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 2fhg_1_A DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.004 0.000 1.055 8 S CA 0.000 58.202 58.200 0.003 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.249 nan 4.420 nan 0.000 0.219 9 P C 1.489 178.797 177.300 0.013 0.000 1.153 9 P CA 1.883 64.986 63.100 0.004 0.000 0.865 9 P CB 0.196 31.900 31.700 0.006 0.000 0.788 10 E N -0.836 119.375 120.200 0.018 0.000 2.016 10 E HA -0.217 4.133 4.350 0.000 0.000 0.190 10 E C 2.225 178.844 176.600 0.033 0.000 0.985 10 E CA 0.818 57.236 56.400 0.029 0.000 0.802 10 E CB -0.377 29.339 29.700 0.025 0.000 0.762 10 E HN 0.160 nan 8.360 nan 0.000 0.448 11 Q N -0.040 119.775 119.800 0.024 0.000 2.124 11 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 11 Q C 2.059 178.070 176.000 0.019 0.000 0.977 11 Q CA 1.195 57.012 55.803 0.023 0.000 0.850 11 Q CB -0.122 28.626 28.738 0.016 0.000 0.901 11 Q HN 0.354 nan 8.270 nan 0.000 0.429 12 A N 0.928 123.753 122.820 0.008 0.000 1.873 12 A HA -0.233 4.087 4.320 0.000 0.000 0.218 12 A C 2.010 179.587 177.584 -0.012 0.000 1.193 12 A CA 1.796 53.827 52.037 -0.010 0.000 0.629 12 A CB -0.539 18.448 19.000 -0.022 0.000 0.826 12 A HN 0.366 nan 8.150 nan 0.000 0.447 13 M N -1.080 118.527 119.600 0.012 0.000 2.213 13 M HA -0.095 4.385 4.480 0.000 0.000 0.263 13 M C 2.159 178.539 176.300 0.133 0.000 1.062 13 M CA 1.601 56.932 55.300 0.051 0.000 1.105 13 M CB -1.218 31.454 32.600 0.120 0.000 1.385 13 M HN 0.592 nan 8.290 nan 0.000 0.417 14 R N 0.545 121.105 120.500 0.102 0.000 2.081 14 R HA -0.134 4.206 4.340 0.000 0.000 0.235 14 R C 1.951 178.306 176.300 0.093 0.000 1.131 14 R CA 1.423 57.588 56.100 0.109 0.000 0.960 14 R CB -0.016 30.328 30.300 0.072 0.000 0.856 14 R HN 0.421 nan 8.270 nan 0.000 0.436 15 E N -0.105 120.125 120.200 0.050 0.000 2.085 15 E HA -0.216 4.134 4.350 0.000 0.000 0.194 15 E C 2.136 178.752 176.600 0.026 0.000 0.994 15 E CA 1.074 57.490 56.400 0.027 0.000 0.801 15 E CB 0.026 29.728 29.700 0.003 0.000 0.743 15 E HN 0.305 nan 8.360 nan 0.000 0.453 16 R N 0.615 121.124 120.500 0.014 0.000 2.082 16 R HA -0.087 4.254 4.340 0.000 0.000 0.234 16 R C 2.527 178.932 176.300 0.175 0.000 1.136 16 R CA 1.078 57.171 56.100 -0.011 0.000 0.935 16 R CB -1.172 28.934 30.300 -0.323 0.000 0.842 16 R HN 0.056 nan 8.270 nan 0.000 0.430 17 S N 1.407 117.343 115.700 0.392 0.000 2.389 17 S HA -0.212 4.259 4.470 0.000 0.000 0.229 17 S C 1.778 176.395 174.600 0.028 0.000 1.048 17 S CA 1.482 59.913 58.200 0.385 0.000 1.117 17 S CB -0.280 63.163 63.200 0.405 0.000 1.020 17 S HN 0.322 nan 8.310 nan 0.000 0.430 18 E N 0.839 121.074 120.200 0.059 0.000 2.045 18 E HA -0.233 4.117 4.350 0.000 0.000 0.212 18 E C 2.135 178.704 176.600 -0.051 0.000 1.039 18 E CA 1.463 57.865 56.400 0.004 0.000 0.860 18 E CB -0.777 28.936 29.700 0.022 0.000 0.776 18 E HN 0.466 nan 8.360 nan 0.000 0.467 19 L N 0.256 121.457 121.223 -0.036 0.000 2.021 19 L HA -0.287 4.053 4.340 0.000 0.000 0.215 19 L C 2.349 179.165 176.870 -0.090 0.000 1.074 19 L CA 2.220 57.034 54.840 -0.044 0.000 0.760 19 L CB -0.324 41.720 42.059 -0.024 0.000 0.889 19 L HN 0.152 nan 8.230 nan 0.000 0.433 20 A N -0.344 122.374 122.820 -0.170 0.000 1.841 20 A HA -0.237 4.083 4.320 0.000 0.000 0.214 20 A C 2.418 179.788 177.584 -0.356 0.000 1.195 20 A CA 1.581 53.436 52.037 -0.303 0.000 0.611 20 A CB -0.830 17.833 19.000 -0.561 0.000 0.835 20 A HN 0.469 nan 8.150 nan 0.000 0.443 21 R N 0.429 120.634 120.500 -0.492 0.000 2.133 21 R HA -0.206 4.134 4.340 0.000 0.000 0.247 21 R C 1.952 178.200 176.300 -0.088 0.000 1.151 21 R CA 2.243 58.204 56.100 -0.231 0.000 0.971 21 R CB -0.469 29.772 30.300 -0.098 0.000 0.866 21 R HN 0.636 nan 8.270 nan 0.000 0.447 22 K N -1.123 119.231 120.400 -0.077 0.000 1.985 22 K HA -0.083 4.237 4.320 0.000 0.000 0.210 22 K C 2.157 178.744 176.600 -0.022 0.000 1.047 22 K CA 1.407 57.675 56.287 -0.033 0.000 0.932 22 K CB -0.585 31.900 32.500 -0.026 0.000 0.716 22 K HN 0.358 nan 8.250 nan 0.000 0.439 23 G N 2.484 111.266 108.800 -0.030 0.000 2.513 23 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 23 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 23 G C 1.472 176.381 174.900 0.015 0.000 1.160 23 G CA 1.194 46.291 45.100 -0.005 0.000 0.767 23 G HN 0.107 nan 8.290 nan 0.000 0.571 24 I N 1.961 122.535 120.570 0.007 0.000 2.118 24 I HA -0.253 3.917 4.170 0.000 0.000 0.241 24 I C 3.283 179.421 176.117 0.034 0.000 1.070 24 I CA 1.598 62.919 61.300 0.034 0.000 1.327 24 I CB -1.638 36.386 38.000 0.040 0.000 1.034 24 I HN 0.290 nan 8.210 nan 0.000 0.405 25 A N 2.083 124.916 122.820 0.022 0.000 1.865 25 A HA -0.229 4.091 4.320 0.000 0.000 0.217 25 A C 2.411 180.011 177.584 0.026 0.000 1.191 25 A CA 2.117 54.169 52.037 0.024 0.000 0.623 25 A CB -0.840 18.171 19.000 0.018 0.000 0.826 25 A HN 0.587 nan 8.150 nan 0.000 0.444 26 R N -0.251 120.263 120.500 0.023 0.000 2.341 26 R HA 0.232 4.572 4.340 0.000 0.000 0.213 26 R C 0.815 177.137 176.300 0.037 0.000 1.082 26 R CA 0.737 56.853 56.100 0.026 0.000 1.017 26 R CB -0.581 29.731 30.300 0.020 0.000 0.860 26 R HN 0.406 nan 8.270 nan 0.000 0.473 27 A N 1.629 124.478 122.820 0.047 0.000 2.252 27 A HA 0.366 4.686 4.320 0.000 0.000 0.305 27 A C -0.382 177.236 177.584 0.057 0.000 1.097 27 A CA -0.834 51.242 52.037 0.066 0.000 0.849 27 A CB 0.635 19.690 19.000 0.092 0.000 1.142 27 A HN 0.270 nan 8.150 nan 0.000 0.499 28 K N 0.297 120.737 120.400 0.067 0.000 2.156 28 K HA 0.336 4.656 4.320 0.000 0.000 0.242 28 K C -0.271 176.354 176.600 0.041 0.000 1.033 28 K CA -0.023 56.297 56.287 0.054 0.000 0.878 28 K CB 0.198 32.737 32.500 0.065 0.000 1.057 28 K HN 0.522 nan 8.250 nan 0.000 0.505 29 S N 0.476 116.197 115.700 0.035 0.000 2.541 29 S HA 0.401 4.871 4.470 0.000 0.000 0.283 29 S C -0.579 174.037 174.600 0.027 0.000 1.196 29 S CA -0.914 57.303 58.200 0.029 0.000 1.062 29 S CB 1.343 64.561 63.200 0.030 0.000 1.009 29 S HN 0.303 nan 8.310 nan 0.000 0.502 30 V N 3.125 123.050 119.914 0.019 0.000 2.686 30 V HA 0.588 4.708 4.120 0.000 0.000 0.306 30 V C -0.831 175.292 176.094 0.047 0.000 1.065 30 V CA -0.612 61.703 62.300 0.024 0.000 0.894 30 V CB 1.946 33.754 31.823 -0.025 0.000 1.004 30 V HN 0.671 nan 8.190 nan 0.000 0.424 31 V N 2.928 122.888 119.914 0.078 0.000 2.760 31 V HA 0.949 5.070 4.120 0.000 0.000 0.309 31 V C -0.105 176.052 176.094 0.105 0.000 1.077 31 V CA -0.397 61.956 62.300 0.089 0.000 0.910 31 V CB 2.025 33.891 31.823 0.071 0.000 1.008 31 V HN 1.093 nan 8.190 nan 0.000 0.424 32 A N 4.656 127.524 122.820 0.080 0.000 2.435 32 A HA 1.055 5.375 4.320 0.000 0.000 0.304 32 A C -1.431 176.153 177.584 0.000 0.000 1.064 32 A CA -0.529 51.481 52.037 -0.046 0.000 0.727 32 A CB 1.850 20.743 19.000 -0.179 0.000 1.284 32 A HN 1.291 nan 8.150 nan 0.000 0.415 33 L N -1.574 119.637 121.223 -0.021 0.000 2.568 33 L HA 0.957 5.297 4.340 0.000 0.000 0.257 33 L C -0.162 176.797 176.870 0.150 0.000 1.024 33 L CA -0.974 53.941 54.840 0.125 0.000 0.854 33 L CB 1.109 43.297 42.059 0.216 0.000 1.460 33 L HN 1.079 nan 8.230 nan 0.000 0.409 34 A N 0.771 123.746 122.820 0.258 0.000 2.320 34 A HA 0.715 5.035 4.320 0.000 0.000 0.287 34 A C -0.874 176.893 177.584 0.305 0.000 1.181 34 A CA -0.182 51.999 52.037 0.239 0.000 0.831 34 A CB -0.197 18.943 19.000 0.232 0.000 1.102 34 A HN 1.069 nan 8.150 nan 0.000 0.513 35 Y N 0.053 120.394 120.300 0.068 0.000 2.693 35 Y HA 0.660 5.210 4.550 0.000 0.000 0.331 35 Y C 1.102 177.010 175.900 0.015 0.000 1.092 35 Y CA -0.436 57.675 58.100 0.018 0.000 1.131 35 Y CB 0.853 39.312 38.460 -0.002 0.000 