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 3mh5_1_A DATA FIRST_RESID 11 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEGSTTXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXKFMALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKMVGK DPRSDIALIQ IQNPKNLTAI KMADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGXXXX XXXXYENFIQ TDAAINRGNS DATA SEQUENCE GGALVNLNGE LIGINTAIXX XXXXXXXIGF AIPSNMVKNL TSQMVEYGQV DATA SEQUENCE KRGE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 11 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 11 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 12 M N 3.363 122.957 119.600 -0.009 0.000 2.249 12 M HA 0.461 4.941 4.480 -0.001 0.000 0.351 12 M C -2.150 174.140 176.300 -0.017 0.000 1.180 12 M CA -1.692 53.601 55.300 -0.012 0.000 1.127 12 M CB 0.508 33.102 32.600 -0.010 0.000 1.546 12 M HN 0.098 nan 8.290 nan 0.000 0.461 13 P HA 0.108 nan 4.420 nan 0.000 0.265 13 P C -0.900 176.381 177.300 -0.031 0.000 1.187 13 P CA 0.062 63.143 63.100 -0.032 0.000 0.766 13 P CB 0.604 32.278 31.700 -0.044 0.000 0.820 14 S N 1.069 116.750 115.700 -0.032 0.000 2.552 14 S HA 0.300 4.770 4.470 -0.001 0.000 0.272 14 S C 0.163 174.747 174.600 -0.028 0.000 1.150 14 S CA -0.717 57.467 58.200 -0.027 0.000 0.849 14 S CB 0.493 63.683 63.200 -0.016 0.000 1.113 14 S HN 0.237 nan 8.310 nan 0.000 0.458 15 L N 2.912 124.121 121.223 -0.024 0.000 2.509 15 L HA 0.280 4.620 4.340 -0.001 0.000 0.222 15 L C 2.664 179.528 176.870 -0.009 0.000 1.123 15 L CA 0.799 55.627 54.840 -0.019 0.000 0.856 15 L CB -0.632 41.419 42.059 -0.015 0.000 0.985 15 L HN 0.830 nan 8.230 nan 0.000 0.456 16 A N 1.349 124.164 122.820 -0.007 0.000 1.903 16 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 16 A C -0.035 177.548 177.584 -0.003 0.000 1.191 16 A CA 1.987 54.022 52.037 -0.003 0.000 0.638 16 A CB -1.747 17.252 19.000 -0.002 0.000 0.823 16 A HN 0.250 nan 8.150 nan 0.000 0.451 17 P HA -0.226 nan 4.420 nan 0.000 0.213 17 P C 1.907 179.205 177.300 -0.003 0.000 1.170 17 P CA 2.087 65.185 63.100 -0.004 0.000 0.902 17 P CB -0.289 31.406 31.700 -0.007 0.000 0.789 18 M N -1.871 117.726 119.600 -0.004 0.000 2.159 18 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 18 M C 1.801 178.102 176.300 0.002 0.000 1.063 18 M CA 2.081 57.381 55.300 -0.001 0.000 1.110 18 M CB -1.851 30.748 32.600 -0.002 0.000 1.374 18 M HN -0.183 nan 8.290 nan 0.000 0.411 19 L N 0.116 121.340 121.223 0.002 0.000 2.191 19 L HA -0.109 4.231 4.340 -0.001 0.000 0.212 19 L C 2.382 179.255 176.870 0.004 0.000 1.103 19 L CA 1.291 56.134 54.840 0.004 0.000 0.769 19 L CB -0.836 41.226 42.059 0.005 0.000 0.908 19 L HN 0.482 nan 8.230 nan 0.000 0.438 20 E N 0.012 120.214 120.200 0.003 0.000 2.268 20 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 20 E C 2.013 178.615 176.600 0.004 0.000 0.995 20 E CA 0.870 57.272 56.400 0.004 0.000 0.836 20 E CB 0.105 29.807 29.700 0.003 0.000 0.763 20 E HN 0.380 nan 8.360 nan 0.000 0.491 21 K N 0.564 120.966 120.400 0.003 0.000 2.166 21 K HA -0.032 4.288 4.320 -0.001 0.000 0.201 21 K C 1.963 178.564 176.600 0.002 0.000 1.052 21 K CA 0.412 56.700 56.287 0.002 0.000 0.969 21 K CB 0.374 32.875 32.500 0.002 0.000 0.761 21 K HN -0.092 nan 8.250 nan 0.000 0.459 22 V N 1.482 121.398 119.914 0.003 0.000 2.379 22 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 22 V C 2.368 178.463 176.094 0.002 0.000 1.044 22 V CA 1.217 63.519 62.300 0.003 0.000 1.036 22 V CB -0.331 31.495 31.823 0.005 0.000 0.664 22 V HN 0.367 nan 8.190 nan 0.000 0.453 23 M N -0.438 119.164 119.600 0.004 0.000 2.146 23 M HA -0.173 4.307 4.480 -0.001 0.000 0.256 23 M C 0.010 176.312 176.300 0.003 0.000 1.075 23 M CA 2.114 57.417 55.300 0.005 0.000 1.082 23 M CB -2.587 30.018 32.600 0.008 0.000 1.355 23 M HN 0.280 nan 8.290 nan 0.000 0.402 24 P HA -0.053 nan 4.420 nan 0.000 0.221 24 P C 1.250 178.544 177.300 -0.010 0.000 1.145 24 P CA 1.126 64.226 63.100 0.000 0.000 0.795 24 P CB -0.008 31.693 31.700 0.001 0.000 0.775 25 S N -1.537 114.157 115.700 -0.010 0.000 2.528 25 S HA 0.059 4.529 4.470 -0.001 0.000 0.219 25 S C 0.765 175.355 174.600 -0.016 0.000 0.985 25 S CA 0.134 58.325 58.200 -0.016 0.000 0.914 25 S CB -0.098 63.096 63.200 -0.011 0.000 0.776 25 S HN -0.077 nan 8.310 nan 0.000 0.526 26 V N 3.686 123.595 119.914 -0.009 0.000 2.406 26 V HA 0.439 4.559 4.120 -0.001 0.000 0.272 26 V C 0.221 176.311 176.094 -0.007 0.000 1.043 26 V CA -0.680 61.615 62.300 -0.008 0.000 0.915 26 V CB 0.856 32.677 31.823 -0.002 0.000 0.988 26 V HN 0.228 nan 8.190 nan 0.000 0.466 27 V N 2.405 122.313 119.914 -0.012 0.000 3.096 27 V HA 0.950 5.070 4.120 -0.001 0.000 0.319 27 V C 0.022 176.115 176.094 -0.002 0.000 1.103 27 V CA -0.604 61.693 62.300 -0.006 0.000 1.016 27 V CB 2.226 34.036 31.823 -0.021 0.000 1.090 27 V HN 0.889 nan 8.190 nan 0.000 0.449 28 S N 2.337 118.042 115.700 0.008 0.000 2.473 28 S HA 0.756 5.226 4.470 -0.001 0.000 0.307 28 S C -0.718 173.886 174.600 0.006 0.000 1.094 28 S CA -0.747 57.456 58.200 0.006 0.000 1.070 28 S CB 1.248 64.456 63.200 0.013 0.000 1.019 28 S HN 0.775 nan 8.310 nan 0.000 0.480 29 I N 2.663 123.230 120.570 -0.006 0.000 2.385 29 I HA 0.432 4.601 4.170 -0.001 0.000 0.294 29 I C -0.500 175.608 176.117 -0.015 0.000 0.988 29 I CA -0.780 60.514 61.300 -0.010 0.000 1.265 29 I CB 0.756 38.741 38.000 -0.025 0.000 1.388 29 I HN 0.699 nan 8.210 nan 0.000 0.480 30 N N 4.344 123.033 118.700 -0.018 0.000 2.531 30 N HA 0.437 5.177 4.740 -0.001 0.000 0.268 30 N C -0.815 174.657 175.510 -0.063 0.000 1.023 30 N CA -0.291 52.739 53.050 -0.035 0.000 0.896 30 N CB 2.005 40.480 38.487 -0.021 0.000 1.233 30 N HN 0.285 nan 8.380 nan 0.000 0.512 31 V N 0.980 120.830 119.914 -0.107 0.000 2.617 31 V HA 0.453 4.573 4.120 -0.001 0.000 0.298 31 V C 0.280 176.210 176.094 -0.274 0.000 1.048 31 V CA -0.571 61.628 62.300 -0.168 0.000 0.964 31 V CB 1.749 33.461 31.823 -0.184 0.000 1.004 31 V HN 0.624 nan 8.190 nan 0.000 0.466 32 E N 1.772 121.821 120.200 -0.252 0.000 2.923 32 E HA 0.498 4.848 4.350 -0.001 0.000 0.266 32 E C 0.115 176.590 176.600 -0.208 0.000 1.157 32 E CA -0.081 56.160 56.400 -0.264 0.000 0.795 32 E CB 0.828 30.448 29.700 -0.133 0.000 1.454 32 E HN 0.881 nan 8.360 nan 0.000 0.386 33 G N 0.951 109.554 108.800 -0.329 0.000 3.271 33 G HA2 0.624 4.584 3.960 -0.001 0.000 0.174 33 G HA3 0.624 4.584 3.960 -0.001 0.000 0.174 33 G C -0.291 174.763 174.900 0.256 0.000 1.385 33 G CA 0.130 45.245 45.100 0.025 0.000 0.979 33 G HN 0.401 nan 8.290 nan 0.000 0.610 34 S N -4.151 