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 2ajz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVITQDELS NPVTSGESVS IScRSSKDGR TYLNWFLQRP GQSPQLLIYL DATA SEQUENCE MSTRASGVSD RFSGSGSGTD FTLEISRVKA EDVGVYYcQQ FVEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 2 I N 0.600 121.171 120.570 0.001 0.000 2.577 2 I HA 0.425 4.595 4.170 0.000 0.000 0.300 2 I C -0.184 175.949 176.117 0.026 0.000 0.990 2 I CA -0.894 60.416 61.300 0.017 0.000 1.283 2 I CB 1.619 39.630 38.000 0.018 0.000 1.411 2 I HN -0.010 nan 8.210 nan 0.000 0.515 3 V N 6.379 126.316 119.914 0.038 0.000 2.444 3 V HA 0.419 4.539 4.120 0.000 0.000 0.294 3 V C -0.071 176.059 176.094 0.060 0.000 1.022 3 V CA -0.471 61.857 62.300 0.047 0.000 0.850 3 V CB 1.686 33.536 31.823 0.045 0.000 0.992 3 V HN 0.433 nan 8.190 nan 0.000 0.426 4 I N 3.977 124.586 120.570 0.065 0.000 2.336 4 I HA 0.435 4.605 4.170 0.000 0.000 0.292 4 I C 0.086 176.256 176.117 0.087 0.000 0.991 4 I CA -0.032 61.312 61.300 0.075 0.000 1.227 4 I CB 1.849 39.883 38.000 0.057 0.000 1.366 4 I HN 0.534 nan 8.210 nan 0.000 0.466 5 T N 5.997 120.609 114.554 0.096 0.000 2.779 5 T HA 0.378 4.728 4.350 0.000 0.000 0.280 5 T C -0.459 174.312 174.700 0.117 0.000 0.987 5 T CA -0.704 61.455 62.100 0.098 0.000 0.966 5 T CB 1.346 70.266 68.868 0.086 0.000 0.933 5 T HN 0.471 nan 8.240 nan 0.000 0.442 6 Q N 2.280 122.151 119.800 0.118 0.000 2.331 6 Q HA 0.313 4.653 4.340 0.000 0.000 0.267 6 Q C -0.995 175.075 176.000 0.117 0.000 1.006 6 Q CA -0.900 54.989 55.803 0.143 0.000 0.818 6 Q CB 1.844 30.673 28.738 0.152 0.000 1.276 6 Q HN 0.564 nan 8.270 nan 0.000 0.450 7 D N 2.751 123.223 120.400 0.119 0.000 2.256 7 D HA 0.047 4.687 4.640 0.000 0.000 0.250 7 D C 0.032 176.381 176.300 0.080 0.000 1.093 7 D CA -0.095 53.957 54.000 0.087 0.000 0.882 7 D CB 1.206 42.053 40.800 0.077 0.000 1.185 7 D HN 0.525 nan 8.370 nan 0.000 0.437 8 E N 1.417 121.654 120.200 0.061 0.000 2.373 8 E HA 0.197 4.547 4.350 0.000 0.000 0.263 8 E C -0.573 176.054 176.600 0.045 0.000 1.073 8 E CA -0.704 55.728 56.400 0.053 0.000 0.894 8 E CB 0.718 30.443 29.700 0.042 0.000 1.008 8 E HN 0.089 nan 8.360 nan 0.000 0.420 9 L N 2.602 123.851 121.223 0.043 0.000 2.417 9 L HA 0.016 4.356 4.340 0.000 0.000 0.268 9 L C 1.415 178.303 176.870 0.029 0.000 1.158 9 L CA 0.534 55.393 54.840 0.031 0.000 0.819 9 L CB 1.247 43.325 42.059 0.032 0.000 1.112 9 L HN 0.866 nan 8.230 nan 0.000 0.458 10 S N 0.703 116.417 115.700 0.023 0.000 2.527 10 S HA 0.130 4.600 4.470 0.000 0.000 0.222 10 S C 0.335 174.949 174.600 0.023 0.000 0.985 10 S CA 0.058 58.270 58.200 0.020 0.000 0.921 10 S CB -0.558 62.651 63.200 0.015 0.000 0.772 10 S HN 0.818 nan 8.310 nan 0.000 0.529 11 N N -0.076 118.642 118.700 0.031 0.000 3.348 11 N HA 0.235 4.975 4.740 0.000 0.000 0.233 11 N C -3.744 171.802 175.510 0.059 0.000 1.440 11 N CA -1.294 51.782 53.050 0.042 0.000 0.887 11 N CB 0.345 38.854 38.487 0.037 0.000 1.410 11 N HN -0.052 nan 8.380 nan 0.000 0.502 12 P HA 0.136 nan 4.420 nan 0.000 0.276 12 P C 0.315 177.662 177.300 0.078 0.000 1.235 12 P CA -0.277 62.893 63.100 0.116 0.000 0.772 12 P CB 0.984 32.808 31.700 0.207 0.000 0.871 13 V N 1.073 121.018 119.914 0.053 0.000 2.953 13 V HA 0.422 4.542 4.120 0.000 0.000 0.304 13 V C 0.218 176.315 176.094 0.006 0.000 1.073 13 V CA -0.271 62.040 62.300 0.019 0.000 1.064 13 V CB 0.499 32.320 31.823 -0.003 0.000 1.047 13 V HN 0.499 nan 8.190 nan 0.000 0.478 14 T N 2.961 117.510 114.554 -0.009 0.000 2.771 14 T HA 0.281 4.631 4.350 0.000 0.000 0.291 14 T C 0.308 174.988 174.700 -0.033 0.000 0.954 14 T CA 0.191 62.279 62.100 -0.021 0.000 1.045 14 T CB 1.032 69.889 68.868 -0.018 0.000 0.917 14 T HN 1.012 nan 8.240 nan 0.000 0.484 15 S N 2.074 117.750 115.700 -0.040 0.000 2.558 15 S HA 0.369 4.839 4.470 0.000 0.000 0.288 15 S C 1.578 176.152 174.600 -0.044 0.000 1.318 15 S CA 1.041 59.215 58.200 -0.043 0.000 1.056 15 S CB -0.239 62.933 63.200 -0.046 0.000 0.853 15 S HN 1.193 nan 8.310 nan 0.000 0.505 16 G N 3.017 111.787 108.800 -0.050 0.000 2.176 16 G HA2 -0.162 3.799 3.960 0.000 0.000 0.253 16 G HA3 -0.162 3.799 3.960 0.000 0.000 0.253 16 G C -0.055 174.810 174.900 -0.059 0.000 0.979 16 G CA 0.255 45.324 45.100 -0.052 0.000 0.641 16 G HN 0.633 nan 8.290 nan 0.000 0.530 17 E N 0.215 120.378 120.200 -0.062 0.000 2.254 17 E HA 0.661 5.011 4.350 0.000 0.000 0.258 17 E C -0.208 176.338 176.600 -0.090 0.000 1.033 17 E CA -0.520 55.841 56.400 -0.065 0.000 0.893 17 E CB 1.282 30.952 29.700 -0.051 0.000 1.204 17 E HN 0.088 nan 8.360 nan 0.000 0.425 18 S N 0.402 116.048 115.700 -0.091 0.000 2.475 18 S HA 0.387 4.858 4.470 0.000 0.000 0.281 18 S C -0.255 174.274 174.600 -0.118 0.000 1.198 18 S CA -0.616 57.514 58.200 -0.118 0.000 1.063 18 S CB 0.699 63.835 63.200 -0.106 0.000 0.972 18 S HN 0.183 nan 8.310 nan 0.000 0.486 19 V N 3.071 122.891 119.914 -0.156 0.000 2.581 19 V HA 0.555 4.675 4.120 0.000 0.000 0.303 19 V C -0.010 175.973 176.094 -0.184 0.000 1.041 19 V CA -0.651 61.556 62.300 -0.154 0.000 0.907 19 V CB 2.055 33.778 31.823 -0.167 0.000 0.994 19 V HN 0.796 nan 8.190 nan 0.000 0.442 20 S N 4.456 120.066 115.700 -0.150 0.000 2.519 20 S HA 0.709 5.179 4.470 0.000 0.000 0.309 20 S C -0.587 173.926 174.600 -0.144 0.000 1.100 20 S CA -0.372 57.736 58.200 -0.154 0.000 1.059 20 S CB 1.053 64.195 63.200 -0.097 0.000 1.008 20 S HN 0.527 nan 8.310 nan 0.000 0.478 21 I N 2.457 122.903 120.570 -0.207 0.000 2.433 21 I HA 0.386 4.556 4.170 0.000 0.000 0.292 21 I C -0.122 175.999 176.117 0.007 0.000 1.001 21 I CA -0.368 60.852 61.300 -0.134 0.000 1.119 21 I CB 2.026 39.866 38.000 -0.267 0.000 1.289 21 I HN 0.449 nan 8.210 nan 0.000 0.438 22 S N 4.421 120.222 115.700 0.168 0.000 2.549 22 S HA 0.568 5.038 4.470 0.000 0.000 0.297 22 S C -0.896 173.953 174.600 0.415 0.000 1.115 22 S CA -0.612 57.755 58.200 0.280 0.000 1.059 22 S CB 1.923 65.219 63.200 0.159 0.000 1.046 22 S HN 0.751 nan 8.310 nan 0.000 0.506 23 c N 3.546 122.420 118.600 0.455 0.000 2.642 23 c HA 0.772 5.342 4.570 0.000 0.000 0.344 23 c C -0.704 173.584 174.090 0.330 0.000 1.110 23 c CA -0.585 55.947 56.329 0.338 0.000 1.298 23 c CB 0.700 43.321 42.510 0.184 0.000 1.827 23 c HN 1.091 nan 8.230 nan 0.000 0.467 24 R N 3.445 124.082 120.500 0.228 0.000 2.740 24 R HA 0.758 5.098 4.340 0.000 0.000 0.282 24 R C -1.015 175.400 176.300 0.191 0.000 0.969 24 R CA -0.041 56.186 56.100 0.212 0.000 0.918 24 R CB 1.969 32.344 30.300 0.124 0.000 1.175 24 R HN 0.791 nan 8.270 nan 0.000 0.464 25 S N 0.813 116.645 115.700 0.220 0.000 2.473 25 S HA 0.158 4.628 4.470 0.000 0.000 0.307 25 S C 0.533 175.203 174.600 0.117 0.000 1.094 25 S CA -0.540 57.762 58.200 0.171 0.000 1.070 25 S CB 1.398 64.738 63.200 0.233 0.000 1.019 25 S HN 0.719 nan 8.310 nan 0.000 0.480 26 S N 3.590 119.340 115.700 0.083 0.000 2.660 26 S HA 0.019 4.489 4.470 0.000 0.000 0.228 26 S C 0.904 175.538 174.600 0.057 0.000 0.966 26 S CA 0.723 58.959 58.200 0.061 0.000 0.940 26 S CB -0.540 62.688 63.200 0.047 0.000 0.773 26 S HN 0.862 nan 8.310 nan 0.000 0.535 27 K N 0.049 120.496 120.400 0.077 0.000 2.590 27 K HA 0.153 4.473 4.320 0.000 0.000 0.218 27 K C 0.305 176.945 176.600 0.066 0.000 1.536 27 K CA 0.460 56.781 56.287 0.057 0.000 1.013 27 K CB -0.067 32.455 32.500 0.037 0.000 1.265 27 K