1.318 35 Y HN 0.690 nan 8.280 nan 0.000 0.510 36 A N 1.090 123.872 122.820 -0.063 0.000 1.881 36 A HA -0.179 4.141 4.320 0.000 0.000 0.219 36 A C 1.932 179.288 177.584 -0.380 0.000 1.215 36 A CA 2.743 54.692 52.037 -0.146 0.000 0.648 36 A CB -1.827 17.196 19.000 0.038 0.000 0.832 36 A HN 1.294 nan 8.150 nan 0.000 0.455 37 G N -2.776 105.546 108.800 -0.797 0.000 3.042 37 G HA2 0.462 4.423 3.960 0.000 0.000 0.212 37 G HA3 0.462 4.423 3.960 0.000 0.000 0.212 37 G C 0.724 175.267 174.900 -0.595 0.000 1.166 37 G CA 0.857 45.634 45.100 -0.538 0.000 0.767 37 G HN 1.558 nan 8.290 nan 0.000 0.546 38 G N -1.236 107.026 108.800 -0.896 0.000 2.350 38 G HA2 0.211 4.171 3.960 0.000 0.000 0.085 38 G HA3 0.211 4.171 3.960 0.000 0.000 0.085 38 G C -1.493 173.279 174.900 -0.213 0.000 1.159 38 G CA 0.051 44.932 45.100 -0.365 0.000 1.146 38 G HN 0.594 nan 8.290 nan 0.000 0.449 39 V N 0.950 120.894 119.914 0.050 0.000 2.604 39 V HA 0.724 4.844 4.120 0.000 0.000 0.305 39 V C -0.582 175.569 176.094 0.094 0.000 1.043 39 V CA -0.572 61.762 62.300 0.057 0.000 0.888 39 V CB 1.573 33.319 31.823 -0.127 0.000 0.995 39 V HN 0.919 nan 8.190 nan 0.000 0.429 40 L N 4.671 125.904 121.223 0.017 0.000 2.282 40 L HA 0.680 5.021 4.340 0.000 0.000 0.288 40 L C -1.272 175.464 176.870 -0.223 0.000 1.033 40 L CA 0.255 55.063 54.840 -0.052 0.000 0.807 40 L CB 0.929 42.938 42.059 -0.083 0.000 1.209 40 L HN 0.467 nan 8.230 nan 0.000 0.423 41 F N 5.106 125.132 119.950 0.127 0.000 2.388 41 F HA 0.642 5.169 4.527 0.000 0.000 0.358 41 F C -0.305 175.538 175.800 0.073 0.000 1.122 41 F CA -0.566 57.501 58.000 0.112 0.000 1.056 41 F CB 1.792 40.893 39.000 0.168 0.000 1.155 41 F HN 0.124 nan 8.300 nan 0.000 0.461 42 V N 2.920 122.967 119.914 0.221 0.000 2.668 42 V HA 0.884 5.005 4.120 0.000 0.000 0.304 42 V C -0.773 175.388 176.094 0.111 0.000 1.071 42 V CA -0.838 61.540 62.300 0.131 0.000 0.894 42 V CB 1.670 33.533 31.823 0.066 0.000 1.008 42 V HN 0.876 nan 8.190 nan 0.000 0.425 43 A N 3.577 126.453 122.820 0.093 0.000 2.520 43 A HA 0.788 5.108 4.320 0.000 0.000 0.298 43 A C -0.576 177.044 177.584 0.061 0.000 1.051 43 A CA -0.762 51.316 52.037 0.069 0.000 0.690 43 A CB 1.430 20.467 19.000 0.061 0.000 1.281 43 A HN 0.957 nan 8.150 nan 0.000 0.402 44 E N 1.016 121.246 120.200 0.050 0.000 2.344 44 E HA 0.417 4.767 4.350 0.000 0.000 0.270 44 E C -0.578 176.055 176.600 0.056 0.000 1.021 44 E CA -0.309 56.118 56.400 0.046 0.000 0.887 44 E CB 0.671 30.393 29.700 0.036 0.000 0.997 44 E HN 0.466 nan 8.360 nan 0.000 0.429 45 N N 3.888 122.620 118.700 0.054 0.000 2.655 45 N HA 0.151 4.891 4.740 0.000 0.000 0.277 45 N C -2.314 173.220 175.510 0.041 0.000 1.177 45 N CA -1.666 51.420 53.050 0.060 0.000 0.882 45 N CB 1.629 40.167 38.487 0.084 0.000 1.481 45 N HN 0.213 nan 8.380 nan 0.000 0.547 46 P HA -0.056 nan 4.420 nan 0.000 0.219 46 P C 0.476 177.782 177.300 0.010 0.000 1.150 46 P CA 0.521 63.631 63.100 0.017 0.000 0.814 46 P CB 0.167 31.874 31.700 0.011 0.000 0.787 47 S N 0.310 116.013 115.700 0.005 0.000 2.566 47 S HA -0.002 4.468 4.470 0.000 0.000 0.280 47 S C 1.494 176.096 174.600 0.003 0.000 1.343 47 S CA -0.234 57.959 58.200 -0.012 0.000 1.036 47 S CB 0.507 63.681 63.200 -0.043 0.000 0.866 47 S HN 0.176 nan 8.310 nan 0.000 0.526 48 R N 1.417 121.914 120.500 -0.004 0.000 2.237 48 R HA 0.190 4.530 4.340 0.000 0.000 0.195 48 R C 1.744 178.053 176.300 0.015 0.000 0.956 48 R CA 0.846 56.951 56.100 0.008 0.000 1.029 48 R CB -0.301 30.000 30.300 0.003 0.000 0.972 48 R HN 0.597 nan 8.270 nan 0.000 0.493 49 S N 0.800 116.499 115.700 -0.001 0.000 2.599 49 S HA 0.255 4.725 4.470 0.000 0.000 0.236 49 S C 0.719 175.329 174.600 0.017 0.000 1.077 49 S CA -0.574 57.630 58.200 0.008 0.000 0.906 49 S CB -0.010 63.181 63.200 -0.014 0.000 0.804 49 S HN 0.085 nan 8.310 nan 0.000 0.497 50 L N 2.943 124.132 121.223 -0.058 0.000 2.433 50 L HA 0.362 4.703 4.340 0.000 0.000 0.284 50 L C -0.281 176.681 176.870 0.154 0.000 1.120 50 L CA -0.078 54.688 54.840 -0.125 0.000 0.879 50 L CB -0.003 41.726 42.059 -0.549 0.000 1.232 50 L HN 0.276 nan 8.230 nan 0.000 0.454 51 Q N 2.755 122.765 119.800 0.351 0.000 2.241 51 Q HA 0.257 4.597 4.340 0.000 0.000 0.254 51 Q C 0.164 176.477 176.000 0.521 0.000 0.917 51 Q CA -0.490 55.524 55.803 0.352 0.000 0.919 51 Q CB 2.071 30.969 28.738 0.267 0.000 1.237 51 Q HN 0.437 nan 8.270 nan 0.000 0.434 52 K N 1.462 122.087 120.400 0.375 0.000 2.358 52 K HA 0.272 4.592 4.320 0.000 0.000 0.197 52 K C -0.094 176.560 176.600 0.091 0.000 1.025 52 K CA 0.349 56.788 56.287 0.254 0.000 1.104 52 K CB 0.613 33.163 32.500 0.084 0.000 0.855 52 K HN 0.447 nan 8.250 nan 0.000 0.531 53 I N 0.078 120.738 120.570 0.150 0.000 2.545 53 I HA 0.236 4.406 4.170 0.000 0.000 0.292 53 I C -0.659 175.557 176.117 0.165 0.000 1.040 53 I CA -0.727 60.607 61.300 0.056 0.000 1.068 53 I CB 2.244 40.267 38.000 0.039 0.000 1.251 53 I HN -0.169 nan 8.210 nan 0.000 0.424 54 S N 3.498 119.222 115.700 0.039 0.000 2.565 54 S HA 0.299 4.769 4.470 0.000 0.000 0.269 54 S C -1.199 173.028 174.600 -0.621 0.000 1.153 54 S CA -0.679 57.473 58.200 -0.079 0.000 0.835 54 S CB 1.744 64.950 63.200 0.010 0.000 1.122 54 S HN 0.682 nan 8.310 nan 0.000 0.462 55 E N 1.973 121.614 120.200 -0.931 0.000 2.383 55 E HA 0.332 4.682 4.350 0.000 0.000 0.264 55 E C 0.077 176.498 176.600 -0.298 0.000 1.050 55 E CA -0.187 55.674 56.400 -0.898 0.000 0.896 55 E CB 0.524 29.894 29.700 -0.550 0.000 0.982 55 E HN 0.615 nan 8.360 nan 0.000 0.424 56 L N 2.672 123.812 121.223 -0.138 0.000 2.670 56 L HA 0.278 4.618 4.340 0.000 0.000 0.177 56 L C 0.008 176.965 176.870 0.146 0.000 1.181 56 L CA -0.197 54.663 54.840 0.034 0.000 0.856 56 L CB 0.242 42.380 42.059 0.133 0.000 1.205 56 L HN 0.558 nan 8.230 nan 0.000 0.506 57 Y N 0.085 120.375 120.300 -0.016 0.000 2.634 57 Y HA 0.190 4.741 4.550 0.000 0.000 0.340 57 Y C 0.567 176.470 175.900 0.004 0.000 1.058 57 Y CA -1.184 56.912 58.100 -0.006 0.000 1.081 57 Y CB 1.169 39.631 38.460 0.003 0.000 1.295 57 Y HN 0.089 nan 8.280 nan 0.000 0.487 58 D N 0.632 120.796 120.400 -0.394 0.000 2.973 58 D HA -0.273 4.367 4.640 0.000 0.000 0.203 58 D C 0.797 177.082 176.300 -0.025 0.000 1.096 58 D CA 2.122 55.990 54.000 -0.221 0.000 0.876 58 D CB 0.095 40.724 40.800 -0.284 0.000 0.979 58 D HN 0.406 nan 8.370 nan 0.000 0.495 59 R N -0.582 119.949 120.500 0.052 0.000 2.613 59 R HA 0.362 4.702 4.340 0.000 0.000 0.361 59 R C -0.343 176.066 176.300 0.181 0.000 1.072 59 R CA -0.191 55.977 56.100 0.113 0.000 1.089 59 R CB 0.852 31.212 30.300 0.099 0.000 1.343 59 R HN 0.135 nan 8.270 nan 0.000 0.571 60 V N -0.294 119.728 119.914 0.180 0.000 2.623 60 V HA 0.811 4.931 4.120 0.000 0.000 0.304 60 V C -0.700 175.479 176.094 0.143 0.000 1.054 60 V CA -0.656 61.767 62.300 0.206 0.000 0.882 60 V CB 1.909 33.870 31.823 0.230 0.000 1.002 60 V HN 0.339 nan 8.190 nan 0.000 0.424 61 G N 4.583 113.499 108.800 0.194 0.000 2.432 61 G HA2 0.688 4.648 3.960 0.000 0.000 0.331 61 G HA3 0.688 4.648 3.960 0.000 0.000 0.331 61 G C -1.654 173.255 174.900 0.014 0.000 1.170 61 G CA -0.646 44.468 45.100 0.024 0.000 0.943 61 G HN 0.827 nan 8.290 nan 0.000 0.483 62 F N 1.383 121.103 119.950 -0.383 0.000 2.507 62 F HA 0.752 5.279 4.527 -0.000 0.000 0.325 62 F C -0.174 175.328 175.800 -0.497 0.000 1.116 62 F CA -0.900 56.922 58.000 -0.297 0.000 0.930 62 F CB 2.054 40.954 39.000 -0.166 0.000 1.146 62 F HN 0.710 nan 8.300 nan 0.000 0.447 63 A N 4.506 126.735 122.820 -0.985 0.000 2.459 63 A HA 0.935 5.255 4.320 0.000 0.000 0.296 63 A C -1.736 175.301 177.584 -0.911 0.000 1.039 63 A CA -0.097 51.483 52.037 -0.762 0.000 0.698 63 A CB 1.102 19.867 19.000 -0.392 0.000 1.261 63 A HN 1.550 nan 8.150 nan 0.000 0.405 64 A N 0.734 123.049 122.820 -0.841 0.000 2.556 64 A HA 0.999 5.319 4.320 0.000 0.000 0.294 64 A C -0.408 176.689 177.584 -0.812 0.000 1.091 64 A CA -0.027 51.530 52.037 -0.800 0.000 0.704 64 A CB 1.483 19.986 19.000 -0.829 0.000 1.300 64 A HN 2.536 nan 8.150 nan 0.000 0.406 65 A N -0.121 122.398 122.820 -0.500 0.000 2.401 65 A HA 1.016 5.336 4.320 0.000 0.000 0.310 65 A C 0.303 177.854 177.584 -0.054 0.000 1.075 65 A CA 0.171 52.039 52.037 -0.281 0.000 0.746 65 A CB 1.349 20.282 19.000 -0.110 0.000 1.277 65 A HN 2.834 nan 8.150 nan 0.000 0.425 66 G N 0.451 109.353 108.800 0.169 0.000 2.291 66 G HA2 0.184 4.144 3.960 0.000 0.000 0.249 66 G HA3 0.184 4.144 3.960 0.000 0.000 0.249 66 G C -0.728 174.402 174.900 0.383 0.000 1.340 66 G CA -0.404 44.854 45.100 0.264 0.000 1.017 66 G HN 0.818 nan 8.290 nan 0.000 0.470 67 K N 0.580 121.128 120.400 0.247 0.000 2.378 67 K HA 0.366 4.687 4.320 0.000 0.000 0.288 67 K C 1.202 177.787 176.600 -0.025 0.000 1.057 67 K CA -0.245 56.112 56.287 0.116 0.000 0.971 67 K CB 0.162 32.661 32.500 -0.003 0.000 0.975 67 K HN 0.419 nan 8.250 nan 0.000 0.475 68 F N 5.621 125.421 119.950 -0.250 0.000 2.025 68 F HA -0.359 4.168 4.527 0.000 0.000 0.297 68 F C 2.112 177.423 175.800 -0.816 0.000 1.132 68 F CA 2.410 59.919 58.000 -0.817 0.000 1.191 68 F CB -0.211 38.563 39.000 -0.377 0.000 0.963 68 F HN 0.780 nan 8.300 nan 0.000 0.481 69 N N 0.408 118.962 118.700 -0.244 0.000 2.334 69 N HA -0.241 4.500 4.740 0.000 0.000 0.187 69 N C 1.303 176.604 175.510 -0.348 0.000 1.016 69 N CA 1.924 54.827 53.050 -0.245 0.000 0.879 69 N CB -0.726 37.721 38.487 -0.067 0.000 0.965 69 N HN 0.600 nan 8.380 nan 0.000 0.438 70 E N 0.054 120.013 120.200 -0.401 0.000 2.060 70 E HA -0.055 4.295 4.350 0.000 0.000 0.189 70 E C 1.774 178.364 176.600 -0.017 0.000 0.974 70 E CA 0.947 57.126 56.400 -0.368 0.000 0.808 70 E CB -0.303 29.012 29.700 -0.642 0.000 0.768 70 E HN 0.572 nan 8.360 nan 0.000 0.453 71 F N 1.369 121.304 119.950 -0.025 0.000 2.367 71 F HA 0.076 4.602 4.527 -0.000 0.000 0.298 71 F C 1.651 177.403 175.800 -0.081 0.000 1.094 71 F CA 0.913 58.946 58.000 0.055 0.000 1.409 71 F CB -0.549 38.510 39.000 0.098 0.000 1.064 71 F HN -0.132 nan 8.300 nan 0.000 0.528 72 D N 0.646 120.654 120.400 -0.654 0.000 2.144 72 D HA -0.231 4.409 4.640 0.000 0.000 0.199 72 D C 2.150 178.306 176.300 -0.239 0.000 0.984 72 D CA 1.395 55.064 54.000 -0.551 0.000 0.834 72 D CB -0.413 39.776 40.800 -1.019 0.000 0.955 72 D HN 0.256 nan 8.370 nan 0.000 0.465 73 N N 0.178 118.784 118.700 -0.156 0.000 2.018 73 N HA -0.167 4.573 4.740 0.000 0.000 0.196 73 N C 2.067 177.608 175.510 0.051 0.000 1.043 73 N CA 1.210 54.255 53.050 -0.008 0.000 0.856 73 N CB -0.366 38.177 38.487 0.093 0.000 1.042 73 N HN 0.284 nan 8.380 nan 0.000 0.423 74 L N 0.938 122.252 121.223 0.153 0.000 2.079 74 L HA -0.139 4.201 4.340 0.000 0.000 0.210 74 L C 2.847 179.807 176.870 0.150 0.000 1.081 74 L CA 0.979 55.973 54.840 0.256 0.000 0.752 74 L CB -0.452 41.832 42.059 0.376 0.000 0.896 74 L HN 0.248 nan 8.230 nan 0.000 0.433 75 R N 0.433 120.819 120.500 -0.189 0.000 2.094 75 R HA -0.207 4.133 4.340 0.000 0.000 0.239 75 R C 2.515 178.648 176.300 -0.279 0.000 1.137 75 R CA 1.779 57.471 56.100 -0.679 0.000 0.943 75 R CB -0.107 29.741 30.300 -0.754 0.000 0.850 75 R HN 0.301 nan 8.270 nan 0.000 0.433 76 R N -0.738 119.675 120.500 -0.145 0.000 2.082 76 R HA -0.105 4.236 4.340 0.000 0.000 0.234 76 R C 2.476 178.760 176.300 -0.028 0.000 1.136 76 R CA 1.466 57.523 56.100 -0.071 0.000 0.935 76 R CB -0.919 29.355 30.300 -0.044 0.000 0.842 76 R HN 0.426 nan 8.270 nan 0.000 0.430 77 G N 0.415 109.215 108.800 -0.001 0.000 2.547 77 G HA2 -0.325 3.635 3.960 0.000 0.000 0.221 77 G HA3 -0.325 3.635 3.960 0.000 0.000 0.221 77 G C 1.490 176.385 174.900 -0.008 0.000 1.140 77 G CA 1.300 46.402 45.100 0.003 0.000 0.760 77 G HN 0.501 nan 8.290 nan 0.000 0.583 78 G N 1.109 109.904 108.800 -0.008 0.000 2.511 78 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 78 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 78 G C 1.778 176.712 174.900 0.056 0.000 1.218 78 G CA 0.932 46.028 45.100 -0.006 0.000 0.788 78 G HN 0.446 nan 8.290 nan 0.000 0.560 79 I N 0.171 120.754 120.570 0.022 0.000 2.194 79 I HA -0.249 3.921 4.170 0.000 0.000 0.246 79 I C 3.036 179.170 176.117 0.027 0.000 1.093 79 I CA 1.141 62.457 61.300 0.028 0.000 1.355 79 I CB -0.324 37.673 38.000 -0.005 0.000 1.046 79 I HN 0.158 nan 8.210 nan 0.000 0.413 80 Q N 0.495 120.309 119.800 0.024 0.000 1.985 80 Q HA -0.265 4.075 4.340 0.000 0.000 0.207 80 Q C 2.215 178.240 176.000 0.041 0.000 0.996 80 Q CA 2.189 58.010 55.803 0.029 0.000 0.851 80 Q CB -0.726 28.031 28.738 0.033 0.000 0.921 80 Q HN 0.497 nan 8.270 nan 0.000 0.418 81 F N 0.749 120.649 119.950 -0.084 0.000 2.069 81 F HA -0.199 4.328 4.527 0.001 0.000 0.298 81 F C 2.081 177.813 175.800 -0.113 0.000 1.113 81 F CA 1.581 59.520 58.000 -0.102 0.000 1.214 81 F CB -0.742 38.167 39.000 -0.152 0.000 0.978 81 F HN 0.086 nan 8.300 nan 0.000 0.474 82 A N 0.566 123.206 122.820 -0.301 0.000 1.842 82 A HA -0.265 4.055 4.320 0.000 0.000 0.217 82 A C 2.159 179.440 177.584 -0.506 0.000 1.206 82 A CA 2.136 53.871 52.037 -0.503 0.000 0.630 82 A CB -1.444 17.433 19.000 -0.205 0.000 0.839 82 A HN 0.492 nan 8.150 nan 0.000 0.447 83 D N -0.790 119.525 120.400 -0.142 0.000 2.192 83 D HA -0.172 4.468 4.640 0.000 0.000 0.189 83 D C 2.069 178.333 176.300 -0.060 0.000 1.007 83 D CA 2.205 56.221 54.000 0.028 0.000 0.859 83 D CB -0.749 40.088 40.800 0.061 0.000 0.936 83 D HN 0.480 nan 8.370 nan 0.000 0.447 84 T N 1.037 115.518 114.554 -0.121 0.000 2.622 84 T HA -0.179 4.171 4.350 0.000 0.000 0.266 84 T C 1.972 176.574 174.700 -0.163 0.000 1.047 84 T CA 0.916 62.961 62.100 -0.093 0.000 1.159 84 T CB -0.072 68.738 68.868 -0.096 0.000 0.863 84 T HN 0.044 nan 8.240 nan 0.000 0.422 85 R N 0.756 121.032 120.500 -0.372 0.000 2.103 85 R HA -0.087 4.253 4.340 0.000 0.000 0.242 85 R C 2.714 178.907 176.300 -0.178 0.000 1.142 85 R CA 1.868 57.759 56.100 -0.349 0.000 0.960 85 R CB -1.217 28.659 30.300 -0.707 0.000 0.858 85 R HN 0.531 nan 8.270 nan 0.000 0.439 86 G N -1.167 107.491 108.800 -0.237 0.000 2.443 86 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 86 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 86 G C 1.331 176.292 174.900 0.102 0.000 1.131 86 G CA 0.465 45.540 45.100 -0.042 0.000 0.775 86 G HN 0.393 nan 8.290 nan 0.000 0.547 87 Y N 1.748 122.005 120.300 -0.072 0.000 2.314 87 Y HA 0.319 4.869 4.550 0.000 0.000 0.294 87 Y C 2.751 178.567 175.900 -0.139 0.000 1.119 87 Y CA 0.436 58.495 58.100 -0.068 0.000 1.179 87 Y CB -0.387 38.034 38.460 -0.065 0.000 1.025 87 Y HN 0.218 nan 8.280 nan 0.000 0.541 88 A N -0.530 122.110 122.820 -0.300 0.000 1.877 88 A HA -0.137 4.183 4.320 0.000 0.000 0.216 88 A C 1.444 178.614 177.584 -0.689 0.000 1.186 88 A CA 2.158 53.820 52.037 -0.625 0.000 0.620 88 A CB -0.876 17.646 19.000 -0.796 0.000 0.822 88 A HN 0.535 nan 8.150 nan 0.000 0.443 89 Y N -2.131 118.101 120.300 -0.113 0.000 2.893 89 Y HA 0.499 5.049 4.550 0.000 0.000 0.195 89 Y C 0.454 176.328 175.900 -0.044 0.000 0.964 89 Y CA -0.055 57.998 58.100 -0.079 0.000 1.596 89 Y CB 0.057 38.478 38.460 -0.064 0.000 1.247 89 Y HN 0.310 nan 8.280 nan 0.000 0.464 90 D N -2.031 118.477 120.400 0.180 0.000 2.648 90 D HA 0.295 4.936 4.640 0.000 0.000 0.244 90 D C 0.282 176.674 176.300 0.152 0.000 1.244 90 D CA -0.552 53.527 