111.862 115.700 0.522 0.000 2.655 34 S HA 0.454 4.923 4.470 -0.001 0.000 0.263 34 S C -0.643 174.051 174.600 0.157 0.000 1.091 34 S CA 0.850 59.256 58.200 0.344 0.000 0.865 34 S CB 0.961 64.260 63.200 0.166 0.000 1.146 34 S HN 1.273 nan 8.310 nan 0.000 0.482 35 T N 0.998 115.582 114.554 0.049 0.000 4.722 35 T HA 0.264 4.613 4.350 -0.001 0.000 0.321 35 T C 0.053 174.742 174.700 -0.018 0.000 0.886 35 T CA 1.419 63.506 62.100 -0.021 0.000 0.714 35 T CB -1.042 67.751 68.868 -0.126 0.000 0.929 35 T HN 1.588 nan 8.240 nan 0.000 0.537 84 F N 1.269 121.227 119.950 0.015 0.000 2.638 84 F HA 0.293 4.819 4.527 -0.001 0.000 0.292 84 F C -2.416 173.396 175.800 0.020 0.000 0.907 84 F CA -0.687 57.324 58.000 0.018 0.000 1.072 84 F CB 0.514 39.524 39.000 0.017 0.000 1.369 84 F HN 0.292 nan 8.300 nan 0.000 0.675 85 M N 6.077 125.553 119.600 -0.207 0.000 2.085 85 M HA 0.816 5.295 4.480 -0.001 0.000 0.309 85 M C -1.237 174.933 176.300 -0.218 0.000 0.947 85 M CA -0.070 55.025 55.300 -0.341 0.000 0.918 85 M CB 1.151 33.672 32.600 -0.132 0.000 1.504 85 M HN 1.079 nan 8.290 nan 0.000 0.420 86 A N 5.545 128.158 122.820 -0.345 0.000 2.288 86 A HA 0.965 5.285 4.320 -0.001 0.000 0.328 86 A C -1.210 176.343 177.584 -0.052 0.000 1.123 86 A CA -0.798 51.208 52.037 -0.051 0.000 0.861 86 A CB 1.369 20.428 19.000 0.098 0.000 1.272 86 A HN 0.986 nan 8.150 nan 0.000 0.490 87 L N -1.130 120.100 121.223 0.012 0.000 2.506 87 L HA 0.924 5.264 4.340 -0.001 0.000 0.257 87 L C -0.404 176.473 176.870 0.012 0.000 0.964 87 L CA -0.215 54.625 54.840 0.001 0.000 0.836 87 L CB 1.752 43.817 42.059 0.010 0.000 1.384 87 L HN 1.154 nan 8.230 nan 0.000 0.410 88 G N 0.698 109.493 108.800 -0.009 0.000 2.731 88 G HA2 0.567 4.526 3.960 -0.001 0.000 0.309 88 G HA3 0.567 4.526 3.960 -0.001 0.000 0.309 88 G C -1.893 172.993 174.900 -0.022 0.000 1.273 88 G CA -0.071 45.019 45.100 -0.017 0.000 0.798 88 G HN 0.788 nan 8.290 nan 0.000 0.509 89 S N -1.982 113.700 115.700 -0.029 0.000 2.600 89 S HA 0.883 5.352 4.470 -0.001 0.000 0.300 89 S C -0.049 174.534 174.600 -0.028 0.000 1.087 89 S CA 0.333 58.519 58.200 -0.023 0.000 0.965 89 S CB 1.573 64.761 63.200 -0.020 0.000 1.089 89 S HN 1.816 nan 8.310 nan 0.000 0.496 90 G N 0.379 109.166 108.800 -0.021 0.000 2.682 90 G HA2 0.639 4.599 3.960 -0.001 0.000 0.290 90 G HA3 0.639 4.599 3.960 -0.001 0.000 0.290 90 G C -1.941 172.949 174.900 -0.016 0.000 1.425 90 G CA -0.511 44.576 45.100 -0.022 0.000 0.807 90 G HN 0.936 nan 8.290 nan 0.000 0.482 91 V N 0.687 120.592 119.914 -0.014 0.000 2.577 91 V HA 0.407 4.526 4.120 -0.001 0.000 0.303 91 V C -0.024 176.064 176.094 -0.010 0.000 1.042 91 V CA -0.625 61.669 62.300 -0.011 0.000 0.872 91 V CB 1.691 33.511 31.823 -0.005 0.000 0.998 91 V HN 0.694 nan 8.190 nan 0.000 0.423 92 I N 4.536 125.095 120.570 -0.018 0.000 2.505 92 I HA 0.112 4.281 4.170 -0.001 0.000 0.287 92 I C 0.847 176.964 176.117 0.000 0.000 1.104 92 I CA 0.329 61.617 61.300 -0.020 0.000 1.387 92 I CB 0.935 38.906 38.000 -0.048 0.000 1.404 92 I HN 0.608 nan 8.210 nan 0.000 0.528 93 I N 4.434 125.021 120.570 0.029 0.000 3.939 93 I HA 0.148 4.318 4.170 -0.001 0.000 0.313 93 I C 0.258 176.410 176.117 0.059 0.000 1.274 93 I CA 0.878 62.202 61.300 0.040 0.000 1.301 93 I CB 0.230 38.255 38.000 0.043 0.000 1.105 93 I HN 0.499 nan 8.210 nan 0.000 0.427 94 D N -0.381 120.060 120.400 0.068 0.000 2.602 94 D HA 0.359 4.999 4.640 -0.001 0.000 0.245 94 D C 0.565 176.826 176.300 -0.065 0.000 1.325 94 D CA 0.159 54.175 54.000 0.027 0.000 0.952 94 D CB 1.932 42.793 40.800 0.103 0.000 1.317 94 D HN 0.058 nan 8.370 nan 0.000 0.577 95 A N 3.491 126.270 122.820 -0.069 0.000 1.929 95 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 95 A C 1.666 179.176 177.584 -0.123 0.000 1.176 95 A CA 1.671 53.653 52.037 -0.092 0.000 0.628 95 A CB -0.138 18.823 19.000 -0.064 0.000 0.816 95 A HN 0.602 nan 8.150 nan 0.000 0.444 96 D N -0.493 119.833 120.400 -0.124 0.000 2.097 96 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 96 D C 1.783 177.958 176.300 -0.207 0.000 0.984 96 D CA 1.258 55.178 54.000 -0.133 0.000 0.826 96 D CB 0.011 40.747 40.800 -0.106 0.000 0.973 96 D HN 0.130 nan 8.370 nan 0.000 0.460 97 K N -0.430 119.767 120.400 -0.339 0.000 2.296 97 K HA 0.166 4.486 4.320 -0.001 0.000 0.200 97 K C 1.314 177.599 176.600 -0.525 0.000 1.048 97 K CA 0.862 56.801 56.287 -0.579 0.000 0.966 97 K CB -0.141 31.635 32.500 -1.207 0.000 0.754 97 K HN 0.309 nan 8.250 nan 0.000 0.466 98 G N 1.635 110.225 108.800 -0.351 0.000 2.212 98 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.255 98 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.255 98 G C -0.443 174.409 174.900 -0.081 0.000 1.062 98 G CA -0.229 44.743 45.100 -0.213 0.000 0.815 98 G HN 0.385 nan 8.290 nan 0.000 0.497 99 Y N -0.432 119.829 120.300 -0.066 0.000 2.486 99 Y HA 0.385 4.935 4.550 -0.000 0.000 0.348 99 Y C 0.772 176.639 175.900 -0.056 0.000 1.000 99 Y CA -1.006 57.063 58.100 -0.052 0.000 1.253 99 Y CB 1.097 39.533 38.460 -0.039 0.000 1.140 99 Y HN 0.057 nan 8.280 nan 0.000 0.526 100 V N 6.042 126.025 119.914 0.116 0.000 2.370 100 V HA 0.169 4.289 4.120 -0.001 0.000 0.283 100 V C -0.215 175.884 176.094 0.008 0.000 1.023 100 V CA -0.835 61.485 62.300 0.032 0.000 0.857 100 V CB 1.657 33.478 31.823 -0.003 0.000 0.985 100 V HN 0.491 nan 8.190 nan 0.000 0.443 101 V N 5.541 125.453 119.914 -0.003 0.000 2.607 101 V HA 0.783 4.902 4.120 -0.001 0.000 0.289 101 V C 0.154 176.232 176.094 -0.026 0.000 1.053 101 V CA 0.815 63.102 62.300 -0.021 0.000 0.996 101 V CB 1.689 33.500 31.823 -0.019 0.000 0.995 101 V HN 1.087 nan 8.190 nan 0.000 0.476 102 T N 3.975 118.507 114.554 -0.037 0.000 2.665 102 T HA 0.384 4.733 4.350 -0.001 0.000 0.303 102 T C -0.863 173.793 174.700 -0.073 0.000 1.334 102 T CA -0.696 61.372 62.100 -0.053 0.000 1.011 102 T CB 1.229 70.061 68.868 -0.061 0.000 1.573 102 T HN 0.781 nan 8.240 nan 0.000 0.492 103 N N 2.276 120.895 118.700 -0.134 0.000 2.514 103 N HA 0.258 4.997 4.740 -0.001 0.000 0.277 103 N C 1.231 176.611 175.510 -0.217 0.000 1.126 103 N CA -0.433 52.496 53.050 -0.202 0.000 0.978 103 N CB 0.682 38.889 38.487 -0.467 0.000 1.106 103 N HN 0.562 nan 8.380 nan 0.000 0.461 104 N N 1.850 120.492 118.700 -0.096 0.000 2.244 104 N HA -0.207 4.533 4.740 -0.001 0.000 0.183 104 N C 1.061 176.562 175.510 -0.015 0.000 1.016 104 N CA 0.968 53.996 53.050 -0.037 0.000 0.866 104 N CB -0.018 38.476 38.487 0.013 0.000 0.980 104 N HN 0.717 nan 8.380 nan 0.000 0.430 105 H N -0.671 118.416 119.070 0.028 0.000 2.567 105 H HA 