HN 0.277 nan 8.250 nan 0.000 0.603 28 D N 0.806 121.264 120.400 0.096 0.000 2.328 28 D HA 0.171 4.811 4.640 0.000 0.000 0.221 28 D C 1.203 177.549 176.300 0.077 0.000 1.072 28 D CA 0.538 54.592 54.000 0.090 0.000 0.850 28 D CB 0.595 41.469 40.800 0.123 0.000 0.922 28 D HN 0.405 nan 8.370 nan 0.000 0.516 29 G N 0.262 109.108 108.800 0.078 0.000 2.205 29 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 29 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 29 G C 0.311 175.237 174.900 0.043 0.000 0.980 29 G CA 0.003 45.135 45.100 0.055 0.000 0.632 29 G HN 0.466 nan 8.290 nan 0.000 0.533 30 R N 0.641 121.171 120.500 0.051 0.000 2.349 30 R HA 0.530 4.870 4.340 0.000 0.000 0.299 30 R C -0.404 175.879 176.300 -0.029 0.000 1.027 30 R CA -0.074 55.987 56.100 -0.066 0.000 0.958 30 R CB 0.939 31.100 30.300 -0.231 0.000 1.047 30 R HN 0.130 nan 8.270 nan 0.000 0.468 31 T N 3.607 118.115 114.554 -0.075 0.000 2.733 31 T HA 0.210 4.560 4.350 0.000 0.000 0.294 31 T C -0.772 173.867 174.700 -0.101 0.000 0.956 31 T CA -0.321 61.809 62.100 0.050 0.000 0.987 31 T CB 0.173 69.139 68.868 0.164 0.000 0.920 31 T HN 0.298 nan 8.240 nan 0.000 0.470 32 Y N 3.871 124.180 120.300 0.015 0.000 2.595 32 Y HA 0.544 5.094 4.550 0.000 0.000 0.347 32 Y C -0.020 175.826 175.900 -0.091 0.000 1.025 32 Y CA -0.995 57.109 58.100 0.006 0.000 1.295 32 Y CB 0.261 38.780 38.460 0.099 0.000 1.147 32 Y HN 0.453 nan 8.280 nan 0.000 0.515 33 L N 3.804 124.957 121.223 -0.116 0.000 2.464 33 L HA 0.605 4.946 4.340 0.000 0.000 0.266 33 L C -1.635 175.096 176.870 -0.232 0.000 0.965 33 L CA -0.475 54.185 54.840 -0.299 0.000 0.833 33 L CB 1.438 43.063 42.059 -0.724 0.000 1.296 33 L HN 0.365 nan 8.230 nan 0.000 0.405 34 N N 3.144 121.699 118.700 -0.242 0.000 2.384 34 N HA 0.592 5.333 4.740 0.000 0.000 0.301 34 N C -1.878 173.468 175.510 -0.274 0.000 1.133 34 N CA -0.182 52.746 53.050 -0.203 0.000 0.853 34 N CB 1.446 39.824 38.487 -0.181 0.000 1.241 34 N HN 0.517 nan 8.380 nan 0.000 0.502 35 W N 0.647 121.864 121.300 -0.139 0.000 2.739 35 W HA 0.564 5.224 4.660 0.000 0.000 0.331 35 W C -0.922 175.528 176.519 -0.115 0.000 1.049 35 W CA -0.469 56.901 57.345 0.042 0.000 1.234 35 W CB 1.071 30.583 29.460 0.086 0.000 1.404 35 W HN 0.292 nan 8.180 nan 0.000 0.477 36 F N 3.101 123.324 119.950 0.454 0.000 2.593 36 F HA 0.637 5.164 4.527 0.000 0.000 0.320 36 F C -0.610 175.335 175.800 0.242 0.000 1.060 36 F CA -1.294 56.878 58.000 0.288 0.000 0.940 36 F CB 1.531 40.669 39.000 0.229 0.000 1.268 36 F HN -0.029 nan 8.300 nan 0.000 0.475 37 L N 2.347 123.707 121.223 0.228 0.000 2.356 37 L HA 0.541 4.881 4.340 0.000 0.000 0.277 37 L C -1.137 175.732 176.870 -0.001 0.000 0.996 37 L CA -0.339 54.419 54.840 -0.136 0.000 0.822 37 L CB 1.753 43.636 42.059 -0.292 0.000 1.256 37 L HN 0.698 nan 8.230 nan 0.000 0.413 38 Q N 4.826 124.629 119.800 0.004 0.000 2.309 38 Q HA 0.509 4.849 4.340 0.000 0.000 0.270 38 Q C -1.128 174.875 176.000 0.005 0.000 1.023 38 Q CA -0.672 55.161 55.803 0.050 0.000 0.758 38 Q CB 1.363 30.188 28.738 0.145 0.000 1.247 38 Q HN 0.704 nan 8.270 nan 0.000 0.455 39 R N 3.673 124.168 120.500 -0.009 0.000 2.457 39 R HA 0.400 4.740 4.340 0.000 0.000 0.284 39 R C -2.383 173.925 176.300 0.013 0.000 1.024 39 R CA -1.963 54.136 56.100 -0.003 0.000 1.025 39 R CB 0.718 31.014 30.300 -0.007 0.000 1.063 39 R HN 0.482 nan 8.270 nan 0.000 0.493 40 P HA -0.104 nan 4.420 nan 0.000 0.255 40 P C 0.501 177.811 177.300 0.016 0.000 1.161 40 P CA 1.324 64.443 63.100 0.030 0.000 0.768 40 P CB 0.217 31.941 31.700 0.041 0.000 0.746 41 G N 1.529 110.336 108.800 0.012 0.000 2.176 41 G HA2 -0.191 3.770 3.960 0.000 0.000 0.253 41 G HA3 -0.191 3.770 3.960 0.000 0.000 0.253 41 G C 0.036 174.931 174.900 -0.009 0.000 0.979 41 G CA -0.309 44.791 45.100 0.001 0.000 0.641 41 G HN 0.512 nan 8.290 nan 0.000 0.530 42 Q N 0.433 120.227 119.800 -0.011 0.000 2.297 42 Q HA 0.707 5.048 4.340 0.000 0.000 0.269 42 Q C 0.706 176.685 176.000 -0.034 0.000 1.051 42 Q CA 0.024 55.816 55.803 -0.019 0.000 0.869 42 Q CB 1.540 30.271 28.738 -0.013 0.000 1.346 42 Q HN 0.708 nan 8.270 nan 0.000 0.457 43 S N 0.262 115.938 115.700 -0.040 0.000 2.617 43 S HA 0.528 4.998 4.470 0.000 0.000 0.259 43 S C -2.242 172.322 174.600 -0.061 0.000 1.301 43 S CA -0.815 57.345 58.200 -0.066 0.000 0.984 43 S CB -0.060 63.106 63.200 -0.057 0.000 0.954 43 S HN 0.271 nan 8.310 nan 0.000 0.572 44 P HA 0.316 nan 4.420 nan 0.000 0.276 44 P C -1.172 176.193 177.300 0.108 0.000 1.252 44 P CA -0.510 62.561 63.100 -0.048 0.000 0.802 44 P CB 0.390 31.918 31.700 -0.286 0.000 1.035 45 Q N 1.694 121.628 119.800 0.223 0.000 2.310 45 Q HA 0.384 4.724 4.340 0.000 0.000 0.270 45 Q C -1.399 174.724 176.000 0.205 0.000 1.025 45 Q CA -1.000 54.913 55.803 0.184 0.000 0.772 45 Q CB 1.258 30.024 28.738 0.046 0.000 1.253 45 Q HN 0.274 nan 8.270 nan 0.000 0.450 46 L N 4.783 126.043 121.223 0.061 0.000 2.455 46 L HA 0.093 4.433 4.340 0.000 0.000 0.272 46 L C -0.381 176.369 176.870 -0.201 0.000 1.174 46 L CA 0.831 55.466 54.840 -0.342 0.000 0.869 46 L CB 0.448 42.306 42.059 -0.336 0.000 1.130 46 L HN 0.945 nan 8.230 nan 0.000 0.474 47 L N 4.866 125.971 121.223 -0.195 0.000 2.541 47 L HA 0.327 4.667 4.340 0.000 0.000 0.187 47 L C -0.155 176.705 176.870 -0.017 0.000 1.098 47 L CA -0.062 54.708 54.840 -0.117 0.000 0.846 47 L CB 0.210 42.209 42.059 -0.100 0.000 1.151 47 L HN 0.431 nan 8.230 nan 0.000 0.492 48 I N -0.322 120.279 120.570 0.051 0.000 2.647 48 I HA 0.316 4.486 4.170 0.000 0.000 0.295 48 I C -1.102 175.076 176.117 0.102 0.000 1.078 48 I CA -0.664 60.700 61.300 0.107 0.000 1.048 48 I CB 1.727 39.837 38.000 0.184 0.000 1.239 48 I HN 0.028 nan 8.210 nan 0.000 0.421 49 Y N 3.122 123.362 120.300 -0.099 0.000 2.605 49 Y HA 0.718 5.268 4.550 0.000 0.000 0.343 49 Y C 0.347 176.165 175.900 -0.136 0.000 1.036 49 Y CA -1.781 56.219 58.100 -0.166 0.000 1.065 49 Y CB 1.211 39.533 38.460 -0.230 0.000 1.288 49 Y HN 0.439 nan 8.280 nan 0.000 0.481 50 L N 2.762 123.849 121.223 -0.226 0.000 3.843 50 L HA -0.417 3.923 4.340 0.000 0.000 0.411 50 L C 1.349 178.075 176.870 -0.239 0.000 1.205 50 L CA 1.192 55.824 54.840 -0.347 0.000 0.945 50 L CB -0.944 40.828 42.059 -0.478 0.000 1.929 50 L HN 1.108 nan 8.230 nan 0.000 0.934 51 M N -1.250 118.272 119.600 -0.129 0.000 2.836 51 M HA -0.411 4.069 4.480 0.000 0.000 0.158 51 M C 0.758 177.099 176.300 0.068 0.000 0.682 51 M CA 2.562 57.874 55.300 0.019 0.000 0.605 51 M CB -0.978 31.674 32.600 0.087 0.000 2.208 51 M HN 0.616 nan 8.290 nan 0.000 0.264 52 S N -1.087 114.580 115.700 -0.055 0.000 2.952 52 S HA 0.392 4.862 4.470 0.000 0.000 0.251 52 S C -0.150 174.367 174.600 -0.139 0.000 1.021 52 S CA -0.021 58.149 58.200 -0.051 0.000 1.067 52 S CB 0.844 64.031 63.200 -0.022 0.000 1.002 52 S HN 0.445 nan 8.310 nan 0.000 0.574 53 T N 2.872 117.251 114.554 -0.291 0.000 2.758 53 T HA 0.421 4.771 4.350 0.000 0.000 0.285 53 T C -0.167 174.378 174.700 -0.258 0.000 0.981 53 T CA -0.535 61.330 62.100 -0.393 0.000 0.965 53 T CB 1.107 69.474 68.868 -0.836 0.000 0.927 53 T HN 0.244 nan 8.240 nan 0.000 0.448 54 R N 1.920 122.378 120.500 -0.069 0.000 2.442 54 R HA 0.480 4.820 4.340 0.000 0.000 0.291 54 R C 0.702 177.090 176.300 0.147 0.000 1.069 54 R CA -0.306 55.818 56.100 0.041 0.000 1.022 54 R CB 0.565 