54.000 0.132 0.000 0.772 90 D CB 1.213 42.082 40.800 0.115 0.000 1.379 90 D HN 0.042 nan 8.370 nan 0.000 0.428 91 R N 0.968 121.589 120.500 0.202 0.000 2.133 91 R HA -0.217 4.124 4.340 0.000 0.000 0.245 91 R C 1.505 177.971 176.300 0.276 0.000 1.137 91 R CA 1.229 57.528 56.100 0.331 0.000 0.947 91 R CB -0.348 30.089 30.300 0.228 0.000 0.865 91 R HN 0.307 nan 8.270 nan 0.000 0.437 92 R N 0.893 121.519 120.500 0.210 0.000 2.341 92 R HA -0.084 4.257 4.340 0.000 0.000 0.213 92 R C 0.243 176.669 176.300 0.209 0.000 1.082 92 R CA 1.103 57.364 56.100 0.269 0.000 1.017 92 R CB 0.020 30.472 30.300 0.253 0.000 0.860 92 R HN 0.289 nan 8.270 nan 0.000 0.473 93 D N -1.319 119.156 120.400 0.125 0.000 2.402 93 D HA 0.077 4.717 4.640 0.000 0.000 0.216 93 D C -0.520 175.776 176.300 -0.007 0.000 1.128 93 D CA 0.032 54.059 54.000 0.045 0.000 0.833 93 D CB 0.553 41.359 40.800 0.010 0.000 0.971 93 D HN -0.120 nan 8.370 nan 0.000 0.503 94 V N 1.090 120.999 119.914 -0.009 0.000 2.481 94 V HA 0.358 4.478 4.120 0.000 0.000 0.286 94 V C 1.424 177.557 176.094 0.065 0.000 1.042 94 V CA -0.035 62.216 62.300 -0.081 0.000 0.928 94 V CB 1.746 33.371 31.823 -0.329 0.000 0.986 94 V HN 0.244 nan 8.190 nan 0.000 0.462 95 T N -0.705 113.892 114.554 0.071 0.000 2.969 95 T HA 0.307 4.657 4.350 0.000 0.000 0.258 95 T C 1.466 176.251 174.700 0.140 0.000 0.962 95 T CA 1.140 63.309 62.100 0.116 0.000 0.903 95 T CB 0.634 69.549 68.868 0.078 0.000 1.177 95 T HN 1.467 nan 8.240 nan 0.000 0.511 96 G N 2.537 111.410 108.800 0.122 0.000 2.562 96 G HA2 -0.428 3.532 3.960 0.000 0.000 0.241 96 G HA3 -0.428 3.532 3.960 0.000 0.000 0.241 96 G C 1.308 176.191 174.900 -0.028 0.000 1.120 96 G CA 0.765 45.946 45.100 0.135 0.000 0.673 96 G HN 0.611 nan 8.290 nan 0.000 0.519 97 R N 1.033 121.489 120.500 -0.073 0.000 2.105 97 R HA -0.080 4.260 4.340 0.000 0.000 0.239 97 R C 2.568 178.732 176.300 -0.227 0.000 1.135 97 R CA 2.553 58.440 56.100 -0.356 0.000 0.967 97 R CB -0.609 29.644 30.300 -0.079 0.000 0.861 97 R HN 0.736 nan 8.270 nan 0.000 0.442 98 Q N -0.057 119.705 119.800 -0.063 0.000 2.002 98 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 98 Q C 2.275 178.250 176.000 -0.041 0.000 0.988 98 Q CA 1.786 57.586 55.803 -0.005 0.000 0.843 98 Q CB -0.195 28.621 28.738 0.130 0.000 0.908 98 Q HN 0.186 nan 8.270 nan 0.000 0.420 99 L N 0.518 121.759 121.223 0.031 0.000 2.081 99 L HA -0.241 4.099 4.340 0.000 0.000 0.212 99 L C 2.332 179.179 176.870 -0.039 0.000 1.080 99 L CA 1.763 56.585 54.840 -0.030 0.000 0.754 99 L CB -0.906 41.229 42.059 0.127 0.000 0.893 99 L HN 0.206 nan 8.230 nan 0.000 0.433 100 A N -0.293 122.492 122.820 -0.059 0.000 1.865 100 A HA -0.258 4.062 4.320 0.000 0.000 0.217 100 A C 2.237 179.763 177.584 -0.096 0.000 1.191 100 A CA 2.055 54.038 52.037 -0.089 0.000 0.623 100 A CB -0.709 18.017 19.000 -0.457 0.000 0.826 100 A HN 0.497 nan 8.150 nan 0.000 0.444 101 N N 0.118 118.719 118.700 -0.165 0.000 2.061 101 N HA -0.156 4.584 4.740 0.000 0.000 0.193 101 N C 1.823 177.227 175.510 -0.177 0.000 1.030 101 N CA 1.823 54.783 53.050 -0.151 0.000 0.856 101 N CB -0.578 37.819 38.487 -0.151 0.000 1.023 101 N HN 0.295 nan 8.380 nan 0.000 0.424 102 V N 0.841 120.585 119.914 -0.283 0.000 2.237 102 V HA -0.248 3.872 4.120 0.000 0.000 0.245 102 V C 1.947 177.872 176.094 -0.281 0.000 1.046 102 V CA 1.542 63.590 62.300 -0.421 0.000 1.007 102 V CB -0.959 30.407 31.823 -0.763 0.000 0.638 102 V HN 0.181 nan 8.190 nan 0.000 0.445 103 Y N 0.926 121.148 120.300 -0.130 0.000 2.114 103 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 103 Y C 2.587 178.438 175.900 -0.081 0.000 1.165 103 Y CA 1.463 59.522 58.100 -0.069 0.000 1.148 103 Y CB -1.300 37.159 38.460 -0.002 0.000 0.972 103 Y HN 0.198 nan 8.280 nan 0.000 0.504 104 A N -0.515 122.341 122.820 0.061 0.000 1.908 104 A HA -0.299 4.021 4.320 0.000 0.000 0.218 104 A C 2.168 179.727 177.584 -0.042 0.000 1.181 104 A CA 2.007 54.036 52.037 -0.013 0.000 0.627 104 A CB -0.800 18.174 19.000 -0.044 0.000 0.818 104 A HN 0.423 nan 8.150 nan 0.000 0.445 105 Q N -0.527 119.230 119.800 -0.072 0.000 2.020 105 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 105 Q C 2.213 178.172 176.000 -0.068 0.000 0.982 105 Q CA 2.571 58.325 55.803 -0.081 0.000 0.838 105 Q CB -0.872 27.792 28.738 -0.123 0.000 0.899 105 Q HN 0.640 nan 8.270 nan 0.000 0.423 106 T N 0.857 115.363 114.554 -0.079 0.000 2.595 106 T HA -0.162 4.188 4.350 0.000 0.000 0.264 106 T C 1.797 176.457 174.700 -0.067 0.000 1.058 106 T CA 1.577 63.631 62.100 -0.078 0.000 1.166 106 T CB -0.524 68.301 68.868 -0.072 0.000 0.863 106 T HN 0.210 nan 8.240 nan 0.000 0.415 107 L N 0.726 121.929 121.223 -0.033 0.000 2.042 107 L HA -0.092 4.248 4.340 0.000 0.000 0.210 107 L C 3.013 179.900 176.870 0.028 0.000 1.076 107 L CA 1.418 56.246 54.840 -0.019 0.000 0.749 107 L CB -1.171 40.900 42.059 0.019 0.000 0.893 107 L HN 0.411 nan 8.230 nan 0.000 0.432 108 G N -0.510 108.292 108.800 0.003 0.000 2.491 108 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 108 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 108 G C 1.538 176.484 174.900 0.077 0.000 1.180 108 G CA 1.474 46.591 45.100 0.027 0.000 0.774 108 G HN 0.323 nan 8.290 nan 0.000 0.562 109 T N 1.440 116.009 114.554 0.024 0.000 2.652 109 T HA -0.102 4.248 4.350 0.000 0.000 0.267 109 T C 2.385 177.107 174.700 0.036 0.000 1.039 109 T CA 1.220 63.331 62.100 0.019 0.000 1.153 109 T CB -0.252 68.604 68.868 -0.020 0.000 0.863 109 T HN 0.252 nan 8.240 nan 0.000 0.428 110 I N 0.410 120.986 120.570 0.010 0.000 2.113 110 I HA -0.226 3.945 4.170 0.000 0.000 0.242 110 I C 2.130 178.315 176.117 0.113 0.000 1.064 110 I CA 1.606 62.912 61.300 0.010 0.000 1.320 110 I CB -0.456 37.470 38.000 -0.124 0.000 1.028 110 I HN 0.127 nan 8.210 nan 0.000 0.406 111 F N 1.220 121.187 119.950 0.028 0.000 2.346 111 F HA -0.243 4.285 4.527 0.002 0.000 0.301 111 F C 2.144 177.975 175.800 0.052 0.000 1.070 111 F CA 1.807 59.851 58.000 0.073 0.000 1.407 111 F CB -0.241 38.812 39.000 0.088 0.000 1.072 111 F HN 0.044 nan 8.300 nan 0.000 0.543 112 T N -1.764 112.820 114.554 0.051 0.000 3.111 112 T HA 0.027 4.377 4.350 0.000 0.000 0.236 112 T C 1.516 176.196 174.700 -0.034 0.000 0.984 112 T CA 0.611 62.702 62.100 -0.015 0.000 1.195 112 T CB -0.062 68.833 68.868 0.044 0.000 0.929 112 T HN -0.029 nan 8.240 nan 0.000 0.431 113 E N 1.379 121.576 120.200 -0.005 0.000 2.033 113 E HA 0.087 4.437 4.350 0.000 0.000 0.189 113 E C 0.899 177.496 176.600 -0.005 0.000 0.979 113 E CA 0.674 57.070 56.400 -0.006 0.000 0.802 113 E CB -0.092 29.607 29.700 -0.001 0.000 0.763 113 E HN 0.351 nan 8.360 nan 0.000 0.449 114 Q N 0.077 119.884 119.800 0.011 0.000 2.386 114 Q HA 0.068 4.408 4.340 0.000 0.000 0.282 114 Q C 1.025 177.033 176.000 0.014 0.000 1.050 114 Q CA 0.502 56.325 55.803 0.035 0.000 0.918 114 Q CB 0.948 29.740 28.738 0.090 0.000 1.266 114 Q HN 0.237 nan 8.270 nan 0.000 0.423 115 A N 3.521 126.352 122.820 0.019 0.000 1.841 115 A HA -0.143 4.177 4.320 0.000 0.000 0.216 115 A C 0.995 178.573 177.584 -0.009 0.000 1.199 115 A CA 1.516 53.552 52.037 -0.002 0.000 0.621 115 A CB -0.007 18.996 19.000 0.005 0.000 0.835 115 A HN 0.560 nan 8.150 nan 0.000 0.445 116 K N 0.876 121.291 120.400 0.024 0.000 2.235 116 K HA 0.362 4.682 4.320 0.000 0.000 0.266 116 K C -3.078 173.584 176.600 0.102 0.000 0.980 116 K CA -2.331 53.973 56.287 0.030 0.000 0.849 116 K CB 1.493 34.007 32.500 0.022 0.000 1.098 116 K HN 0.121 nan 8.250 nan 0.000 0.445 117 P HA 0.065 nan 4.420 nan 0.000 0.274 117 P C -0.649 176.862 177.300 0.352 0.000 