0.056 4.611 4.556 -0.001 0.000 0.276 105 H C 1.215 176.590 175.328 0.077 0.000 1.016 105 H CA 0.387 56.459 56.048 0.039 0.000 1.186 105 H CB 0.217 29.992 29.762 0.022 0.000 1.351 105 H HN 0.084 nan 8.280 nan 0.000 0.605 106 V N 0.803 120.612 119.914 -0.175 0.000 3.151 106 V HA -0.085 4.034 4.120 -0.001 0.000 0.241 106 V C 2.476 178.589 176.094 0.032 0.000 1.173 106 V CA 0.771 63.032 62.300 -0.064 0.000 1.154 106 V CB 0.644 32.349 31.823 -0.196 0.000 0.898 106 V HN 0.439 nan 8.190 nan 0.000 0.473 107 V N -2.657 117.259 119.914 0.003 0.000 3.647 107 V HA 0.260 4.380 4.120 -0.001 0.000 0.279 107 V C 0.661 176.805 176.094 0.083 0.000 1.314 107 V CA 0.002 62.320 62.300 0.030 0.000 1.125 107 V CB -0.263 31.557 31.823 -0.004 0.000 0.907 107 V HN 0.409 nan 8.190 nan 0.000 0.434 108 D N 2.637 123.104 120.400 0.112 0.000 2.425 108 D HA 0.031 4.670 4.640 -0.001 0.000 0.247 108 D C 0.261 176.676 176.300 0.191 0.000 1.147 108 D CA 0.611 54.678 54.000 0.112 0.000 0.879 108 D CB 0.244 41.093 40.800 0.080 0.000 1.179 108 D HN 0.459 nan 8.370 nan 0.000 0.456 109 N N 1.172 119.955 118.700 0.139 0.000 2.758 109 N HA -0.184 4.555 4.740 -0.001 0.000 0.248 109 N C -0.887 174.795 175.510 0.286 0.000 1.076 109 N CA 0.828 53.985 53.050 0.178 0.000 0.696 109 N CB -1.400 37.162 38.487 0.124 0.000 0.979 109 N HN 0.455 nan 8.380 nan 0.000 0.550 110 A N -0.708 122.212 122.820 0.166 0.000 2.306 110 A HA 0.646 4.966 4.320 -0.001 0.000 0.314 110 A C 1.203 178.819 177.584 0.054 0.000 1.164 110 A CA -0.051 52.040 52.037 0.090 0.000 0.822 110 A CB 0.881 19.904 19.000 0.038 0.000 1.130 110 A HN 0.176 nan 8.150 nan 0.000 0.496 111 T N 0.500 115.068 114.554 0.023 0.000 3.038 111 T HA 0.228 4.578 4.350 -0.001 0.000 0.244 111 T C 0.072 174.773 174.700 0.002 0.000 1.016 111 T CA 0.709 62.821 62.100 0.020 0.000 1.098 111 T CB 0.211 69.091 68.868 0.020 0.000 0.954 111 T HN 0.372 nan 8.240 nan 0.000 0.469 112 V N 2.175 122.077 119.914 -0.020 0.000 2.623 112 V HA 0.506 4.625 4.120 -0.001 0.000 0.304 112 V C -1.219 174.857 176.094 -0.031 0.000 1.054 112 V CA -0.933 61.355 62.300 -0.020 0.000 0.882 112 V CB 2.090 33.898 31.823 -0.025 0.000 1.002 112 V HN 0.300 nan 8.190 nan 0.000 0.424 113 I N 4.897 125.460 120.570 -0.011 0.000 2.406 113 I HA 0.538 4.708 4.170 -0.001 0.000 0.290 113 I C -0.235 175.887 176.117 0.007 0.000 0.999 113 I CA -0.648 60.646 61.300 -0.010 0.000 1.124 113 I CB 1.801 39.801 38.000 0.000 0.000 1.289 113 I HN 0.434 nan 8.210 nan 0.000 0.441 114 K N 5.184 125.587 120.400 0.005 0.000 2.316 114 K HA 0.750 5.070 4.320 -0.001 0.000 0.251 114 K C -1.290 175.333 176.600 0.039 0.000 0.934 114 K CA -0.765 55.539 56.287 0.028 0.000 0.802 114 K CB 3.172 35.681 32.500 0.016 0.000 1.171 114 K HN 0.263 nan 8.250 nan 0.000 0.426 115 V N 2.304 122.266 119.914 0.080 0.000 2.604 115 V HA 0.347 4.466 4.120 -0.001 0.000 0.305 115 V C -0.782 175.395 176.094 0.138 0.000 1.043 115 V CA -0.815 61.534 62.300 0.082 0.000 0.888 115 V CB 1.777 33.635 31.823 0.059 0.000 0.995 115 V HN 0.748 nan 8.190 nan 0.000 0.429 116 Q N 3.431 123.290 119.800 0.099 0.000 2.304 116 Q HA 0.635 4.975 4.340 -0.001 0.000 0.270 116 Q C -1.474 174.582 176.000 0.093 0.000 1.035 116 Q CA -0.611 55.263 55.803 0.119 0.000 0.781 116 Q CB 1.876 30.657 28.738 0.072 0.000 1.261 116 Q HN 0.729 nan 8.270 nan 0.000 0.444 117 L N 1.842 123.142 121.223 0.129 0.000 2.466 117 L HA 0.202 4.542 4.340 -0.001 0.000 0.257 117 L C 1.542 178.448 176.870 0.059 0.000 1.189 117 L CA -0.040 54.848 54.840 0.079 0.000 0.813 117 L CB 0.802 42.928 42.059 0.111 0.000 1.118 117 L HN 0.908 nan 8.230 nan 0.000 0.471 118 S N -0.890 114.833 115.700 0.037 0.000 2.500 118 S HA -0.163 4.307 4.470 -0.001 0.000 0.239 118 S C 1.044 175.665 174.600 0.034 0.000 0.989 118 S CA 0.956 59.175 58.200 0.031 0.000 0.951 118 S CB -0.496 62.717 63.200 0.020 0.000 0.759 118 S HN 0.863 nan 8.310 nan 0.000 0.523 119 D N 0.141 120.567 120.400 0.045 0.000 2.349 119 D HA 0.268 4.908 4.640 -0.001 0.000 0.215 119 D C 1.461 177.786 176.300 0.042 0.000 1.016 119 D CA 0.713 54.737 54.000 0.041 0.000 0.870 119 D CB -0.534 40.294 40.800 0.047 0.000 0.917 119 D HN 0.560 nan 8.370 nan 0.000 0.524 120 G N -0.104 108.727 108.800 0.052 0.000 2.195 120 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.224 120 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.224 120 G C 0.214 175.142 174.900 0.046 0.000 0.990 120 G CA -0.260 44.865 45.100 0.042 0.000 0.639 120 G HN 0.387 nan 8.290 nan 0.000 0.514 121 R N 0.990 121.538 120.500 0.080 0.000 2.442 121 R HA 0.436 4.776 4.340 -0.001 0.000 0.291 121 R C 0.125 176.494 176.300 0.114 0.000 1.069 121 R CA 0.297 56.435 56.100 0.063 0.000 1.022 121 R CB 0.509 30.902 30.300 0.155 0.000 0.976 121 R HN 0.263 nan 8.270 nan 0.000 0.443 122 K N 2.652 123.013 120.400 -0.065 0.000 2.156 122 K HA 0.463 4.782 4.320 -0.001 0.000 0.254 122 K C -0.888 175.607 176.600 -0.175 0.000 0.950 122 K CA -0.411 55.880 56.287 0.007 0.000 0.849 122 K CB 1.205 33.689 32.500 -0.026 0.000 1.100 122 K HN 0.239 nan 8.250 nan 0.000 0.434 123 F N -0.110 119.836 119.950 -0.007 0.000 2.643 123 F HA 0.295 4.822 4.527 -0.001 0.000 0.314 123 F C -0.014 175.782 175.800 -0.007 0.000 1.096 123 F CA -1.004 56.992 58.000 -0.007 0.000 0.953 123 F CB 1.625 40.622 39.000 -0.006 0.000 1.345 123 F HN 0.362 nan 8.300 nan 0.000 0.468 124 D N 0.448 120.970 120.400 0.203 0.000 2.332 124 D HA 0.754 5.393 4.640 -0.001 0.000 0.252 124 D C -0.828 175.538 176.300 0.110 0.000 1.050 124 D CA -0.022 54.044 54.000 0.110 0.000 0.970 124 D CB 1.984 42.825 40.800 0.067 0.000 1.141 124 D HN 0.683 nan 8.370 nan 0.000 0.485 125 A N 0.785 123.644 122.820 0.066 0.000 2.606 125 A HA 0.627 4.946 4.320 -0.001 0.000 0.293 125 A C -0.964 176.644 177.584 0.039 0.000 1.082 125 A CA -0.721 51.347 52.037 0.052 0.000 0.685 125 A CB 1.773 20.796 19.000 0.038 0.000 1.284 125 A HN 0.393 nan 8.150 nan 0.000 0.408 126 K N 1.083 121.508 120.400 0.042 0.000 2.395 126 K HA 0.574 4.893 4.320 -0.001 0.000 0.247 126 K C -0.779 175.841 176.600 0.034 0.000 0.973 126 K CA -1.003 55.305 56.287 0.036 0.000 0.828 126 K CB 1.781 34.304 32.500 0.039 0.000 1.272 126 K HN 0.668 nan 8.250 nan 0.000 0.439 127 M N 2.217 121.832 119.600 0.024 0.000 2.238 127 M HA 0.021 4.500 4.480 -0.001 0.000 0.347 127 M C 0.948 177.256 176.300 0.013 0.000 1.173 127 M CA 0.407 55.716 55.300 0.015 0.000 1.147 127 M CB 1.126 33.735 32.600 0.014 0.000 1.547 127 M HN 0.696 nan 8.290 nan 0.000 0.455 128 V N 0.822 120.731 119.914 -0.007 0.000 3.431 128 V HA 0.620 