30.892 30.300 0.045 0.000 0.976 54 R HN 0.787 nan 8.270 nan 0.000 0.443 55 A N 2.407 125.322 122.820 0.158 0.000 2.366 55 A HA 0.048 4.368 4.320 0.000 0.000 0.250 55 A C 0.291 177.910 177.584 0.058 0.000 1.099 55 A CA -0.134 51.980 52.037 0.129 0.000 0.794 55 A CB 0.449 19.448 19.000 -0.002 0.000 1.056 55 A HN 0.692 nan 8.150 nan 0.000 0.499 56 S N -0.437 115.273 115.700 0.016 0.000 2.537 56 S HA 0.406 4.876 4.470 0.000 0.000 0.286 56 S C 1.234 175.832 174.600 -0.002 0.000 1.299 56 S CA 0.752 58.956 58.200 0.006 0.000 1.067 56 S CB -0.398 62.793 63.200 -0.015 0.000 0.864 56 S HN 2.524 nan 8.310 nan 0.000 0.494 57 G N 2.840 111.644 108.800 0.007 0.000 2.198 57 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 57 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 57 G C -0.042 174.861 174.900 0.005 0.000 1.025 57 G CA 0.227 45.330 45.100 0.005 0.000 0.769 57 G HN 1.062 nan 8.290 nan 0.000 0.507 58 V N 0.489 120.410 119.914 0.011 0.000 2.472 58 V HA 0.675 4.795 4.120 0.000 0.000 0.290 58 V C 1.243 177.383 176.094 0.076 0.000 1.037 58 V CA -0.058 62.246 62.300 0.007 0.000 0.908 58 V CB 1.667 33.472 31.823 -0.030 0.000 0.985 58 V HN 0.749 nan 8.190 nan 0.000 0.454 59 S N 2.613 118.396 115.700 0.137 0.000 2.561 59 S HA -0.074 4.397 4.470 0.000 0.000 0.294 59 S C 1.116 175.845 174.600 0.215 0.000 1.294 59 S CA 0.284 58.606 58.200 0.204 0.000 1.055 59 S CB 0.221 63.618 63.200 0.327 0.000 0.819 59 S HN 0.962 nan 8.310 nan 0.000 0.503 60 D N 3.858 124.326 120.400 0.114 0.000 2.336 60 D HA -0.025 4.615 4.640 0.000 0.000 0.229 60 D C 1.196 177.514 176.300 0.031 0.000 1.061 60 D CA 0.092 54.136 54.000 0.073 0.000 0.875 60 D CB -0.121 40.698 40.800 0.031 0.000 0.904 60 D HN 0.596 nan 8.370 nan 0.000 0.525 61 R N -0.542 119.966 120.500 0.014 0.000 2.276 61 R HA 0.112 4.452 4.340 0.000 0.000 0.203 61 R C -0.035 176.034 176.300 -0.385 0.000 1.017 61 R CA 0.261 56.247 56.100 -0.190 0.000 1.010 61 R CB 0.036 30.170 30.300 -0.277 0.000 0.900 61 R HN 0.123 nan 8.270 nan 0.000 0.469 62 F N 0.578 120.499 119.950 -0.047 0.000 2.420 62 F HA 0.239 4.766 4.527 0.000 0.000 0.342 62 F C 0.366 176.118 175.800 -0.080 0.000 1.113 62 F CA -0.577 57.380 58.000 -0.071 0.000 1.059 62 F CB 1.779 40.755 39.000 -0.039 0.000 1.128 62 F HN -0.176 nan 8.300 nan 0.000 0.475 63 S N 1.327 117.035 115.700 0.013 0.000 2.546 63 S HA 0.839 5.309 4.470 0.000 0.000 0.272 63 S C -0.755 173.807 174.600 -0.064 0.000 1.140 63 S CA -0.910 57.277 58.200 -0.021 0.000 0.920 63 S CB 1.500 64.672 63.200 -0.048 0.000 1.083 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 0.883 109.669 108.800 -0.023 0.000 2.416 64 G HA2 0.741 4.701 3.960 0.000 0.000 0.329 64 G HA3 0.741 4.701 3.960 0.000 0.000 0.329 64 G C -0.492 174.448 174.900 0.066 0.000 1.173 64 G CA -0.489 44.620 45.100 0.016 0.000 0.929 64 G HN 1.551 nan 8.290 nan 0.000 0.475 65 S N -0.406 115.367 115.700 0.123 0.000 2.656 65 S HA 0.970 5.440 4.470 0.000 0.000 0.273 65 S C -0.197 174.514 174.600 0.184 0.000 1.168 65 S CA -0.176 58.092 58.200 0.113 0.000 0.817 65 S CB 1.805 65.027 63.200 0.037 0.000 1.146 65 S HN 2.433 nan 8.310 nan 0.000 0.475 66 G N 0.231 109.082 108.800 0.085 0.000 2.347 66 G HA2 0.434 4.394 3.960 0.000 0.000 0.321 66 G HA3 0.434 4.394 3.960 0.000 0.000 0.321 66 G C -0.245 174.573 174.900 -0.137 0.000 1.412 66 G CA -0.009 45.055 45.100 -0.061 0.000 0.990 66 G HN 1.651 nan 8.290 nan 0.000 0.637 67 S N -0.734 114.774 115.700 -0.320 0.000 2.354 67 S HA 0.651 5.121 4.470 0.000 0.000 0.209 67 S C 1.891 176.351 174.600 -0.233 0.000 1.248 67 S CA 1.043 59.111 58.200 -0.219 0.000 1.211 67 S CB 0.300 63.385 63.200 -0.192 0.000 0.896 67 S HN 2.042 nan 8.310 nan 0.000 0.447 68 G N -0.277 108.427 108.800 -0.160 0.000 2.762 68 G HA2 0.224 4.184 3.960 0.000 0.000 0.209 68 G HA3 0.224 4.184 3.960 0.000 0.000 0.209 68 G C 1.100 176.027 174.900 0.044 0.000 1.134 68 G CA 0.767 45.882 45.100 0.026 0.000 0.781 68 G HN 0.873 nan 8.290 nan 0.000 0.528 69 T N -3.719 110.715 114.554 -0.201 0.000 3.016 69 T HA 0.267 4.617 4.350 0.000 0.000 0.271 69 T C -0.309 174.248 174.700 -0.238 0.000 0.968 69 T CA -0.213 61.849 62.100 -0.063 0.000 0.891 69 T CB 0.916 69.790 68.868 0.009 0.000 1.149 69 T HN -0.059 nan 8.240 nan 0.000 0.524 70 D N 0.836 120.835 120.400 -0.669 0.000 2.629 70 D HA 0.555 5.195 4.640 0.000 0.000 0.250 70 D C -1.450 174.390 176.300 -0.766 0.000 1.126 70 D CA -0.258 53.474 54.000 -0.447 0.000 0.852 70 D CB 1.838 42.517 40.800 -0.201 0.000 1.335 70 D HN 0.218 nan 8.370 nan 0.000 0.518 71 F N 0.097 120.149 119.950 0.170 0.000 2.588 71 F HA 0.472 4.999 4.527 0.000 0.000 0.314 71 F C 0.429 176.429 175.800 0.334 0.000 1.069 71 F CA -0.627 57.530 58.000 0.262 0.000 0.931 71 F CB 2.354 41.552 39.000 0.329 0.000 1.260 71 F HN -0.094 nan 8.300 nan 0.000 0.465 72 T N 2.895 117.699 114.554 0.416 0.000 2.928 72 T HA 0.472 4.822 4.350 0.000 0.000 0.296 72 T C -1.519 173.090 174.700 -0.151 0.000 1.000 72 T CA -0.431 61.748 62.100 0.132 0.000 0.989 72 T CB 1.639 70.528 68.868 0.034 0.000 1.005 72 T HN 0.460 nan 8.240 nan 0.000 0.442 73 L N 3.068 123.931 121.223 -0.600 0.000 2.282 73 L HA 0.584 4.924 4.340 0.000 0.000 0.288 73 L C -0.017 176.586 176.870 -0.444 0.000 1.033 73 L CA -0.163 54.191 54.840 -0.810 0.000 0.807 73 L CB 0.934 42.113 42.059 -1.467 0.000 1.209 73 L HN 0.653 nan 8.230 nan 0.000 0.423 74 E N 5.215 125.236 120.200 -0.298 0.000 2.171 74 E HA 0.438 4.788 4.350 0.000 0.000 0.271 74 E C -1.281 175.130 176.600 -0.315 0.000 0.916 74 E CA -0.608 55.639 56.400 -0.254 0.000 0.774 74 E CB 1.180 30.775 29.700 -0.176 0.000 1.128 74 E HN 0.630 nan 8.360 nan 0.000 0.403 75 I N 3.362 123.713 120.570 -0.365 0.000 2.328 75 I HA 0.199 4.369 4.170 0.000 0.000 0.287 75 I C -0.215 175.680 176.117 -0.371 0.000 1.012 75 I CA -0.558 60.425 61.300 -0.528 0.000 1.195 75 I CB 1.668 39.355 38.000 -0.521 0.000 1.350 75 I HN 0.330 nan 8.210 nan 0.000 0.464 76 S N 6.084 121.567 115.700 -0.361 0.000 2.537 76 S HA 0.361 4.831 4.470 0.000 0.000 0.275 76 S C 0.035 174.509 174.600 -0.210 0.000 1.272 76 S CA -0.661 57.401 58.200 -0.229 0.000 1.050 76 S CB 0.690 63.783 63.200 -0.178 0.000 0.961 76 S HN 0.599 nan 8.310 nan 0.000 0.496 77 R N 0.252 120.665 120.500 -0.146 0.000 2.709 77 R HA -0.146 4.194 4.340 0.000 0.000 0.275 77 R C -0.349 175.873 176.300 -0.129 0.000 0.947 77 R CA -0.118 55.914 56.100 -0.113 0.000 0.784 77 R CB -1.734 28.513 30.300 -0.089 0.000 2.000 77 R HN 0.444 nan 8.270 nan 0.000 0.517 78 V N 2.148 121.988 119.914 -0.125 0.000 2.811 78 V HA 0.211 4.331 4.120 0.000 0.000 0.302 78 V C 0.581 176.642 176.094 -0.055 0.000 1.063 78 V CA 0.313 62.548 62.300 -0.109 0.000 1.088 78 V CB 1.045 32.810 31.823 -0.097 0.000 0.982 78 V HN 0.508 nan 8.190 nan 0.000 0.485 79 K N 4.262 124.651 120.400 -0.018 0.000 2.340 79 K HA 0.668 4.989 4.320 0.000 0.000 0.244 79 K C 0.905 177.517 176.600 0.020 0.000 0.973 79 K CA -0.229 56.059 56.287 0.001 0.000 0.828 79 K CB 1.877 34.386 32.500 0.016 0.000 1.226 79 K HN 0.669 nan 8.250 nan 0.000 0.437 80 A N 1.385 124.205 122.820 0.000 0.000 1.978 80 A HA -0.216 4.104 4.320 0.000 0.000 0.220 80 A C 1.723 179.317 177.584 0.017 0.000 1.170 80 A CA 2.004 54.038 52.037 -0.006 0.000 0.636 80 A CB -0.687 18.292 19.000 -0.035 0.000 0.810 80 A HN 