1.231 117 P CA -0.280 62.979 63.100 0.265 0.000 0.790 117 P CB 0.272 32.172 31.700 0.333 0.000 0.951 118 Y N 0.649 121.055 120.300 0.177 0.000 2.717 118 Y HA -0.034 4.516 4.550 -0.000 0.000 0.330 118 Y C 1.430 177.417 175.900 0.145 0.000 1.217 118 Y CA 0.436 58.624 58.100 0.146 0.000 1.506 118 Y CB -0.196 38.356 38.460 0.154 0.000 1.268 118 Y HN 0.386 nan 8.280 nan 0.000 0.561 119 E N 3.400 123.691 120.200 0.151 0.000 2.028 119 E HA 0.350 4.700 4.350 0.000 0.000 0.275 119 E C -0.853 175.843 176.600 0.159 0.000 1.171 119 E CA -0.321 56.140 56.400 0.101 0.000 1.186 119 E CB -0.032 29.689 29.700 0.034 0.000 1.256 119 E HN 0.403 nan 8.360 nan 0.000 0.474 120 V N -1.514 118.536 119.914 0.226 0.000 3.188 120 V HA 0.603 4.723 4.120 0.000 0.000 0.305 120 V C -0.820 175.375 176.094 0.168 0.000 1.232 120 V CA -1.131 61.299 62.300 0.216 0.000 1.043 120 V CB 2.417 34.417 31.823 0.295 0.000 1.068 120 V HN 0.280 nan 8.190 nan 0.000 0.439 121 E N 0.755 120.993 120.200 0.063 0.000 2.308 121 E HA 0.741 5.091 4.350 0.000 0.000 0.275 121 E C -2.124 174.401 176.600 -0.124 0.000 0.890 121 E CA -0.648 55.754 56.400 0.004 0.000 0.754 121 E CB 2.261 31.973 29.700 0.020 0.000 1.207 121 E HN 0.727 nan 8.360 nan 0.000 0.426 122 L N 2.346 123.470 121.223 -0.165 0.000 2.323 122 L HA 0.652 4.992 4.340 0.000 0.000 0.265 122 L C -1.164 175.548 176.870 -0.264 0.000 1.012 122 L CA -0.734 53.908 54.840 -0.331 0.000 0.820 122 L CB 2.079 43.903 42.059 -0.392 0.000 1.334 122 L HN 0.691 nan 8.230 nan 0.000 0.427 123 C N 2.068 121.151 119.300 -0.362 0.000 2.505 123 C HA 0.799 5.260 4.460 0.000 0.000 0.342 123 C C -1.044 173.893 174.990 -0.088 0.000 1.121 123 C CA -0.505 58.430 59.018 -0.138 0.000 1.306 123 C CB 0.489 28.208 27.740 -0.035 0.000 1.897 123 C HN 0.497 nan 8.230 nan 0.000 0.446 124 V N 5.390 125.365 119.914 0.101 0.000 2.435 124 V HA 0.869 4.989 4.120 0.000 0.000 0.290 124 V C 0.491 176.789 176.094 0.340 0.000 1.030 124 V CA -0.060 62.378 62.300 0.229 0.000 0.881 124 V CB 1.483 33.475 31.823 0.282 0.000 0.983 124 V HN 1.163 nan 8.190 nan 0.000 0.445 125 A N 3.814 126.854 122.820 0.367 0.000 2.374 125 A HA 0.781 5.101 4.320 0.000 0.000 0.305 125 A C -0.676 177.090 177.584 0.302 0.000 1.053 125 A CA -0.577 51.659 52.037 0.332 0.000 0.726 125 A CB 1.425 20.647 19.000 0.370 0.000 1.229 125 A HN 0.839 nan 8.150 nan 0.000 0.431 126 E N 1.319 121.666 120.200 0.245 0.000 2.227 126 E HA 0.646 4.996 4.350 0.000 0.000 0.268 126 E C -1.842 174.859 176.600 0.168 0.000 0.907 126 E CA -0.633 55.902 56.400 0.225 0.000 0.786 126 E CB 2.162 32.010 29.700 0.246 0.000 1.191 126 E HN 0.629 nan 8.360 nan 0.000 0.411 127 V N 3.350 123.368 119.914 0.174 0.000 2.569 127 V HA 0.626 4.747 4.120 0.000 0.000 0.301 127 V C -0.402 175.796 176.094 0.173 0.000 1.044 127 V CA -0.149 62.233 62.300 0.137 0.000 0.874 127 V CB 1.205 33.094 31.823 0.111 0.000 1.002 127 V HN 0.987 nan 8.190 nan 0.000 0.424 128 A N 5.652 128.562 122.820 0.151 0.000 2.655 128 A HA 0.018 4.338 4.320 0.000 0.000 0.226 128 A C 0.432 178.185 177.584 0.282 0.000 1.081 128 A CA 0.744 52.891 52.037 0.182 0.000 0.802 128 A CB -0.434 18.619 19.000 0.089 0.000 0.973 128 A HN 1.025 nan 8.150 nan 0.000 0.501 129 H N -0.106 119.020 119.070 0.093 0.000 2.745 129 H HA 0.045 4.601 4.556 0.000 0.000 0.373 129 H C 1.000 176.419 175.328 0.153 0.000 1.226 129 H CA 0.151 56.272 56.048 0.121 0.000 1.435 129 H CB 0.203 30.029 29.762 0.106 0.000 1.461 129 H HN 0.801 nan 8.280 nan 0.000 0.616 130 Y N 1.830 122.219 120.300 0.148 0.000 1.940 130 Y HA -0.311 4.239 4.550 0.000 0.000 0.250 130 Y C 2.299 178.244 175.900 0.074 0.000 1.132 130 Y CA 2.070 60.220 58.100 0.084 0.000 1.079 130 Y CB -1.003 37.491 38.460 0.057 0.000 0.940 130 Y HN 0.756 nan 8.280 nan 0.000 0.490 131 G N 0.139 108.841 108.800 -0.164 0.000 2.453 131 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 131 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 131 G C 0.606 175.436 174.900 -0.117 0.000 1.201 131 G CA 0.553 45.485 45.100 -0.280 0.000 0.784 131 G HN 0.559 nan 8.290 nan 0.000 0.545 132 E N 1.237 121.420 120.200 -0.028 0.000 2.537 132 E HA 0.063 4.413 4.350 0.000 0.000 0.269 132 E C -0.505 176.089 176.600 -0.010 0.000 1.038 132 E CA 0.781 57.170 56.400 -0.018 0.000 0.977 132 E CB 0.224 29.914 29.700 -0.016 0.000 0.973 132 E HN 0.279 nan 8.360 nan 0.000 0.456 133 T N 1.870 116.414 114.554 -0.017 0.000 2.809 133 T HA 0.624 4.974 4.350 0.000 0.000 0.284 133 T C -0.673 174.024 174.700 -0.006 0.000 0.992 133 T CA -1.040 61.055 62.100 -0.009 0.000 0.957 133 T CB 1.709 70.566 68.868 -0.018 0.000 0.942 133 T HN 0.425 nan 8.240 nan 0.000 0.439 134 K N 1.110 121.513 120.400 0.005 0.000 2.551 134 K HA 0.447 4.767 4.320 0.000 0.000 0.269 134 K C -0.965 175.641 176.600 0.011 0.000 0.949 134 K CA -0.809 55.481 56.287 0.005 0.000 0.849 134 K CB 1.728 34.230 32.500 0.004 0.000 1.411 134 K HN 0.386 nan 8.250 nan 0.000 0.432 135 R N 3.596 124.101 120.500 0.009 0.000 2.446 135 R HA 0.138 4.478 4.340 0.000 0.000 0.325 135 R C -2.041 174.266 176.300 0.011 0.000 0.997 135 R CA -1.216 54.892 56.100 0.012 0.000 1.010 135 R CB -0.162 30.143 30.300 0.008 0.000 0.946 135 R HN 0.530 nan 8.270 nan 0.000 0.422 136 P HA -0.018 nan 4.420 nan 0.000 0.264 136 P C -0.550 176.743 177.300 -0.012 0.000 1.183 136 P CA 0.316 63.427 63.100 0.017 0.000 0.763 136 P CB 0.635 32.341 31.700 0.010 0.000 0.807 137 E N 2.272 122.459 120.200 -0.022 0.000 2.183 137 E HA 0.503 4.853 4.350 0.000 0.000 0.271 137 E C -0.925 175.561 176.600 -0.190 0.000 0.919 137 E CA -0.723 55.592 56.400 -0.141 0.000 0.781 137 E CB 0.850 30.460 29.700 -0.150 0.000 1.140 137 E HN 0.376 nan 8.360 nan 0.000 0.402 138 L N 4.148 125.169 121.223 -0.338 0.000 2.365 138 L HA 0.508 4.848 4.340 0.000 0.000 0.273 138 L C -1.252 175.349 176.870 -0.448 0.000 1.000 138 L CA -0.990 53.698 54.840 -0.253 0.000 0.819 138 L CB 1.148 43.117 42.059 -0.149 0.000 1.284 138 L HN 0.611 nan 8.230 nan 0.000 0.418 139 Y N 1.274 121.577 120.300 0.005 0.000 2.425 139 Y HA 0.519 5.069 4.550 0.000 0.000 0.344 139 Y C -0.160 175.720 175.900 -0.034 0.000 0.969 139 Y CA -0.709 57.384 58.100 -0.013 0.000 1.052 139 Y CB 2.160 40.631 38.460 0.018 0.000 1.215 139 Y HN 0.429 nan 8.280 nan 0.000 0.451 140 R N 3.236 123.793 120.500 0.095 0.000 2.310 140 R HA 0.656 4.996 4.340 0.000 0.000 0.324 140 R C -1.850 174.450 176.300 0.001 0.000 0.955 140 R CA -0.695 55.411 56.100 0.011 0.000 0.830 140 R CB 0.535 30.813 30.300 -0.037 0.000 1.154 140 R HN 0.652 nan 8.270 nan 0.000 0.458 141 I N 3.785 124.339 120.570 -0.028 0.000 2.339 141 I HA 0.219 4.389 4.170 0.000 0.000 0.290 141 I C 0.739 176.813 176.117 -0.071 0.000 0.994 141 I CA -0.340 60.934 61.300 -0.043 0.000 1.191 141 I CB 1.814 39.802 38.000 -0.020 0.000 1.343 141 I HN 0.594 nan 8.210 nan 0.000 0.458 142 T N 1.796 116.279 114.554 -0.118 0.000 2.862 142 T HA 0.268 4.618 4.350 0.000 0.000 0.276 142 T C 1.286 175.882 174.700 -0.174 0.000 0.974 142 T CA -0.280 61.721 62.100 -0.166 0.000 0.966 142 T CB 0.540 69.212 68.868 -0.327 0.000 1.072 142 T HN 0.595 nan 8.240 nan 0.000 0.538 143 Y N 0.469 120.733 120.300 -0.061 0.000 2.256 143 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 143 Y C 1.863 177.664 175.900 -0.164 0.000 1.155 143 Y CA 1.486 59.570 58.100 -0.026 0.000 1.203 143 Y CB -0.873 37.612 38.460 0.042 0.000 0.980 143 Y HN 0.693 nan 8.280 nan 0.000 0.530 144 D N -0.517 119.324 120.400 -0.930 0.000 2.340 144 D HA 0.127 4.767 4.640 0.000 0.000 0.220 144 D C 1.731 177.707 176.300 -0.541 0.000 1.039 144 D CA 0.791 54.118 