4.740 4.120 -0.001 0.000 0.255 128 V C 0.304 176.374 176.094 -0.039 0.000 1.403 128 V CA 0.952 63.239 62.300 -0.023 0.000 1.101 128 V CB 0.995 32.786 31.823 -0.053 0.000 0.891 128 V HN 0.870 nan 8.190 nan 0.000 0.446 129 G N 0.653 109.427 108.800 -0.043 0.000 2.601 129 G HA2 0.632 4.591 3.960 -0.001 0.000 0.291 129 G HA3 0.632 4.591 3.960 -0.001 0.000 0.291 129 G C -1.612 173.270 174.900 -0.029 0.000 1.456 129 G CA -0.347 44.732 45.100 -0.035 0.000 0.804 129 G HN 0.714 nan 8.290 nan 0.000 0.499 130 K N -0.683 119.707 120.400 -0.017 0.000 2.578 130 K HA 0.748 5.068 4.320 -0.001 0.000 0.287 130 K C -2.211 174.384 176.600 -0.008 0.000 1.010 130 K CA -1.054 55.226 56.287 -0.013 0.000 0.889 130 K CB 2.768 35.266 32.500 -0.004 0.000 1.514 130 K HN 0.489 nan 8.250 nan 0.000 0.424 131 D N 0.822 121.219 120.400 -0.006 0.000 2.318 131 D HA 0.293 4.933 4.640 -0.001 0.000 0.233 131 D C -2.295 174.006 176.300 0.001 0.000 1.348 131 D CA -1.515 52.482 54.000 -0.004 0.000 0.983 131 D CB 1.933 42.728 40.800 -0.008 0.000 1.416 131 D HN 0.228 nan 8.370 nan 0.000 0.558 132 P HA -0.190 nan 4.420 nan 0.000 0.216 132 P C 1.563 178.863 177.300 -0.000 0.000 1.150 132 P CA 0.651 63.754 63.100 0.005 0.000 0.843 132 P CB 0.259 31.958 31.700 -0.001 0.000 0.787 133 R N 0.087 120.583 120.500 -0.006 0.000 2.115 133 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 133 R C 2.186 178.482 176.300 -0.006 0.000 1.133 133 R CA 2.494 58.587 56.100 -0.011 0.000 0.935 133 R CB -1.534 28.760 30.300 -0.010 0.000 0.853 133 R HN 0.337 nan 8.270 nan 0.000 0.433 134 S N -0.838 114.865 115.700 0.004 0.000 2.524 134 S HA 0.041 4.511 4.470 -0.001 0.000 0.215 134 S C 0.185 174.802 174.600 0.029 0.000 0.986 134 S CA 0.450 58.659 58.200 0.015 0.000 0.911 134 S CB 0.467 63.677 63.200 0.016 0.000 0.805 134 S HN 0.341 nan 8.310 nan 0.000 0.501 135 D N 0.106 120.526 120.400 0.032 0.000 3.017 135 D HA -0.123 4.516 4.640 -0.001 0.000 0.220 135 D C -0.921 175.399 176.300 0.033 0.000 1.141 135 D CA 0.500 54.537 54.000 0.063 0.000 0.848 135 D CB -1.531 39.342 40.800 0.121 0.000 1.102 135 D HN 0.432 nan 8.370 nan 0.000 0.427 136 I N 0.486 121.063 120.570 0.011 0.000 2.404 136 I HA 0.748 4.917 4.170 -0.001 0.000 0.293 136 I C 0.822 176.927 176.117 -0.020 0.000 0.992 136 I CA -0.746 60.550 61.300 -0.007 0.000 1.149 136 I CB 0.983 38.979 38.000 -0.006 0.000 1.315 136 I HN 0.176 nan 8.210 nan 0.000 0.446 137 A N 7.070 129.870 122.820 -0.033 0.000 2.479 137 A HA 0.869 5.189 4.320 -0.001 0.000 0.296 137 A C -1.480 176.075 177.584 -0.047 0.000 1.121 137 A CA -0.621 51.394 52.037 -0.037 0.000 0.743 137 A CB 2.364 21.343 19.000 -0.035 0.000 1.323 137 A HN 0.656 nan 8.150 nan 0.000 0.415 138 L N 2.136 123.326 121.223 -0.055 0.000 2.406 138 L HA 0.632 4.972 4.340 -0.001 0.000 0.272 138 L C -1.082 175.758 176.870 -0.050 0.000 0.980 138 L CA -0.672 54.123 54.840 -0.076 0.000 0.831 138 L CB 1.407 43.376 42.059 -0.150 0.000 1.253 138 L HN 0.839 nan 8.230 nan 0.000 0.406 139 I N 1.050 121.611 120.570 -0.015 0.000 2.910 139 I HA 0.602 4.772 4.170 -0.001 0.000 0.310 139 I C -0.954 175.216 176.117 0.087 0.000 1.043 139 I CA -0.735 60.578 61.300 0.021 0.000 1.053 139 I CB 2.111 40.118 38.000 0.013 0.000 1.242 139 I HN 0.648 nan 8.210 nan 0.000 0.452 140 Q N 3.692 123.557 119.800 0.109 0.000 2.321 140 Q HA 0.549 4.888 4.340 -0.001 0.000 0.270 140 Q C -1.403 174.632 176.000 0.058 0.000 1.032 140 Q CA -0.770 55.127 55.803 0.155 0.000 0.784 140 Q CB 2.203 31.080 28.738 0.231 0.000 1.264 140 Q HN 0.753 nan 8.270 nan 0.000 0.448 141 I N 3.738 124.308 120.570 -0.001 0.000 2.588 141 I HA -0.004 4.166 4.170 -0.001 0.000 0.283 141 I C 0.284 176.411 176.117 0.017 0.000 1.119 141 I CA -0.161 61.121 61.300 -0.031 0.000 1.419 141 I CB 0.773 38.651 38.000 -0.203 0.000 1.394 141 I HN 0.494 nan 8.210 nan 0.000 0.562 142 Q N 6.252 126.107 119.800 0.092 0.000 2.286 142 Q HA 0.151 4.491 4.340 -0.001 0.000 0.257 142 Q C -0.222 175.876 176.000 0.163 0.000 0.941 142 Q CA -0.291 55.572 55.803 0.100 0.000 0.912 142 Q CB 0.649 29.445 28.738 0.097 0.000 1.192 142 Q HN 0.557 nan 8.270 nan 0.000 0.410 143 N N 1.265 120.027 118.700 0.104 0.000 2.642 143 N HA -0.125 4.614 4.740 -0.001 0.000 0.269 143 N C -2.462 173.184 175.510 0.226 0.000 1.073 143 N CA 0.368 53.491 53.050 0.122 0.000 0.748 143 N CB -1.093 37.457 38.487 0.105 0.000 0.894 143 N HN 0.442 nan 8.380 nan 0.000 0.548 144 P HA 0.262 nan 4.420 nan 0.000 0.285 144 P C -0.319 177.032 177.300 0.084 0.000 1.259 144 P CA 0.077 63.190 63.100 0.022 0.000 0.794 144 P CB 1.395 33.002 31.700 -0.155 0.000 0.940 145 K N 2.978 123.481 120.400 0.171 0.000 2.482 145 K HA 0.244 4.563 4.320 -0.001 0.000 0.251 145 K C -0.463 176.194 176.600 0.096 0.000 0.936 145 K CA -0.522 55.843 56.287 0.131 0.000 0.791 145 K CB 0.691 33.290 32.500 0.164 0.000 1.213 145 K HN 0.318 nan 8.250 nan 0.000 0.428 146 N N 2.363 121.085 118.700 0.038 0.000 2.696 146 N HA -0.216 4.524 4.740 -0.001 0.000 0.256 146 N C -1.176 174.334 175.510 0.000 0.000 1.031 146 N CA 0.684 53.748 53.050 0.022 0.000 0.730 146 N CB -0.887 37.626 38.487 0.042 0.000 0.894 146 N HN 0.350 nan 8.380 nan 0.000 0.544 147 L N 0.412 121.610 121.223 -0.042 0.000 2.344 147 L HA 0.496 4.836 4.340 -0.001 0.000 0.272 147 L C 0.792 177.631 176.870 -0.053 0.000 1.035 147 L CA -0.077 54.717 54.840 -0.077 0.000 0.807 147 L CB 1.662 43.635 42.059 -0.144 0.000 1.237 147 L HN 0.106 nan 8.230 nan 0.000 0.442 148 T N 2.000 116.526 114.554 -0.048 0.000 2.792 148 T HA 0.763 5.112 4.350 -0.001 0.000 0.280 148 T C -0.332 174.348 174.700 -0.033 0.000 0.990 148 T CA -0.567 61.514 62.100 -0.032 0.000 0.960 148 T CB 1.459 70.316 68.868 -0.019 0.000 0.939 148 T HN 0.686 nan 8.240 nan 0.000 0.439 149 A N 3.146 125.950 122.820 -0.026 0.000 2.306 149 A HA 0.760 5.080 4.320 -0.001 0.000 0.314 149 A C 0.012 177.590 177.584 -0.010 0.000 1.164 149 A CA -0.703 51.323 52.037 -0.019 0.000 0.822 149 A CB 0.293 19.285 19.000 -0.014 0.000 1.130 149 A HN 0.885 nan 8.150 nan 0.000 0.496 150 I N 0.861 121.427 120.570 -0.006 0.000 2.779 150 I HA 0.226 4.395 4.170 -0.001 0.000 0.285 150 I C 0.575 176.692 176.117 0.000 0.000 1.134 150 I CA 0.006 61.304 61.300 -0.002 0.000 1.398 150 I CB 0.689 38.689 38.000 -0.000 0.000 1.404 150 I HN 0.635 nan 8.210 nan 0.000 0.587 151 K N 7.753 128.154 120.400 0.001 0.000 2.211 151 K HA 0.394 4.713 4.320 -0.001 0.000 0.275 151 K C -0.964 175.638 176.600 0.003 0.000 1.024 151 K CA -0.551 55.737 56.287 0.002 0.000 0.887 151 K CB 0.772 33.274 32.500 0.002 0.000 1.084 