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 1fmd_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GIFPVACSDG YGNMVTTDPK TADPAYGKVY NPPRTALPGR FTNYLDVAEA DATA SEQUENCE CPTFLMFENX VPYVSTRTDG QRLLAKFDVS LAAKHMSNTY LAGLAQYYTQ DATA SEQUENCE YTGTINLHFM FTGPTDAKAR YMVAYVPPGM DAPDNPEEAA HCIHAEWDTG DATA SEQUENCE LNSKFTFSIP YISAADYTYT ASHEAETTCV QGWVCVYQIT HGKADADALV DATA SEQUENCE VSASAGKDFE LRLPVDARQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 I N -2.696 117.892 120.570 0.030 0.000 3.133 2 I HA 0.823 4.993 4.170 -0.000 0.000 0.311 2 I C -0.698 175.468 176.117 0.081 0.000 1.072 2 I CA -1.451 59.892 61.300 0.071 0.000 1.015 2 I CB 2.240 40.282 38.000 0.070 0.000 1.233 2 I HN 0.367 nan 8.210 nan 0.000 0.473 3 F N 4.712 124.660 119.950 -0.004 0.000 2.487 3 F HA 0.349 4.876 4.527 -0.000 0.000 0.364 3 F C -1.649 174.148 175.800 -0.005 0.000 1.126 3 F CA -1.627 56.370 58.000 -0.005 0.000 1.135 3 F CB 0.158 39.154 39.000 -0.006 0.000 1.127 3 F HN 0.317 nan 8.300 nan 0.000 0.559 4 P HA 0.146 nan 4.420 nan 0.000 0.276 4 P C -1.063 176.118 177.300 -0.198 0.000 1.253 4 P CA 0.026 62.986 63.100 -0.232 0.000 0.766 4 P CB 1.459 33.012 31.700 -0.245 0.000 0.845 5 V N 2.816 122.731 119.914 0.002 0.000 2.769 5 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 5 V C 0.095 176.209 176.094 0.033 0.000 1.061 5 V CA -0.882 61.462 62.300 0.073 0.000 0.931 5 V CB 2.086 33.994 31.823 0.142 0.000 1.010 5 V HN 0.727 nan 8.190 nan 0.000 0.433 6 A N 2.414 125.255 122.820 0.035 0.000 2.277 6 A HA 0.478 4.798 4.320 -0.000 0.000 0.318 6 A C -0.180 177.427 177.584 0.038 0.000 1.339 6 A CA -0.353 51.701 52.037 0.028 0.000 0.875 6 A CB 0.113 19.126 19.000 0.022 0.000 1.158 6 A HN 0.891 nan 8.150 nan 0.000 0.514 7 C N 3.080 122.405 119.300 0.042 0.000 2.428 7 C HA 0.316 4.776 4.460 -0.000 0.000 0.362 7 C C 1.108 176.144 174.990 0.077 0.000 1.114 7 C CA -0.582 58.467 59.018 0.051 0.000 1.473 7 C CB -1.981 25.786 27.740 0.045 0.000 2.003 7 C HN 0.771 nan 8.230 nan 0.000 0.526 8 S N 2.651 118.416 115.700 0.110 0.000 2.537 8 S HA 0.045 4.515 4.470 -0.000 0.000 0.286 8 S C 0.254 174.992 174.600 0.229 0.000 1.299 8 S CA 0.025 58.348 58.200 0.206 0.000 1.067 8 S CB 0.184 63.588 63.200 0.340 0.000 0.864 8 S HN 0.646 nan 8.310 nan 0.000 0.494 9 D N 1.242 121.719 120.400 0.129 0.000 2.382 9 D HA 0.400 5.040 4.640 -0.000 0.000 0.245 9 D C 1.247 177.528 176.300 -0.032 0.000 1.120 9 D CA 1.087 55.118 54.000 0.052 0.000 0.890 9 D CB 0.920 41.730 40.800 0.017 0.000 1.201 9 D HN 0.807 nan 8.370 nan 0.000 0.433 10 G N 1.204 109.964 108.800 -0.067 0.000 2.143 10 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 10 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 10 G C -0.385 174.341 174.900 -0.290 0.000 0.981 10 G CA 0.045 45.030 45.100 -0.192 0.000 0.665 10 G HN 0.397 nan 8.290 nan 0.000 0.528 11 Y N -0.910 119.393 120.300 0.005 0.000 2.406 11 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 11 Y C 1.124 177.027 175.900 0.005 0.000 0.975 11 Y CA -0.145 57.958 58.100 0.006 0.000 1.056 11 Y CB 2.170 40.634 38.460 0.007 0.000 1.210 11 Y HN 0.922 nan 8.280 nan 0.000 0.448 12 G N 1.750 110.656 108.800 0.177 0.000 2.253 12 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.209 12 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.209 12 G C -0.216 174.719 174.900 0.059 0.000 0.997 12 G CA -0.559 44.600 45.100 0.097 0.000 0.640 12 G HN 0.605 nan 8.290 nan 0.000 0.496 13 N N 1.357 120.086 118.700 0.048 0.000 2.356 13 N HA 0.131 4.871 4.740 -0.000 0.000 0.252 13 N C 1.511 177.035 175.510 0.024 0.000 1.241 13 N CA 0.793 53.858 53.050 0.025 0.000 0.861 13 N CB 0.702 39.195 38.487 0.010 0.000 1.075 13 N HN 0.397 nan 8.380 nan 0.000 0.461 14 M N 3.732 123.342 119.600 0.016 0.000 3.727 14 M HA -0.279 4.201 4.480 -0.000 0.000 0.288 14 M C 0.024 176.333 176.300 0.014 0.000 1.034 14 M CA 1.741 57.049 55.300 0.013 0.000 1.049 14 M CB -0.567 32.037 32.600 0.008 0.000 1.203 14 M HN 0.493 nan 8.290 nan 0.000 0.618 15 V N -0.121 119.799 119.914 0.009 0.000 3.457 15 V HA -0.190 3.930 4.120 -0.000 0.000 0.472 15 V C 1.109 177.207 176.094 0.006 0.000 0.682 15 V CA 0.573 62.879 62.300 0.009 0.000 1.992 15 V CB -2.874 28.958 31.823 0.015 0.000 2.437 15 V HN 0.869 nan 8.190 nan 0.000 0.499 16 T N -0.457 114.098 114.554 0.002 0.000 2.996 16 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 16 T C 1.070 175.770 174.700 -0.000 0.000 1.126 16 T CA 1.746 63.846 62.100 -0.001 0.000 1.103 16 T CB -0.033 68.833 68.868 -0.004 0.000 0.870 16 T HN 0.882 nan 8.240 nan 0.000 0.528 17 T N 1.777 116.333 114.554 0.004 0.000 3.111 17 T HA 0.137 4.487 4.350 -0.000 0.000 0.284 17 T C -0.103 174.603 174.700 0.010 0.000 0.983 17 T CA -0.423 61.680 62.100 0.005 0.000 0.900 17 T CB -0.034 68.837 68.868 0.005 0.000 1.132 17 T HN 0.690 nan 8.240 nan 0.000 0.531 18 D N 2.407 122.814 120.400 0.011 0.000 2.423 18 D HA 0.037 4.677 4.640 -0.000 0.000 0.238 18 D C -1.692 174.615 176.300 0.012 0.000 1.142 18 D CA -1.214 52.795 54.000 0.015 0.000 0.884 18 D CB 0.953 41.764 40.800 0.019 0.000 1.199 18 D HN 0.136 nan 8.370 nan 0.000 0.438 19 P HA 0.108 nan 4.420 nan 0.000 0.255 19 P C -0.083 177.220 177.300 0.005 0.000 1.427 19 P CA 0.007 63.112 63.100 0.009 0.000 0.863 19 P CB 0.304 32.010 31.700 0.011 0.000 1.444 20 K N 0.401 120.804 120.400 0.005 0.000 2.632 20 K HA 0.534 4.854 4.320 -0.000 0.000 0.267 20 K C 0.262 176.862 176.600 -0.001 0.000 1.028 20 K CA -0.325 55.963 56.287 0.001 0.000 1.045 20 K CB 0.479 32.981 32.500 0.003 0.000 1.400 20 K HN -0.011 nan 8.250 nan 0.000 0.522 21 T N -1.960 112.592 114.554 -0.003 0.000 3.032 21 T HA 0.549 4.899 4.350 -0.000 0.000 0.312 21 T C -0.520 174.178 174.700 -0.004 0.000 1.078 21 T CA -1.089 61.009 62.100 -0.004 0.000 1.028 21 T CB 1.523 70.386 68.868 -0.008 0.000 1.091 21 T HN 0.614 nan 8.240 nan 0.000 0.457 22 A N 2.636 125.455 122.820 -0.002 0.000 2.448 22 A HA 0.495 4.815 4.320 -0.000 0.000 0.239 22 A C 0.278 177.861 177.584 -0.002 0.000 1.080 22 A CA -0.291 51.746 52.037 -0.001 0.000 0.779 22 A CB -0.258 18.742 19.000 -0.000 0.000 1.026 22 A HN 0.872 nan 8.150 nan 0.000 0.499 23 D N 0.895 121.295 120.400 -0.000 0.000 2.361 23 D HA 0.482 5.122 4.640 -0.000 0.000 0.239 23 D C -1.603 174.700 176.300 0.004 0.000 1.200 23 D CA -0.141 53.859 54.000 0.000 0.000 0.915 23 D CB 0.070 40.871 40.800 0.001 0.000 1.170 23 D HN 0.500 nan 8.370 nan 0.000 0.444 24 P HA 0.640 nan 4.420 nan 0.000 0.309 24 P C -1.034 176.284 177.300 0.029 0.000 1.302 24 P CA -0.523 62.587 63.100 0.017 0.000 0.835 24 P CB 2.132 33.838 31.700 0.009 0.000 1.324 25 A N -1.663 121.190 122.820 0.056 0.000 1.806 25 A HA 0.154 4.474 4.320 -0.000 0.000 0.193 25 A C -0.513 177.162 177.584 0.153 0.000 1.883 25 A CA 0.201 52.285 52.037 0.078 0.000 1.434 25 A CB -0.224 18.813 19.000 0.061 0.000 1.505 25 A HN 0.426 nan 8.150 nan 0.000 0.364 26 Y N 1.630 121.921 120.300 -0.015 0.000 2.417 26 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 26 Y C 0.489 176.376 175.900 -0.022 0.000 0.961 26 Y CA -0.709 57.383 58.100 -0.014 0.000 1.215 26 Y CB 0.671 39.124 38.460 -0.013 0.000 1.120 26 Y HN 0.309 nan 8.280 nan 0.000 0.499 27 G N 2.661 111.379 108.800 -0.138 0.000 