0.274 136 L C -0.490 176.542 176.870 0.270 0.000 1.012 136 L CA -0.325 54.563 54.840 0.080 0.000 0.859 136 L CB 0.493 42.437 42.059 -0.192 0.000 1.224 136 L HN 0.420 nan 8.230 nan 0.000 0.429 137 N N 3.109 121.951 118.700 0.237 0.000 2.487 137 N HA 0.323 5.062 4.740 -0.001 0.000 0.292 137 N C -0.276 175.395 175.510 0.269 0.000 1.108 137 N CA -0.565 52.625 53.050 0.233 0.000 0.956 137 N CB 1.060 39.616 38.487 0.116 0.000 1.176 137 N HN 0.411 nan 8.380 nan 0.000 0.484 138 N N 0.457 119.260 118.700 0.171 0.000 2.667 138 N HA -0.215 4.524 4.740 -0.001 0.000 0.263 138 N C -0.903 174.724 175.510 0.196 0.000 1.038 138 N CA 0.798 53.912 53.050 0.107 0.000 0.749 138 N CB -1.703 36.832 38.487 0.080 0.000 0.892 138 N HN 0.471 nan 8.380 nan 0.000 0.546 139 F N -1.658 118.351 119.950 0.098 0.000 2.618 139 F HA 0.872 5.398 4.527 -0.001 0.000 0.332 139 F C -0.386 175.575 175.800 0.267 0.000 1.061 139 F CA -1.520 56.519 58.000 0.066 0.000 0.974 139 F CB 1.300 40.179 39.000 -0.202 0.000 1.310 139 F HN 0.040 nan 8.300 nan 0.000 0.491 140 Y N 0.574 121.087 120.300 0.354 0.000 2.457 140 Y HA 0.453 5.003 4.550 0.000 0.000 0.322 140 Y C -3.088 173.129 175.900 0.528 0.000 1.218 140 Y CA -2.281 56.048 58.100 0.382 0.000 1.116 140 Y CB 1.943 40.544 38.460 0.236 0.000 1.335 140 Y HN 0.424 nan 8.280 nan 0.000 0.452 141 P HA 0.085 nan 4.420 nan 0.000 0.273 141 P C 0.159 177.365 177.300 -0.158 0.000 1.258 141 P CA 0.137 62.900 63.100 -0.562 0.000 0.802 141 P CB 0.728 32.295 31.700 -0.221 0.000 1.040 142 K N 0.105 120.273 120.400 -0.386 0.000 2.243 142 K HA -0.053 4.267 4.320 -0.001 0.000 0.201 142 K C -0.394 176.230 176.600 0.040 0.000 1.051 142 K CA 0.605 56.654 56.287 -0.398 0.000 0.970 142 K CB -0.452 31.454 32.500 -0.990 0.000 0.755 142 K HN 0.493 nan 8.250 nan 0.000 0.465 143 D N 1.538 121.943 120.400 0.009 0.000 2.401 143 D HA 0.148 4.788 4.640 -0.001 0.000 0.254 143 D C -0.168 176.265 176.300 0.221 0.000 1.192 143 D CA 0.195 54.241 54.000 0.078 0.000 0.885 143 D CB 0.798 41.599 40.800 0.002 0.000 1.147 143 D HN 0.178 nan 8.370 nan 0.000 0.478 144 I N 0.942 121.654 120.570 0.237 0.000 2.842 144 I HA 0.321 4.491 4.170 -0.001 0.000 0.297 144 I C -1.859 174.337 176.117 0.131 0.000 1.380 144 I CA -0.936 60.469 61.300 0.176 0.000 1.018 144 I CB 2.217 40.224 38.000 0.011 0.000 1.311 144 I HN 0.294 nan 8.210 nan 0.000 0.439 145 N N 4.518 123.251 118.700 0.055 0.000 2.370 145 N HA 0.725 5.465 4.740 -0.001 0.000 0.303 145 N C -1.865 173.630 175.510 -0.025 0.000 1.103 145 N CA -0.301 52.775 53.050 0.043 0.000 0.848 145 N CB 2.203 40.710 38.487 0.032 0.000 1.235 145 N HN 0.302 nan 8.380 nan 0.000 0.496 146 V N 2.699 122.600 119.914 -0.022 0.000 2.577 146 V HA 0.459 4.579 4.120 -0.001 0.000 0.303 146 V C -0.450 175.598 176.094 -0.076 