151 K HN 0.646 nan 8.250 nan 0.000 0.463 152 M N 2.938 122.539 119.600 0.001 0.000 2.274 152 M HA 0.293 4.773 4.480 -0.001 0.000 0.344 152 M C 0.041 176.340 176.300 -0.001 0.000 1.161 152 M CA -0.456 54.844 55.300 -0.001 0.000 1.126 152 M CB 1.635 34.232 32.600 -0.005 0.000 1.522 152 M HN 0.714 nan 8.290 nan 0.000 0.461 153 A N 1.199 124.019 122.820 -0.001 0.000 2.288 153 A HA 0.411 4.731 4.320 -0.001 0.000 0.328 153 A C -0.829 176.751 177.584 -0.007 0.000 1.123 153 A CA -0.647 51.391 52.037 0.001 0.000 0.861 153 A CB 0.790 19.796 19.000 0.010 0.000 1.272 153 A HN 0.730 nan 8.150 nan 0.000 0.490 154 D N 0.699 121.096 120.400 -0.005 0.000 2.374 154 D HA 0.270 4.910 4.640 -0.001 0.000 0.240 154 D C 1.066 177.358 176.300 -0.013 0.000 1.229 154 D CA 0.387 54.379 54.000 -0.014 0.000 0.895 154 D CB 0.451 41.247 40.800 -0.006 0.000 1.046 154 D HN 0.284 nan 8.370 nan 0.000 0.498 155 S N 2.896 118.572 115.700 -0.041 0.000 2.380 155 S HA -0.211 4.259 4.470 -0.001 0.000 0.229 155 S C 1.233 175.835 174.600 0.003 0.000 1.043 155 S CA 1.164 59.338 58.200 -0.045 0.000 1.038 155 S CB -0.072 63.022 63.200 -0.177 0.000 0.872 155 S HN 0.617 nan 8.310 nan 0.000 0.456 156 D N 1.588 121.975 120.400 -0.022 0.000 2.271 156 D HA -0.074 4.565 4.640 -0.001 0.000 0.207 156 D C 1.738 178.074 176.300 0.060 0.000 0.983 156 D CA 1.124 55.145 54.000 0.035 0.000 0.878 156 D CB -0.275 40.531 40.800 0.010 0.000 0.920 156 D HN 0.493 nan 8.370 nan 0.000 0.479 157 A N 0.201 123.045 122.820 0.040 0.000 2.238 157 A HA 0.086 4.406 4.320 -0.001 0.000 0.208 157 A C 1.134 178.747 177.584 0.049 0.000 1.177 157 A CA -0.127 51.934 52.037 0.039 0.000 0.804 157 A CB -0.182 18.834 19.000 0.026 0.000 0.823 157 A HN 0.145 nan 8.150 nan 0.000 0.482 158 L N 0.960 122.226 121.223 0.072 0.000 2.416 158 L HA 0.222 4.562 4.340 -0.001 0.000 0.272 158 L C 0.447 177.351 176.870 0.056 0.000 1.161 158 L CA 0.082 54.966 54.840 0.073 0.000 0.845 158 L CB 0.552 42.680 42.059 0.116 0.000 1.119 158 L HN 0.362 nan 8.230 nan 0.000 0.464 159 R N 1.885 122.399 120.500 0.024 0.000 2.803 159 R HA 0.316 4.655 4.340 -0.001 0.000 0.276 159 R C 0.668 176.950 176.300 -0.030 0.000 0.978 159 R CA -0.879 55.219 56.100 -0.002 0.000 0.939 159 R CB 2.096 32.391 30.300 -0.008 0.000 1.179 159 R HN 0.351 nan 8.270 nan 0.000 0.472 160 V N 1.360 121.245 119.914 -0.049 0.000 2.220 160 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 160 V C 2.077 178.106 176.094 -0.108 0.000 1.049 160 V CA 2.599 64.855 62.300 -0.074 0.000 1.003 160 V CB -0.607 31.169 31.823 -0.077 0.000 0.634 160 V HN 1.119 nan 8.190 nan 0.000 0.444 161 G N -0.359 108.370 108.800 -0.118 0.000 2.615 161 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.213 161 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.213 161 G C 0.235 174.955 174.900 -0.300 0.000 1.135 161 G CA 0.266 45.252 45.100 -0.189 0.000 0.772 161 G HN 0.505 nan 8.290 nan 0.000 0.542 162 D N -0.295 119.986 120.400 -0.198 0.000 2.424 162 D HA 0.203 4.843 4.640 -0.001 0.000 0.244 162 D C -0.066 176.106 176.300 -0.212 0.000 1.134 162 D CA 0.031 53.932 54.000 -0.166 0.000 0.881 162 D CB 0.424 41.200 40.800 -0.040 0.000 1.191 162 D HN 0.248 nan 8.370 nan 0.000 0.445 163 Y N 0.701 121.003 120.300 0.002 0.000 2.377 163 Y HA 0.281 4.830 4.550 -0.001 0.000 0.330 163 Y C 1.393 177.296 175.900 0.004 0.000 1.108 163 Y CA -0.265 57.836 58.100 0.002 0.000 1.308 163 Y CB 0.770 39.231 38.460 0.002 0.000 1.216 163 Y HN 0.196 nan 8.280 nan 0.000 0.518 164 T N -0.583 114.057 114.554 0.143 0.000 2.916 164 T HA 0.850 5.200 4.350 -0.001 0.000 0.292 164 T C -1.205 173.543 174.700 0.079 0.000 1.064 164 T CA -0.907 61.245 62.100 0.087 0.000 1.011 164 T CB 1.635 70.530 68.868 0.046 0.000 1.152 164 T HN 0.314 nan 8.240 nan 0.000 0.510 165 V N 0.725 120.672 119.914 0.055 0.000 2.686 165 V HA 0.789 4.908 4.120 -0.001 0.000 0.306 165 V C -0.187 175.926 176.094 0.031 0.000 1.065 165 V CA -0.986 61.339 62.300 0.042 0.000 0.894 165 V CB 1.628 33.471 31.823 0.035 0.000 1.004 165 V HN 1.381 nan 8.190 nan 0.000 0.424 166 A N 5.855 128.690 122.820 0.025 0.000 2.304 166 A HA 0.927 5.247 4.320 -0.001 0.000 0.323 166 A C -0.815 176.776 177.584 0.011 0.000 1.195 166 A CA -0.468 51.581 52.037 0.019 0.000 0.826 166 A CB 0.676 19.688 19.000 0.019 0.000 1.184 166 A HN 0.760 nan 8.150 nan 0.000 0.496 167 I N 1.974 122.548 120.570 0.007 0.000 2.433 167 I HA 0.690 4.859 4.170 -0.001 0.000 0.292 167 I C 0.649 176.760 176.117 -0.009 0.000 1.001 167 I CA -0.240 61.060 61.300 -0.000 0.000 1.119 167 I CB 2.366 40.367 38.000 0.003 0.000 1.289 167 I HN 0.803 nan 8.210 nan 0.000 0.438 168 G N 3.493 112.279 108.800 -0.025 0.000 2.663 168 G HA2 0.269 4.228 3.960 -0.001 0.000 0.299 168 G HA3 0.269 4.228 3.960 -0.001 0.000 0.299 168 G C -1.614 173.248 174.900 -0.062 0.000 1.372 168 G CA -0.617 44.459 45.100 -0.040 0.000 0.781 168 G HN 0.625 nan 8.290 nan 0.000 0.491 169 N N 0.729 119.382 118.700 -0.077 0.000 2.765 169 N HA 0.281 5.021 4.740 -0.001 0.000 0.277 169 N C -1.485 173.929 175.510 -0.159 0.000 1.750 169 N CA -1.705 51.293 53.050 -0.086 0.000 0.827 169 N CB 1.604 40.070 38.487 -0.035 0.000 1.200 169 N HN 0.201 nan 8.380 nan 0.000 0.494 170 P HA -0.080 nan 4.420 nan 0.000 0.222 170 P C 0.061 176.961 177.300 -0.666 0.000 1.147 170 P CA 1.071 63.800 63.100 -0.620 0.000 0.790 170 P CB 0.011 31.109 31.700 -1.003 0.000 0.780 171 F N -2.512 117.457 119.950 0.031 0.000 2.856 171 F HA 0.418 4.944 4.527 -0.001 0.000 0.338 171 F C 1.537 177.351 175.800 0.023 0.000 1.100 171 F CA 0.025 58.041 58.000 0.027 0.000 1.150 171 F CB 0.187 39.201 39.000 0.023 0.000 1.101 171 F HN -0.048 nan 8.300 nan 0.000 0.548 172 G N 1.983 110.858 108.800 0.125 0.000 2.143 172 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.249 172 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.249 172 G C 0.840 175.797 174.900 0.096 0.000 0.981 172 G CA 0.611 45.764 45.100 0.088 0.000 0.665 172 G HN 0.337 nan 8.290 nan 0.000 0.528 173 L N -1.727 119.577 121.223 0.136 0.000 2.607 173 L HA 0.599 4.938 4.340 -0.001 0.000 0.228 173 L C 0.972 177.892 176.870 0.084 0.000 1.123 173 L CA 1.224 56.133 54.840 0.115 0.000 0.890 173 L CB -1.383 40.771 42.059 0.158 0.000 1.103 173 L HN 1.719 nan 8.230 nan 0.000 0.468 174 G N 0.192 109.032 108.800 0.067 0.000 2.270 174 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.268 174 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.268 174 G C -1.510 173.406 174.900 0.027 0.000 1.312 174 G CA -0.652 44.474 45.100 0.044 0.000 1.050 174 G