2.735 27 G HA2 0.449 4.408 3.960 -0.000 0.000 0.301 27 G HA3 0.449 4.408 3.960 -0.000 0.000 0.301 27 G C -0.750 174.020 174.900 -0.216 0.000 1.279 27 G CA -1.149 43.860 45.100 -0.152 0.000 1.019 27 G HN 0.472 nan 8.290 nan 0.000 0.497 28 K N -1.851 118.451 120.400 -0.163 0.000 3.167 28 K HA -0.166 4.154 4.320 -0.000 0.000 0.272 28 K C -0.357 176.169 176.600 -0.122 0.000 1.137 28 K CA 0.468 56.695 56.287 -0.100 0.000 0.800 28 K CB -1.587 30.904 32.500 -0.015 0.000 1.253 28 K HN 0.574 nan 8.250 nan 0.000 0.497 29 V N 1.115 120.860 119.914 -0.281 0.000 2.394 29 V HA 0.476 4.595 4.120 -0.000 0.000 0.282 29 V C -0.908 174.945 176.094 -0.401 0.000 1.031 29 V CA -0.579 61.592 62.300 -0.215 0.000 0.881 29 V CB 0.672 32.395 31.823 -0.166 0.000 0.982 29 V HN 0.199 nan 8.190 nan 0.000 0.451 30 Y N 5.784 126.059 120.300 -0.042 0.000 2.402 30 Y HA 0.501 5.051 4.550 -0.000 0.000 0.332 30 Y C 0.665 176.555 175.900 -0.017 0.000 0.960 30 Y CA -0.965 57.119 58.100 -0.028 0.000 1.228 30 Y CB 0.906 39.349 38.460 -0.028 0.000 1.120 30 Y HN 0.641 nan 8.280 nan 0.000 0.491 31 N N 4.675 123.396 118.700 0.036 0.000 2.407 31 N HA 0.090 4.830 4.740 -0.000 0.000 0.250 31 N C -2.353 173.189 175.510 0.053 0.000 1.236 31 N CA -1.028 52.041 53.050 0.032 0.000 0.879 31 N CB 0.240 38.726 38.487 -0.002 0.000 1.088 31 N HN 0.351 nan 8.380 nan 0.000 0.450 32 P HA 0.153 nan 4.420 nan 0.000 0.271 32 P C -2.305 175.010 177.300 0.025 0.000 1.218 32 P CA -0.753 62.366 63.100 0.033 0.000 0.780 32 P CB -0.062 31.652 31.700 0.024 0.000 0.901 33 P HA 0.071 nan 4.420 nan 0.000 0.266 33 P C -0.403 176.903 177.300 0.009 0.000 1.215 33 P CA 0.097 63.207 63.100 0.017 0.000 0.763 33 P CB 0.538 32.247 31.700 0.015 0.000 0.806 34 R N 0.729 121.232 120.500 0.004 0.000 2.997 34 R HA 0.274 4.614 4.340 -0.000 0.000 0.358 34 R C -0.550 175.747 176.300 -0.005 0.000 1.191 34 R CA -0.622 55.477 56.100 -0.001 0.000 1.113 34 R CB -0.720 29.576 30.300 -0.006 0.000 1.433 34 R HN 0.159 nan 8.270 nan 0.000 0.584 35 T N 1.096 115.649 114.554 -0.002 0.000 2.779 35 T HA 0.375 4.725 4.350 -0.000 0.000 0.296 35 T C 0.838 175.536 174.700 -0.003 0.000 0.938 35 T CA 0.355 62.453 62.100 -0.003 0.000 1.119 35 T CB 1.326 70.193 68.868 -0.001 0.000 0.891 35 T HN 0.551 nan 8.240 nan 0.000 0.526 36 A N 3.289 126.106 122.820 -0.005 0.000 2.876 36 A HA -0.112 4.208 4.320 -0.000 0.000 0.287 36 A C 0.319 177.903 177.584 -0.001 0.000 1.455 36 A CA -0.092 51.943 52.037 -0.003 0.000 0.744 36 A CB -2.352 16.648 19.000 -0.001 0.000 1.041 36 A HN 0.789 nan 8.150 nan 0.000 0.500 37 L N 0.148 121.369 121.223 -0.003 0.000 2.331 37 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 37 L C -1.353 175.521 176.870 0.006 0.000 1.106 37 L CA -1.703 53.138 54.840 0.001 0.000 0.824 37 L CB 0.235 42.293 42.059 -0.002 0.000 1.142 37 L HN 0.276 nan 8.230 nan 0.000 0.443 38 P HA 0.098 nan 4.420 nan 0.000 0.269 38 P C 0.619 177.939 177.300 0.034 0.000 1.217 38 P CA 0.065 63.177 63.100 0.020 0.000 0.783 38 P CB 0.522 32.234 31.700 0.021 0.000 0.898 39 G N 0.317 109.143 108.800 0.043 0.000 2.249 39 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 39 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 39 G C 0.269 175.240 174.900 0.117 0.000 1.036 39 G CA 0.305 45.451 45.100 0.077 0.000 0.824 39 G HN 0.775 nan 8.290 nan 0.000 0.504 40 R N -0.346 120.190 120.500 0.060 0.000 2.594 40 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 40 R C 0.314 176.665 176.300 0.085 0.000 1.074 40 R CA -0.292 55.813 56.100 0.008 0.000 1.105 40 R CB 0.160 30.427 30.300 -0.055 0.000 1.008 40 R HN 0.707 nan 8.270 nan 0.000 0.472 41 F N 0.460 120.379 119.950 -0.051 0.000 2.576 41 F HA 0.504 5.031 4.527 -0.000 0.000 0.313 41 F C 0.047 175.781 175.800 -0.110 0.000 1.078 41 F CA -0.853 57.102 58.000 -0.074 0.000 0.921 41 F CB 2.042 40.999 39.000 -0.072 0.000 1.232 41 F HN 0.510 nan 8.300 nan 0.000 0.459 42 T N -0.528 114.025 114.554 -0.001 0.000 3.018 42 T HA 0.208 4.558 4.350 -0.000 0.000 0.246 42 T C 0.011 174.674 174.700 -0.061 0.000 1.026 42 T CA 0.358 62.406 62.100 -0.088 0.000 1.081 42 T CB -0.258 68.585 68.868 -0.042 0.000 0.970 42 T HN 0.679 nan 8.240 nan 0.000 0.475 43 N N -0.511 118.211 118.700 0.036 0.000 2.425 43 N HA 0.333 5.073 4.740 -0.000 0.000 0.289 43 N C -0.146 175.435 175.510 0.119 0.000 1.074 43 N CA -0.620 52.456 53.050 0.043 0.000 0.905 43 N CB 1.001 39.529 38.487 0.067 0.000 1.586 43 N HN -0.129 nan 8.380 nan 0.000 0.490 44 Y N 1.891 122.356 120.300 0.276 0.000 2.069 44 Y HA -0.202 4.348 4.550 -0.000 0.000 0.278 44 Y C 1.761 177.749 175.900 0.147 0.000 1.175 44 Y CA 1.002 59.245 58.100 0.239 0.000 1.134 44 Y CB -0.159 38.478 38.460 0.295 0.000 0.965 44 Y HN 0.546 nan 8.280 nan 0.000 0.498 45 L N 0.382 121.789 121.223 0.307 0.000 2.351 45 L HA -0.242 4.097 4.340 -0.000 0.000 0.220 45 L C 1.549 178.482 176.870 0.104 0.000 1.127 45 L CA 1.491 56.459 54.840 0.214 0.000 0.786 45 L CB -1.146 41.045 42.059 0.219 0.000 0.914 45 L HN 0.271 nan 8.230 nan 0.000 0.443 46 D N -1.212 119.233 120.400 0.075 0.000 2.091 46 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 46 D C 2.286 178.554 176.300 -0.054 0.000 0.980 46 D CA 1.670 55.682 54.000 0.020 0.000 0.831 46 D CB -0.324 40.498 40.800 0.036 0.000 0.987 46 D HN 0.315 nan 8.370 nan 0.000 0.460 47 V N 0.004 119.855 119.914 -0.105 0.000 2.407 47 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 47 V C 2.235 178.115 176.094 -0.358 0.000 1.055 47 V CA 1.919 64.063 62.300 -0.260 0.000 1.049 47 V CB -1.076 30.505 31.823 -0.403 0.000 0.662 47 V HN 0.110 nan 8.190 nan 0.000 0.455 48 A N -0.245 122.406 122.820 -0.281 0.000 2.019 48 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 48 A C 2.207 179.680 177.584 -0.185 0.000 1.164 48 A CA 1.812 53.691 52.037 -0.263 0.000 0.644 48 A CB -0.483 18.510 19.000 -0.012 0.000 0.805 48 A HN 0.714 nan 8.150 nan 0.000 0.449 49 E N -0.717 119.411 120.200 -0.120 0.000 2.102 49 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 49 E C 2.337 178.871 176.600 -0.109 0.000 0.971 49 E CA 0.648 56.995 56.400 -0.087 0.000 0.821 49 E CB -0.135 29.544 29.700 -0.036 0.000 0.777 49 E HN 0.575 nan 8.360 nan 0.000 0.460 50 A N 0.677 123.419 122.820 -0.129 0.000 1.930 50 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 50 A C 1.233 178.710 177.584 -0.179 0.000 1.175 50 A CA 0.670 52.629 52.037 -0.131 0.000 0.627 50 A CB -0.090 18.840 19.000 -0.117 0.000 0.815 50 A HN 0.305 nan 8.150 nan 0.000 0.443 51 C N 1.421 120.570 119.300 -0.251 0.000 2.291 51 C HA 0.551 5.011 4.460 -0.000 0.000 0.322 51 C C -2.599 172.184 174.990 -0.344 0.000 1.205 51 C CA -1.804 57.038 59.018 -0.294 0.000 1.495 51 C CB 0.784 28.337 27.740 -0.311 0.000 2.127 51 C HN 0.409 nan 8.230 nan 0.000 0.452 52 P HA 0.343 nan 4.420 nan 0.000 0.285 52 P C -0.077 176.944 177.300 -0.465 0.000 1.259 52 P CA 0.389 63.228 63.100 -0.434 0.000 0.794 52 P CB 1.388 32.655 31.700 -0.720 0.000 0.940 53 T N 0.219 114.558 114.554 -0.359 0.000 2.923 53 T HA 0.596 4.946 4.350 -0.000 0.000 0.281 53 T C 0.149 174.641 174.700 -0.347 0.000 0.995 53 T CA -0.530 61.332 62.100 -0.395 0.000 0.985 53 T CB 0.374 69.162 68.868 -0.134 0.000 1.114 53 T HN 0.084 nan 8.240 nan 0.000 0.548 54 F