0.000 1.042 146 V CA -0.770 61.466 62.300 -0.106 0.000 0.872 146 V CB 1.619 33.355 31.823 -0.145 0.000 0.998 146 V HN 0.615 nan 8.190 nan 0.000 0.423 147 K N 3.067 123.379 120.400 -0.145 0.000 2.259 147 K HA 0.563 4.883 4.320 -0.001 0.000 0.249 147 K C -1.634 174.855 176.600 -0.185 0.000 0.942 147 K CA -0.582 55.664 56.287 -0.068 0.000 0.816 147 K CB 2.523 35.002 32.500 -0.034 0.000 1.155 147 K HN 0.557 nan 8.250 nan 0.000 0.428 148 W N 1.747 123.043 121.300 -0.006 0.000 2.606 148 W HA 0.401 5.067 4.660 0.010 0.000 0.332 148 W C -0.261 176.245 176.519 -0.021 0.000 1.052 148 W CA -0.478 56.866 57.345 -0.002 0.000 1.223 148 W CB 1.489 30.958 29.460 0.015 0.000 1.383 148 W HN 0.169 nan 8.180 nan 0.000 0.524 149 K N 3.881 124.407 120.400 0.209 0.000 2.471 149 K HA 0.539 4.859 4.320 -0.001 0.000 0.252 149 K C -1.119 175.493 176.600 0.020 0.000 0.938 149 K CA -0.744 55.586 56.287 0.071 0.000 0.796 149 K CB 2.053 34.549 32.500 -0.007 0.000 1.161 149 K HN 0.353 nan 8.250 nan 0.000 0.425 150 I N 2.886 123.408 120.570 -0.079 0.000 2.362 150 I HA 0.106 4.276 4.170 -0.001 0.000 0.289 150 I C -0.494 175.463 176.117 -0.266 0.000 0.994 150 I CA -0.396 60.726 61.300 -0.297 0.000 1.158 150 I CB 1.486 39.288 38.000 -0.331 0.000 1.315 150 I HN 0.677 nan 8.210 nan 0.000 0.451 151 D N 5.607 125.827 120.400 -0.300 0.000 2.689 151 D HA -0.194 4.446 4.640 -0.001 0.000 0.237 151 D C 1.204 177.443 176.300 -0.101 0.000 1.148 151 D CA 1.639 55.542 54.000 -0.162 0.000 0.656 151 D CB -0.833 39.941 40.800 -0.043 0.000 1.050 151 D HN 1.113 nan 8.370 nan 0.000 0.426 152 G N -1.066 107.672 108.800 -0.103 0.000 2.220 152 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.269 152 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.269 152 G C 0.443 175.314 174.900 -0.047 0.000 0.977 152 G CA 0.814 45.875 45.100 -0.065 0.000 0.634 152 G HN 0.816 nan 8.290 nan 0.000 0.539 153 S N 0.054 115.721 115.700 -0.055 0.000 2.508 153 S HA 0.503 4.973 4.470 -0.001 0.000 0.284 153 S C 0.149 174.736 174.600 -0.023 0.000 1.192 153 S CA -0.120 58.058 58.200 -0.037 0.000 1.070 153 S CB 1.274 64.449 63.200 -0.041 0.000 1.004 153 S HN 0.465 nan 8.310 nan 0.000 0.493 154 E N 3.187 123.386 120.200 -0.001 0.000 2.257 154 E HA 0.198 4.548 4.350 -0.001 0.000 0.278 154 E C -0.236 176.385 176.600 0.035 0.000 1.049 154 E CA -0.280 56.138 56.400 0.030 0.000 0.876 154 E CB 0.491 30.209 29.700 0.029 0.000 1.035 154 E HN 0.465 nan 8.360 nan 0.000 0.419 155 R N 3.099 123.641 120.500 0.069 0.000 2.387 155 R HA 0.098 4.438 4.340 -0.001 0.000 0.314 155 R C 0.507 176.856 176.300 0.081 0.000 0.958 155 R CA -0.312 55.816 56.100 0.046 0.000 0.846 155 R CB 0.789 31.095 30.300 0.009 0.000 1.147 155 R HN 0.599 nan 8.270 nan 0.000 0.447 156 Q N 2.488 122.318 119.800 0.050 