HN 0.200 nan 8.290 nan 0.000 0.474 175 E N 0.091 120.303 120.200 0.021 0.000 2.301 175 E HA 0.671 5.020 4.350 -0.001 0.000 0.275 175 E C -0.256 176.349 176.600 0.008 0.000 1.030 175 E CA 0.085 56.489 56.400 0.006 0.000 0.852 175 E CB 1.503 31.208 29.700 0.008 0.000 1.060 175 E HN 0.510 nan 8.360 nan 0.000 0.401 176 T N 1.705 116.251 114.554 -0.013 0.000 2.841 176 T HA 0.486 4.836 4.350 -0.001 0.000 0.285 176 T C -0.887 173.809 174.700 -0.006 0.000 0.991 176 T CA -0.667 61.429 62.100 -0.007 0.000 0.966 176 T CB 0.978 69.818 68.868 -0.046 0.000 0.962 176 T HN 0.112 nan 8.240 nan 0.000 0.438 177 V N 3.950 123.870 119.914 0.010 0.000 2.513 177 V HA 0.787 4.907 4.120 -0.001 0.000 0.299 177 V C 0.362 176.466 176.094 0.017 0.000 1.035 177 V CA -0.753 61.553 62.300 0.011 0.000 0.889 177 V CB 1.749 33.580 31.823 0.014 0.000 0.988 177 V HN 1.111 nan 8.190 nan 0.000 0.440 178 T N 0.614 115.178 114.554 0.017 0.000 2.906 178 T HA 0.805 5.155 4.350 -0.001 0.000 0.295 178 T C -0.383 174.334 174.700 0.029 0.000 1.075 178 T CA -0.635 61.479 62.100 0.023 0.000 1.005 178 T CB 1.992 70.873 68.868 0.021 0.000 1.136 178 T HN 0.796 nan 8.240 nan 0.000 0.498 179 S N -0.083 115.639 115.700 0.036 0.000 2.638 179 S HA 1.029 5.498 4.470 -0.001 0.000 0.302 179 S C 0.148 174.784 174.600 0.059 0.000 1.096 179 S CA -0.307 57.924 58.200 0.052 0.000 0.953 179 S CB 1.664 64.897 63.200 0.056 0.000 1.107 179 S HN 1.708 nan 8.310 nan 0.000 0.503 180 G N 0.007 108.857 108.800 0.083 0.000 2.450 180 G HA2 0.551 4.510 3.960 -0.001 0.000 0.273 180 G HA3 0.551 4.510 3.960 -0.001 0.000 0.273 180 G C -1.482 173.454 174.900 0.060 0.000 1.221 180 G CA -0.257 44.880 45.100 0.062 0.000 0.900 180 G HN 1.528 nan 8.290 nan 0.000 0.483 181 I N -2.406 118.148 120.570 -0.026 0.000 3.191 181 I HA 0.777 4.947 4.170 -0.001 0.000 0.313 181 I C -0.678 175.385 176.117 -0.090 0.000 1.193 181 I CA -1.471 59.762 61.300 -0.111 0.000 0.968 181 I CB 2.018 39.874 38.000 -0.240 0.000 1.262 181 I HN 0.345 nan 8.210 nan 0.000 0.456 182 V N 3.128 122.982 119.914 -0.099 0.000 2.421 182 V HA 0.108 4.228 4.120 -0.001 0.000 0.271 182 V C 1.041 177.077 176.094 -0.097 0.000 1.031 182 V CA 0.304 62.559 62.300 -0.076 0.000 1.032 182 V CB 0.249 32.041 31.823 -0.052 0.000 1.009 182 V HN 0.922 nan 8.190 nan 0.000 0.477 183 S N 3.339 118.976 115.700 -0.105 0.000 2.348 183 S HA 0.236 4.705 4.470 -0.001 0.000 0.219 183 S C 0.804 175.335 174.600 -0.115 0.000 1.033 183 S CA 1.000 59.131 58.200 -0.115 0.000 0.974 183 S CB 0.140 63.259 63.200 -0.134 0.000 0.868 183 S HN 0.961 nan 8.310 nan 0.000 0.459 184 A N -0.215 122.528 122.820 -0.129 0.000 2.475 184 A HA 0.796 5.115 4.320 -0.001 0.000 0.301 184 A C -0.404 177.088 177.584 -0.154 0.000 1.059 184 A CA -0.660 51.297 52.037 -0.132 0.000 0.710 184 A CB 1.025 19.945 19.000 -0.134 0.000 1.288 184 A HN 0.260 nan 8.150 nan 0.000 0.408 185 L N 1.043 122.146 121.223 -0.200 0.000 2.726 185 L HA 0.554 4.893 4.340 -0.001 0.000 0.220 185 L C 1.710 178.230 176.870 -0.583 0.000 1.692 185 L CA -0.301 54.326 54.840 -0.355 0.000 2.831 185 L CB -0.326 41.597 42.059 -0.227 0.000 2.626 185 L HN 0.939 nan 8.230 nan 0.000 0.786 196 E N -0.327 119.918 120.200 0.075 0.000 2.310 196 E HA 0.557 4.906 4.350 -0.001 0.000 0.243 196 E C -1.623 175.052 176.600 0.125 0.000 1.027 196 E CA -1.360 55.081 56.400 0.069 0.000 0.887 196 E CB 1.193 30.889 29.700 -0.008 0.000 1.828 196 E HN 0.407 nan 8.360 nan 0.000 0.456 197 N N -0.181 118.595 118.700 0.126 0.000 2.883 197 N HA -0.171 4.569 4.740 -0.001 0.000 0.277 197 N C -0.499 175.175 175.510 0.274 0.000 1.707 197 N CA 0.532 53.703 53.050 0.201 0.000 1.494 197 N CB -0.998 37.616 38.487 0.212 0.000 0.821 197 N HN 0.704 nan 8.380 nan 0.000 0.482 198 F N 1.852 121.865 119.950 0.105 0.000 2.111 198 F HA -0.084 4.442 4.527 -0.001 0.000 0.300 198 F C 1.169 177.015 175.800 0.076 0.000 1.088 198 F CA 1.568 59.617 58.000 0.081 0.000 1.243 198 F CB 0.241 39.272 39.000 0.052 0.000 0.996 198 F HN 0.555 nan 8.300 nan 0.000 0.483 199 I N 0.319 121.071 120.570 0.304 0.000 2.441 199 I HA 0.253 4.422 4.170 -0.001 0.000 0.295 199 I C -0.438 175.703 176.117 0.040 0.000 0.994 199 I CA -0.577 60.816 61.300 0.155 0.000 1.144 199 I CB 1.708 39.826 38.000 0.197 0.000 1.314 199 I HN -0.043 nan 8.210 nan 0.000 0.445 200 Q N 4.202 123.951 119.800 -0.084 0.000 2.340 200 Q HA 0.599 4.938 4.340 -0.001 0.000 0.268 200 Q C -1.152 174.740 176.000 -0.180 0.000 1.031 200 Q CA -0.422 55.229 55.803 -0.253 0.000 0.804 200 Q CB 2.386 30.922 28.738 -0.337 0.000 1.286 200 Q HN 0.706 nan 8.270 nan 0.000 0.448 201 T N 0.919 115.362 114.554 -0.185 0.000 2.889 201 T HA 0.172 4.522 4.350 -0.001 0.000 0.315 201 T C -0.531 174.109 174.700 -0.101 0.000 1.291 201 T CA -0.499 61.533 62.100 -0.113 0.000 1.028 201 T CB 1.041 69.876 68.868 -0.055 0.000 1.235 201 T HN 0.768 nan 8.240 nan 0.000 0.491 202 D N 1.893 122.250 120.400 -0.072 0.000 2.340 202 D HA 0.168 4.808 4.640 -0.001 0.000 0.220 202 D C 1.585 177.874 176.300 -0.017 0.000 1.039 202 D CA 0.423 54.395 54.000 -0.047 0.000 0.866 202 D CB -0.162 40.613 40.800 -0.041 0.000 0.913 202 D HN 0.508 nan 8.370 nan 0.000 0.523 203 A N 0.055 122.868 122.820 -0.011 0.000 2.206 203 A HA 0.470 4.790 4.320 -0.001 0.000 0.211 203 A C 1.147 178.738 177.584 0.012 0.000 1.158 203 A CA 0.603 52.647 52.037 0.012 0.000 0.761 203 A CB -0.065 18.948 19.000 0.022 0.000 0.801 203 A HN 0.407 nan 8.150 nan 0.000 0.473 204 A N 0.438 123.260 122.820 0.004 0.000 2.497 204 A HA 0.556 4.876 4.320 -0.001 0.000 0.280 204 A C -0.434 177.160 177.584 0.016 0.000 1.065 204 A CA -0.643 51.402 52.037 0.014 0.000 0.781 204 A CB 0.534 19.547 19.000 0.021 0.000 1.289 204 A HN 0.090 nan 8.150 nan 0.000 0.415 205 I N 1.358 121.942 120.570 0.024 0.000 2.813 205 I HA -0.032 4.137 4.170 -0.001 0.000 0.287 205 I C 1.150 177.301 176.117 0.057 0.000 1.196 205 I CA 0.120 61.441 61.300 0.035 0.000 1.421 205 I CB -0.017 38.006 38.000 0.038 0.000 1.365 205 I HN 0.839 nan 8.210 nan 0.000 0.591 206 N N 4.463 123.214 118.700 0.084 0.000 2.543 206 N HA 0.033 4.773 4.740 -0.001 0.000 0.289 206 N C -0.520 175.038 175.510 0.080 0.000 1.223 206 N CA -0.338 52.790 53.050 0.129 0.000 1.080 206 N CB 0.056 38.663 38.487 0.200 0.000 1.450 206 N HN 0.319 nan 8.380 nan 0.000 0.501 207 R N 0.534 121.068 120.500 0.057 0.000 2.562 207 R HA 0.307 4.646 4.340 -0.001 0.000 0.298 207 R C 1.098 177.396 176.300 -0.002 0.000 0.961 207 R CA -0.565 55.551 56.100 0.028 0.000 0.881 207 R CB 1.556 31.870 30.300 0.023 0.000 1.159 207 R HN 0.426 