N 0.124 120.054 119.950 -0.034 0.000 2.375 54 F HA 0.566 5.092 4.527 -0.000 0.000 0.333 54 F C 0.318 176.070 175.800 -0.081 0.000 1.104 54 F CA -1.343 56.639 58.000 -0.029 0.000 1.149 54 F CB 0.248 39.249 39.000 0.003 0.000 1.190 54 F HN 0.280 nan 8.300 nan 0.000 0.533 55 L N 2.484 123.781 121.223 0.122 0.000 2.454 55 L HA 0.458 4.798 4.340 -0.000 0.000 0.256 55 L C -0.079 176.576 176.870 -0.359 0.000 1.136 55 L CA -0.259 54.470 54.840 -0.185 0.000 0.804 55 L CB 0.746 42.635 42.059 -0.284 0.000 1.181 55 L HN 0.619 nan 8.230 nan 0.000 0.469 56 M N 1.026 120.230 119.600 -0.660 0.000 2.393 56 M HA 0.444 4.924 4.480 -0.000 0.000 0.299 56 M C -1.946 173.850 176.300 -0.840 0.000 1.103 56 M CA -0.305 54.641 55.300 -0.590 0.000 0.910 56 M CB 1.511 33.930 32.600 -0.303 0.000 1.659 56 M HN 0.361 nan 8.290 nan 0.000 0.445 57 F N 2.623 122.518 119.950 -0.092 0.000 2.660 57 F HA 0.378 4.905 4.527 -0.000 0.000 0.352 57 F C -0.450 175.279 175.800 -0.119 0.000 1.257 57 F CA -0.495 57.462 58.000 -0.071 0.000 1.200 57 F CB 0.583 39.568 39.000 -0.025 0.000 1.473 57 F HN 0.673 nan 8.300 nan 0.000 0.561 58 E N 2.902 123.086 120.200 -0.028 0.000 3.783 58 E HA -0.232 4.118 4.350 -0.000 0.000 0.154 58 E C 0.203 176.767 176.600 -0.059 0.000 1.748 58 E CA 0.942 57.316 56.400 -0.043 0.000 0.854 58 E CB -0.657 29.036 29.700 -0.012 0.000 1.075 58 E HN 0.859 nan 8.360 nan 0.000 0.360 62 P HA 0.059 nan 4.420 nan 0.000 0.224 62 P C 0.332 177.820 177.300 0.314 0.000 1.157 62 P CA 1.164 64.279 63.100 0.025 0.000 0.799 62 P CB 0.019 31.528 31.700 -0.319 0.000 0.809 63 Y N -1.252 119.158 120.300 0.183 0.000 2.496 63 Y HA 0.645 5.195 4.550 -0.000 0.000 0.325 63 Y C 0.032 175.932 175.900 0.001 0.000 1.271 63 Y CA -1.710 56.470 58.100 0.134 0.000 1.368 63 Y CB -0.169 38.314 38.460 0.038 0.000 1.415 63 Y HN -0.393 nan 8.280 nan 0.000 0.527 64 V N 0.622 120.594 119.914 0.096 0.000 2.735 64 V HA 0.482 4.602 4.120 -0.000 0.000 0.310 64 V C -0.775 175.405 176.094 0.144 0.000 1.061 64 V CA -0.774 61.442 62.300 -0.140 0.000 0.913 64 V CB 1.925 33.565 31.823 -0.305 0.000 1.005 64 V HN 0.872 nan 8.190 nan 0.000 0.428 65 S N 1.871 117.635 115.700 0.106 0.000 2.473 65 S HA 0.447 4.917 4.470 -0.000 0.000 0.307 65 S C 0.089 174.761 174.600 0.120 0.000 1.094 65 S CA -0.534 57.761 58.200 0.159 0.000 1.070 65 S CB 1.152 64.459 63.200 0.178 0.000 1.019 65 S HN 0.985 nan 8.310 nan 0.000 0.480 66 T N 3.159 117.808 114.554 0.159 0.000 2.734 66 T HA 0.116 4.466 4.350 -0.000 0.000 0.269 66 T C 1.235 176.022 174.700 0.146 0.000 0.964 66 T CA -0.139 62.073 62.100 0.186 0.000 1.226 66 T CB 0.140 69.159 68.868 0.252 0.000 0.910 66 T HN 0.699 nan 8.240 nan 0.000 0.534 67 R N 2.798 123.348 120.500 0.082 0.000 2.082 67 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 67 R C 0.917 177.259 176.300 0.070 0.000 1.140 67 R CA 1.771 57.902 56.100 0.052 0.000 0.920 67 R CB -0.289 30.016 30.300 0.008 0.000 0.828 67 R HN 0.884 nan 8.270 nan 0.000 0.430 68 T N -2.575 111.993 114.554 0.023 0.000 2.821 68 T HA 0.129 4.479 4.350 -0.000 0.000 0.306 68 T C -1.168 173.369 174.700 -0.272 0.000 1.313 68 T CA -1.019 61.074 62.100 -0.012 0.000 1.012 68 T CB 1.724 70.575 68.868 -0.029 0.000 1.298 68 T HN 0.214 nan 8.240 nan 0.000 0.502 69 D N -0.240 119.897 120.400 -0.438 0.000 2.478 69 D HA 0.440 5.080 4.640 -0.000 0.000 0.234 69 D C 0.911 176.978 176.300 -0.389 0.000 1.154 69 D CA 2.221 55.788 54.000 -0.722 0.000 0.874 69 D CB -0.269 40.321 40.800 -0.351 0.000 1.198 69 D HN 1.331 nan 8.370 nan 0.000 0.455 70 G N 2.048 110.627 108.800 -0.368 0.000 2.525 70 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.685 70 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.685 70 G C -0.541 174.239 174.900 -0.200 0.000 1.290 70 G CA -0.504 44.459 45.100 -0.229 0.000 0.915 70 G HN 0.558 nan 8.290 nan 0.000 0.548 71 Q N 0.747 120.463 119.800 -0.140 0.000 2.683 71 Q HA 0.027 4.367 4.340 -0.000 0.000 0.199 71 Q C 0.835 176.800 176.000 -0.058 0.000 1.057 71 Q CA 0.547 56.292 55.803 -0.095 0.000 0.959 71 Q CB -0.228 28.467 28.738 -0.072 0.000 1.683 71 Q HN 0.303 nan 8.270 nan 0.000 0.423 72 R N 0.845 121.294 120.500 -0.084 0.000 2.457 72 R HA 0.313 4.653 4.340 -0.000 0.000 0.284 72 R C 0.034 176.286 176.300 -0.080 0.000 1.024 72 R CA -0.740 55.315 56.100 -0.074 0.000 1.025 72 R CB 0.998 31.244 30.300 -0.090 0.000 1.063 72 R HN 0.318 nan 8.270 nan 0.000 0.493 73 L N 4.301 125.437 121.223 -0.145 0.000 2.312 73 L HA 0.063 4.403 4.340 -0.000 0.000 0.287 73 L C 0.592 177.316 176.870 -0.244 0.000 1.091 73 L CA -0.318 54.310 54.840 -0.353 0.000 0.846 73 L CB 0.357 42.156 42.059 -0.434 0.000 1.219 73 L HN 0.505 nan 8.230 nan 0.000 0.439 74 L N 5.219 126.321 121.223 -0.202 0.000 2.141 74 L HA 0.194 4.534 4.340 -0.000 0.000 0.209 74 L C 0.950 177.746 176.870 -0.124 0.000 1.094 74 L CA 1.347 56.115 54.840 -0.119 0.000 0.763 74 L CB -1.038 40.990 42.059 -0.051 0.000 0.908 74 L HN 0.770 nan 8.230 nan 0.000 0.437 75 A N -1.078 121.669 122.820 -0.122 0.000 2.597 75 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 75 A C -1.228 176.360 177.584 0.006 0.000 1.057 75 A CA -0.593 51.460 52.037 0.027 0.000 0.674 75 A CB 1.389 20.480 19.000 0.152 0.000 1.278 75 A HN 0.035 nan 8.150 nan 0.000 0.416 76 K N -0.295 120.178 120.400 0.122 0.000 2.570 76 K HA 0.764 5.084 4.320 -0.000 0.000 0.256 76 K C -1.306 175.373 176.600 0.132 0.000 0.939 76 K CA -0.386 55.893 56.287 -0.013 0.000 0.833 76 K CB 0.783 33.193 32.500 -0.150 0.000 1.318 76 K HN 1.784 nan 8.250 nan 0.000 0.433 77 F N -1.406 118.554 119.950 0.017 0.000 2.741 77 F HA 0.523 5.050 4.527 -0.000 0.000 0.313 77 F C -1.483 174.468 175.800 0.253 0.000 1.153 77 F CA -1.285 56.708 58.000 -0.012 0.000 0.931 77 F CB 0.632 39.232 39.000 -0.667 0.000 1.335 77 F HN 0.468 nan 8.300 nan 0.000 0.460 78 D N 0.936 121.652 120.400 0.527 0.000 2.414 78 D HA 0.391 5.031 4.640 -0.000 0.000 0.242 78 D C -0.379 176.104 176.300 0.304 0.000 1.129 78 D CA -0.277 53.909 54.000 0.311 0.000 0.885 78 D CB 1.481 42.443 40.800 0.271 0.000 1.198 78 D HN 0.482 nan 8.370 nan 0.000 0.437 79 V N 2.136 122.118 119.914 0.115 0.000 2.174 79 V HA 0.337 4.457 4.120 -0.000 0.000 0.259 79 V C -0.085 176.084 176.094 0.125 0.000 1.261 79 V CA -0.176 62.229 62.300 0.175 0.000 1.137 79 V CB -0.777 31.152 31.823 0.177 0.000 1.290 79 V HN 0.698 nan 8.190 nan 0.000 0.486 80 S N 3.424 119.201 115.700 0.129 0.000 2.556 80 S HA 0.536 5.006 4.470 -0.000 0.000 0.271 80 S C -0.029 174.593 174.600 0.036 0.000 1.135 80 S CA -0.808 57.427 58.200 0.059 0.000 0.858 80 S CB 1.989 65.228 63.200 0.065 0.000 1.114 80 S HN 0.089 nan 8.310 nan 0.000 0.468 81 L N 1.348 122.547 121.223 -0.039 0.000 2.610 81 L HA 0.220 4.560 4.340 -0.000 0.000 0.232 81 L C 2.220 179.081 176.870 -0.016 0.000 1.149 81 L CA 1.362 56.182 54.840 -0.032 0.000 0.872 81 L CB -1.628 40.393 42.059 -0.064 0.000 0.992 81 L HN 0.970 nan 8.230 nan 0.000 0.447 82 A N -0.123 122.699 122.820 0.004 0.000 2.044 82 A HA 0.306 4.626 4.320 -0.000 0.000 0.213 82 A C 1.498 179.094 177.584 0.020 0.000 1.169 82 A CA 0.488 52.526 52.037 0.002 0.000 0.724 82 A CB -0.174 18.834 19.000 0.013 0.000 0.840 82 A HN 0.291 nan 8.150 nan 0.000 0.463 83 A N 0.510 123.370 