0.890 nan 8.150 nan 0.000 0.448 81 E N -0.586 119.635 120.200 0.035 0.000 2.482 81 E HA -0.110 4.240 4.350 0.000 0.000 0.196 81 E C 0.143 176.797 176.600 0.091 0.000 1.047 81 E CA 0.786 57.214 56.400 0.047 0.000 0.869 81 E CB -0.204 29.523 29.700 0.045 0.000 0.836 81 E HN 0.446 nan 8.360 nan 0.000 0.520 82 D N 1.695 122.176 120.400 0.135 0.000 2.355 82 D HA -0.023 4.617 4.640 0.000 0.000 0.218 82 D C 0.926 177.373 176.300 0.244 0.000 1.004 82 D CA 0.432 54.576 54.000 0.241 0.000 0.880 82 D CB 0.201 41.179 40.800 0.297 0.000 0.911 82 D HN 0.229 nan 8.370 nan 0.000 0.528 83 V N -1.571 118.432 119.914 0.148 0.000 2.872 83 V HA 0.605 4.725 4.120 0.000 0.000 0.307 83 V C 0.865 177.013 176.094 0.091 0.000 1.072 83 V CA 0.232 62.617 62.300 0.141 0.000 1.148 83 V CB 0.767 32.641 31.823 0.084 0.000 0.954 83 V HN 0.286 nan 8.190 nan 0.000 0.490 84 G N 2.229 111.083 108.800 0.090 0.000 2.356 84 G HA2 0.357 4.317 3.960 0.000 0.000 0.266 84 G HA3 0.357 4.317 3.960 0.000 0.000 0.266 84 G C -1.289 173.600 174.900 -0.019 0.000 1.312 84 G CA -0.197 44.901 45.100 -0.002 0.000 0.922 84 G HN 1.346 nan 8.290 nan 0.000 0.480 85 V N 0.504 120.350 119.914 -0.113 0.000 2.555 85 V HA 0.652 4.772 4.120 0.000 0.000 0.302 85 V C -1.162 174.741 176.094 -0.318 0.000 1.038 85 V CA -0.642 61.569 62.300 -0.149 0.000 0.887 85 V CB 1.427 33.154 31.823 -0.160 0.000 0.991 85 V HN 0.600 nan 8.190 nan 0.000 0.434 86 Y N 3.901 124.138 120.300 -0.105 0.000 2.331 86 Y HA 0.675 5.225 4.550 0.000 0.000 0.338 86 Y C -0.452 175.446 175.900 -0.003 0.000 0.992 86 Y CA -0.494 57.672 58.100 0.110 0.000 1.121 86 Y CB 1.360 39.962 38.460 0.237 0.000 1.184 86 Y HN 0.533 nan 8.280 nan 0.000 0.469 87 Y N 1.447 122.040 120.300 0.488 0.000 2.524 87 Y HA 0.643 5.193 4.550 0.000 0.000 0.344 87 Y C -0.050 176.027 175.900 0.295 0.000 1.012 87 Y CA -1.560 56.756 58.100 0.360 0.000 1.068 87 Y CB 1.481 40.105 38.460 0.275 0.000 1.249 87 Y HN 0.687 nan 8.280 nan 0.000 0.468 88 c N 0.671 119.337 118.600 0.110 0.000 2.614 88 c HA 0.823 5.393 4.570 0.000 0.000 0.320 88 c C -0.829 173.228 174.090 -0.055 0.000 1.200 88 c CA -0.874 55.206 56.329 -0.415 0.000 1.700 88 c CB 1.332 43.133 42.510 -1.182 0.000 2.275 88 c HN 0.919 nan 8.230 nan 0.000 0.492 89 Q N 1.728 121.461 119.800 -0.110 0.000 2.275 89 Q HA 0.445 4.785 4.340 0.000 0.000 0.266 89 Q C -0.850 175.067 176.000 -0.139 0.000 1.002 89 Q CA -0.106 55.613 55.803 -0.140 0.000 0.761 89 Q CB 1.666 30.293 28.738 -0.184 0.000 1.255 89 Q HN 0.912 nan 8.270 nan 0.000 0.446 90 Q N 2.365 122.095 119.800 -0.117 0.000 2.337 90 Q HA 0.186 4.526 4.340 0.000 0.000 0.270 90 Q C -1.112 174.952 176.000 0.106 0.000 1.002 90 Q CA 0.316 56.093 55.803 -0.043 0.000 0.888 90 Q CB 0.588 29.310 28.738 -0.026 0.000 1.222 90 Q HN 0.644 nan 8.270 nan 0.000 0.400 91 F N 3.107 123.031 119.950 -0.044 0.000 2.790 91 F HA 0.220 4.747 4.527 0.000 0.000 0.371 91 F C 0.210 175.963 175.800 -0.079 0.000 1.293 91 F CA -0.442 57.497 58.000 -0.102 0.000 1.205 91 F CB 0.849 39.742 39.000 -0.178 0.000 1.047 91 F HN 0.603 nan 8.300 nan 0.000 0.510 92 V N -2.196 117.702 119.914 -0.026 0.000 2.922 92 V HA 0.309 4.429 4.120 0.000 0.000 0.242 92 V C 0.278 176.261 176.094 -0.186 0.000 1.094 92 V CA 0.858 63.068 62.300 -0.150 0.000 1.106 92 V CB -0.145 31.660 31.823 -0.029 0.000 0.799 92 V HN 0.291 nan 8.190 nan 0.000 0.474 93 E N -1.171 118.946 120.200 -0.139 0.000 2.429 93 E HA 0.499 4.849 4.350 0.000 0.000 0.276 93 E C -1.745 174.546 176.600 -0.516 0.000 0.953 93 E CA -1.141 55.078 56.400 -0.302 0.000 0.787 93 E CB 0.942 30.538 29.700 -0.175 0.000 1.307 93 E HN 0.157 nan 8.360 nan 0.000 0.458 94 Y N 1.245 121.232 120.300 -0.522 0.000 2.425 94 Y HA 0.255 4.805 4.550 0.000 0.000 0.331 94 Y C -1.702 173.968 175.900 -0.382 0.000 1.157 94 Y CA -1.656 56.034 58.100 -0.684 0.000 1.372 94 Y CB 0.255 38.422 38.460 -0.490 0.000 1.253 94 Y HN 0.384 nan 8.280 nan 0.000 0.536 95 P HA 0.185 nan 4.420 nan 0.000 0.282 95 P C -1.045 176.063 177.300 -0.320 0.000 1.259 95 P CA -0.511 62.431 63.100 -0.263 0.000 0.826 95 P CB 0.857 32.493 31.700 -0.107 0.000 1.064 96 F N 0.145 120.039 119.950 -0.094 0.000 2.652 96 F HA 0.111 4.638 4.527 0.000 0.000 0.352 96 F C 1.081 176.702 175.800 -0.297 0.000 1.259 96 F CA 0.027 57.894 58.000 -0.221 0.000 1.249 96 F CB -1.375 37.483 39.000 -0.236 0.000 1.628 96 F HN 0.063 nan 8.300 nan 0.000 0.654 97 T N 2.428 116.947 114.554 -0.059 0.000 2.891 97 T HA -0.025 4.325 4.350 0.000 0.000 0.296 97 T C -0.069 174.543 174.700 -0.147 0.000 1.025 97 T CA 0.389 62.462 62.100 -0.046 0.000 1.149 97 T CB -0.021 68.846 68.868 -0.000 0.000 1.007 97 T HN 0.085 nan 8.240 nan 0.000 0.528 98 F N 0.986 120.976 119.950 0.067 0.000 2.432 98 F HA 0.581 5.108 4.527 0.000 0.000 0.329 98 F C 1.202 177.055 175.800 0.089 0.000 1.076 98 F CA -0.723 57.316 58.000 0.065 0.000 1.018 98 F CB 1.094 40.098 39.000 0.007 0.000 1.201 98 F HN 0.684 nan 8.300 nan 0.000 0.489 99 G N -0.048 108.951 108.800 0.331 0.000 2.537 99 G HA2 0.320 4.280 3.960 0.000 0.000 0.273 99 G HA3 0.320 4.280 3.960 0.000 0.000 0.273 99 G C 0.785 175.869 174.900 0.307 0.000 1.189 99 G CA 0.040 45.282 45.100 0.237 0.000 0.881 99 G HN 0.773 nan 8.290 nan 0.000 0.535 100 S N -0.065 115.759 115.700 0.207 0.000 2.399 100 S HA 0.290 4.760 4.470 0.000 0.000 0.231 100 S C 1.295 175.999 174.600 0.173 0.000 1.022 100 S CA 1.108 59.422 58.200 0.190 0.000 0.983 100 S CB -0.598 62.674 63.200 0.120 0.000 0.803 100 S HN 2.509 nan 8.310 nan 0.000 0.480 101 G N -0.911 107.919 108.800 0.050 0.000 2.742 101 G HA2 0.196 4.156 3.960 0.000 0.000 0.686 101 G HA3 0.196 4.156 3.960 0.000 0.000 0.686 101 G C -0.754 174.074 174.900 -0.121 0.000 1.220 101 G CA -0.520 44.402 45.100 -0.297 0.000 0.783 101 G HN 0.499 nan 8.290 nan 0.000 0.646 102 T N 1.571 116.076 114.554 -0.083 0.000 2.812 102 T HA 0.575 4.925 4.350 0.000 0.000 0.282 102 T C 0.206 174.959 174.700 0.090 0.000 0.990 102 T CA -0.616 61.516 62.100 0.054 0.000 0.960 102 T CB 1.854 70.807 68.868 0.142 0.000 0.948 102 T HN 0.739 nan 8.240 nan 0.000 0.438 103 K N 2.841 123.289 120.400 0.080 0.000 2.234 103 K HA 0.518 4.838 4.320 0.000 0.000 0.282 103 K C -0.849 175.844 176.600 0.155 0.000 1.039 103 K CA -0.753 55.600 56.287 0.111 0.000 0.928 103 K CB 0.441 32.988 32.500 0.078 0.000 1.039 103 K HN 0.360 nan 8.250 nan 0.000 0.470 104 L N 3.767 125.124 121.223 0.223 0.000 2.287 104 L HA 0.419 4.760 4.340 0.000 0.000 0.287 104 L C -1.053 175.921 176.870 0.173 0.000 1.022 104 L CA 0.161 55.125 54.840 0.207 0.000 0.814 104 L CB 1.304 43.568 42.059 0.341 0.000 1.217 104 L HN 0.792 nan 8.230 nan 0.000 0.420 105 E N 4.824 125.108 120.200 0.141 0.000 2.248 105 E HA 0.441 4.791 4.350 0.000 0.000 0.267 105 E C -1.324 175.353 176.600 0.129 0.000 0.877 105 E CA -0.826 55.669 56.400 0.160 0.000 0.759 105 E CB 1.573 31.393 29.700 0.200 0.000 1.182 105 E HN 0.510 nan 8.360 nan 0.000 0.418 106 I N 3.325 123.957 120.570 0.104 0.000 2.428 106 I HA 0.266 4.437 4.170 0.000 0.000 0.296 106 I C 0.234 176.356 176.117 0.008 0.000 0.985 106 I CA -0.545 60.777 61.300 0.037 0.000 1.260 106 I CB 1.427 39.416 38.000 -0.018 0.000 1.389 106 I HN 0.511 nan 8.210 nan 0.000 0.484 107 K N 6.216 126.596 120.400 -0.033 0.000 2.118 107 K HA 0.601 4.921 4.320 0.000 0.000 0.267 107 K C -0.560 175.840 176.600 -0.333 0.000 0.991 107 K CA -0.421 55.796 56.287 -0.117 0.000 0.916 107 K CB 1.277 33.792 32.500 0.025 0.000 1.041 107 K HN 0.767 nan 8.250 nan 0.000 0.455 108 R N 1.490 121.591 120.500 -0.666 0.000 2.752 108 R HA 0.601 4.942 4.340 0.000 0.000 0.271 108 R C -1.373 174.725 176.300 -0.337 0.000 1.026 108 R CA -1.101 54.717 56.100 -0.471 0.000 0.901 108 R CB 0.631 30.628 30.300 -0.505 0.000 1.243 108 R HN 0.520 nan 8.270 nan 0.000 0.463 109 A N 0.993 123.731 122.820 -0.137 0.000 2.520 109 A HA 0.114 4.434 4.320 0.000 0.000 0.235 109 A C -0.390 177.257 177.584 0.106 0.000 1.065 109 A CA 0.064 52.101 52.037 -0.001 0.000 0.764 109 A CB -0.164 18.841 19.000 0.009 0.000 1.002 109 A HN 0.662 nan 8.150 nan 0.000 0.502 110 D N 0.679 121.199 120.400 0.200 0.000 2.488 110 D HA 0.378 5.018 4.640 0.000 0.000 0.238 110 D C 0.126 176.586 176.300 0.266 0.000 1.138 110 D CA 1.429 55.613 54.000 0.306 0.000 0.873 110 D CB 0.917 41.852 40.800 0.225 0.000 1.183 110 D HN 0.702 nan 8.370 nan 0.000 0.458 111 A N 1.452 124.486 122.820 0.357 0.000 2.381 111 A HA 0.619 4.939 4.320 0.000 0.000 0.299 111 A C -0.300 177.459 177.584 0.291 0.000 1.049 111 A CA -0.727 51.473 52.037 0.272 0.000 0.715 111 A CB 1.490 20.625 19.000 0.225 0.000 1.222 111 A HN 0.545 nan 8.150 nan 0.000 0.428 112 A N 4.176 127.115 122.820 0.198 0.000 2.388 112 A HA 0.695 5.015 4.320 0.000 0.000 0.257 112 A C -2.176 175.442 177.584 0.057 0.000 1.095 112 A CA -1.281 50.826 52.037 0.116 0.000 0.791 112 A CB -0.296 18.767 19.000 0.104 0.000 1.029 112 A HN 0.617 nan 8.150 nan 0.000 0.489 113 P HA 0.157 nan 4.420 nan 0.000 0.271 113 P C -0.492 176.812 177.300 0.007 0.000 1.216 113 P CA 0.116 63.194 63.100 -0.038 0.000 0.776 113 P CB 0.627 32.092 31.700 -0.392 0.000 0.881 114 T N 2.435 117.033 114.554 0.072 0.000 2.738 114 T HA 0.285 4.635 4.350 0.000 0.000 0.298 114 T C 0.199 174.937 174.700 0.063 0.000 0.962 114 T CA -0.290 61.847 62.100 0.061 0.000 0.972 114 T CB 0.215 69.131 68.868 0.080 0.000 0.928 114 T HN 0.098 nan 8.240 nan 0.000 0.474 115 V N 3.723 123.651 119.914 0.023 0.000 2.427 115 V HA 0.583 4.703 4.120 0.000 0.000 0.286 115 V C 0.114 176.214 176.094 0.010 0.000 1.034 115 V CA -0.630 61.678 62.300 0.013 0.000 0.893 115 V CB 1.672 33.463 31.823 -0.053 0.000 0.982 115 V HN 0.916 nan 8.190 nan 0.000 0.452 116 S N 4.963 120.691 115.700 0.048 0.000 2.538 116 S HA 0.721 5.191 4.470 0.000 0.000 0.288 116 S C -0.668 173.841 174.600 -0.152 0.000 1.108 116 S CA -0.438 57.723 58.200 -0.066 0.000 0.971 116 S CB 2.027 65.296 63.200 0.114 0.000 1.041 116 S HN 0.699 nan 8.310 nan 0.000 0.483 117 I N 2.261 122.599 120.570 -0.387 0.000 2.646 117 I HA 0.731 4.901 4.170 0.000 0.000 0.299 117 I C -1.955 173.802 176.117 -0.599 0.000 1.036 117 I CA -1.087 60.074 61.300 -0.232 0.000 1.074 117 I CB 1.226 39.219 38.000 -0.012 0.000 1.258 117 I HN 0.581 nan 8.210 nan 0.000 0.430 118 F N 5.609 125.480 119.950 -0.133 0.000 2.565 118 F HA 0.605 5.132 4.527 0.000 0.000 0.313 118 F C -2.413 173.135 175.800 -0.420 0.000 1.091 118 F CA -2.048 55.797 58.000 -0.258 0.000 0.915 118 F CB 1.567 40.464 39.000 -0.172 0.000 1.208 118 F HN 0.226 nan 8.300 nan 0.000 0.453 119 P HA 0.339 nan 4.420 nan 0.000 0.278 119 P C -2.638 174.505 177.300 -0.262 0.000 1.258 119 P CA -1.479 61.246 63.100 -0.625 0.000 0.811 119 P CB 0.281 31.495 31.700 -0.810 0.000 1.063 120 P HA 0.015 nan 4.420 nan 0.000 0.266 120 P C -0.125 177.074 177.300 -0.168 0.000 1.195 120 P CA 0.243 63.172 63.100 -0.284 0.000 0.768 120 P CB 0.091 31.482 31.700 -0.515 0.000 0.838 121 S N 0.885 116.508 115.700 -0.128 0.000 2.579 121 S HA 0.057 4.528 4.470 0.000 0.000 0.275 121 S C 1.398 175.961 174.600 -0.062 0.000 1.345 121 S CA 0.134 58.286 58.200 -0.079 0.000 1.031 121 S CB 0.427 63.585 63.200 -0.070 0.000 0.892 121 S HN 0.504 nan 8.310 nan 0.000 0.529 122 S N 1.160 116.842 115.700 -0.031 0.000 2.423 122 S HA -0.126 4.344 4.470 0.000 0.000 0.231 122 S C 1.302 175.892 174.600 -0.017 0.000 1.014 122 S CA 0.894 59.087 58.200 -0.012 0.000 0.965 122 S CB -0.641 62.561 63.200 0.003 0.000 0.785 122 S HN 0.808 nan 8.310 nan 0.000 0.495 123 E N 1.572 121.756 120.200 -0.026 0.000 2.047 123 E HA -0.137 4.213 4.350 0.000 0.000 0.191 123 E C 2.275 178.855 176.600 -0.033 0.000 0.987 123 E CA 1.254 57.639 56.400 -0.025 0.000 0.799 123 E CB -0.303 29.381 29.700 -0.027 0.000 0.752 123 E HN 0.733 nan 8.360 nan 0.000 0.449 124 Q N 0.566 120.336 119.800 -0.050 0.000 2.170 124 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 124 Q C 2.056 178.022 176.000 -0.057 0.000 0.976 124 Q CA 0.970 56.736 55.803 -0.061 0.000 0.858 124 Q CB -0.032 28.653 28.738 -0.088 0.000 0.907 124 Q HN 0.314 nan 8.270 nan 0.000 0.433 125 L N 0.592 121.783 121.223 -0.055 0.000 2.131 125 L HA -0.134 4.206 4.340 0.000 0.000 0.210 125 L C 2.518 179.383 176.870 -0.009 0.000 1.092 125 L CA 1.605 56.425 54.840 -0.034 0.000 0.759 125 L CB -0.657 41.396 42.059 -0.010 0.000 0.903 125 L HN 0.433 nan 8.230 nan 0.000 0.435 126 T N -4.912 109.636 114.554 -0.009 0.000 3.163 126 T HA -0.025 4.325 4.350 0.000 0.000 0.260 126 T C 1.332 176.028 174.700 -0.007 0.000 1.156 126 T CA 0.820 62.919 62.100 -0.003 0.000 1.072 126 T CB -0.093 68.773 68.868 -0.003 0.000 0.937 126 T HN 0.164 nan 8.240 nan 0.000 0.528 127 S N 0.171 115.862 115.700 -0.016 0.000 2.554 127 S HA 0.503 4.973 4.470 0.000 0.000 0.226 127 S C 1.679 176.269 174.600 -0.016 0.000 0.980 127 S CA -0.138 58.051 58.200 -0.018 0.000 0.939 127 S CB 0.193 63.377 63.200 -0.026 0.000 0.832 127 S HN 0.884 nan 8.310 nan 0.000 0.486 128 G N 1.221 110.015 108.800 -0.010 0.000 2.166 128 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 128 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 128 G C 0.237 175.130 174.900 -0.012 0.000 0.986 128 G CA 0.034 45.132 45.100 -0.003 0.000 0.683 128 G HN 0.880 nan 8.290 nan 0.000 0.527 129 G N -1.407 107.373 108.800 -0.033 0.000 2.533 129 G HA2 0.923 4.883 3.960 0.000 0.000 0.304 129 G HA3 0.923 4.883 3.960 0.000 0.000 0.304 129 G C -0.623 174.217 174.900 -0.100 0.000 1.263 129 G CA -0.088 44.980 45.100 -0.054 0.000 0.964 129 G HN 1.676 nan 8.290 nan 0.000 0.479 130 A N 0.472 123.207 122.820 -0.141 0.000 2.442 130 A HA 0.723 5.043 4.320 0.000 0.000 0.284 130 A C -0.436 176.987 177.584 -0.268 0.000 1.058 130 A CA -0.473 51.402 52.037 -0.269 0.000 0.738 130 A CB 1.344 20.085 19.000 -0.431 0.000 1.242 130 A HN 0.806 nan 8.150 nan 0.000 0.421 131 S N 1.068 116.615 115.700 -0.254 0.000 2.449 131 S HA 0.547 5.018 4.470 0.000 0.000 0.310 131 S C -0.270 174.191 174.600 -0.232 0.000 1.096 131 S CA -0.501 57.564 58.200 -0.225 0.000 1.095 131 S CB 1.465 64.566 63.200 -0.166 0.000 1.007 131 S HN 0.643 nan 8.310 nan 0.000 0.474 132 V N 4.373 124.143 119.914 -0.239 0.000 2.333 132 V HA 0.353 4.473 4.120 0.000 0.000 0.274 132 V C -0.072 176.017 176.094 -0.009 0.000 1.028 132 V CA -0.566 61.667 62.300 -0.111 0.000 0.851 132 V CB 1.198 32.971 31.823 -0.083 0.000 1.000 132 V HN 0.661 nan 8.190 nan 0.000 0.456 133 V N 4.388 124.332 119.914 0.051 0.000 2.532 133 V HA 0.419 4.539 4.120 0.000 0.000 0.295 133 V C -0.062 176.071 176.094 0.066 0.000 1.041 133 V CA -0.383 61.907 62.300 -0.016 0.000 0.926 133 V CB 1.756 33.389 31.823 -0.317 0.000 0.992 133 V HN 0.980 