nan 8.270 nan 0.000 0.450 208 G N 1.528 110.309 108.800 -0.032 0.000 2.776 208 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.209 208 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.209 208 G C 0.563 175.416 174.900 -0.079 0.000 1.145 208 G CA 0.370 45.405 45.100 -0.109 0.000 0.791 208 G HN 0.682 nan 8.290 nan 0.000 0.530 209 N N -1.101 117.596 118.700 -0.005 0.000 2.227 209 N HA 0.050 4.790 4.740 -0.001 0.000 0.196 209 N C 0.053 175.576 175.510 0.022 0.000 1.142 209 N CA -0.090 52.977 53.050 0.028 0.000 0.887 209 N CB 0.392 38.883 38.487 0.007 0.000 1.022 209 N HN -0.082 nan 8.380 nan 0.000 0.500 210 S N 0.208 115.919 115.700 0.019 0.000 2.404 210 S HA 0.633 5.103 4.470 -0.001 0.000 0.309 210 S C 0.241 174.884 174.600 0.071 0.000 1.076 210 S CA -0.568 57.644 58.200 0.019 0.000 1.095 210 S CB 1.103 64.309 63.200 0.009 0.000 0.972 210 S HN 0.550 nan 8.310 nan 0.000 0.484 211 G N 1.844 110.689 108.800 0.076 0.000 3.364 211 G HA2 0.793 4.752 3.960 -0.001 0.000 0.191 211 G HA3 0.793 4.752 3.960 -0.001 0.000 0.191 211 G C 0.399 175.325 174.900 0.044 0.000 1.352 211 G CA 0.033 45.190 45.100 0.095 0.000 0.758 211 G HN 1.194 nan 8.290 nan 0.000 0.730 212 G N -0.885 107.928 108.800 0.022 0.000 2.750 212 G HA2 0.365 4.324 3.960 -0.001 0.000 0.228 212 G HA3 0.365 4.324 3.960 -0.001 0.000 0.228 212 G C 0.356 175.265 174.900 0.016 0.000 1.367 212 G CA 0.194 45.299 45.100 0.009 0.000 0.871 212 G HN 1.934 nan 8.290 nan 0.000 0.560 213 A N -0.585 122.242 122.820 0.011 0.000 2.351 213 A HA 0.666 4.986 4.320 -0.001 0.000 0.257 213 A C 0.264 177.861 177.584 0.022 0.000 1.087 213 A CA -0.112 51.934 52.037 0.015 0.000 0.798 213 A CB 0.949 19.955 19.000 0.010 0.000 1.033 213 A HN 1.555 nan 8.150 nan 0.000 0.488 214 L N 3.523 124.762 121.223 0.026 0.000 2.342 214 L HA 0.545 4.884 4.340 -0.001 0.000 0.276 214 L C -1.114 175.773 176.870 0.030 0.000 0.997 214 L CA -0.232 54.627 54.840 0.032 0.000 0.838 214 L CB 1.166 43.250 42.059 0.041 0.000 1.224 214 L HN 0.505 nan 8.230 nan 0.000 0.416 215 V N 4.311 124.243 119.914 0.030 0.000 2.864 215 V HA 0.446 4.565 4.120 -0.001 0.000 0.314 215 V C -0.119 175.999 176.094 0.039 0.000 1.073 215 V CA -0.870 61.448 62.300 0.029 0.000 0.956 215 V CB 2.492 34.328 31.823 0.023 0.000 1.023 215 V HN 0.920 nan 8.190 nan 0.000 0.435 216 N N 2.673 121.396 118.700 0.039 0.000 2.447 216 N HA 0.284 5.024 4.740 -0.001 0.000 0.271 216 N C 0.537 176.075 175.510 0.047 0.000 1.226 216 N CA -0.690 52.391 53.050 0.052 0.000 0.980 216 N CB 0.360 38.876 38.487 0.049 0.000 1.206 216 N HN 0.261 nan 8.380 nan 0.000 0.558 217 L N -0.239 121.018 121.223 0.058 0.000 2.187 217 L HA -0.057 4.282 4.340 -0.001 0.000 0.213 217 L C 1.081 177.963 176.870 0.019 0.000 1.100 217 L CA 1.366 56.227 54.840 0.034 0.000 0.765 217 L CB -1.470 40.609 42.059 0.033 0.000 0.904 217 L HN 0.614 nan 8.230 nan 0.000 0.437 218 N N -0.025 118.689 118.700 0.023 0.000 2.449 218 N HA 0.054 4.793 4.740 -0.001 0.000 0.191 218 N C 1.261 176.779 175.510 0.013 0.000 1.161 218 N CA 0.849 53.908 53.050 0.015 0.000 0.863 218 N CB 0.167 38.664 38.487 0.017 0.000 0.980 218 N HN 0.362 nan 8.380 nan 0.000 0.458 219 G N 1.000 109.809 108.800 0.015 0.000 2.198 219 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 219 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 219 G C -0.304 174.603 174.900 0.012 0.000 1.025 219 G CA 0.063 45.171 45.100 0.013 0.000 0.769 219 G HN 0.421 nan 8.290 nan 0.000 0.507 220 E N -1.058 119.151 120.200 0.015 0.000 2.202 220 E HA 0.566 4.915 4.350 -0.001 0.000 0.272 220 E C 0.005 176.614 176.600 0.015 0.000 0.951 220 E CA -1.178 55.230 56.400 0.013 0.000 0.813 220 E CB 1.918 31.626 29.700 0.013 0.000 1.151 220 E HN 0.180 nan 8.360 nan 0.000 0.398 221 L N 4.227 125.457 121.223 0.011 0.000 2.433 221 L HA 0.116 4.456 4.340 -0.001 0.000 0.275 221 L C 0.463 177.340 176.870 0.012 0.000 1.128 221 L CA 0.587 55.434 54.840 0.012 0.000 0.875 221 L CB 0.138 42.201 42.059 0.007 0.000 1.171 221 L HN 0.643 nan 8.230 nan 0.000 0.463 222 I N 1.703 122.285 120.570 0.020 0.000 3.941 222 I HA 0.607 4.777 4.170 -0.001 0.000 0.321 222 I C 0.738 176.871 176.117 0.026 0.000 1.284 222 I CA 0.223 61.537 61.300 0.023 0.000 1.226 222 I CB -0.019 38.003 38.000 0.037 0.000 1.045 222 I HN 0.628 nan 8.210 nan 0.000 0.420 223 G N 1.387 110.204 108.800 0.028 0.000 2.356 223 G HA2 0.456 4.416 3.960 -0.001 0.000 0.294 223 G HA3 0.456 4.416 3.960 -0.001 0.000 0.294 223 G C -1.842 173.079 174.900 0.035 0.000 1.423 223 G CA -0.544 44.577 45.100 0.035 0.000 0.806 223 G HN -0.037 nan 8.290 nan 0.000 0.527 224 I N 1.133 121.728 120.570 0.041 0.000 2.406 224 I HA 0.309 4.478 4.170 -0.001 0.000 0.290 224 I C 0.028 176.183 176.117 0.064 0.000 0.999 224 I CA -0.996 60.328 61.300 0.040 0.000 1.124 224 I CB 1.091 39.107 38.000 0.027 0.000 1.289 224 I HN 0.498 nan 8.210 nan 0.000 0.441 225 N N 3.211 121.950 118.700 0.065 0.000 2.518 225 N HA 0.387 5.126 4.740 -0.001 0.000 0.266 225 N C -0.031 175.545 175.510 0.111 0.000 1.196 225 N CA 0.267 53.370 53.050 0.088 0.000 0.947 225 N CB 1.143 39.673 38.487 0.071 0.000 1.098 225 N HN 0.614 nan 8.380 nan 0.000 0.450 226 T N -0.183 114.453 114.554 0.135 0.000 2.816 226 T HA 0.696 5.045 4.350 -0.001 0.000 0.299 226 T C -1.662 173.101 174.700 0.105 0.000 1.230 226 T CA -0.618 61.567 62.100 0.142 0.000 1.007 226 T CB 1.110 70.051 68.868 0.122 0.000 1.289 226 T HN 0.456 nan 8.240 nan 0.000 0.508 227 A N 2.481 125.317 122.820 0.027 0.000 2.325 227 A HA 0.821 5.141 4.320 -0.001 0.000 0.333 227 A C -0.302 177.213 177.584 -0.116 0.000 1.155 227 A CA -0.790 51.216 52.037 -0.052 0.000 0.814 227 A CB 0.479 19.389 19.000 -0.150 0.000 1.206 227 A HN 0.910 nan 8.150 nan 0.000 0.482 239 G N 2.242 110.927 108.800 -0.192 0.000 2.454 239 G HA2 0.754 4.713 3.960 -0.001 0.000 0.329 239 G HA3 0.754 4.713 3.960 -0.001 0.000 0.329 239 G C -1.862 172.840 174.900 -0.330 0.000 1.177 239 G CA -0.342 44.696 45.100 -0.103 0.000 0.951 239 G HN 0.261 nan 8.290 nan 0.000 0.485 240 F N 0.163 120.140 119.950 0.045 0.000 2.507 240 F HA 0.743 5.270 4.527 -0.001 0.000 0.325 240 F C 0.441 176.275 175.800 0.056 0.000 1.116 240 F CA -1.033 56.999 58.000 0.054 0.000 0.930 240 F CB 2.502 41.533 39.000 0.051 0.000 1.146 240 F HN 0.648 nan 8.300 nan 0.000 0.447 241 A N 3.362 126.315 122.820 0.221 0.000 2.414 241 A HA 0.781 5.100 4.320 -0.001 0.000 0.306 241 A C -0.956 176.730 177.584 0.170 0.000 1.054 241 A CA -0.741 51.394 52.037 0.163 0.000 0.724 241 A CB 1.073 20.140 19.000 0.112 0.000 1.267 241 