122.820 0.067 0.000 2.622 83 A HA -0.037 4.283 4.320 -0.000 0.000 0.235 83 A C 1.384 178.999 177.584 0.052 0.000 1.013 83 A CA 0.975 53.088 52.037 0.127 0.000 0.765 83 A CB -0.065 19.067 19.000 0.220 0.000 0.921 83 A HN 0.526 nan 8.150 nan 0.000 0.506 84 K N 0.925 121.340 120.400 0.025 0.000 2.103 84 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 84 K C 1.354 177.771 176.600 -0.304 0.000 1.048 84 K CA 2.228 58.411 56.287 -0.174 0.000 0.930 84 K CB -0.242 32.086 32.500 -0.287 0.000 0.716 84 K HN 0.941 nan 8.250 nan 0.000 0.444 85 H N -0.511 118.412 119.070 -0.244 0.000 2.462 85 H HA -0.036 4.520 4.556 -0.000 0.000 0.292 85 H C 1.800 176.883 175.328 -0.408 0.000 1.049 85 H CA 1.080 56.847 56.048 -0.468 0.000 1.334 85 H CB 0.038 29.331 29.762 -0.783 0.000 1.404 85 H HN 0.128 nan 8.280 nan 0.000 0.544 86 M N 0.150 119.664 119.600 -0.143 0.000 2.111 86 M HA -0.073 4.407 4.480 -0.000 0.000 0.257 86 M C 2.016 178.252 176.300 -0.105 0.000 1.096 86 M CA 1.140 56.374 55.300 -0.110 0.000 1.117 86 M CB -0.919 31.652 32.600 -0.049 0.000 1.265 86 M HN 0.240 nan 8.290 nan 0.000 0.427 87 S N 0.917 116.563 115.700 -0.089 0.000 2.951 87 S HA -0.277 4.193 4.470 -0.000 0.000 0.410 87 S C 1.306 175.861 174.600 -0.076 0.000 1.454 87 S CA 2.336 60.483 58.200 -0.089 0.000 1.613 87 S CB -1.405 61.730 63.200 -0.109 0.000 1.466 87 S HN 0.495 nan 8.310 nan 0.000 0.480 88 N N 0.962 119.620 118.700 -0.071 0.000 2.336 88 N HA 0.164 4.904 4.740 -0.000 0.000 0.189 88 N C 0.197 175.701 175.510 -0.010 0.000 1.113 88 N CA 0.382 53.410 53.050 -0.036 0.000 0.858 88 N CB 0.065 38.539 38.487 -0.022 0.000 0.970 88 N HN 0.504 nan 8.380 nan 0.000 0.471 89 T N 0.313 114.853 114.554 -0.025 0.000 2.851 89 T HA -0.009 4.341 4.350 -0.000 0.000 0.298 89 T C 1.085 175.798 174.700 0.021 0.000 0.977 89 T CA -0.193 61.906 62.100 -0.002 0.000 1.126 89 T CB 0.483 69.335 68.868 -0.026 0.000 0.916 89 T HN 0.153 nan 8.240 nan 0.000 0.529 90 Y N 4.977 125.235 120.300 -0.070 0.000 2.114 90 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 90 Y C 1.849 177.724 175.900 -0.041 0.000 1.165 90 Y CA 1.644 59.709 58.100 -0.058 0.000 1.148 90 Y CB -0.359 38.053 38.460 -0.080 0.000 0.972 90 Y HN 0.628 nan 8.280 nan 0.000 0.504 91 L N 0.262 121.614 121.223 0.215 0.000 2.013 91 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 91 L C 2.499 179.410 176.870 0.068 0.000 1.073 91 L CA 2.301 57.217 54.840 0.128 0.000 0.753 91 L CB -1.352 40.699 42.059 -0.014 0.000 0.890 91 L HN 0.322 nan 8.230 nan 0.000 0.432 92 A N -1.194 121.631 122.820 0.008 0.000 1.897 92 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 92 A C 2.328 179.865 177.584 -0.078 0.000 1.181 92 A CA 1.218 53.238 52.037 -0.027 0.000 0.620 92 A CB -1.405 17.568 19.000 -0.045 0.000 0.821 92 A HN 0.488 nan 8.150 nan 0.000 0.443 93 G N -0.565 108.164 108.800 -0.118 0.000 2.462 93 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 93 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 93 G C 1.434 176.224 174.900 -0.183 0.000 1.121 93 G CA 1.043 46.033 45.100 -0.184 0.000 0.758 93 G HN 0.374 nan 8.290 nan 0.000 0.559 94 L N 0.622 121.772 121.223 -0.122 0.000 2.130 94 L HA 0.259 4.599 4.340 -0.000 0.000 0.200 94 L C 3.059 180.035 176.870 0.178 0.000 1.075 94 L CA 1.720 56.573 54.840 0.022 0.000 0.768 94 L CB -1.097 41.020 42.059 0.097 0.000 0.933 94 L HN 0.293 nan 8.230 nan 0.000 0.451 95 A N 0.420 123.343 122.820 0.173 0.000 2.084 95 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 95 A C 1.944 179.587 177.584 0.098 0.000 1.161 95 A CA 1.711 53.889 52.037 0.235 0.000 0.653 95 A CB -0.726 18.368 19.000 0.156 0.000 0.802 95 A HN 0.788 nan 8.150 nan 0.000 0.457 96 Q N -2.124 117.594 119.800 -0.137 0.000 2.561 96 Q HA -0.143 4.197 4.340 -0.000 0.000 0.217 96 Q C 0.345 176.022 176.000 -0.538 0.000 0.980 96 Q CA 1.436 57.013 55.803 -0.377 0.000 0.927 96 Q CB -0.446 27.955 28.738 -0.561 0.000 0.980 96 Q HN 0.716 nan 8.270 nan 0.000 0.525 97 Y N -0.824 119.393 120.300 -0.138 0.000 2.660 97 Y HA 0.358 4.908 4.550 -0.000 0.000 0.254 97 Y C -0.831 174.647 175.900 -0.703 0.000 1.176 97 Y CA -0.763 57.104 58.100 -0.388 0.000 1.195 97 Y CB 0.533 38.710 38.460 -0.472 0.000 1.190 97 Y HN 0.026 nan 8.280 nan 0.000 0.535 98 Y N -1.398 118.980 120.300 0.130 0.000 2.524 98 Y HA 0.292 4.842 4.550 -0.000 0.000 0.347 98 Y C 1.395 177.361 175.900 0.111 0.000 1.005 98 Y CA -1.164 57.007 58.100 0.119 0.000 1.025 98 Y CB 1.578 40.114 38.460 0.127 0.000 1.275 98 Y HN -0.033 nan 8.280 nan 0.000 0.460 99 T N -1.736 112.969 114.554 0.253 0.000 2.809 99 T HA 0.069 4.419 4.350 -0.000 0.000 0.260 99 T C 0.523 175.434 174.700 0.351 0.000 1.039 99 T CA 1.012 63.264 62.100 0.254 0.000 1.141 99 T CB 0.051 69.057 68.868 0.230 0.000 0.869 99 T HN 0.610 nan 8.240 nan 0.000 0.437 100 Q N 0.320 120.291 119.800 0.285 0.000 2.252 100 Q HA 0.651 4.991 4.340 -0.000 0.000 0.256 100 Q C -1.249 174.979 176.000 0.380 0.000 1.020 100 Q CA -1.103 54.867 55.803 0.279 0.000 0.913 100 Q CB 1.607 30.388 28.738 0.071 0.000 1.286 100 Q HN 0.666 nan 8.270 nan 0.000 0.480 101 Y N -3.202 117.219 120.300 0.203 0.000 2.741 101 Y HA 0.733 5.283 4.550 -0.000 0.000 0.339 101 Y C -1.674 174.269 175.900 0.071 0.000 1.226 101 Y CA -0.900 57.237 58.100 0.062 0.000 1.072 101 Y CB 0.798 39.218 38.460 -0.067 0.000 1.331 101 Y HN 0.577 nan 8.280 nan 0.000 0.453 102 T N 0.660 114.755 114.554 -0.766 0.000 2.802 102 T HA 0.788 5.138 4.350 -0.000 0.000 0.311 102 T C -0.490 173.877 174.700 -0.554 0.000 1.405 102 T CA -0.162 61.395 62.100 -0.905 0.000 1.016 102 T CB 1.582 69.754 68.868 -1.159 0.000 1.352 102 T HN 2.025 nan 8.240 nan 0.000 0.498 103 G N 0.503 109.152 108.800 -0.252 0.000 2.355 103 G HA2 0.320 4.280 3.960 -0.000 0.000 0.619 103 G HA3 0.320 4.280 3.960 -0.000 0.000 0.619 103 G C -1.007 174.078 174.900 0.308 0.000 1.337 103 G CA -0.796 44.334 45.100 0.050 0.000 0.993 103 G HN 0.798 nan 8.290 nan 0.000 0.599 104 T N 0.613 115.334 114.554 0.279 0.000 2.875 104 T HA 0.668 5.018 4.350 -0.000 0.000 0.284 104 T C 0.445 175.261 174.700 0.193 0.000 0.995 104 T CA -0.085 62.124 62.100 0.181 0.000 1.060 104 T CB 0.799 69.695 68.868 0.047 0.000 0.967 104 T HN 0.524 nan 8.240 nan 0.000 0.476 105 I N 3.409 124.055 120.570 0.127 0.000 2.474 105 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 105 I C -0.278 175.859 176.117 0.032 0.000 1.005 105 I CA -1.085 60.236 61.300 0.034 0.000 1.113 105 I CB 1.763 39.814 38.000 0.085 0.000 1.289 105 I HN 0.435 nan 8.210 nan 0.000 0.436 106 N N 5.811 124.505 118.700 -0.011 0.000 2.421 106 N HA 0.466 5.206 4.740 -0.000 0.000 0.285 106 N C -1.097 174.422 175.510 0.014 0.000 1.027 106 N CA -0.565 52.458 53.050 -0.045 0.000 0.918 106 N CB 2.177 40.587 38.487 -0.129 0.000 1.152 106 N HN 0.253 nan 8.380 nan 0.000 0.485 107 L N 2.653 123.850 121.223 -0.042 0.000 2.317 107 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 107 L C -0.011 176.576 176.870 -0.472 0.000 1.024 107 L CA -0.498 54.283 54.840 -0.098 0.000 0.810 107 L CB 0.597 42.691 42.059 0.058 0.000 1.240 107 L HN 0.464 nan 8.230 nan 0.000 0.427 108 H N 4.415 123.152 119.070 -0.555 0.000 2.609 108 H HA 0.390 4.946 4.556 -0.000 0.000 0.344 108 H C -1.318 173.679 175.328 -0.552 0.000 1.040 108 H CA -0.414 55.360 56.048 -0.457 0.000 1.216 108 H CB 1.608 31.256 29.762 -0.191 0.000 1.529 108 H HN 0.287 nan 8.280 nan 0.000 0.519 109 F N 2.891 123.028 119.950 0.312 0.000 2.366 109 F HA 0.278 4.805 4.527 -0.000 0.000 0.366 109 F C 0.299 176.292 175.800 0.321 0.000 1.096 109 F CA -0.653 57.548 58.000 0.336 0.000 1.060 109 F CB 1.220 40.481 39.000 0.435 0.000 1.282 109 F HN 0.300 nan 8.300 nan 0.000 0.450 110 M N 5.161 125.002 119.600 0.402 0.000 2.061 110 M HA 0.392 4.872 4.480 -0.000 0.000 0.346 110 M C -1.234 175.262 176.300 0.327 0.000 1.112 110 M CA -0.815 54.686 55.300 0.336 0.000 1.021 110 M CB 0.642 33.388 32.600 0.242 0.000 1.530 110 M HN 0.525 nan 8.290 nan 0.000 0.437 111 F N 4.233 124.305 119.950 0.202 0.000 2.472 111 F HA 0.245 4.772 4.527 -0.000 0.000 0.364 111 F C 0.650 176.515 175.800 0.109 0.000 1.090 111 F CA 0.647 58.736 58.000 0.148 0.000 1.188 111 F CB 1.022 40.125 39.000 0.172 0.000 1.105 111 F HN 0.621 nan 8.300 nan 0.000 0.536 112 T N 4.933 119.140 114.554 -0.578 0.000 3.060 112 T HA 0.190 4.540 4.350 -0.000 0.000 0.249 112 T C 1.098 175.389 174.700 -0.681 0.000 1.079 112 T CA 0.453 62.259 62.100 -0.490 0.000 1.013 112 T CB -0.495 68.186 68.868 -0.312 0.000 0.975 112 T HN 0.795 nan 8.240 nan 0.000 0.518 113 G N 3.287 111.225 108.800 -1.437 0.000 2.794 113 G HA2 0.297 4.257 3.960 -0.000 0.000 0.249 113 G HA3 0.297 4.257 3.960 -0.000 0.000 0.249 113 G C -2.185 172.556 174.900 -0.265 0.000 1.236 113 G CA -0.756 43.852 45.100 -0.820 0.000 0.880 113 G HN 0.174 nan 8.290 nan 0.000 0.586 114 P HA 0.147 nan 4.420 nan 0.000 0.276 114 P C 0.759 178.111 177.300 0.086 0.000 1.252 114 P CA -0.280 62.821 63.100 0.001 0.000 0.802 114 P CB 1.198 32.894 31.700 -0.007 0.000 1.035 115 T N -0.041 114.553 114.554 0.067 0.000 2.822 115 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 115 T C 0.908 175.655 174.700 0.078 0.000 1.064 115 T CA 2.167 64.316 62.100 0.082 0.000 1.131 115 T CB -0.932 67.968 68.868 0.054 0.000 0.858 115 T HN 0.598 nan 8.240 nan 0.000 0.483 116 D N 0.070 120.506 120.400 0.060 0.000 2.339 116 D HA 0.302 4.942 4.640 -0.000 0.000 0.217 116 D C 0.361 176.690 176.300 0.047 0.000 1.050 116 D CA -0.072 53.954 54.000 0.043 0.000 0.856 116 D CB -0.149 40.665 40.800 0.023 0.000 0.922 116 D HN 0.370 nan 8.370 nan 0.000 0.518 117 A N 0.491 123.369 122.820 0.097 0.000 2.249 117 A HA 0.541 4.861 4.320 -0.000 0.000 0.314 117 A C -0.157 177.486 177.584 0.098 0.000 1.290 117 A CA -0.714 51.392 52.037 0.115 0.000 0.893 117 A CB 0.547 19.673 19.000 0.211 0.000 1.165 117 A HN 0.045 nan 8.150 nan 0.000 0.530 118 K N 1.099 121.479 120.400 -0.034 0.000 2.318 118 K HA 0.801 5.121 4.320 -0.000 0.000 0.249 118 K C -0.501 175.974 176.600 -0.209 0.000 0.942 118 K CA -0.418 55.785 56.287 -0.140 0.000 0.808 118 K CB 2.489 34.939 32.500 -0.083 0.000 1.189 118 K HN 0.845 nan 8.250 nan 0.000 0.428 119 A N 1.871 124.481 122.820 -0.349 0.000 2.593 119 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 119 A C -1.648 175.623 177.584 -0.522 0.000 1.126 119 A CA -0.772 51.008 52.037 -0.429 0.000 0.695 119 A CB 1.811 20.475 19.000 -0.560 0.000 1.290 119 A HN 0.746 nan 8.150 nan 0.000 0.414 120 R N 0.331 120.405 120.500 -0.710 0.000 2.574 120 R HA 0.672 5.012 4.340 -0.000 0.000 0.288 120 R C -2.052 173.700 176.300 -0.913 0.000 1.004 120 R CA -0.332 55.393 56.100 -0.625 0.000 0.895 120 R CB 1.067 31.145 30.300 -0.371 0.000 1.191 120 R HN 0.717 nan 8.270 nan 0.000 0.444 121 Y N 2.751 122.500 120.300 -0.918 0.000 2.630 121 Y HA 0.591 5.141 4.550 -0.000 0.000 0.337 121 Y C 0.022 175.436 175.900 -0.810 0.000 1.051 121 Y CA -1.112 56.391 58.100 -0.997 0.000 1.121 121 Y CB 2.148 39.649 38.460 -1.598 0.000 1.299 121 Y HN 0.490 nan 8.280 nan 0.000 0.498 122 M N 1.833 121.245 119.600 -0.313 0.000 2.433 122 M HA 0.751 5.231 4.480 -0.000 0.000 0.290 122 M C -2.393 173.928 176.300 0.036 0.000 1.173 122 M CA -0.796 54.447 55.300 -0.094 0.000 0.905 122 M CB 2.207 34.691 32.600 -0.193 0.000 1.692 122 M HN 0.558 nan 8.290 nan 0.000 0.462 123 V N 3.781 123.755 119.914 0.100 0.000 2.760 123 V HA 1.026 5.145 4.120 -0.000 0.000 0.309 123 V C -1.613 174.462 176.094 -0.031 0.000 1.077 123 V CA 0.083 62.385 62.300 0.002 0.000 0.910 123 V CB 1.793 33.513 31.823 -0.172 0.000 1.008 123 V HN 1.130 nan 8.190 nan 0.000 0.424 124 A N 5.067 127.926 122.820 0.065 0.000 2.566 124 A HA 0.839 5.158 4.320 -0.000 0.000 0.292 124 A C -2.020 175.708 177.584 0.241 0.000 1.112 124 A CA -0.605 51.542 52.037 0.184 0.000 0.707 124 A CB 1.834 20.934 19.000 0.167 0.000 1.302 124 A HN 1.626 nan 8.150 nan 0.000 0.409 125 Y N 1.379 121.811 120.300 0.221 0.000 2.345 125 Y HA 0.558 5.108 4.550 -0.000 0.000 0.331 125 Y C -1.081 174.944 175.900 0.209 0.000 0.959 125 Y CA -0.812 57.416 58.100 0.213 0.000 1.204 125 Y CB 1.435 40.049 38.460 0.256 0.000 1.135 125 Y HN 0.404 nan 8.280 nan 0.000 0.477 126 V N 9.643 129.355 119.914 -0.335 0.000 2.339 126 V HA 0.311 4.431 4.120 -0.000 0.000 0.261 126 V C -2.046 173.759 176.094 -0.481 0.000 1.058 126 V CA -1.778 60.408 62.300 -0.189 0.000 0.897 126 V CB 0.265 32.193 31.823 0.175 0.000 1.052 126 V HN 0.679 nan 8.190 nan 0.000 0.480 127 P HA 0.250 nan 4.420 nan 0.000 0.272 127 P C -2.534 174.703 177.300 -0.105 0.000 1.223 127 P CA -1.576 61.338 63.100 -0.309 0.000 0.784 127 P CB 0.214 31.938 31.700 0.040 0.000 0.923 128 P HA 0.096 nan 4.420 nan 0.000 0.269 128 P C 0.718 178.036 177.300 0.030 0.000 1.215 128 P CA 0.598 63.630 63.100 -0.115 0.000 0.780 128 P CB 0.286 31.868 31.700 -0.196 0.000 0.898 129 G N -0.166 108.691 108.800 0.095 0.000 2.738 129 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.195 129 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.195 129 G C -0.270 174.694 174.900 0.105 0.000 1.001 129 G CA 0.194 45.345 45.100 0.085 0.000 0.759 129 G HN 0.564 nan 8.290 nan 0.000 0.494 130 M N 0.159 119.856 119.600 0.161 0.000 2.970 130 M HA 0.729 5.209 4.480 -0.000 0.000 0.284 130 M C -1.697 174.706 176.300 0.171 0.000 1.254 130 M CA -0.611 54.763 55.300 0.123 0.000 0.744 130 M CB 1.728 34.378 32.600 0.083 0.000 1.758 130 M HN -0.073 nan 8.290 nan 0.000 0.428 131 D N 1.159 121.575 120.400 0.028 0.000 2.256 131 D HA 0.549 5.189 4.640 -0.000 0.000 0.246 131 D C -0.992 175.118 176.300 -0.317 0.000 1.042 131 D CA -0.128 53.786 54.000 -0.142 0.000 0.841 131 D CB 1.737 42.468 40.800 -0.115 0.000 1.223 131 D HN 0.761 nan 8.370 nan 0.000 0.470 132 A N 3.839 126.174 122.820 -0.809 0.000 2.563 132 A HA 0.186 4.506 4.320 -0.000 0.000 0.256 132 A C -1.833 175.567 177.584 -0.307 0.000 1.056 132 A CA -0.561 51.080 52.037 -0.660 0.000 0.775 132 A CB -0.580 17.764 19.000 -1.094 0.000 0.973 132 A HN 0.306 nan 8.150 nan 0.000 0.516 133 P HA 0.103 nan 4.420 nan 0.000 0.269 133 P C -0.516 176.799 177.300 0.024 0.000 1.209 133 P CA -0.104 62.977 63.100 -0.032 0.000 0.776 133 P CB 0.902 32.614 31.700 0.020 0.000 0.876 134 D N 0.538 120.947 120.400 0.015 0.000 2.349 134 D HA -0.001 4.639 4.640 -0.000 0.000 0.214 134 D C -0.024 176.365 176.300 0.148 0.000 1.063 134 D CA -0.135 53.873 54.000 0.013 0.000 0.847 134 D CB -0.568 40.204 40.800 -0.046 0.000 0.933 134 D HN 0.599 nan 8.370 nan 0.000 0.513 