0.000 2.214 156 Q HA 0.118 4.458 4.340 -0.001 0.000 0.229 156 Q C -0.730 175.285 176.000 0.026 0.000 0.835 156 Q CA 0.235 56.075 55.803 0.062 0.000 0.953 156 Q CB 0.442 29.218 28.738 0.063 0.000 1.131 156 Q HN 0.545 nan 8.270 nan 0.000 0.501 157 N N 0.817 119.515 118.700 -0.003 0.000 2.426 157 N HA 0.420 5.159 4.740 -0.001 0.000 0.275 157 N C -0.241 175.238 175.510 -0.051 0.000 1.019 157 N CA 0.222 53.262 53.050 -0.016 0.000 0.941 157 N CB 1.137 39.617 38.487 -0.011 0.000 1.123 157 N HN 0.387 nan 8.380 nan 0.000 0.486 158 G N 0.915 109.685 108.800 -0.050 0.000 2.167 158 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.194 158 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.194 158 G C -0.485 174.340 174.900 -0.125 0.000 1.027 158 G CA -0.603 44.448 45.100 -0.082 0.000 0.717 158 G HN 0.426 nan 8.290 nan 0.000 0.501 159 V N 0.594 120.463 119.914 -0.075 0.000 2.384 159 V HA 0.688 4.807 4.120 -0.001 0.000 0.287 159 V C 0.116 176.217 176.094 0.011 0.000 1.020 159 V CA -0.881 61.382 62.300 -0.062 0.000 0.850 159 V CB 1.683 33.524 31.823 0.030 0.000 0.987 159 V HN 0.348 nan 8.190 nan 0.000 0.436 160 L N 6.192 127.420 121.223 0.009 0.000 2.295 160 L HA 0.576 4.916 4.340 -0.001 0.000 0.281 160 L C -0.118 176.797 176.870 0.076 0.000 1.018 160 L CA 0.161 55.027 54.840 0.044 0.000 0.841 160 L CB 0.869 42.939 42.059 0.019 0.000 1.218 160 L HN 0.573 nan 8.230 nan 0.000 0.424 161 N N 2.398 121.163 118.700 0.108 0.000 2.487 161 N HA 0.538 5.277 4.740 -0.001 0.000 0.292 161 N C -1.011 174.580 175.510 0.135 0.000 1.108 161 N CA -0.368 52.728 53.050 0.077 0.000 0.956 161 N CB 2.016 40.559 38.487 0.093 0.000 1.176 161 N HN 0.451 nan 8.380 nan 0.000 0.484 162 S N 0.814 116.539 115.700 0.042 0.000 2.603 162 S HA 0.431 4.901 4.470 -0.001 0.000 0.274 162 S C -1.662 173.016 174.600 0.131 0.000 1.168 162 S CA -0.764 57.546 58.200 0.184 0.000 0.963 162 S CB 0.628 63.910 63.200 0.135 0.000 1.078 162 S HN 0.422 nan 8.310 nan 0.000 0.477 163 W N 3.076 124.442 121.300 0.110 0.000 2.578 163 W HA 0.400 5.058 4.660 -0.003 0.000 0.346 163 W C 0.929 177.512 176.519 0.108 0.000 1.075 163 W CA -0.664 56.755 57.345 0.123 0.000 1.233 163 W CB 1.980 31.500 29.460 0.099 0.000 1.358 163 W HN 0.815 nan 8.180 nan 0.000 0.574 164 T N -1.528 113.231 114.554 0.342 0.000 2.891 164 T HA 0.297 4.646 4.350 -0.001 0.000 0.294 164 T C -0.183 174.677 174.700 0.266 0.000 1.065 164 T CA -0.555 61.671 62.100 0.210 0.000 0.936 164 T CB 1.322 70.252 68.868 0.104 0.000 1.415 164 T HN 0.195 nan 8.240 nan 0.000 0.572 165 D N -0.026 120.457 120.400 0.139 0.000 2.384 165 D HA 0.212 4.852 4.640 -0.001 0.000 0.250 165 D C -0.194 176.045 176.300 -0.102 0.000 1.029 165 D CA -0.493 53.572 54.000 0.108 0.000 0.990 165 D CB 1.403 42.233 40.800 0.052 0.000 