nan 8.190 nan 0.000 0.457 134 c N 6.500 125.095 118.600 -0.007 0.000 2.381 134 c HA 0.682 5.252 4.570 0.000 0.000 0.328 134 c C -0.896 173.109 174.090 -0.143 0.000 1.190 134 c CA -0.764 55.519 56.329 -0.076 0.000 1.369 134 c CB -0.299 42.102 42.510 -0.181 0.000 2.029 134 c HN 0.659 nan 8.230 nan 0.000 0.448 135 F N 6.218 126.257 119.950 0.149 0.000 2.415 135 F HA 0.668 5.195 4.527 0.000 0.000 0.348 135 F C -0.082 175.755 175.800 0.062 0.000 1.119 135 F CA -0.951 57.115 58.000 0.111 0.000 1.069 135 F CB 1.331 40.430 39.000 0.165 0.000 1.124 135 F HN 0.285 nan 8.300 nan 0.000 0.472 136 L N 4.319 125.699 121.223 0.261 0.000 2.353 136 L HA 0.403 4.743 4.340 0.000 0.000 0.270 136 L C -0.447 176.624 176.870 0.335 0.000 1.003 136 L CA -0.339 54.590 54.840 0.147 0.000 0.862 136 L CB 0.831 42.855 42.059 -0.058 0.000 1.221 136 L HN 0.515 nan 8.230 nan 0.000 0.430 137 N N 1.773 120.646 118.700 0.289 0.000 2.459 137 N HA 0.428 5.168 4.740 0.000 0.000 0.288 137 N C -0.657 175.036 175.510 0.304 0.000 1.186 137 N CA -1.089 52.125 53.050 0.273 0.000 0.917 137 N CB 0.738 39.298 38.487 0.122 0.000 1.219 137 N HN 0.524 nan 8.380 nan 0.000 0.525 138 N N 0.375 119.162 118.700 0.145 0.000 2.637 138 N HA -0.221 4.519 4.740 0.000 0.000 0.287 138 N C -1.624 173.995 175.510 0.181 0.000 1.130 138 N CA 0.554 53.646 53.050 0.070 0.000 0.764 138 N CB -1.241 37.280 38.487 0.057 0.000 0.935 138 N HN 0.362 nan 8.380 nan 0.000 0.558 139 F N -1.110 118.902 119.950 0.104 0.000 2.629 139 F HA 0.821 5.348 4.527 0.000 0.000 0.316 139 F C -0.888 175.088 175.800 0.293 0.000 1.081 139 F CA -1.457 56.601 58.000 0.097 0.000 0.954 139 F CB 1.405 40.318 39.000 -0.144 0.000 1.337 139 F HN 0.042 nan 8.300 nan 0.000 0.474 140 Y N 2.308 122.853 120.300 0.407 0.000 2.442 140 Y HA 0.533 5.083 4.550 0.000 0.000 0.330 140 Y C -2.919 173.282 175.900 0.501 0.000 1.100 140 Y CA -2.081 56.262 58.100 0.404 0.000 1.034 140 Y CB 2.655 41.239 38.460 0.207 0.000 1.285 140 Y HN 0.537 nan 8.280 nan 0.000 0.440 141 P HA 0.094 nan 4.420 nan 0.000 0.277 141 P C -0.300 177.039 177.300 0.064 0.000 1.276 141 P CA -0.095 62.663 63.100 -0.569 0.000 0.788 141 P CB 1.096 32.530 31.700 -0.444 0.000 1.114 142 K N -0.627 119.654 120.400 -0.198 0.000 2.148 142 K HA -0.033 4.287 4.320 0.000 0.000 0.204 142 K C 0.150 176.797 176.600 0.079 0.000 1.050 142 K CA 0.844 56.984 56.287 -0.245 0.000 0.942 142 K CB -0.662 31.253 32.500 -0.976 0.000 0.724 142 K HN 0.289 nan 8.250 nan 0.000 0.446 143 D N 1.706 122.110 120.400 0.006 0.000 2.487 143 D HA 0.120 4.760 4.640 0.000 0.000 0.243 143 D C -0.324 176.087 176.300 0.186 0.000 1.154 143 D CA 0.799 54.817 54.000 0.031 0.000 0.876 143 D CB 0.768 41.546 40.800 -0.037 0.000 1.161 143 D HN 0.250 nan 8.370 nan 0.000 0.478 144 I N 2.017 122.686 120.570 0.165 0.000 2.882 144 I HA 0.177 4.347 4.170 0.000 0.000 0.298 144 I C -1.686 174.501 176.117 0.117 0.000 1.462 144 I CA -0.686 60.700 61.300 0.143 0.000 1.000 144 I CB 2.331 40.333 38.000 0.002 0.000 1.340 144 I HN 0.181 nan 8.210 nan 0.000 0.462 145 N N 5.928 124.661 118.700 0.056 0.000 2.410 145 N HA 0.426 5.167 4.740 0.000 0.000 0.287 145 N C -2.116 173.395 175.510 0.003 0.000 1.044 145 N CA -0.288 52.797 53.050 0.057 0.000 0.881 145 N CB 2.700 41.212 38.487 0.042 0.000 1.405 145 N HN 0.411 nan 8.380 nan 0.000 0.490 146 V N 3.303 123.223 119.914 0.011 0.000 2.483 146 V HA 0.567 4.688 4.120 0.000 0.000 0.295 146 V C -0.774 175.287 176.094 -0.055 0.000 1.035 146 V CA -0.458 61.793 62.300 -0.081 0.000 0.896 146 V CB 1.494 33.241 31.823 -0.127 0.000 0.986 146 V HN 0.691 nan 8.190 nan 0.000 0.447 147 K N 5.561 125.883 120.400 -0.131 0.000 2.427 147 K HA 0.465 4.785 4.320 0.000 0.000 0.252 147 K C -1.905 174.629 176.600 -0.110 0.000 0.931 147 K CA -0.669 55.593 56.287 -0.041 0.000 0.793 147 K CB 1.643 34.136 32.500 -0.012 0.000 1.211 147 K HN 0.727 nan 8.250 nan 0.000 0.426 148 W N 2.826 124.133 121.300 0.011 0.000 2.570 148 W HA 0.468 5.129 4.660 0.000 0.000 0.337 148 W C -0.348 176.168 176.519 -0.005 0.000 1.067 148 W CA -0.515 56.839 57.345 0.015 0.000 1.229 148 W CB 1.604 31.083 29.460 0.032 0.000 1.355 148 W HN 0.312 nan 8.180 nan 0.000 0.555 149 K N 2.922 123.471 120.400 0.248 0.000 2.468 149 K HA 0.570 4.890 4.320 0.000 0.000 0.252 149 K C -1.218 175.397 176.600 0.024 0.000 0.932 149 K CA -0.832 55.505 56.287 0.085 0.000 0.794 149 K CB 2.330 34.839 32.500 0.015 0.000 1.241 149 K HN 0.344 nan 8.250 nan 0.000 0.428 150 I N 2.915 123.413 120.570 -0.121 0.000 2.437 150 I HA 0.134 4.304 4.170 0.000 0.000 0.279 150 I C -0.757 175.129 176.117 -0.386 0.000 1.028 150 I CA -0.343 60.741 61.300 -0.359 0.000 1.142 150 I CB 1.257 38.978 38.000 -0.465 0.000 1.266 150 I HN 0.690 nan 8.210 nan 0.000 0.461 151 D N 5.522 125.711 120.400 -0.351 0.000 2.848 151 D HA -0.154 4.486 4.640 0.000 0.000 0.245 151 D C 1.200 177.407 176.300 -0.156 0.000 1.122 151 D CA 1.279 55.136 54.000 -0.240 0.000 0.769 151 D CB -0.587 40.081 40.800 -0.220 0.000 1.025 151 D HN 1.104 nan 8.370 nan 0.000 0.423 152 G N -0.060 108.667 108.800 -0.122 0.000 2.230 152 G HA2 -0.375 3.585 3.960 0.000 0.000 0.270 152 G HA3 -0.375 3.585 3.960 0.000 0.000 0.270 152 G C 0.426 175.286 174.900 -0.068 0.000 0.987 152 G CA 1.128 46.181 45.100 -0.078 0.000 0.664 152 G HN 0.805 nan 8.290 nan 0.000 0.539 153 S N -0.211 115.434 115.700 -0.091 0.000 2.462 153 S HA 0.509 4.979 4.470 0.000 0.000 0.294 153 S C 0.254 174.823 174.600 -0.051 0.000 1.144 153 S CA -0.298 57.859 58.200 -0.071 0.000 1.088 153 S CB 1.251 64.396 63.200 -0.091 0.000 1.009 153 S HN 0.456 nan 8.310 nan 0.000 0.484 154 E N 1.872 122.061 120.200 -0.018 0.000 2.418 154 E HA 0.206 4.556 4.350 0.000 0.000 0.261 154 E C -0.189 176.422 176.600 0.019 0.000 1.070 154 E CA -0.011 56.398 56.400 0.015 0.000 0.931 154 E CB 0.485 30.198 29.700 0.021 0.000 0.954 154 E HN 0.465 nan 8.360 nan 0.000 0.439 155 R N 1.739 122.277 120.500 0.063 0.000 2.626 155 R HA 0.176 4.516 4.340 0.000 0.000 0.274 155 R C -0.808 175.545 176.300 0.088 0.000 1.031 155 R CA -0.108 56.024 56.100 0.053 0.000 0.898 155 R CB 1.147 31.470 30.300 0.038 0.000 1.222 155 R HN 0.629 nan 8.270 nan 0.000 0.455 156 Q N 1.077 120.908 119.800 0.052 0.000 2.167 156 Q HA 0.330 4.671 4.340 0.000 0.000 0.251 156 Q C -0.525 175.488 176.000 0.022 0.000 0.768 156 Q CA -0.383 55.457 55.803 0.062 0.000 0.944 156 Q CB 0.742 29.517 28.738 0.063 0.000 1.179 156 Q HN 0.455 nan 8.270 nan 0.000 0.478 157 N N 1.332 120.034 118.700 0.003 0.000 2.431 157 N HA 0.262 5.002 4.740 0.000 0.000 0.265 157 N C 0.422 175.903 175.510 -0.047 0.000 1.184 157 N CA 1.149 54.192 53.050 -0.012 0.000 0.943 157 N CB 1.067 39.552 38.487 -0.002 0.000 1.080 157 N HN 0.434 nan 8.380 nan 0.000 0.477 158 G N 0.508 109.277 108.800 -0.052 0.000 2.141 158 G HA2 -0.190 3.770 3.960 0.000 0.000 0.195 158 G HA3 -0.190 3.770 3.960 0.000 0.000 0.195 158 G C -0.604 174.208 174.900 -0.146 0.000 1.012 158 G CA -0.253 44.794 45.100 -0.087 0.000 0.696 158 G HN 0.437 nan 8.290 nan 0.000 0.508 159 V N 0.847 120.698 119.914 -0.105 0.000 2.487 159 V HA 0.757 4.877 4.120 0.000 0.000 0.298 159 V C 0.298 176.383 176.094 -0.015 0.000 1.028 159 V CA -0.778 61.456 62.300 -0.111 0.000 0.860 159 V CB 1.874 33.658 31.823 -0.065 0.000 0.991 159 V HN 0.321 nan 8.190 nan 