135 N N -1.651 117.189 118.700 0.232 0.000 2.308 135 N HA 0.317 5.057 4.740 -0.000 0.000 0.283 135 N C -2.702 172.776 175.510 -0.054 0.000 1.105 135 N CA -1.636 51.520 53.050 0.177 0.000 0.840 135 N CB 2.585 41.092 38.487 0.033 0.000 1.633 135 N HN -0.428 nan 8.380 nan 0.000 0.476 136 P HA -0.310 nan 4.420 nan 0.000 0.216 136 P C 1.018 178.098 177.300 -0.366 0.000 1.167 136 P CA 1.764 64.494 63.100 -0.616 0.000 0.914 136 P CB 0.044 31.459 31.700 -0.476 0.000 0.793 137 E N 0.175 120.247 120.200 -0.213 0.000 2.284 137 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 137 E C 1.619 178.208 176.600 -0.020 0.000 1.008 137 E CA 1.506 57.828 56.400 -0.129 0.000 0.829 137 E CB -1.049 28.610 29.700 -0.069 0.000 0.744 137 E HN 0.470 nan 8.360 nan 0.000 0.491 138 E N 0.281 120.470 120.200 -0.017 0.000 2.216 138 E HA 0.135 4.485 4.350 -0.000 0.000 0.192 138 E C 1.931 178.589 176.600 0.097 0.000 0.973 138 E CA 0.615 57.061 56.400 0.076 0.000 0.851 138 E CB 0.118 29.829 29.700 0.018 0.000 0.804 138 E HN 0.351 nan 8.360 nan 0.000 0.477 139 A N 1.063 123.841 122.820 -0.070 0.000 2.123 139 A HA 0.140 4.459 4.320 -0.000 0.000 0.214 139 A C 2.216 179.697 177.584 -0.173 0.000 1.152 139 A CA 0.912 52.881 52.037 -0.114 0.000 0.728 139 A CB -0.181 18.644 19.000 -0.291 0.000 0.814 139 A HN 0.231 nan 8.150 nan 0.000 0.464 140 A N -0.852 121.781 122.820 -0.312 0.000 2.186 140 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 140 A C 1.661 179.101 177.584 -0.241 0.000 1.159 140 A CA 1.269 53.011 52.037 -0.492 0.000 0.680 140 A CB -0.845 17.859 19.000 -0.495 0.000 0.787 140 A HN 0.697 nan 8.150 nan 0.000 0.467 141 H N -1.915 117.179 119.070 0.040 0.000 2.539 141 H HA 0.119 4.675 4.556 -0.000 0.000 0.269 141 H C 0.446 175.855 175.328 0.135 0.000 0.980 141 H CA 0.229 56.333 56.048 0.093 0.000 1.152 141 H CB -0.033 29.756 29.762 0.046 0.000 1.407 141 H HN 0.504 nan 8.280 nan 0.000 0.564 142 C N 0.762 120.213 119.300 0.251 0.000 2.380 142 C HA 0.338 4.798 4.460 -0.000 0.000 0.393 142 C C 0.917 176.084 174.990 0.295 0.000 1.284 142 C CA -0.925 58.239 59.018 0.245 0.000 2.033 142 C CB 0.666 28.531 27.740 0.208 0.000 2.165 142 C HN 0.125 nan 8.230 nan 0.000 0.540 143 I N 3.356 124.100 120.570 0.290 0.000 2.671 143 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 143 I C 0.916 177.264 176.117 0.386 0.000 1.148 143 I CA 1.310 62.773 61.300 0.272 0.000 1.386 143 I CB -0.683 37.495 38.000 0.297 0.000 1.406 143 I HN 0.732 nan 8.210 nan 0.000 0.540 144 H N 4.758 123.985 119.070 0.263 0.000 2.943 144 H HA 0.963 5.519 4.556 -0.000 0.000 0.323 144 H C -1.563 173.957 175.328 0.320 0.000 1.296 144 H CA -1.540 54.658 56.048 0.249 0.000 1.155 144 H CB 1.897 31.709 29.762 0.083 0.000 1.882 144 H HN 0.507 nan 8.280 nan 0.000 0.553 145 A N 1.266 124.371 122.820 0.476 0.000 2.491 145 A HA 0.339 4.658 4.320 -0.000 0.000 0.293 145 A C -0.909 176.920 177.584 0.409 0.000 1.047 145 A CA -0.650 51.658 52.037 0.450 0.000 0.735 145 A CB 1.906 21.325 19.000 0.697 0.000 1.281 145 A HN 0.802 nan 8.150 nan 0.000 0.398 146 E N 1.386 121.787 120.200 0.336 0.000 2.227 146 E HA 0.754 5.104 4.350 -0.000 0.000 0.268 146 E C -1.134 175.629 176.600 0.272 0.000 0.990 146 E CA -0.611 55.919 56.400 0.217 0.000 0.856 146 E CB 1.441 31.206 29.700 0.109 0.000 1.159 146 E HN 0.992 nan 8.360 nan 0.000 0.401 147 W N 2.850 124.038 121.300 -0.187 0.000 3.700 147 W HA 0.307 4.967 4.660 -0.000 0.000 0.279 147 W C -2.059 174.397 176.519 -0.104 0.000 1.270 147 W CA -0.685 56.541 57.345 -0.200 0.000 1.216 147 W CB -0.019 29.128 29.460 -0.521 0.000 1.292 147 W HN 0.514 nan 8.180 nan 0.000 0.557 148 D N 0.939 121.384 120.400 0.075 0.000 2.442 148 D HA 0.655 5.295 4.640 -0.000 0.000 0.254 148 D C 0.158 176.499 176.300 0.067 0.000 1.069 148 D CA -0.329 53.637 54.000 -0.056 0.000 1.017 148 D CB 1.301 42.060 40.800 -0.067 0.000 1.172 148 D HN 0.529 nan 8.370 nan 0.000 0.561 149 T N -3.556 110.963 114.554 -0.059 0.000 2.899 149 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 149 T C 0.578 175.302 174.700 0.040 0.000 1.004 149 T CA -0.081 61.997 62.100 -0.036 0.000 1.043 149 T CB 1.084 69.735 68.868 -0.361 0.000 1.013 149 T HN 0.845 nan 8.240 nan 0.000 0.518 150 G N 0.679 109.544 108.800 0.108 0.000 2.529 150 G HA2 0.340 4.300 3.960 -0.000 0.000 0.238 150 G HA3 0.340 4.300 3.960 -0.000 0.000 0.238 150 G C 0.143 175.124 174.900 0.135 0.000 1.207 150 G CA -0.206 44.959 45.100 0.107 0.000 0.928 150 G HN 0.722 nan 8.290 nan 0.000 0.495 151 L N 0.639 121.930 121.223 0.114 0.000 2.042 151 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 151 L C 0.727 177.675 176.870 0.130 0.000 1.076 151 L CA 1.442 56.347 54.840 0.109 0.000 0.749 151 L CB -0.982 41.128 42.059 0.086 0.000 0.893 151 L HN 0.498 nan 8.230 nan 0.000 0.432 152 N N -0.113 118.674 118.700 0.144 0.000 2.402 152 N HA 0.028 4.767 4.740 -0.000 0.000 0.252 152 N C 1.253 176.894 175.510 0.217 0.000 1.118 152 N CA -0.026 53.120 53.050 0.161 0.000 0.945 152 N CB 0.916 39.495 38.487 0.153 0.000 1.147 152 N HN 0.143 nan 8.380 nan 0.000 0.495 153 S N 2.381 118.208 115.700 0.213 0.000 2.356 153 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 153 S C 0.930 175.714 174.600 0.307 0.000 1.032 153 S CA 1.071 59.432 58.200 0.268 0.000 1.005 153 S CB 0.080 63.401 63.200 0.201 0.000 0.867 153 S HN 0.581 nan 8.310 nan 0.000 0.449 154 K N 0.306 120.853 120.400 0.245 0.000 2.098 154 K HA 0.469 4.789 4.320 -0.000 0.000 0.261 154 K C -1.427 175.321 176.600 0.247 0.000 0.987 154 K CA -0.635 55.800 56.287 0.247 0.000 0.916 154 K CB 0.680 33.283 32.500 0.172 0.000 1.039 154 K HN 0.192 nan 8.250 nan 0.000 0.455 155 F N 1.730 121.697 119.950 0.028 0.000 2.588 155 F HA 0.327 4.854 4.527 -0.000 0.000 0.318 155 F C -1.290 174.416 175.800 -0.158 0.000 1.155 155 F CA -0.314 57.577 58.000 -0.181 0.000 0.967 155 F CB 1.917 40.513 39.000 -0.673 0.000 1.236 155 F HN 0.439 nan 8.300 nan 0.000 0.455 156 T N 5.833 119.890 114.554 -0.828 0.000 2.918 156 T HA 0.657 5.006 4.350 -0.000 0.000 0.286 156 T C -1.819 172.411 174.700 -0.783 0.000 1.026 156 T CA -0.470 61.196 62.100 -0.722 0.000 1.031 156 T CB 1.739 70.208 68.868 -0.665 0.000 1.046 156 T HN 0.479 nan 8.240 nan 0.000 0.479 157 F N 0.976 120.609 119.950 -0.529 0.000 2.604 157 F HA 0.491 5.018 4.527 -0.000 0.000 0.316 157 F C -0.890 174.833 175.800 -0.128 0.000 1.136 157 F CA -0.649 57.207 58.000 -0.240 0.000 0.989 157 F CB 1.547 40.646 39.000 0.166 0.000 1.258 157 F HN 0.497 nan 8.300 nan 0.000 0.451 158 S N 6.145 121.534 115.700 -0.519 0.000 2.499 158 S HA 0.581 5.051 4.470 -0.000 0.000 0.279 158 S C -0.493 173.986 174.600 -0.203 0.000 1.219 158 S CA -0.601 57.423 58.200 -0.294 0.000 1.062 158 S CB 0.979 63.994 63.200 -0.309 0.000 0.978 158 S HN 0.379 nan 8.310 nan 0.000 0.489 159 I N 5.490 126.092 120.570 0.054 0.000 2.306 159 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 159 I C -2.082 173.997 176.117 -0.064 0.000 1.036 159 I CA -3.060 58.299 61.300 0.097 0.000 1.221 159 I CB 0.268 38.395 38.000 0.212 0.000 1.385 159 I HN 0.320 nan 8.210 nan 0.000 0.472 160 P HA -0.057 nan 4.420 nan 0.000 0.268 160 P C -0.824 176.353 177.300 -0.205 0.000 1.204 160 P CA -0.047 62.931 63.100 -0.204 0.000 