54.000 -1.122 0.000 0.866 144 D CB 0.122 40.038 40.800 -1.473 0.000 0.913 144 D HN 0.606 nan 8.370 nan 0.000 0.523 145 G N 0.169 108.769 108.800 -0.334 0.000 2.194 145 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 145 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 145 G C 0.363 175.161 174.900 -0.170 0.000 0.987 145 G CA 0.159 45.152 45.100 -0.178 0.000 0.635 145 G HN 0.398 nan 8.290 nan 0.000 0.520 146 S N 0.674 116.231 115.700 -0.238 0.000 2.568 146 S HA 0.516 4.986 4.470 0.000 0.000 0.282 146 S C 0.110 174.633 174.600 -0.127 0.000 1.338 146 S CA 0.429 58.521 58.200 -0.180 0.000 1.045 146 S CB 1.263 64.334 63.200 -0.216 0.000 0.873 146 S HN 0.682 nan 8.310 nan 0.000 0.516 147 I N 1.941 122.463 120.570 -0.081 0.000 2.569 147 I HA 0.669 4.839 4.170 0.000 0.000 0.290 147 I C -0.904 175.207 176.117 -0.010 0.000 1.088 147 I CA -0.521 60.758 61.300 -0.035 0.000 1.047 147 I CB 1.256 39.242 38.000 -0.024 0.000 1.237 147 I HN 0.714 nan 8.210 nan 0.000 0.421 148 A N 6.204 129.031 122.820 0.011 0.000 2.539 148 A HA 0.715 5.035 4.320 0.000 0.000 0.296 148 A C -1.568 176.030 177.584 0.024 0.000 1.073 148 A CA -0.639 51.400 52.037 0.003 0.000 0.700 148 A CB 1.587 20.557 19.000 -0.050 0.000 1.296 148 A HN 0.670 nan 8.150 nan 0.000 0.405 149 D N 1.581 121.964 120.400 -0.027 0.000 2.425 149 D HA 0.473 5.113 4.640 0.000 0.000 0.240 149 D C -0.703 175.458 176.300 -0.233 0.000 1.080 149 D CA -0.282 53.617 54.000 -0.168 0.000 0.836 149 D CB 1.461 42.070 40.800 -0.318 0.000 1.125 149 D HN 0.278 nan 8.370 nan 0.000 0.525 150 E N 2.430 122.471 120.200 -0.265 0.000 2.313 150 E HA 0.236 4.586 4.350 0.000 0.000 0.276 150 E C -1.485 174.922 176.600 -0.322 0.000 1.031 150 E CA -1.727 54.482 56.400 -0.318 0.000 0.857 150 E CB 1.598 31.068 29.700 -0.384 0.000 1.040 150 E HN 0.303 nan 8.360 nan 0.000 0.408 151 P HA 0.028 nan 4.420 nan 0.000 0.245 151 P C 0.037 177.192 177.300 -0.242 0.000 1.203 151 P CA 1.105 63.999 63.100 -0.343 0.000 0.792 151 P CB 0.451 31.877 31.700 -0.457 0.000 0.997 152 H N -1.517 117.394 119.070 -0.264 0.000 2.258 152 H HA 0.296 4.852 4.556 0.000 0.000 0.250 152 H C 0.165 175.358 175.328 -0.224 0.000 0.908 152 H CA -0.106 55.752 56.048 -0.317 0.000 1.096 152 H CB 0.551 29.982 29.762 -0.553 0.000 1.422 152 H HN 0.041 nan 8.280 nan 0.000 0.469 153 F N -0.600 119.219 119.950 -0.219 0.000 2.703 153 F HA 0.609 5.137 4.527 0.000 0.000 0.308 153 F C -2.090 173.642 175.800 -0.113 0.000 1.126 153 F CA -1.351 56.550 58.000 -0.164 0.000 0.959 153 F CB 1.133 40.014 39.000 -0.197 0.000 1.297 153 F HN -0.308 nan 8.300 nan 0.000 0.441 154 V N 2.600 122.544 119.914 0.051 0.000 2.656 154 V HA 0.773 4.893 4.120 0.000 0.000 0.307 154 V C -0.878 175.273 176.094 0.095 0.000 1.051 154 V CA -0.842 61.450 62.300 -0.013 0.000 0.893 154 V CB 1.761 33.561 31.823 -0.040 0.000 0.999 154 V HN 0.832 nan 8.190 nan 0.000 0.426 155 V N 5.736 125.697 119.914 0.080 0.000 2.680 155 V HA 0.765 4.885 4.120 0.000 0.000 0.309 155 V C -0.263 175.853 176.094 0.036 0.000 1.052 155 V CA -0.476 61.875 62.300 0.084 0.000 0.908 155 V CB 1.778 33.674 31.823 0.122 0.000 1.001 155 V HN 0.985 nan 8.190 nan 0.000 0.431 156 M N 2.082 121.697 119.600 0.025 0.000 2.562 156 M HA 0.825 5.305 4.480 0.000 0.000 0.281 156 M C -0.288 176.017 176.300 0.008 0.000 1.195 156 M CA -0.288 55.017 55.300 0.008 0.000 0.888 156 M CB 2.208 34.795 32.600 -0.021 0.000 1.731 156 M HN 1.355 nan 8.290 nan 0.000 0.493 157 G N 0.613 109.424 108.800 0.017 0.000 3.019 157 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 157 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 157 G C 0.164 175.082 174.900 0.029 0.000 1.056 157 G CA 0.045 45.159 45.100 0.023 0.000 0.774 157 G HN 2.722 nan 8.290 nan 0.000 0.583 158 G N 0.652 109.472 108.800 0.033 0.000 2.562 158 G HA2 0.208 4.168 3.960 0.000 0.000 0.250 158 G HA3 0.208 4.168 3.960 0.000 0.000 0.250 158 G C 0.302 175.220 174.900 0.030 0.000 1.269 158 G CA 0.680 45.798 45.100 0.031 0.000 0.919 158 G HN 2.164 nan 8.290 nan 0.000 0.574 159 T N 1.043 115.614 114.554 0.028 0.000 2.728 159 T HA 0.515 4.865 4.350 0.000 0.000 0.296 159 T C 1.742 176.461 174.700 0.031 0.000 0.940 159 T CA 0.745 62.861 62.100 0.028 0.000 1.013 159 T CB 1.187 70.069 68.868 0.024 0.000 0.912 159 T HN 1.196 nan 8.240 nan 0.000 0.484 160 T N 1.156 115.731 114.554 0.035 0.000 2.852 160 T HA -0.038 4.312 4.350 0.000 0.000 0.256 160 T C 1.629 176.356 174.700 0.045 0.000 1.038 160 T CA 0.365 62.490 62.100 0.043 0.000 1.141 160 T CB -0.241 68.655 68.868 0.046 0.000 0.869 160 T HN 0.414 nan 8.240 nan 0.000 0.439 161 E N 2.770 122.994 120.200 0.040 0.000 2.149 161 E HA -0.147 4.204 4.350 0.000 0.000 0.215 161 E C -0.239 176.383 176.600 0.036 0.000 1.055 161 E CA 2.396 58.819 56.400 0.039 0.000 0.870 161 E CB -1.650 28.068 29.700 0.030 0.000 0.764 161 E HN 0.526 nan 8.360 nan 0.000 0.463 162 P HA -0.064 nan 4.420 nan 0.000 0.216 162 P C 1.505 178.816 177.300 0.017 0.000 1.153 162 P CA 1.260 64.372 63.100 0.020 0.000 0.844 162 P CB -0.006 31.703 31.700 0.016 0.000 0.787 163 I N 0.202 120.785 120.570 0.022 0.000 2.226 163 I HA -0.201 3.970 4.170 0.000 0.000 0.245 163 I C 2.675 178.805 176.117 0.022 0.000 1.100 163 I CA 1.527 62.837 61.300 0.017 0.000 1.374 163 I CB -1.010 37.006 38.000 0.027 0.000 1.057 163 I HN -0.099 nan 8.210 nan 0.000 0.413 164 A N 0.786 123.646 122.820 0.067 0.000 1.898 164 A HA -0.263 4.057 4.320 0.000 0.000 0.216 164 A C 2.188 179.829 177.584 0.095 0.000 1.181 164 A CA 2.135 54.256 52.037 0.140 0.000 0.620 164 A CB -1.092 18.005 19.000 0.162 0.000 0.819 164 A HN 0.550 nan 8.150 nan 0.000 0.442 165 N N 0.018 118.752 118.700 0.058 0.000 2.120 165 N HA -0.155 4.585 4.740 0.000 0.000 0.188 165 N C 1.962 177.469 175.510 -0.004 0.000 1.024 165 N CA 1.215 54.288 53.050 0.038 0.000 0.852 165 N CB -0.225 38.280 38.487 0.030 0.000 1.003 165 N HN 0.387 nan 8.380 nan 0.000 0.424 166 A N 1.347 124.153 122.820 -0.024 0.000 1.917 166 A HA -0.138 4.182 4.320 0.000 0.000 0.219 166 A C 2.226 179.747 177.584 -0.106 0.000 1.182 166 A CA 1.090 53.097 52.037 -0.050 0.000 0.633 166 A CB -0.696 18.278 19.000 -0.045 0.000 0.819 166 A HN 0.357 nan 8.150 nan 0.000 0.448 167 L N -0.959 120.146 121.223 -0.197 0.000 2.109 167 L HA -0.128 4.213 4.340 0.000 0.000 0.207 167 L C 2.413 179.039 176.870 -0.407 0.000 1.086 167 L CA 1.188 55.761 54.840 -0.444 0.000 0.760 167 L CB -0.372 41.136 42.059 -0.919 0.000 0.910 167 L HN 0.329 nan 8.230 nan 0.000 0.437 168 K N 0.113 120.417 120.400 -0.160 0.000 2.293 168 K HA -0.241 4.079 4.320 0.000 0.000 0.204 168 K C 1.607 178.233 176.600 0.043 0.000 1.045 168 K CA 1.621 57.949 56.287 0.069 0.000 0.933 168 K CB -0.021 32.557 32.500 0.130 0.000 0.736 168 K HN 0.505 nan 8.250 nan 0.000 0.463 169 E N -0.634 119.558 120.200 -0.012 0.000 2.207 169 E HA -0.042 4.308 4.350 0.000 0.000 0.197 169 E C 1.862 178.449 176.600 -0.022 0.000 0.914 169 E CA 0.614 57.013 56.400 -0.001 0.000 0.914 169 E CB 0.187 29.883 29.700 -0.006 0.000 0.893 169 E HN 0.185 nan 8.360 nan 0.000 0.479 170 S N 0.539 116.204 115.700 -0.058 0.000 2.507 170 S HA -0.153 4.317 4.470 0.000 0.000 0.235 170 S C 0.685 175.243 174.600 -0.069 0.000 0.988 170 S CA 0.058 58.217 58.200 -0.068 0.000 0.944 170 S CB -0.491 62.661 63.200 -0.079 0.000 0.762 170 S HN 0.282 nan 8.310 nan 0.000 0.526 171 Y N 3.406 123.581 120.300 -0.209 0.000 2.754 171 Y HA 0.382 4.933 4.550 0.001 0.000 0.349 171 Y C 0.381 176.200 175.900 -0.136 0.000 1.179 171 Y CA -0.990 56.985 58.100 -0.208 0.000 1.538 171 Y CB -0.513 37.794 38.460 -0.255 0.000 