0.000 0.427 160 L N 5.048 126.259 121.223 -0.021 0.000 2.381 160 L HA 0.624 4.964 4.340 0.000 0.000 0.274 160 L C -0.472 176.379 176.870 -0.032 0.000 0.988 160 L CA -0.527 54.313 54.840 -0.001 0.000 0.824 160 L CB 2.032 44.083 42.059 -0.013 0.000 1.263 160 L HN 0.574 nan 8.230 nan 0.000 0.410 161 N N 1.268 119.917 118.700 -0.085 0.000 2.443 161 N HA 0.511 5.251 4.740 0.000 0.000 0.293 161 N C -0.941 174.260 175.510 -0.515 0.000 1.159 161 N CA -0.471 52.359 53.050 -0.366 0.000 0.904 161 N CB 2.243 40.367 38.487 -0.605 0.000 1.214 161 N HN 0.429 nan 8.380 nan 0.000 0.513 162 S N 0.416 115.721 115.700 -0.658 0.000 2.619 162 S HA 0.529 4.999 4.470 0.000 0.000 0.280 162 S C -1.610 172.740 174.600 -0.415 0.000 1.150 162 S CA -0.770 57.220 58.200 -0.349 0.000 0.978 162 S CB 0.570 63.720 63.200 -0.084 0.000 1.041 162 S HN 0.403 nan 8.310 nan 0.000 0.485 163 W N 2.915 124.285 121.300 0.118 0.000 2.578 163 W HA 0.435 5.095 4.660 0.000 0.000 0.346 163 W C 0.574 177.162 176.519 0.115 0.000 1.075 163 W CA -0.742 56.680 57.345 0.128 0.000 1.233 163 W CB 1.725 31.244 29.460 0.098 0.000 1.358 163 W HN 0.746 nan 8.180 nan 0.000 0.574 164 T N -1.437 113.316 114.554 0.331 0.000 2.936 164 T HA 0.331 4.681 4.350 0.000 0.000 0.282 164 T C -0.549 174.325 174.700 0.291 0.000 1.003 164 T CA -0.583 61.656 62.100 0.231 0.000 1.005 164 T CB 1.952 70.904 68.868 0.141 0.000 1.097 164 T HN 0.097 nan 8.240 nan 0.000 0.532 165 D N 0.373 120.899 120.400 0.209 0.000 2.312 165 D HA 0.229 4.869 4.640 0.000 0.000 0.248 165 D C 0.038 176.429 176.300 0.152 0.000 1.086 165 D CA -0.267 53.870 54.000 0.229 0.000 0.948 165 D CB 0.844 41.728 40.800 0.139 0.000 1.162 165 D HN 0.657 nan 8.370 nan 0.000 0.446 166 Q N 1.224 121.094 119.800 0.117 0.000 2.283 166 Q HA -0.056 4.284 4.340 0.000 0.000 0.301 166 Q C -0.705 175.174 176.000 -0.202 0.000 1.063 166 Q CA -0.021 55.551 55.803 -0.385 0.000 0.952 166 Q CB 0.445 28.987 28.738 -0.327 0.000 1.166 166 Q HN 0.379 nan 8.270 nan 0.000 0.381 167 D N 1.946 122.195 120.400 -0.253 0.000 2.458 167 D HA -0.024 4.616 4.640 0.000 0.000 0.243 167 D C 0.300 176.539 176.300 -0.102 0.000 1.146 167 D CA 0.419 54.336 54.000 -0.139 0.000 0.877 167 D CB 0.854 41.570 40.800 -0.139 0.000 1.176 167 D HN 0.542 nan 8.370 nan 0.000 0.461 168 S N 2.678 118.344 115.700 -0.056 0.000 2.442 168 S HA -0.103 4.367 4.470 0.000 0.000 0.236 168 S C 1.486 176.066 174.600 -0.034 0.000 1.007 168 S CA 0.809 58.991 58.200 -0.031 0.000 0.965 168 S CB 0.049 63.242 63.200 -0.012 0.000 0.773 168 S HN 0.488 nan 8.310 nan 0.000 0.504 169 K N 0.607 120.979 120.400 -0.046 0.000 2.190 169 K HA 0.008 4.328 4.320 0.000 0.000 0.202 169 K C 1.130 177.696 176.600 -0.057 0.000 1.045 169 K CA 1.299 57.561 56.287 -0.042 0.000 0.976 169 K CB 0.059 32.538 32.500 -0.036 0.000 0.849 169 K HN 0.324 nan 8.250 nan 0.000 0.468 170 D N -1.143 119.212 120.400 -0.076 0.000 2.433 170 D HA 0.048 4.688 4.640 0.000 0.000 0.211 170 D C -0.270 175.952 176.300 -0.130 0.000 1.114 170 D CA -0.003 53.945 54.000 -0.086 0.000 0.837 170 D CB 0.569 41.329 40.800 -0.067 0.000 0.984 170 D HN -0.094 nan 8.370 nan 0.000 0.505 171 S N -0.796 114.808 115.700 -0.159 0.000 3.635 171 S HA -0.160 4.311 4.470 0.000 0.000 0.328 171 S C 0.413 174.845 174.600 -0.281 0.000 1.135 171 S CA 1.004 59.069 58.200 -0.225 0.000 0.942 171 S CB -2.766 60.293 63.200 -0.235 0.000 0.930 171 S HN 0.853 nan 8.310 nan 0.000 0.512 172 T N -1.579 112.800 114.554 -0.290 0.000 2.942 172 T HA 0.795 5.145 4.350 0.000 0.000 0.289 172 T C -0.467 173.907 174.700 -0.543 0.000 1.044 172 T CA -0.766 61.161 62.100 -0.288 0.000 1.023 172 T CB 1.294 70.086 68.868 -0.127 0.000 1.123 172 T HN 0.134 nan 8.240 nan 0.000 0.512 173 Y N -0.344 119.742 120.300 -0.356 0.000 2.567 173 Y HA 0.713 5.263 4.550 0.000 0.000 0.333 173 Y C 0.549 176.018 175.900 -0.719 0.000 1.106 173 Y CA -0.884 56.913 58.100 -0.506 0.000 1.157 173 Y CB 2.387 40.496 38.460 -0.585 0.000 1.277 173 Y HN 0.781 nan 8.280 nan 0.000 0.490 174 S N 2.032 117.680 115.700 -0.087 0.000 2.540 174 S HA 0.589 5.059 4.470 0.000 0.000 0.275 174 S C -1.184 173.601 174.600 0.309 0.000 1.123 174 S CA -0.863 57.431 58.200 0.156 0.000 0.907 174 S CB 1.739 64.994 63.200 0.092 0.000 1.081 174 S HN 0.627 nan 8.310 nan 0.000 0.476 175 M N 1.939 121.782 119.600 0.405 0.000 2.716 175 M HA 0.688 5.168 4.480 0.000 0.000 0.307 175 M C -1.327 175.031 176.300 0.097 0.000 1.223 175 M CA -0.485 54.883 55.300 0.114 0.000 0.871 175 M CB 2.144 34.788 32.600 0.073 0.000 1.739 175 M HN 0.645 nan 8.290 nan 0.000 0.475 176 S N 1.612 117.271 115.700 -0.068 0.000 2.750 176 S HA 0.420 4.890 4.470 0.000 0.000 0.276 176 S C -1.465 173.092 174.600 -0.072 0.000 1.165 176 S CA -0.467 57.773 58.200 0.066 0.000 1.047 176 S CB 1.320 64.648 63.200 0.212 0.000 1.056 176 S HN 0.721 nan 8.310 nan 0.000 0.481 177 S N 3.502 119.205 115.700 0.005 0.000 2.451 177 S HA 0.763 5.233 4.470 0.000 0.000 0.301 177 S C -0.636 174.127 174.600 0.271 0.000 1.116 177 S CA -0.184 58.102 58.200 0.144 0.000 1.093 177 S CB 1.134 64.498 63.200 0.273 0.000 1.017 177 S HN 0.716 nan 8.310 nan 0.000 0.482 178 T N 5.472 120.099 114.554 0.121 0.000 2.841 178 T HA 0.416 4.766 4.350 0.000 0.000 0.285 178 T C -1.046 173.470 174.700 -0.306 0.000 0.991 178 T CA -0.506 61.564 62.100 -0.051 0.000 0.966 178 T CB 1.025 69.840 68.868 -0.088 0.000 0.962 178 T HN 0.635 nan 8.240 nan 0.000 0.438 179 L N 4.899 125.734 121.223 -0.648 0.000 2.294 179 L HA 0.606 4.947 4.340 0.000 0.000 0.283 179 L C -0.136 176.477 176.870 -0.428 0.000 1.015 179 L CA -0.437 53.933 54.840 -0.784 0.000 0.831 179 L CB 0.900 42.085 42.059 -1.456 0.000 1.217 179 L HN 0.819 nan 8.230 nan 0.000 0.420 180 T N 2.617 117.007 114.554 -0.274 0.000 2.829 180 T HA 0.776 5.126 4.350 0.000 0.000 0.280 180 T C -0.566 174.063 174.700 -0.118 0.000 0.999 180 T CA -0.639 61.352 62.100 -0.183 0.000 0.983 180 T CB 1.981 70.766 68.868 -0.137 0.000 0.968 180 T HN 0.335 nan 8.240 nan 0.000 0.446 181 L N 0.934 122.109 121.223 -0.080 0.000 2.389 181 L HA 0.765 5.105 4.340 0.000 0.000 0.249 181 L C 0.628 177.497 176.870 -0.002 0.000 1.083 181 L CA -1.256 53.577 54.840 -0.013 0.000 0.876 181 L CB 0.811 42.904 42.059 0.058 0.000 1.489 181 L HN 0.905 nan 8.230 nan 0.000 0.412 182 T N -3.071 111.501 114.554 0.030 0.000 2.860 182 T HA 0.201 4.551 4.350 0.000 0.000 0.299 182 T C 0.873 175.612 174.700 0.064 0.000 1.045 182 T CA -0.198 61.919 62.100 0.029 0.000 1.071 182 T CB 0.852 69.739 68.868 0.032 0.000 0.985 182 T HN 0.760 nan 8.240 nan 0.000 0.537 183 K N 0.663 121.094 120.400 0.052 0.000 2.063 183 K HA -0.186 4.134 4.320 0.000 0.000 0.208 183 K C 1.437 178.121 176.600 0.140 0.000 1.048 183 K CA 1.796 58.141 56.287 0.097 0.000 0.928 183 K CB -0.267 32.269 32.500 0.061 0.000 0.713 183 K HN 0.653 nan 8.250 nan 0.000 0.442 184 D N 0.708 121.157 120.400 0.082 0.000 2.117 184 D HA -0.178 4.462 4.640 0.000 0.000 0.197 184 D C 1.788 178.121 176.300 0.054 0.000 0.987 184 D CA 1.057 55.090 54.000 0.055 0.000 0.829 184 D CB -0.038 40.777 40.800 0.025 0.000 0.961 184 D HN 0.428 nan 8.370 nan 0.000 0.460 185 E N -0.449 119.801 120.200 0.084 0.000 2.085 185 E HA -0.226 4.124 4.350 0.000 0.000 0.194 185 E C 2.049 178.761 176.600 0.187 0.000 0.994 185 E CA 0.735 57.196 56.400 0.102 0.000 