0.768 160 P CB 0.531 32.087 31.700 -0.240 0.000 0.842 161 Y N 5.140 125.337 120.300 -0.171 0.000 2.539 161 Y HA 0.350 4.900 4.550 -0.000 0.000 0.352 161 Y C -0.170 175.641 175.900 -0.148 0.000 1.004 161 Y CA -0.663 57.344 58.100 -0.156 0.000 1.278 161 Y CB -0.295 38.050 38.460 -0.192 0.000 1.136 161 Y HN 0.199 nan 8.280 nan 0.000 0.528 162 I N 6.101 126.600 120.570 -0.119 0.000 2.537 162 I HA 0.260 4.430 4.170 -0.000 0.000 0.276 162 I C -0.371 175.712 176.117 -0.057 0.000 1.063 162 I CA -0.359 60.947 61.300 0.010 0.000 1.144 162 I CB 0.828 38.847 38.000 0.032 0.000 1.252 162 I HN 0.497 nan 8.210 nan 0.000 0.480 163 S N 3.134 118.823 115.700 -0.018 0.000 2.661 163 S HA 0.756 5.226 4.470 -0.000 0.000 0.285 163 S C 0.864 175.503 174.600 0.066 0.000 1.138 163 S CA 0.192 58.364 58.200 -0.046 0.000 0.855 163 S CB 1.958 65.009 63.200 -0.248 0.000 1.136 163 S HN 0.561 nan 8.310 nan 0.000 0.484 164 A N 1.631 124.475 122.820 0.040 0.000 1.873 164 A HA 0.502 4.822 4.320 -0.000 0.000 0.215 164 A C 1.251 178.867 177.584 0.053 0.000 1.186 164 A CA 1.371 53.434 52.037 0.044 0.000 0.616 164 A CB -1.269 17.751 19.000 0.034 0.000 0.823 164 A HN 1.252 nan 8.150 nan 0.000 0.442 165 A N -0.601 122.256 122.820 0.062 0.000 2.257 165 A HA 0.468 4.788 4.320 -0.000 0.000 0.289 165 A C 0.351 177.980 177.584 0.075 0.000 1.095 165 A CA 0.026 52.097 52.037 0.056 0.000 0.836 165 A CB 0.300 19.323 19.000 0.038 0.000 1.111 165 A HN 0.236 nan 8.150 nan 0.000 0.497 166 D N -1.159 119.238 120.400 -0.005 0.000 2.277 166 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 166 D C -0.401 175.630 176.300 -0.447 0.000 0.962 166 D CA 1.655 55.528 54.000 -0.213 0.000 0.865 166 D CB -0.039 40.655 40.800 -0.176 0.000 0.939 166 D HN 0.514 nan 8.370 nan 0.000 0.510 167 Y N -0.879 119.359 120.300 -0.103 0.000 2.633 167 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 167 Y C 0.343 176.219 175.900 -0.040 0.000 1.045 167 Y CA -0.695 57.336 58.100 -0.114 0.000 1.098 167 Y CB 2.214 40.584 38.460 -0.150 0.000 1.296 167 Y HN -0.397 nan 8.280 nan 0.000 0.494 168 T N -0.527 114.120 114.554 0.155 0.000 2.841 168 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 168 T C -1.722 173.110 174.700 0.219 0.000 1.166 168 T CA -1.020 61.131 62.100 0.085 0.000 1.007 168 T CB 0.873 69.848 68.868 0.179 0.000 1.253 168 T HN 0.212 nan 8.240 nan 0.000 0.511 169 Y N 1.377 121.851 120.300 0.289 0.000 2.309 169 Y HA 0.285 4.835 4.550 -0.000 0.000 0.327 169 Y C 2.246 178.254 175.900 0.180 0.000 1.172 169 Y CA -0.439 57.792 58.100 0.219 0.000 1.280 169 Y CB 0.536 39.068 38.460 0.119 0.000 1.234 169 Y HN 0.840 nan 8.280 nan 0.000 0.512 170 T N -0.745 113.985 114.554 0.293 0.000 2.851 170 T HA 0.129 4.479 4.350 -0.000 0.000 0.262 170 T C 1.083 175.830 174.700 0.078 0.000 1.043 170 T CA 0.413 62.561 62.100 0.080 0.000 1.140 170 T CB -0.414 68.516 68.868 0.103 0.000 0.872 170 T HN 0.657 nan 8.240 nan 0.000 0.446 171 A N 1.187 124.073 122.820 0.110 0.000 2.429 171 A HA 0.541 4.861 4.320 -0.000 0.000 0.242 171 A C 0.396 178.012 177.584 0.054 0.000 1.088 171 A CA -0.263 51.798 52.037 0.040 0.000 0.784 171 A CB 0.102 19.091 19.000 -0.019 0.000 1.038 171 A HN 0.413 nan 8.150 nan 0.000 0.501 172 S N -0.755 114.965 115.700 0.033 0.000 2.519 172 S HA 0.467 4.937 4.470 -0.000 0.000 0.309 172 S C -0.683 173.969 174.600 0.086 0.000 1.100 172 S CA -0.580 57.658 58.200 0.063 0.000 1.059 172 S CB 0.307 63.539 63.200 0.054 0.000 1.008 172 S HN 0.813 nan 8.310 nan 0.000 0.478 173 H N 2.297 121.346 119.070 -0.035 0.000 2.615 173 H HA 0.306 4.862 4.556 -0.000 0.000 0.363 173 H C 1.130 176.447 175.328 -0.018 0.000 1.148 173 H CA 0.052 56.071 56.048 -0.048 0.000 1.401 173 H CB 1.251 30.978 29.762 -0.057 0.000 1.461 173 H HN 0.814 nan 8.280 nan 0.000 0.588 174 E N 2.822 122.823 120.200 -0.331 0.000 2.077 174 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 174 E C 1.829 178.246 176.600 -0.306 0.000 0.989 174 E CA 1.577 57.803 56.400 -0.291 0.000 0.800 174 E CB -0.198 29.328 29.700 -0.290 0.000 0.746 174 E HN 0.730 nan 8.360 nan 0.000 0.452 175 A N 0.491 122.984 122.820 -0.545 0.000 2.125 175 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 175 A C 0.474 178.010 177.584 -0.080 0.000 1.156 175 A CA 0.699 52.584 52.037 -0.254 0.000 0.671 175 A CB -0.399 18.477 19.000 -0.207 0.000 0.794 175 A HN 0.251 nan 8.150 nan 0.000 0.459 176 E N 0.234 120.410 120.200 -0.040 0.000 2.180 176 E HA 0.256 4.605 4.350 -0.000 0.000 0.283 176 E C 0.546 177.159 176.600 0.021 0.000 1.061 176 E CA 0.097 56.513 56.400 0.026 0.000 0.861 176 E CB 0.819 30.558 29.700 0.065 0.000 1.056 176 E HN 0.391 nan 8.360 nan 0.000 0.407 177 T N 1.209 115.783 114.554 0.034 0.000 2.814 177 T HA -0.044 4.306 4.350 -0.000 0.000 0.254 177 T C 0.880 175.629 174.700 0.082 0.000 1.037 177 T CA 0.515 62.645 62.100 0.050 0.000 1.143 177 T CB 0.158 69.059 68.868 0.054 0.000 0.866 177 T HN 0.322 nan 8.240 nan 0.000 0.431 178 T N 2.228 116.832 114.554 0.084 0.000 2.922 178 T HA 0.336 4.686 4.350 -0.000 0.000 0.285 178 T C 0.224 174.924 174.700 -0.001 0.000 1.005 178 T CA -0.705 61.457 62.100 0.102 0.000 1.061 178 T CB 0.555 69.493 68.868 0.116 0.000 1.007 178 T HN 0.370 nan 8.240 nan 0.000 0.502 179 C N 3.824 123.070 119.300 -0.090 0.000 2.667 179 C HA 0.099 4.559 4.460 -0.000 0.000 0.392 179 C C 2.508 177.365 174.990 -0.223 0.000 1.332 179 C CA -1.025 57.900 59.018 -0.156 0.000 1.594 179 C CB -2.120 25.473 27.740 -0.245 0.000 2.345 179 C HN 0.867 nan 8.230 nan 0.000 0.594 180 V N 1.588 121.454 119.914 -0.081 0.000 2.418 180 V HA -0.266 3.854 4.120 -0.000 0.000 0.258 180 V C 1.660 177.691 176.094 -0.106 0.000 1.088 180 V CA 1.849 64.116 62.300 -0.055 0.000 1.091 180 V CB -0.637 31.212 31.823 0.043 0.000 0.669 180 V HN 0.892 nan 8.190 nan 0.000 0.461 181 Q N 0.826 120.551 119.800 -0.125 0.000 2.201 181 Q HA 0.453 4.792 4.340 -0.000 0.000 0.236 181 Q C 1.040 176.935 176.000 -0.174 0.000 0.857 181 Q CA 0.633 56.381 55.803 -0.091 0.000 1.025 181 Q CB 0.200 28.946 28.738 0.014 0.000 1.124 181 Q HN 0.941 nan 8.270 nan 0.000 0.473 182 G N 0.611 109.087 108.800 -0.541 0.000 2.642 182 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 182 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 182 G C -0.723 173.643 174.900 -0.890 0.000 1.338 182 G CA -0.343 44.206 45.100 -0.918 0.000 0.883 182 G HN 0.241 nan 8.290 nan 0.000 0.570 183 W N -2.077 119.106 121.300 -0.194 0.000 3.038 183 W HA 0.614 5.274 4.660 -0.000 0.000 0.347 183 W C -0.296 176.079 176.519 -0.241 0.000 1.219 183 W CA -0.194 57.046 57.345 -0.175 0.000 1.142 183 W CB 1.583 30.947 29.460 -0.160 0.000 1.484 183 W HN 1.119 nan 8.180 nan 0.000 0.586 184 V N 1.141 120.994 119.914 -0.101 0.000 2.525 184 V HA 0.696 4.816 4.120 -0.000 0.000 0.299 184 V C -0.850 175.075 176.094 -0.283 0.000 1.034 184 V CA -0.484 61.720 62.300 -0.160 0.000 0.863 184 V CB 0.645 32.342 31.823 -0.210 0.000 0.999 184 V HN 0.635 nan 8.190 nan 0.000 0.423 185 C N 5.496 124.761 119.300 -0.058 0.000 2.456 185 C HA 0.858 5.318 4.460 -0.000 0.000 0.325 185 C C 0.126 175.134 174.990 0.029 0.000 1.217 185 C CA -0.681 58.282 59.018 -0.091 0.000 1.687 185 C CB 0.779 28.456 27.740 -0.106 0.000 2.270 185 C HN 1.260 