1.200 171 Y HN 0.309 nan 8.280 nan 0.000 0.522 172 A N 7.013 129.481 122.820 -0.587 0.000 2.343 172 A HA 0.169 4.489 4.320 0.000 0.000 0.305 172 A C 1.484 178.542 177.584 -0.876 0.000 1.308 172 A CA -0.412 51.303 52.037 -0.536 0.000 0.949 172 A CB -0.023 18.803 19.000 -0.290 0.000 1.148 172 A HN 0.922 nan 8.150 nan 0.000 0.545 173 E N 2.312 122.025 120.200 -0.810 0.000 2.113 173 E HA -0.251 4.099 4.350 0.000 0.000 0.210 173 E C 0.291 176.688 176.600 -0.339 0.000 1.040 173 E CA 1.851 57.866 56.400 -0.641 0.000 0.847 173 E CB 0.135 29.688 29.700 -0.245 0.000 0.755 173 E HN 0.773 nan 8.360 nan 0.000 0.459 174 N N -0.354 118.215 118.700 -0.218 0.000 2.761 174 N HA 0.240 4.980 4.740 0.000 0.000 0.317 174 N C -1.077 174.390 175.510 -0.072 0.000 1.546 174 N CA 0.241 53.229 53.050 -0.104 0.000 1.015 174 N CB 0.611 39.060 38.487 -0.062 0.000 1.343 174 N HN 0.183 nan 8.380 nan 0.000 0.504 175 A N -0.083 122.685 122.820 -0.086 0.000 2.429 175 A HA 0.368 4.688 4.320 0.000 0.000 0.242 175 A C 0.690 178.324 177.584 0.083 0.000 1.088 175 A CA -0.237 51.778 52.037 -0.037 0.000 0.784 175 A CB 0.174 19.131 19.000 -0.072 0.000 1.038 175 A HN 0.424 nan 8.150 nan 0.000 0.501 176 S N -0.257 115.469 115.700 0.043 0.000 2.632 176 S HA 0.312 4.782 4.470 0.000 0.000 0.271 176 S C 1.179 175.766 174.600 -0.021 0.000 1.260 176 S CA -0.294 57.951 58.200 0.075 0.000 1.010 176 S CB 0.559 63.770 63.200 0.019 0.000 0.965 176 S HN 1.041 nan 8.310 nan 0.000 0.534 177 L N 3.767 124.940 121.223 -0.083 0.000 1.978 177 L HA -0.063 4.277 4.340 0.000 0.000 0.218 177 L C 2.791 179.501 176.870 -0.267 0.000 1.075 177 L CA 2.959 57.543 54.840 -0.426 0.000 0.767 177 L CB -1.616 40.291 42.059 -0.254 0.000 0.890 177 L HN 0.996 nan 8.230 nan 0.000 0.434 178 T N -1.827 112.646 114.554 -0.136 0.000 2.759 178 T HA -0.199 4.151 4.350 0.000 0.000 0.269 178 T C 1.503 176.148 174.700 -0.092 0.000 1.042 178 T CA 1.945 63.986 62.100 -0.098 0.000 1.140 178 T CB -0.410 68.423 68.868 -0.059 0.000 0.864 178 T HN 0.527 nan 8.240 nan 0.000 0.455 179 D N 0.697 121.046 120.400 -0.084 0.000 2.117 179 D HA 0.119 4.759 4.640 0.000 0.000 0.198 179 D C 2.418 178.664 176.300 -0.090 0.000 0.982 179 D CA 1.288 55.243 54.000 -0.075 0.000 0.828 179 D CB -0.389 40.374 40.800 -0.061 0.000 0.967 179 D HN 0.515 nan 8.370 nan 0.000 0.464 180 A N 0.317 123.066 122.820 -0.118 0.000 1.898 180 A HA -0.078 4.242 4.320 0.000 0.000 0.216 180 A C 2.022 179.540 177.584 -0.110 0.000 1.181 180 A CA 0.821 52.791 52.037 -0.112 0.000 0.620 180 A CB -0.738 18.183 19.000 -0.132 0.000 0.819 180 A HN 0.245 nan 8.150 nan 0.000 0.442 181 L N 0.030 121.169 121.223 -0.141 0.000 1.989 181 L HA -0.172 4.169 4.340 0.000 0.000 0.211 181 L C 2.382 179.211 176.870 -0.068 0.000 1.071 181 L CA 2.672 57.451 54.840 -0.102 0.000 0.749 181 L CB -0.789 41.205 42.059 -0.108 0.000 0.890 181 L HN 0.429 nan 8.230 nan 0.000 0.431 182 R N -0.216 120.244 120.500 -0.067 0.000 2.115 182 R HA -0.219 4.121 4.340 0.000 0.000 0.239 182 R C 2.173 178.443 176.300 -0.050 0.000 1.133 182 R CA 2.455 58.523 56.100 -0.053 0.000 0.935 182 R CB -0.656 29.613 30.300 -0.053 0.000 0.853 182 R HN 0.446 nan 8.270 nan 0.000 0.433 183 I N 0.671 121.206 120.570 -0.059 0.000 2.151 183 I HA -0.273 3.898 4.170 0.000 0.000 0.243 183 I C 2.372 178.456 176.117 -0.055 0.000 1.080 183 I CA 1.811 63.075 61.300 -0.060 0.000 1.339 183 I CB -1.746 36.213 38.000 -0.069 0.000 1.039 183 I HN 0.402 nan 8.210 nan 0.000 0.409 184 A N 0.780 123.571 122.820 -0.047 0.000 1.835 184 A HA -0.160 4.160 4.320 0.000 0.000 0.215 184 A C 2.519 180.088 177.584 -0.025 0.000 1.199 184 A CA 2.340 54.356 52.037 -0.034 0.000 0.615 184 A CB -1.160 17.826 19.000 -0.023 0.000 0.838 184 A HN 0.231 nan 8.150 nan 0.000 0.444 185 V N 0.123 120.023 119.914 -0.023 0.000 2.324 185 V HA -0.301 3.819 4.120 0.000 0.000 0.250 185 V C 3.031 179.116 176.094 -0.016 0.000 1.060 185 V CA 2.221 64.512 62.300 -0.014 0.000 1.042 185 V CB -1.527 30.287 31.823 -0.015 0.000 0.650 185 V HN 0.645 nan 8.190 nan 0.000 0.450 186 A N 0.126 122.932 122.820 -0.024 0.000 1.877 186 A HA -0.087 4.233 4.320 0.000 0.000 0.216 186 A C 2.436 180.005 177.584 -0.025 0.000 1.186 186 A CA 2.081 54.104 52.037 -0.024 0.000 0.620 186 A CB -0.902 18.081 19.000 -0.029 0.000 0.822 186 A HN 0.614 nan 8.150 nan 0.000 0.443 187 A N -0.750 122.049 122.820 -0.035 0.000 2.024 187 A HA -0.040 4.280 4.320 0.000 0.000 0.220 187 A C 2.180 179.752 177.584 -0.021 0.000 1.164 187 A CA 1.505 53.517 52.037 -0.041 0.000 0.643 187 A CB -0.488 18.469 19.000 -0.072 0.000 0.806 187 A HN 0.545 nan 8.150 nan 0.000 0.451 188 L N -1.187 120.029 121.223 -0.012 0.000 2.095 188 L HA -0.059 4.282 4.340 0.000 0.000 0.204 188 L C 2.659 179.531 176.870 0.004 0.000 1.080 188 L CA 0.839 55.681 54.840 0.002 0.000 0.759 188 L CB -0.255 41.809 42.059 0.009 0.000 0.914 188 L HN 0.315 nan 8.230 nan 0.000 0.439 189 R N -0.233 120.266 120.500 -0.000 0.000 2.211 189 R HA -0.185 4.155 4.340 0.000 0.000 0.240 189 R C 2.140 178.440 176.300 0.001 0.000 1.144 189 R CA 1.026 57.127 56.100 0.001 0.000 0.992 189 R CB -0.447 29.851 30.300 -0.003 0.000 0.869 189 R HN 0.443 nan 8.270 nan 0.000 0.462 190 A N 0.757 123.576 122.820 -0.002 0.000 2.019 190 A HA -0.053 4.267 4.320 0.000 0.000 0.219 190 A C 1.431 179.018 177.584 0.005 0.000 1.164 190 A CA 1.456 53.493 52.037 -0.001 0.000 0.644 190 A CB -0.152 18.845 19.000 -0.006 0.000 0.805 190 A HN 0.358 nan 8.150 nan 0.000 0.449 191 G N -0.648 108.157 108.800 0.009 0.000 3.428 191 G HA2 0.495 4.455 3.960 0.000 0.000 0.344 191 G HA3 0.495 4.455 3.960 0.000 0.000 0.344 191 G C -0.440 174.468 174.900 0.013 0.000 1.256 191 G CA 0.611 45.719 45.100 0.013 0.000 1.209 191 G HN 0.439 nan 8.290 nan 0.000 0.470 204 G N 1.020 109.823 108.800 0.005 0.000 2.314 204 G HA2 -0.097 3.863 3.960 0.000 0.000 0.292 204 G HA3 -0.097 3.863 3.960 0.000 0.000 0.292 204 G C -0.061 174.840 174.900 0.003 0.000 1.059 204 G CA 0.264 45.367 45.100 0.005 0.000 0.982 204 G HN 0.692 nan 8.290 nan 0.000 0.505 205 V N -0.314 119.603 119.914 0.005 0.000 3.403 205 V HA 0.654 4.775 4.120 0.000 0.000 0.305 205 V C 1.850 177.947 176.094 0.004 0.000 1.060 205 V CA 0.179 62.481 62.300 0.003 0.000 1.053 205 V CB 1.365 33.190 31.823 0.003 0.000 1.198 205 V HN 1.046 nan 8.190 nan 0.000 0.447 206 A N 0.642 123.464 122.820 0.002 0.000 2.247 206 A HA 0.049 4.370 4.320 0.000 0.000 0.205 206 A C 1.342 178.930 177.584 0.008 0.000 1.261 206 A CA 0.993 53.032 52.037 0.003 0.000 0.853 206 A CB -0.499 18.501 19.000 0.000 0.000 0.793 206 A HN 0.619 nan 8.150 nan 0.000 0.487 207 S N 0.219 115.925 115.700 0.010 0.000 2.912 207 S HA 0.546 5.016 4.470 0.000 0.000 0.184 207 S C -0.462 174.150 174.600 0.020 0.000 1.390 207 S CA -0.529 57.679 58.200 0.013 0.000 1.088 207 S CB -1.222 61.984 63.200 0.010 0.000 1.284 207 S HN 0.603 nan 8.310 nan 0.000 0.502 208 L N -0.442 120.796 121.223 0.025 0.000 2.963 208 L HA 0.699 5.039 4.340 0.000 0.000 0.273 208 L C -0.819 176.079 176.870 0.045 0.000 1.078 208 L CA -0.970 53.891 54.840 0.036 0.000 0.970 208 L CB 0.900 42.980 42.059 0.034 0.000 1.564 208 L HN 0.157 nan 8.230 nan 0.000 0.381 209 E N 0.125 120.362 120.200 0.062 0.000 2.158 209 E HA 0.760 5.110 4.350 0.000 0.000 0.271 209 E C -1.791 174.862 176.600 0.089 0.000 0.911 209 E CA -0.695 55.752 56.400 0.078 0.000 0.767 209 E CB 1.841 31.603 29.700 0.103 0.000 1.120 209 E HN 0.550 nan 8.360 nan 0.000 0.405 210 V N 2.694 122.656 119.914 0.079 0.000 2.686 210 V HA 0.845 4.965 4.120 0.000 0.000 0.306 210 V C -0.743 175.394 176.094 0.072 0.000 