1.175 165 D HN 0.663 nan 8.370 nan 0.000 0.532 166 Q N 1.330 120.962 119.800 -0.279 0.000 2.239 166 Q HA -0.066 4.274 4.340 -0.001 0.000 0.286 166 Q C -0.181 175.641 176.000 -0.297 0.000 1.102 166 Q CA 0.136 55.568 55.803 -0.618 0.000 0.936 166 Q CB 0.417 28.910 28.738 -0.409 0.000 1.127 166 Q HN 0.259 nan 8.270 nan 0.000 0.380 167 D N 1.985 122.213 120.400 -0.287 0.000 2.472 167 D HA -0.074 4.566 4.640 -0.001 0.000 0.237 167 D C 0.562 176.792 176.300 -0.117 0.000 1.141 167 D CA 0.577 54.484 54.000 -0.154 0.000 0.875 167 D CB 1.023 41.745 40.800 -0.131 0.000 1.192 167 D HN 0.730 nan 8.370 nan 0.000 0.450 168 S N 2.980 118.636 115.700 -0.074 0.000 2.527 168 S HA -0.052 4.418 4.470 -0.001 0.000 0.222 168 S C 1.333 175.908 174.600 -0.042 0.000 0.985 168 S CA 0.390 58.560 58.200 -0.050 0.000 0.921 168 S CB 0.279 63.462 63.200 -0.029 0.000 0.772 168 S HN 0.330 nan 8.310 nan 0.000 0.529 169 K N 1.804 122.176 120.400 -0.046 0.000 2.166 169 K HA 0.135 4.454 4.320 -0.001 0.000 0.201 169 K C 0.910 177.485 176.600 -0.042 0.000 1.052 169 K CA 1.310 57.576 56.287 -0.036 0.000 0.969 169 K CB -0.002 32.481 32.500 -0.030 0.000 0.761 169 K HN 0.687 nan 8.250 nan 0.000 0.459 170 D N -2.523 117.843 120.400 -0.057 0.000 2.525 170 D HA 0.160 4.800 4.640 -0.001 0.000 0.231 170 D C -0.417 175.829 176.300 -0.090 0.000 1.216 170 D CA -0.176 53.789 54.000 -0.059 0.000 0.813 170 D CB 0.556 41.333 40.800 -0.039 0.000 1.108 170 D HN -0.136 nan 8.370 nan 0.000 0.524 171 S N -0.715 114.916 115.700 -0.115 0.000 3.380 171 S HA -0.210 4.260 4.470 -0.001 0.000 0.300 171 S C 0.657 175.153 174.600 -0.174 0.000 1.255 171 S CA 1.184 59.289 58.200 -0.159 0.000 0.963 171 S CB -2.633 60.467 63.200 -0.167 0.000 1.106 171 S HN 0.851 nan 8.310 nan 0.000 0.629 172 T N -1.401 113.058 114.554 -0.157 0.000 2.897 172 T HA 0.746 5.096 4.350 -0.001 0.000 0.278 172 T C -0.174 174.321 174.700 -0.343 0.000 0.981 172 T CA -0.566 61.464 62.100 -0.117 0.000 0.973 172 T CB 0.997 69.844 68.868 -0.035 0.000 1.092 172 T HN 0.179 nan 8.240 nan 0.000 0.543 173 Y N -0.850 119.259 120.300 -0.319 0.000 2.621 173 Y HA 0.679 5.229 4.550 -0.000 0.000 0.334 173 Y C 0.478 176.023 175.900 -0.592 0.000 1.074 173 Y CA -0.869 56.956 58.100 -0.459 0.000 1.149 173 Y CB 2.536 40.623 38.460 -0.623 0.000 1.302 173 Y HN 0.762 nan 8.280 nan 0.000 0.501 174 S N 1.693 117.333 115.700 -0.099 0.000 2.536 174 S HA 0.583 5.053 4.470 -0.001 0.000 0.271 174 S C -1.360 173.319 174.600 0.131 0.000 1.134 174 S CA -0.809 57.441 58.200 0.083 0.000 0.897 174 S CB 1.578 64.802 63.200 0.040 0.000 1.094 174 S HN 0.606 nan 8.310 nan 0.000 0.473 175 M N 2.332 122.053 119.600 0.202 0.000 2.644 175 M HA 0.661 5.141 4.480 -0.001 0.000 0.304 175 M C -1.326 174.987 176.300 0.023 0.000 1.215 175 M CA -0.448 54.775 55.300 -0.128 0.000 0.871 175 M CB 2.129 34.445 32.600 -0.473 0.000 1.740 175 M HN 0.641 nan 8.290 nan 0.000 0.464 176 S N 1.835 117.531 115.700 -0.007 0.000 2.594 176 S HA 0.590 5.060 4.470 -0.001 0.000 0.296 176 S C -1.469 173.169 174.600 0.063 0.000 1.124 176 S CA -0.433 57.885 58.200 0.197 0.000 1.011 176 S CB 1.717 65.110 63.200 0.321 0.000 1.016 176 S HN 0.708 nan 8.310 nan 0.000 0.485 177 S N 3.063 118.826 115.700 0.106 0.000 2.473 177 S HA 0.763 5.233 4.470 -0.001 0.000 0.307 177 S C -0.979 173.781 174.600 0.267 0.000 1.094 177 S CA -0.321 57.995 58.200 0.193 0.000 1.070 177 S CB 1.273 64.638 63.200 0.274 0.000 1.019 177 S HN 0.792 nan 8.310 nan 0.000 0.480 178 T N 4.580 119.218 114.554 0.139 0.000 2.848 178 T HA 0.506 4.856 4.350 -0.001 0.000 0.285 178 T C -1.313 173.249 174.700 -0.231 0.000 0.995 178 T CA -0.427 61.660 62.100 -0.023 0.000 0.970 178 T CB 1.258 70.102 68.868 -0.041 0.000 0.976 178 T HN 0.492 nan 8.240 nan 0.000 0.441 179 L N 3.575 124.492 121.223 -0.510 0.000 2.305 179 L HA 0.672 5.011 4.340 -0.001 0.000 0.284 179 L C -0.483 176.153 176.870 -0.389 0.000 1.013 179 L CA 0.069 54.523 54.840 -0.644 0.000 0.819 179 L CB 1.468 42.782 42.059 -1.241 0.000 1.227 179 L HN 0.625 nan 8.230 nan 0.000 0.417 180 T N 6.280 120.678 114.554 -0.259 0.000 2.779 180 T HA 0.725 5.074 4.350 -0.001 0.000 0.280 180 T C -0.339 174.277 174.700 -0.141 0.000 0.987 180 T CA -0.335 61.655 62.100 -0.184 0.000 0.966 180 T CB 0.984 69.775 68.868 -0.128 0.000 0.933 180 T HN 0.452 nan 8.240 nan 0.000 0.442 181 L N 1.714 122.865 121.223 -0.120 0.000 2.303 181 L HA 0.673 5.013 4.340 -0.001 0.000 0.256 181 L C 0.609 177.461 176.870 -0.030 0.000 1.034 181 L CA -1.350 53.459 54.840 -0.052 0.000 0.832 181 L CB 2.012 44.073 42.059 0.003 0.000 1.403 181 L HN 0.651 nan 8.230 nan 0.000 0.419 182 T N -3.031 111.532 114.554 0.015 0.000 2.897 182 T HA 0.149 4.498 4.350 -0.001 0.000 0.294 182 T C 0.819 175.560 174.700 0.068 0.000 1.004 182 T CA -0.673 61.443 62.100 0.025 0.000 1.106 182 T CB 1.358 70.246 68.868 0.033 0.000 0.949 182 T HN 0.586 nan 8.240 nan 0.000 0.520 183 K N 1.146 121.579 120.400 0.055 0.000 2.218 183 K HA -0.234 4.085 4.320 -0.001 0.000 0.205 183 K C 1.493 178.182 176.600 0.148 0.000 1.046 183 K CA 1.986 58.337 56.287 0.108 0.000 0.933 183 K CB -0.475 32.066 32.500 0.068 0.000 0.728 183 K HN 0.890 nan 8.250 nan 0.000 0.454 184 D N 0.736 121.197 120.400 0.101 0.000 2.087 184 D HA -0.182 4.458 4.640 -0.001 0.000 0.192 184 D C 1.803 178.177 176.300 0.124 0.000 0.993 184 D CA 1.413 55.467 54.000 0.090 0.000 0.828 184 D CB 0.035 40.872 40.800 0.062 0.000 0.968 184 D HN 0.105 nan 8.370 nan 0.000 0.448 185 E N -1.133 119.157 120.200 0.150 0.000 2.274 185 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 