A HN 0.609 nan 8.150 nan 0.000 0.418 242 I N 3.508 124.153 120.570 0.126 0.000 2.517 242 I HA 0.196 4.365 4.170 -0.001 0.000 0.285 242 I C -1.960 174.197 176.117 0.067 0.000 1.106 242 I CA -1.602 59.758 61.300 0.100 0.000 1.402 242 I CB 0.314 38.348 38.000 0.056 0.000 1.399 242 I HN 0.404 nan 8.210 nan 0.000 0.535 243 P HA 0.055 nan 4.420 nan 0.000 0.269 243 P C 0.867 178.124 177.300 -0.073 0.000 1.209 243 P CA -0.124 62.956 63.100 -0.033 0.000 0.776 243 P CB 0.621 32.181 31.700 -0.233 0.000 0.876 244 S N 2.305 117.975 115.700 -0.051 0.000 2.372 244 S HA -0.291 4.179 4.470 -0.001 0.000 0.227 244 S C 1.546 176.105 174.600 -0.070 0.000 1.044 244 S CA 1.836 60.009 58.200 -0.045 0.000 1.050 244 S CB -1.606 61.577 63.200 -0.027 0.000 0.901 244 S HN 0.530 nan 8.310 nan 0.000 0.447 245 N N 0.759 119.394 118.700 -0.110 0.000 2.104 245 N HA -0.065 4.674 4.740 -0.001 0.000 0.190 245 N C 1.944 177.389 175.510 -0.109 0.000 1.024 245 N CA 1.463 54.447 53.050 -0.111 0.000 0.853 245 N CB -0.257 38.142 38.487 -0.148 0.000 1.008 245 N HN 0.252 nan 8.380 nan 0.000 0.424 246 M N 1.062 120.576 119.600 -0.144 0.000 2.117 246 M HA -0.106 4.374 4.480 -0.001 0.000 0.262 246 M C 2.059 178.323 176.300 -0.060 0.000 1.065 246 M CA 1.262 56.498 55.300 -0.106 0.000 1.114 246 M CB -0.569 31.963 32.600 -0.113 0.000 1.361 246 M HN -0.013 nan 8.290 nan 0.000 0.408 247 V N -0.038 119.846 119.914 -0.051 0.000 2.343 247 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 247 V C 2.398 178.472 176.094 -0.034 0.000 1.051 247 V CA 1.833 64.113 62.300 -0.033 0.000 1.036 247 V CB -0.855 30.954 31.823 -0.023 0.000 0.654 247 V HN 0.481 nan 8.190 nan 0.000 0.451 248 K N 0.805 121.184 120.400 -0.036 0.000 1.991 248 K HA -0.288 4.031 4.320 -0.001 0.000 0.212 248 K C 2.135 178.719 176.600 -0.027 0.000 1.049 248 K CA 2.228 58.498 56.287 -0.029 0.000 0.932 248 K CB -0.355 32.129 32.500 -0.027 0.000 0.717 248 K HN 0.476 nan 8.250 nan 0.000 0.441 249 N N 0.639 119.321 118.700 -0.030 0.000 2.061 249 N HA -0.199 4.541 4.740 -0.001 0.000 0.193 249 N C 1.786 177.288 175.510 -0.014 0.000 1.030 249 N CA 1.699 54.737 53.050 -0.020 0.000 0.856 249 N CB -0.225 38.245 38.487 -0.029 0.000 1.023 249 N HN 0.223 nan 8.380 nan 0.000 0.424 250 L N -0.287 120.922 121.223 -0.023 0.000 1.961 250 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 250 L C 2.640 179.495 176.870 -0.026 0.000 1.072 250 L CA 1.909 56.736 54.840 -0.020 0.000 0.749 250 L CB -1.351 40.695 42.059 -0.022 0.000 0.889 250 L HN 0.435 nan 8.230 nan 0.000 0.432 251 T N -2.470 112.058 114.554 -0.044 0.000 2.665 251 T HA -0.261 4.088 4.350 -0.001 0.000 0.268 251 T C 2.031 176.673 174.700 -0.096 0.000 1.035 251 T CA 1.763 63.815 62.100 -0.080 0.000 1.151 251 T CB -0.938 67.876 68.868 -0.090 0.000 0.862 251 T HN 0.472 nan 8.240 nan 0.000 0.438 252 S N 1.530 117.192 115.700 -0.062 0.000 2.400 252 S HA -0.251 4.218 4.470 -0.001 0.000 0.232 252 S C 2.298 176.892 174.600 -0.011 0.000 1.025 252 S CA 1.414 59.584 58.200 -0.050 0.000 0.993 252 S CB -0.791 62.400 63.200 -0.014 0.000 0.808 252 S HN 0.690 nan 8.310 nan 0.000 0.478 253 Q N 0.341 120.163 119.800 0.036 0.000 2.224 253 Q HA 0.007 4.346 4.340 -0.001 0.000 0.203 253 Q C 2.135 178.220 176.000 0.142 0.000 0.970 253 Q CA 1.428 57.318 55.803 0.146 0.000 0.865 253 Q CB -0.250 28.543 28.738 0.092 0.000 0.922 253 Q HN 0.703 nan 8.270 nan 0.000 0.445 254 M N -1.076 118.536 119.600 0.019 0.000 2.156 254 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 254 M C 2.096 178.359 176.300 -0.062 0.000 1.067 254 M CA 0.802 56.093 55.300 -0.014 0.000 1.131 254 M CB -0.040 32.519 32.600 -0.068 0.000 1.368 254 M HN 0.077 nan 8.290 nan 0.000 0.416 255 V N 1.071 120.903 119.914 -0.136 0.000 2.255 255 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 255 V C 2.202 178.220 176.094 -0.127 0.000 1.051 255 V CA 2.047 64.244 62.300 -0.170 0.000 1.018 255 V CB -0.718 30.985 31.823 -0.199 0.000 0.641 255 V HN 0.492 nan 8.190 nan 0.000 0.445 256 E N -1.349 118.748 120.200 -0.172 0.000 2.112 256 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 256 E C 1.704 177.988 176.600 -0.528 0.000 0.979 256 E CA 1.301 57.470 56.400 -0.384 0.000 0.814 256 E CB -0.024 29.327 29.700 -0.580 0.000 0.762 256 E HN 0.767 nan 8.360 nan 0.000 0.460 257 Y N -0.863 119.421 120.300 -0.027 0.000 2.481 257 Y HA 0.298 4.848 4.550 -0.000 0.000 0.247 257 Y C 1.585 177.471 175.900 -0.022 0.000 1.151 257 Y CA 0.200 58.287 58.100 -0.021 0.000 1.238 257 Y CB 1.182 39.630 38.460 -0.020 0.000 1.179 257 Y HN 0.099 nan 8.280 nan 0.000 0.524 258 G N 0.912 109.752 108.800 0.065 0.000 2.189 258 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.267 258 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.267 258 G C 0.098 175.024 174.900 0.043 0.000 0.975 258 G CA 0.764 45.884 45.100 0.034 0.000 0.644 258 G HN 0.499 nan 8.290 nan 0.000 0.537 259 Q N -2.482 117.367 119.800 0.081 0.000 2.702 259 Q HA 0.611 4.950 4.340 -0.001 0.000 0.289 259 Q C -1.294 174.738 176.000 0.054 0.000 0.923 259 Q CA -0.694 55.139 55.803 0.049 0.000 0.787 259 Q CB 1.737 30.494 28.738 0.032 0.000 1.476 259 Q HN 1.007 nan 8.270 nan 0.000 0.402 260 V N 1.441 121.359 119.914 0.007 0.000 2.385 260 V HA 0.385 4.505 4.120 -0.001 0.000 0.269 260 V C -0.940 175.116 176.094 -0.064 0.000 1.043 260 V CA -0.239 62.048 62.300 -0.021 0.000 0.906 260 V CB 0.780 32.592 31.823 -0.018 0.000 0.995 260 V HN 0.665 nan 8.190 nan 0.000 0.467 261 K N 7.323 127.643 120.400 -0.133 0.000 2.267 261 K HA 0.462 4.782 4.320 -0.001 0.000 0.282 261 K C -0.090 176.440 176.600 -0.117 0.000 1.078 261 K CA -0.664 55.530 56.287 -0.156 0.000 0.903 261 K CB 0.727 33.058 32.500 -0.282 0.000 1.111 261 K HN 0.607 nan 8.250 nan 0.000 0.475 262 R N 1.101 121.554 120.500 -0.078 0.000 2.738 262 R HA 0.110 4.449 4.340 -0.001 0.000 0.268 262 R C 0.803 177.067 176.300 -0.060 0.000 1.062 262 R CA -0.082 55.984 56.100 -0.057 0.000 1.158 262 R CB 0.364 30.640 30.300 -0.040 0.000 1.046 262 R HN 0.810 nan 8.270 nan 0.000 0.493 263 G N 0.251 109.023 108.800 -0.046 0.000 2.531 263 G HA2 0.423 4.382 3.960 -0.001 0.000 0.281 263 G HA3 0.423 4.382 3.960 -0.001 0.000 0.281 263 G C -0.494 174.387 174.900 -0.032 0.000 1.382 263 G CA -0.048 45.027 45.100 -0.042 0.000 1.045 263 G HN 0.387 nan 8.290 nan 0.000 0.533 264 E N 0.000 120.184 120.200 -0.026 0.000 2.725 264 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 264 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 264 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440