1.065 210 V CA -0.501 61.849 62.300 0.084 0.000 0.894 210 V CB 1.546 33.393 31.823 0.040 0.000 1.004 210 V HN 0.831 nan 8.190 nan 0.000 0.424 211 A N 3.607 126.506 122.820 0.131 0.000 2.610 211 A HA 0.995 5.315 4.320 0.000 0.000 0.291 211 A C -1.182 176.535 177.584 0.222 0.000 1.086 211 A CA -0.312 51.761 52.037 0.059 0.000 0.677 211 A CB 2.181 21.164 19.000 -0.029 0.000 1.278 211 A HN 1.798 nan 8.150 nan 0.000 0.414 212 V N -1.811 118.187 119.914 0.140 0.000 3.078 212 V HA 0.827 4.947 4.120 0.000 0.000 0.311 212 V C -1.297 175.025 176.094 0.380 0.000 1.138 212 V CA -0.920 61.555 62.300 0.292 0.000 1.007 212 V CB 1.716 33.668 31.823 0.215 0.000 1.045 212 V HN 0.752 nan 8.190 nan 0.000 0.432 213 L N 2.635 124.111 121.223 0.422 0.000 2.315 213 L HA 0.469 4.810 4.340 0.000 0.000 0.278 213 L C 0.018 177.029 176.870 0.236 0.000 1.088 213 L CA 0.330 55.395 54.840 0.375 0.000 0.899 213 L CB 0.011 42.293 42.059 0.373 0.000 1.277 213 L HN 0.859 nan 8.230 nan 0.000 0.431 214 D N 2.317 122.838 120.400 0.200 0.000 2.416 214 D HA 0.187 4.827 4.640 0.000 0.000 0.240 214 D C 1.336 177.703 176.300 0.111 0.000 1.250 214 D CA 0.303 54.389 54.000 0.145 0.000 0.967 214 D CB 1.108 41.981 40.800 0.122 0.000 1.059 214 D HN 0.553 nan 8.370 nan 0.000 0.512 215 A N 4.202 127.069 122.820 0.078 0.000 2.032 215 A HA -0.301 4.019 4.320 0.000 0.000 0.221 215 A C 2.043 179.714 177.584 0.144 0.000 1.165 215 A CA 1.680 53.774 52.037 0.094 0.000 0.645 215 A CB -0.566 18.457 19.000 0.039 0.000 0.807 215 A HN 0.632 nan 8.150 nan 0.000 0.453 216 N N -0.388 118.387 118.700 0.125 0.000 2.244 216 N HA -0.096 4.644 4.740 0.000 0.000 0.183 216 N C 0.706 176.308 175.510 0.153 0.000 1.016 216 N CA 0.341 53.499 53.050 0.179 0.000 0.866 216 N CB -0.188 38.373 38.487 0.123 0.000 0.980 216 N HN 0.306 nan 8.380 nan 0.000 0.430 217 R N 0.975 121.505 120.500 0.051 0.000 2.585 217 R HA -0.018 4.322 4.340 0.000 0.000 0.275 217 R C -1.608 174.535 176.300 -0.261 0.000 1.018 217 R CA -0.866 55.187 56.100 -0.077 0.000 1.072 217 R CB -0.007 30.283 30.300 -0.017 0.000 0.953 217 R HN 0.260 nan 8.270 nan 0.000 0.419 218 P HA -0.163 nan 4.420 nan 0.000 0.208 218 P C 1.055 178.180 177.300 -0.292 0.000 1.189 218 P CA 1.339 63.996 63.100 -0.738 0.000 0.931 218 P CB 0.173 31.576 31.700 -0.495 0.000 0.783 219 R N -1.367 119.029 120.500 -0.173 0.000 1.921 219 R HA 0.192 4.533 4.340 0.000 0.000 0.190 219 R C 0.743 176.994 176.300 -0.082 0.000 1.595 219 R CA -0.032 56.004 56.100 -0.106 0.000 1.236 219 R CB 0.062 30.304 30.300 -0.095 0.000 1.010 219 R HN -0.131 nan 8.270 nan 0.000 0.482 220 R N 1.424 121.885 120.500 -0.065 0.000 2.357 220 R HA 0.099 4.439 4.340 0.000 0.000 0.330 220 R C -0.298 176.031 176.300 0.049 0.000 1.102 220 R CA 0.155 56.243 56.100 -0.019 0.000 0.974 220 R CB 1.044 31.340 30.300 -0.008 0.000 1.002 220 R HN 0.409 nan 8.270 nan 0.000 0.463 221 A N 4.305 127.177 122.820 0.087 0.000 2.346 221 A HA 0.038 4.358 4.320 0.000 0.000 0.242 221 A C -0.269 177.477 177.584 0.270 0.000 1.323 221 A CA 0.019 52.140 52.037 0.141 0.000 0.940 221 A CB -0.182 18.899 19.000 0.136 0.000 0.943 221 A HN 0.531 nan 8.150 nan 0.000 0.501 222 F N 0.073 120.061 119.950 0.064 0.000 2.508 222 F HA 0.712 5.239 4.527 0.000 0.000 0.325 222 F C 0.038 175.883 175.800 0.076 0.000 1.090 222 F CA -1.402 56.655 58.000 0.094 0.000 0.945 222 F CB 1.335 40.386 39.000 0.084 0.000 1.156 222 F HN 0.157 nan 8.300 nan 0.000 0.463 223 R N 5.381 125.567 120.500 -0.524 0.000 2.522 223 R HA 0.360 4.700 4.340 0.000 0.000 0.273 223 R C -1.453 174.504 176.300 -0.571 0.000 1.133 223 R CA -0.711 55.134 56.100 -0.426 0.000 0.969 223 R CB 1.495 31.707 30.300 -0.147 0.000 1.235 223 R HN 0.840 nan 8.270 nan 0.000 0.433 224 R N 3.550 123.760 120.500 -0.483 0.000 2.357 224 R HA 0.302 4.642 4.340 0.000 0.000 0.296 224 R C -0.090 176.125 176.300 -0.142 0.000 1.052 224 R CA -0.702 55.218 56.100 -0.300 0.000 0.988 224 R CB 0.721 30.911 30.300 -0.184 0.000 1.025 224 R HN 0.295 nan 8.270 nan 0.000 0.469 225 I N 2.074 122.595 120.570 -0.082 0.000 2.308 225 I HA -0.015 4.155 4.170 0.000 0.000 0.293 225 I C 1.211 177.312 176.117 -0.027 0.000 1.078 225 I CA 0.563 61.835 61.300 -0.046 0.000 1.292 225 I CB 1.164 39.144 38.000 -0.033 0.000 1.423 225 I HN 0.606 nan 8.210 nan 0.000 0.493 226 T N 3.901 118.439 114.554 -0.027 0.000 2.619 226 T HA 0.153 4.503 4.350 0.000 0.000 0.330 226 T C 1.516 176.211 174.700 -0.009 0.000 1.037 226 T CA 0.449 62.540 62.100 -0.015 0.000 1.005 226 T CB 0.553 69.412 68.868 -0.015 0.000 1.084 226 T HN 0.749 nan 8.240 nan 0.000 0.521 227 G N 0.164 108.961 108.800 -0.005 0.000 2.394 227 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 227 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 227 G C 1.957 176.854 174.900 -0.005 0.000 1.176 227 G CA 1.044 46.143 45.100 -0.003 0.000 0.786 227 G HN 0.813 nan 8.290 nan 0.000 0.533 228 S N 1.432 117.128 115.700 -0.006 0.000 2.345 228 S HA 0.169 4.639 4.470 0.000 0.000 0.219 228 S C 2.634 177.228 174.600 -0.009 0.000 1.031 228 S CA 1.445 59.641 58.200 -0.007 0.000 0.984 228 S CB -0.661 62.535 63.200 -0.006 0.000 0.874 228 S HN 0.537 nan 8.310 nan 0.000 0.451 229 A N 1.783 124.597 122.820 -0.011 0.000 2.015 229 A HA 0.169 4.489 4.320 0.000 0.000 0.219 229 A C 2.217 179.791 177.584 -0.017 0.000 1.163 229 A CA 1.181 53.209 52.037 -0.014 0.000 0.646 229 A CB -0.867 18.124 19.000 -0.015 0.000 0.806 229 A HN 0.566 nan 8.150 nan 0.000 0.448 230 L N -0.822 120.391 121.223 -0.016 0.000 1.990 230 L HA -0.277 4.063 4.340 0.000 0.000 0.213 230 L C 2.657 179.516 176.870 -0.018 0.000 1.072 230 L CA 1.946 56.775 54.840 -0.018 0.000 0.755 230 L CB -0.374 41.678 42.059 -0.012 0.000 0.889 230 L HN 0.354 nan 8.230 nan 0.000 0.432 231 Q N -0.037 119.755 119.800 -0.014 0.000 2.133 231 Q HA -0.287 4.054 4.340 0.000 0.000 0.208 231 Q C 2.289 178.280 176.000 -0.016 0.000 0.991 231 Q CA 1.985 57.780 55.803 -0.013 0.000 0.867 231 Q CB -0.626 28.106 28.738 -0.010 0.000 0.911 231 Q HN 0.744 nan 8.270 nan 0.000 0.417 232 A N -0.062 122.748 122.820 -0.016 0.000 2.032 232 A HA -0.170 4.151 4.320 0.000 0.000 0.221 232 A C 1.840 179.411 177.584 -0.022 0.000 1.165 232 A CA 1.458 53.485 52.037 -0.017 0.000 0.645 232 A CB -0.223 18.767 19.000 -0.015 0.000 0.807 232 A HN 0.306 nan 8.150 nan 0.000 0.453 233 L N -1.943 119.263 121.223 -0.028 0.000 2.672 233 L HA 0.331 4.671 4.340 0.000 0.000 0.236 233 L C 0.562 177.410 176.870 -0.037 0.000 1.092 233 L CA -0.077 54.741 54.840 -0.037 0.000 0.887 233 L CB -0.362 41.666 42.059 -0.050 0.000 1.168 233 L HN 0.306 nan 8.230 nan 0.000 0.502 234 L N 0.359 121.564 121.223 -0.029 0.000 2.483 234 L HA 0.114 4.454 4.340 0.000 0.000 0.276 234 L C 0.214 177.069 176.870 -0.025 0.000 1.213 234 L CA 0.334 55.158 54.840 -0.026 0.000 0.843 234 L CB 0.796 42.844 42.059 -0.019 0.000 1.107 234 L HN -0.140 nan 8.230 nan 0.000 0.487 235 V N 4.993 124.892 119.914 -0.025 0.000 2.488 235 V HA 0.168 4.288 4.120 0.000 0.000 0.277 235 V C 0.004 176.087 176.094 -0.018 0.000 1.046 235 V CA -0.535 61.751 62.300 -0.024 0.000 0.986 235 V CB 1.034 32.841 31.823 -0.027 0.000 0.989 235 V HN 0.951 nan 8.190 nan 0.000 0.475 236 D N 4.434 124.824 120.400 -0.017 0.000 2.414 236 D HA 0.332 4.972 4.640 0.000 0.000 0.242 236 D C 0.160 176.452 176.300 -0.013 0.000 1.129 236 D CA 0.261 54.253 54.000 -0.013 0.000 0.885 236 D CB 0.907 41.699 40.800 -0.013 0.000 1.198 236 D HN 0.844 nan 8.370 nan 0.000 0.437 237 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 237 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481