185 E C 1.799 178.597 176.600 0.331 0.000 0.996 185 E CA 0.285 56.813 56.400 0.214 0.000 0.840 185 E CB -0.302 29.497 29.700 0.165 0.000 0.772 185 E HN 0.488 nan 8.360 nan 0.000 0.491 186 Y N 1.759 122.153 120.300 0.157 0.000 2.293 186 Y HA -0.095 4.454 4.550 -0.002 0.000 0.291 186 Y C 1.617 177.658 175.900 0.235 0.000 1.137 186 Y CA 1.440 59.657 58.100 0.194 0.000 1.202 186 Y CB 0.241 38.733 38.460 0.053 0.000 0.990 186 Y HN 0.035 nan 8.280 nan 0.000 0.537 187 E N -0.585 119.667 120.200 0.088 0.000 2.385 187 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 187 E C 1.696 178.264 176.600 -0.053 0.000 1.013 187 E CA 0.062 56.443 56.400 -0.032 0.000 0.866 187 E CB 0.026 29.744 29.700 0.029 0.000 0.832 187 E HN 0.425 nan 8.360 nan 0.000 0.500 188 R N 0.596 121.082 120.500 -0.024 0.000 2.313 188 R HA 0.086 4.426 4.340 -0.001 0.000 0.199 188 R C 0.283 176.207 176.300 -0.627 0.000 0.958 188 R CA 0.467 56.427 56.100 -0.234 0.000 1.047 188 R CB 0.198 30.377 30.300 -0.201 0.000 0.955 188 R HN 0.206 nan 8.270 nan 0.000 0.481 189 H N -1.967 117.059 119.070 -0.072 0.000 2.985 189 H HA 0.117 4.672 4.556 -0.002 0.000 0.360 189 H C -0.131 175.081 175.328 -0.194 0.000 1.221 189 H CA -0.660 55.295 56.048 -0.155 0.000 1.121 189 H CB 1.990 31.623 29.762 -0.215 0.000 1.854 189 H HN -0.132 nan 8.280 nan 0.000 0.551 190 N N -0.026 118.583 118.700 -0.152 0.000 2.445 190 N HA -0.059 4.681 4.740 -0.001 0.000 0.204 190 N C -0.494 174.892 175.510 -0.206 0.000 1.098 190 N CA 0.247 53.218 53.050 -0.131 0.000 0.859 190 N CB 0.789 39.219 38.487 -0.095 0.000 1.249 190 N HN 0.449 nan 8.380 nan 0.000 0.462 191 S N -0.647 114.811 115.700 -0.404 0.000 2.482 191 S HA 0.525 4.994 4.470 -0.001 0.000 0.303 191 S C -1.377 172.782 174.600 -0.735 0.000 1.091 191 S CA -0.668 57.285 58.200 -0.412 0.000 1.057 191 S CB 1.006 64.064 63.200 -0.237 0.000 1.031 191 S HN 0.145 nan 8.310 nan 0.000 0.485 192 Y N 0.658 120.696 120.300 -0.437 0.000 2.350 192 Y HA 0.605 5.153 4.550 -0.003 0.000 0.338 192 Y C 0.352 176.143 175.900 -0.182 0.000 0.961 192 Y CA -0.632 57.301 58.100 -0.277 0.000 1.100 192 Y CB 2.623 40.873 38.460 -0.350 0.000 1.179 192 Y HN 0.713 nan 8.280 nan 0.000 0.454 193 T N 2.422 117.017 114.554 0.068 0.000 2.861 193 T HA 0.278 4.628 4.350 -0.001 0.000 0.287 193 T C -1.342 173.254 174.700 -0.173 0.000 1.003 193 T CA -0.550 61.530 62.100 -0.034 0.000 0.977 193 T CB 1.145 69.971 68.868 -0.071 0.000 0.996 193 T HN 0.760 nan 8.240 nan 0.000 0.448 194 c N 4.206 122.603 118.600 -0.338 0.000 2.251 194 c HA 0.556 5.126 4.570 -0.001 0.000 0.323 194 c C 0.213 174.065 174.090 -0.396 0.000 1.241 194 c CA -0.514 55.405 56.329 -0.683 0.000 1.601 194 c CB -1.139 40.975 42.510 -0.660 0.000 2.251 194 c HN 0.975 nan 8.230 nan 0.000 0.488 195 