0.801 185 E CB -0.082 29.702 29.700 0.140 0.000 0.743 185 E HN 0.249 nan 8.360 nan 0.000 0.453 186 Y N 2.038 122.413 120.300 0.124 0.000 2.049 186 Y HA -0.226 4.324 4.550 0.000 0.000 0.277 186 Y C 1.968 177.987 175.900 0.198 0.000 1.143 186 Y CA 2.044 60.269 58.100 0.209 0.000 1.115 186 Y CB -0.279 38.223 38.460 0.071 0.000 0.975 186 Y HN 0.021 nan 8.280 nan 0.000 0.487 187 E N 0.368 120.562 120.200 -0.009 0.000 2.396 187 E HA -0.238 4.113 4.350 0.000 0.000 0.200 187 E C 2.007 178.513 176.600 -0.155 0.000 1.023 187 E CA 1.046 57.371 56.400 -0.125 0.000 0.857 187 E CB -0.440 29.263 29.700 0.005 0.000 0.775 187 E HN 0.515 nan 8.360 nan 0.000 0.525 188 R N 0.093 120.476 120.500 -0.195 0.000 2.297 188 R HA -0.008 4.332 4.340 0.000 0.000 0.197 188 R C 0.368 176.332 176.300 -0.561 0.000 0.943 188 R CA 0.392 56.275 56.100 -0.361 0.000 1.038 188 R CB 0.285 30.328 30.300 -0.429 0.000 0.957 188 R HN 0.134 nan 8.270 nan 0.000 0.484 189 H N -2.389 116.604 119.070 -0.128 0.000 2.864 189 H HA 0.176 4.732 4.556 0.000 0.000 0.354 189 H C -0.241 174.925 175.328 -0.270 0.000 1.208 189 H CA -0.722 55.191 56.048 -0.225 0.000 1.191 189 H CB 1.774 31.329 29.762 -0.345 0.000 1.889 189 H HN -0.097 nan 8.280 nan 0.000 0.574 190 N N -0.525 118.069 118.700 -0.177 0.000 2.672 190 N HA -0.064 4.676 4.740 0.000 0.000 0.229 190 N C 0.001 175.340 175.510 -0.285 0.000 1.043 190 N CA 0.274 53.217 53.050 -0.179 0.000 0.932 190 N CB 0.606 39.023 38.487 -0.116 0.000 1.500 190 N HN 0.348 nan 8.380 nan 0.000 0.445 191 S N -0.485 114.985 115.700 -0.384 0.000 2.525 191 S HA 0.386 4.856 4.470 0.000 0.000 0.278 191 S C -1.527 172.685 174.600 -0.648 0.000 1.234 191 S CA -0.409 57.552 58.200 -0.398 0.000 1.058 191 S CB 0.036 63.087 63.200 -0.248 0.000 0.983 191 S HN 0.243 nan 8.310 nan 0.000 0.495 192 Y N 2.381 122.472 120.300 -0.349 0.000 2.333 192 Y HA 0.335 4.885 4.550 0.000 0.000 0.324 192 Y C 0.237 176.116 175.900 -0.035 0.000 1.033 192 Y CA -0.680 57.312 58.100 -0.181 0.000 1.224 192 Y CB 1.964 40.267 38.460 -0.262 0.000 1.120 192 Y HN 0.559 nan 8.280 nan 0.000 0.457 193 T N 2.266 116.920 114.554 0.166 0.000 2.823 193 T HA 0.397 4.747 4.350 0.000 0.000 0.279 193 T C -1.005 173.711 174.700 0.025 0.000 0.998 193 T CA -0.528 61.623 62.100 0.086 0.000 0.994 193 T CB 1.296 70.166 68.868 0.003 0.000 0.960 193 T HN 0.683 nan 8.240 nan 0.000 0.448 194 c N 3.750 122.239 118.600 -0.186 0.000 2.319 194 c HA 0.669 5.239 4.570 0.000 0.000 0.323 194 c C -0.296 173.573 174.090 -0.369 0.000 1.277 194 c CA -0.469 55.501 56.329 -0.597 0.000 1.517 194 c CB -0.321 41.696 42.510 -0.823 0.000 2.206 194 c HN 1.034 nan 8.230 nan 0.000 0.486 195 E N 3.840 123.827 120.200 -0.356 0.000 2.248 195 E HA 0.728 5.078 4.350 0.000 0.000 0.267 195 E C -1.087 175.396 176.600 -0.195 0.000 0.877 195 E CA -0.370 55.904 56.400 -0.210 0.000 0.759 195 E CB 1.901 31.523 29.700 -0.131 0.000 1.182 195 E HN 0.905 nan 8.360 nan 0.000 0.418 196 A N 3.039 125.768 122.820 -0.151 0.000 2.355 196 A HA 0.607 4.928 4.320 0.000 0.000 0.317 196 A C -0.792 176.745 177.584 -0.078 0.000 1.094 196 A CA -0.567 51.390 52.037 -0.134 0.000 0.764 196 A CB 2.065 20.957 19.000 -0.181 0.000 1.230 196 A HN 0.503 nan 8.150 nan 0.000 0.448 197 T N 2.525 117.051 114.554 -0.046 0.000 2.791 197 T HA 0.509 4.859 4.350 0.000 0.000 0.288 197 T C -0.793 173.940 174.700 0.054 0.000 0.999 197 T CA -0.106 61.993 62.100 -0.002 0.000 0.952 197 T CB 0.143 69.008 68.868 -0.006 0.000 0.938 197 T HN 0.697 nan 8.240 nan 0.000 0.444 198 H N 1.793 120.823 119.070 -0.067 0.000 2.894 198 H HA 0.374 4.930 4.556 0.000 0.000 0.368 198 H C 0.924 176.242 175.328 -0.018 0.000 1.181 198 H CA -0.768 55.247 56.048 -0.056 0.000 1.146 198 H CB 2.063 31.774 29.762 -0.085 0.000 1.839 198 H HN 0.534 nan 8.280 nan 0.000 0.557 199 K N 0.336 120.397 120.400 -0.564 0.000 2.063 199 K HA -0.169 4.151 4.320 0.000 0.000 0.208 199 K C 1.739 178.248 176.600 -0.150 0.000 1.048 199 K CA 2.439 58.520 56.287 -0.344 0.000 0.928 199 K CB -0.210 32.043 32.500 -0.411 0.000 0.713 199 K HN 0.718 nan 8.250 nan 0.000 0.442 200 T N -1.671 112.846 114.554 -0.061 0.000 2.653 200 T HA -0.151 4.199 4.350 0.000 0.000 0.268 200 T C 1.325 176.064 174.700 0.065 0.000 1.035 200 T CA 1.485 63.644 62.100 0.099 0.000 1.154 200 T CB -0.277 68.745 68.868 0.257 0.000 0.862 200 T HN 0.134 nan 8.240 nan 0.000 0.441 201 S N -0.531 115.207 115.700 0.064 0.000 2.638 201 S HA 0.503 4.973 4.470 0.000 0.000 0.302 201 S C 1.111 175.721 174.600 0.018 0.000 1.096 201 S CA -0.294 57.928 58.200 0.038 0.000 0.953 201 S CB 1.792 65.016 63.200 0.039 0.000 1.107 201 S HN 0.447 nan 8.310 nan 0.000 0.503 202 T N 1.205 115.765 114.554 0.010 0.000 2.896 202 T HA 0.121 4.471 4.350 0.000 0.000 0.263 202 T C 0.741 175.442 174.700 0.001 0.000 1.050 202 T CA 0.510 62.611 62.100 0.003 0.000 1.140 202 T CB -0.123 68.746 68.868 0.002 0.000 0.877 202 T HN 0.368 nan 8.240 nan 0.000 0.457 203 S N 2.171 117.873 115.700 0.003 0.000 2.541 203 S HA 0.485 4.955 4.470 0.000 0.000 0.283 203 S C -2.467 172.130 174.600 -0.005 0.000 1.196 203 S CA -1.242 56.956 58.200 -0.003 0.000 1.062 203 S CB 1.154 64.352 63.200 -0.004 0.000 1.009 203 S HN 0.125 nan 8.310 nan 0.000 0.502 204 P HA 0.230 nan 4.420 nan 0.000 0.271 204 P C -0.806 176.474 177.300 -0.034 0.000 1.218 204 P CA -0.207 62.877 63.100 -0.027 0.000 0.780 204 P CB 0.288 31.966 31.700 -0.037 0.000 0.901 205 I N 2.706 123.248 120.570 -0.047 0.000 2.379 205 I HA 0.123 4.293 4.170 0.000 0.000 0.290 205 I C 0.268 176.342 176.117 -0.071 0.000 1.063 205 I CA -0.569 60.700 61.300 -0.051 0.000 1.351 205 I CB 0.460 38.424 38.000 -0.060 0.000 1.410 205 I HN 0.088 nan 8.210 nan 0.000 0.505 206 V N 3.629 123.508 119.914 -0.059 0.000 2.384 206 V HA 0.598 4.718 4.120 0.000 0.000 0.287 206 V C -0.410 175.649 176.094 -0.058 0.000 1.020 206 V CA -0.784 61.475 62.300 -0.068 0.000 0.850 206 V CB 1.439 33.231 31.823 -0.052 0.000 0.987 206 V HN 0.545 nan 8.190 nan 0.000 0.436 207 K N 3.344 123.699 120.400 -0.075 0.000 2.292 207 K HA 0.845 5.166 4.320 0.000 0.000 0.257 207 K C -0.269 176.334 176.600 0.004 0.000 0.940 207 K CA 0.117 56.377 56.287 -0.045 0.000 0.811 207 K CB 2.074 34.529 32.500 -0.074 0.000 1.120 207 K HN 1.230 nan 8.250 nan 0.000 0.428 208 S N 1.541 117.278 115.700 0.063 0.000 2.656 208 S HA 0.855 5.325 4.470 0.000 0.000 0.273 208 S C -1.247 173.500 174.600 0.245 0.000 1.168 208 S CA -0.941 57.342 58.200 0.137 0.000 0.817 208 S CB 0.962 64.186 63.200 0.040 0.000 1.146 208 S HN 0.510 nan 8.310 nan 0.000 0.475 209 F N -1.062 118.944 119.950 0.093 0.000 2.713 209 F HA 0.791 5.318 4.527 0.000 0.000 0.311 209 F C -1.969 173.920 175.800 0.148 0.000 1.141 209 F CA -0.988 57.068 58.000 0.092 0.000 0.939 209 F CB 0.851 39.901 39.000 0.084 0.000 1.325 209 F HN 0.533 nan 8.300 nan 0.000 0.453 210 N N 1.860 120.575 118.700 0.025 0.000 2.342 210 N HA 0.384 5.124 4.740 0.000 0.000 0.293 210 N C -0.612 174.960 175.510 0.103 0.000 1.026 210 N CA -0.770 52.226 53.050 -0.090 0.000 0.857 210 N CB 2.366 40.839 38.487 -0.023 0.000 1.256 210 N HN 0.831 nan 8.380 nan 0.000 0.484 211 R N 0.000 120.528 120.500 0.047 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.212 56.100 0.187 0.000 0.921 211 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535