E N 4.198 124.177 120.200 -0.368 0.000 2.113 195 E HA 0.626 4.976 4.350 -0.001 0.000 0.273 195 E C -0.630 175.844 176.600 -0.210 0.000 0.924 195 E CA -0.221 56.046 56.400 -0.222 0.000 0.764 195 E CB 1.341 30.950 29.700 -0.151 0.000 1.104 195 E HN 0.876 nan 8.360 nan 0.000 0.406 196 A N 3.720 126.436 122.820 -0.174 0.000 2.303 196 A HA 0.474 4.794 4.320 -0.001 0.000 0.320 196 A C -0.502 177.026 177.584 -0.093 0.000 1.192 196 A CA -0.582 51.360 52.037 -0.159 0.000 0.821 196 A CB 1.538 20.416 19.000 -0.203 0.000 1.188 196 A HN 0.542 nan 8.150 nan 0.000 0.492 197 T N 2.786 117.303 114.554 -0.062 0.000 2.821 197 T HA 0.465 4.815 4.350 -0.001 0.000 0.307 197 T C -0.620 174.106 174.700 0.042 0.000 1.034 197 T CA 0.107 62.199 62.100 -0.014 0.000 0.953 197 T CB -0.026 68.833 68.868 -0.016 0.000 0.968 197 T HN 0.771 nan 8.240 nan 0.000 0.462 198 H N 1.300 120.330 119.070 -0.066 0.000 2.737 198 H HA 0.490 5.046 4.556 -0.001 0.000 0.358 198 H C 1.059 176.384 175.328 -0.006 0.000 1.187 198 H CA -0.944 55.078 56.048 -0.044 0.000 1.221 198 H CB 1.382 31.107 29.762 -0.061 0.000 1.799 198 H HN 0.304 nan 8.280 nan 0.000 0.568 199 K N -0.369 119.612 120.400 -0.699 0.000 2.155 199 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 199 K C 1.226 177.699 176.600 -0.211 0.000 1.052 199 K CA 1.447 57.498 56.287 -0.395 0.000 0.948 199 K CB -0.019 32.242 32.500 -0.398 0.000 0.728 199 K HN 0.746 nan 8.250 nan 0.000 0.448 200 T N -1.064 113.393 114.554 -0.162 0.000 3.320 200 T HA -0.021 4.328 4.350 -0.001 0.000 0.262 200 T C 0.475 175.207 174.700 0.053 0.000 1.187 200 T CA 0.156 62.293 62.100 0.061 0.000 1.038 200 T CB -0.165 68.855 68.868 0.253 0.000 0.939 200 T HN 0.019 nan 8.240 nan 0.000 0.550 201 S N -0.875 114.833 115.700 0.014 0.000 2.597 201 S HA 0.420 4.890 4.470 -0.001 0.000 0.274 201 S C 0.805 175.403 174.600 -0.003 0.000 1.132 201 S CA -0.084 58.125 58.200 0.015 0.000 0.835 201 S CB 1.009 64.227 63.200 0.031 0.000 1.092 201 S HN 0.335 nan 8.310 nan 0.000 0.457 202 T N 0.368 114.921 114.554 -0.002 0.000 3.009 202 T HA 0.208 4.558 4.350 -0.001 0.000 0.258 202 T C 0.995 175.690 174.700 -0.008 0.000 1.063 202 T CA 0.791 62.886 62.100 -0.007 0.000 1.139 202 T CB -0.496 68.368 68.868 -0.005 0.000 0.890 202 T HN 0.892 nan 8.240 nan 0.000 0.471 203 S N 2.166 117.863 115.700 -0.005 0.000 2.578 203 S HA 0.604 5.074 4.470 -0.001 0.000 0.283 203 S C -3.073 171.519 174.600 -0.012 0.000 1.195 203 S CA -1.612 56.582 58.200 -0.009 0.000 1.050 203 S CB 0.983 64.178 63.200 -0.009 0.000 1.012 203 S HN 0.017 nan 8.310 nan 0.000 0.511 204 P HA 0.314 nan 4.420 nan 0.000 0.275 204 P C -0.760 176.516 177.300 -0.039 0.000 1.227 204 P CA -0.340 62.740 63.100 -0.033 0.000 0.781 204 P CB 0.314 31.988 31.700 -0.043 0.000 0.906 205 I N 3.195 123.736 120.570 -0.048 0.000 2.352 205 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 205 I C 0.463 176.531 176.117 -0.081 0.000 1.036 205 I CA -0.391 60.876 61.300 -0.054 0.000 1.336 205 I CB 0.631 38.597 38.000 -0.057 0.000 1.407 205 I HN 0.129 nan 8.210 nan 0.000 0.497 206 V N 4.124 123.995 119.914 -0.071 0.000 2.823 206 V HA 0.741 4.860 4.120 -0.001 0.000 0.312 206 V C -0.838 175.211 176.094 -0.074 0.000 1.072 206 V CA -0.674 61.573 62.300 -0.089 0.000 0.937 206 V CB 2.205 33.981 31.823 -0.077 0.000 1.013 206 V HN 0.620 nan 8.190 nan 0.000 0.430 207 K N 2.101 122.448 120.400 -0.088 0.000 2.464 207 K HA 0.902 5.222 4.320 -0.001 0.000 0.253 207 K C -0.828 175.758 176.600 -0.024 0.000 0.933 207 K CA 0.211 56.466 56.287 -0.054 0.000 0.801 207 K CB 2.359 34.817 32.500 -0.070 0.000 1.271 207 K HN 1.431 nan 8.250 nan 0.000 0.430 208 S N 0.675 116.400 115.700 0.041 0.000 2.595 208 S HA 0.819 5.289 4.470 -0.001 0.000 0.270 208 S C -1.376 173.338 174.600 0.190 0.000 1.145 208 S CA -1.080 57.167 58.200 0.079 0.000 0.825 208 S CB 0.731 63.919 63.200 -0.020 0.000 1.107 208 S HN 0.539 nan 8.310 nan 0.000 0.461 209 F N -0.616 119.387 119.950 0.089 0.000 2.685 209 F HA 0.886 5.412 4.527 -0.003 0.000 0.315 209 F C -1.551 174.332 175.800 0.138 0.000 1.126 209 F CA -1.083 56.969 58.000 0.088 0.000 0.950 209 F CB 0.975 40.022 39.000 0.078 0.000 1.360 209 F HN 0.594 nan 8.300 nan 0.000 0.469 210 N N 0.352 119.192 118.700 0.233 0.000 2.296 210 N HA 0.460 5.199 4.740 -0.001 0.000 0.294 210 N C -0.057 175.612 175.510 0.266 0.000 1.033 210 N CA -0.986 52.134 53.050 0.117 0.000 0.839 210 N CB 2.407 40.928 38.487 0.056 0.000 1.395 210 N HN 0.575 nan 8.380 nan 0.000 0.479 211 R N 0.919 121.552 120.500 0.222 0.000 2.159 211 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 211 R C 1.215 177.591 176.300 0.127 0.000 1.131 211 R CA 1.256 57.481 56.100 0.208 0.000 0.982 211 R CB -0.219 30.111 30.300 0.051 0.000 0.868 211 R HN 0.623 nan 8.270 nan 0.000 0.453 212 N N 0.984 119.734 118.700 0.082 0.000 1.997 212 N HA -0.191 4.549 4.740 -0.001 0.000 0.198 212 N C -0.070 175.479 175.510 0.066 0.000 1.063 212 N CA 1.118 54.199 53.050 0.053 0.000 0.860 212 N CB -0.013 38.492 38.487 0.031 0.000 1.063 212 N HN 0.224 nan 8.380 nan 0.000 0.424 213 E N 1.002 121.250 120.200 0.080 0.000 2.443 213 E HA 0.052 4.401 4.350 -0.001 0.000 0.310 213 E C -0.485 176.165 176.600 0.084 0.000 1.202 213 E CA -0.364 56.081 56.400 0.074 0.000 1.301 213 E CB -0.539 29.207 29.700 0.075 0.000 1.104 213 E HN 0.358 nan 8.360 nan 0.000 0.487 214 C N 0.000 119.342 119.300 0.071 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.056 59.018 0.063 0.000 1.963 214 C CB 0.000 27.791 27.740 0.084 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568