nan 8.230 nan 0.000 0.499 186 V N 3.059 122.921 119.914 -0.087 0.000 2.487 186 V HA 0.731 4.851 4.120 -0.000 0.000 0.298 186 V C -1.455 174.565 176.094 -0.123 0.000 1.028 186 V CA -0.125 62.191 62.300 0.025 0.000 0.860 186 V CB 0.991 32.834 31.823 0.033 0.000 0.991 186 V HN 0.823 nan 8.190 nan 0.000 0.427 187 Y N 3.601 123.840 120.300 -0.102 0.000 2.679 187 Y HA 0.700 5.250 4.550 -0.000 0.000 0.331 187 Y C 0.337 176.158 175.900 -0.131 0.000 1.183 187 Y CA -0.898 57.133 58.100 -0.115 0.000 1.290 187 Y CB 0.913 39.285 38.460 -0.147 0.000 1.489 187 Y HN 0.744 nan 8.280 nan 0.000 0.583 188 Q N 0.129 119.920 119.800 -0.014 0.000 2.359 188 Q HA 0.437 4.777 4.340 -0.000 0.000 0.274 188 Q C -0.860 174.991 176.000 -0.248 0.000 1.074 188 Q CA -0.517 55.129 55.803 -0.262 0.000 0.810 188 Q CB 1.745 30.328 28.738 -0.259 0.000 1.342 188 Q HN 0.652 nan 8.270 nan 0.000 0.427 189 I N 0.700 121.053 120.570 -0.362 0.000 3.039 189 I HA 0.218 4.388 4.170 -0.000 0.000 0.270 189 I C 0.502 176.456 176.117 -0.271 0.000 1.150 189 I CA 0.756 61.892 61.300 -0.273 0.000 1.448 189 I CB 0.140 37.980 38.000 -0.268 0.000 1.197 189 I HN 0.692 nan 8.210 nan 0.000 0.450 190 T N 0.089 114.445 114.554 -0.331 0.000 2.658 190 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 190 T C -1.002 173.535 174.700 -0.273 0.000 1.551 190 T CA -0.572 61.350 62.100 -0.297 0.000 0.985 190 T CB 2.611 71.355 68.868 -0.206 0.000 1.731 190 T HN 0.521 nan 8.240 nan 0.000 0.486 191 H N -2.226 116.715 119.070 -0.215 0.000 2.849 191 H HA 0.620 5.175 4.556 -0.000 0.000 0.271 191 H C -1.337 173.919 175.328 -0.122 0.000 1.461 191 H CA -1.139 54.789 56.048 -0.200 0.000 1.146 191 H CB 0.897 30.533 29.762 -0.210 0.000 1.834 191 H HN 1.146 nan 8.280 nan 0.000 0.555 192 G N 0.616 109.525 108.800 0.183 0.000 2.728 192 G HA2 0.384 4.343 3.960 -0.000 0.000 0.294 192 G HA3 0.384 4.343 3.960 -0.000 0.000 0.294 192 G C -0.460 174.432 174.900 -0.015 0.000 1.398 192 G CA -0.600 44.566 45.100 0.109 0.000 1.183 192 G HN 0.611 nan 8.290 nan 0.000 0.578 193 K N -0.632 119.755 120.400 -0.022 0.000 3.274 193 K HA -0.250 4.070 4.320 -0.000 0.000 0.305 193 K C 1.444 177.948 176.600 -0.159 0.000 1.225 193 K CA 1.344 57.592 56.287 -0.064 0.000 0.904 193 K CB -1.396 31.090 32.500 -0.023 0.000 1.227 193 K HN 1.129 nan 8.250 nan 0.000 0.453 194 A N 0.711 123.265 122.820 -0.443 0.000 2.267 194 A HA 0.058 4.378 4.320 -0.000 0.000 0.213 194 A C 0.232 177.474 177.584 -0.569 0.000 1.192 194 A CA 0.541 52.267 52.037 -0.517 0.000 0.851 194 A CB -0.100 18.563 19.000 -0.561 0.000 0.881 194 A HN 0.500 nan 8.150 nan 0.000 0.494 195 D N -1.860 118.212 120.400 -0.547 0.000 2.449 195 D HA 0.408 5.048 4.640 -0.000 0.000 0.236 195 D C 0.877 177.156 176.300 -0.035 0.000 1.149 195 D CA 0.571 54.519 54.000 -0.086 0.000 0.878 195 D CB 0.655 41.508 40.800 0.087 0.000 1.198 195 D HN 0.898 nan 8.370 nan 0.000 0.446 196 A N 1.313 124.149 122.820 0.027 0.000 2.666 196 A HA -0.232 4.088 4.320 -0.000 0.000 0.229 196 A C 0.437 178.023 177.584 0.005 0.000 0.648 196 A CA 0.897 52.945 52.037 0.018 0.000 1.273 196 A CB -2.361 16.634 19.000 -0.007 0.000 1.323 196 A HN 0.736 nan 8.150 nan 0.000 0.692 197 D N 1.065 121.456 120.400 -0.014 0.000 2.488 197 D HA 0.433 5.072 4.640 -0.000 0.000 0.238 197 D C 0.430 176.725 176.300 -0.009 0.000 1.138 197 D CA 1.115 55.083 54.000 -0.053 0.000 0.873 197 D CB 0.772 41.542 40.800 -0.050 0.000 1.183 197 D HN 1.076 nan 8.370 nan 0.000 0.458 198 A N 2.265 124.993 122.820 -0.153 0.000 2.328 198 A HA 0.354 4.674 4.320 -0.000 0.000 0.284 198 A C -0.205 177.375 177.584 -0.006 0.000 1.160 198 A CA -0.507 51.465 52.037 -0.110 0.000 0.818 198 A CB 0.500 19.209 19.000 -0.486 0.000 1.087 198 A HN 0.426 nan 8.150 nan 0.000 0.504 199 L N 4.466 125.797 121.223 0.180 0.000 2.599 199 L HA 0.353 4.693 4.340 -0.000 0.000 0.241 199 L C -0.042 177.007 176.870 0.298 0.000 1.207 199 L CA -0.388 54.599 54.840 0.245 0.000 0.987 199 L CB 0.996 43.181 42.059 0.209 0.000 1.318 199 L HN 0.604 nan 8.230 nan 0.000 0.458 200 V N 4.486 124.566 119.914 0.277 0.000 2.557 200 V HA 0.289 4.409 4.120 -0.000 0.000 0.301 200 V C -0.236 176.093 176.094 0.392 0.000 1.026 200 V CA 0.534 63.033 62.300 0.331 0.000 1.137 200 V CB 1.195 33.147 31.823 0.216 0.000 0.917 200 V HN 0.527 nan 8.190 nan 0.000 0.484 201 V N 5.703 125.891 119.914 0.457 0.000 2.680 201 V HA 0.993 5.113 4.120 -0.000 0.000 0.309 201 V C -0.223 176.087 176.094 0.360 0.000 1.052 201 V CA 0.405 62.940 62.300 0.390 0.000 0.908 201 V CB 2.077 34.176 31.823 0.459 0.000 1.001 201 V HN 1.324 nan 8.190 nan 0.000 0.431 202 S N 3.793 119.600 115.700 0.177 0.000 2.667 202 S HA 1.008 5.478 4.470 -0.000 0.000 0.292 202 S C -0.323 174.281 174.600 0.007 0.000 1.126 202 S CA -0.430 57.795 58.200 0.042 0.000 0.881 202 S CB 1.831 64.913 63.200 -0.197 0.000 1.132 202 S HN 2.183 nan 8.310 nan 0.000 0.492 203 A N 0.946 123.737 122.820 -0.048 0.000 2.422 203 A HA 0.865 5.185 4.320 -0.000 0.000 0.302 203 A C -0.273 177.266 177.584 -0.075 0.000 1.041 203 A CA -0.582 51.471 52.037 0.026 0.000 0.708 203 A CB 1.445 20.468 19.000 0.038 0.000 1.257 203 A HN 1.566 nan 8.150 nan 0.000 0.414 204 S N 0.954 116.650 115.700 -0.006 0.000 2.634 204 S HA 0.874 5.344 4.470 -0.000 0.000 0.296 204 S C 0.081 174.601 174.600 -0.133 0.000 1.104 204 S CA -0.130 58.018 58.200 -0.087 0.000 0.920 204 S CB 1.625 64.795 63.200 -0.049 0.000 1.111 204 S HN 2.124 nan 8.310 nan 0.000 0.493 205 A N 0.755 123.446 122.820 -0.214 0.000 2.388 205 A HA 0.681 5.001 4.320 -0.000 0.000 0.257 205 A C 0.797 178.300 177.584 -0.135 0.000 1.095 205 A CA -0.066 51.759 52.037 -0.353 0.000 0.791 205 A CB -0.533 18.288 19.000 -0.298 0.000 1.029 205 A HN 1.328 nan 8.150 nan 0.000 0.489 206 G N 0.338 109.093 108.800 -0.076 0.000 2.580 206 G HA2 0.380 4.340 3.960 -0.000 0.000 0.278 206 G HA3 0.380 4.340 3.960 -0.000 0.000 0.278 206 G C 0.680 175.624 174.900 0.074 0.000 1.212 206 G CA -0.313 44.798 45.100 0.018 0.000 0.939 206 G HN 0.775 nan 8.290 nan 0.000 0.513 207 K N -0.351 120.069 120.400 0.033 0.000 2.026 207 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 207 K C 1.850 178.481 176.600 0.051 0.000 1.048 207 K CA 1.896 58.201 56.287 0.030 0.000 0.929 207 K CB 0.093 32.589 32.500 -0.007 0.000 0.713 207 K HN 0.605 nan 8.250 nan 0.000 0.439 208 D N -0.517 119.908 120.400 0.042 0.000 2.319 208 D HA -0.095 4.545 4.640 -0.000 0.000 0.230 208 D C -0.148 176.174 176.300 0.037 0.000 1.094 208 D CA -0.352 53.653 54.000 0.008 0.000 0.856 208 D CB -0.606 40.164 40.800 -0.050 0.000 0.915 208 D HN 0.053 nan 8.370 nan 0.000 0.517 209 F N 1.855 121.794 119.950 -0.019 0.000 2.504 209 F HA 0.276 4.803 4.527 -0.000 0.000 0.369 209 F C 0.219 176.034 175.800 0.025 0.000 1.082 209 F CA -0.332 57.683 58.000 0.026 0.000 1.216 209 F CB 0.669 39.716 39.000 0.078 0.000 1.108 209 F HN -0.130 nan 8.300 nan 0.000 0.554 210 E N 5.683 125.527 120.200 -0.594 0.000 2.293 210 E HA 0.474 4.824 4.350 -0.000 0.000 0.270 210 E C -2.150 174.161 176.600 -0.481 0.000 0.879 210 E CA -1.006 55.159 56.400 -0.392 0.000 0.756 210 E CB 1.631 31.204 29.700 -0.213 0.000 1.208 210 E HN 0.564 nan 8.360 nan 0.000 0.428 211 L N 3.932 124.962 121.223 -0.320 0.000 2.362 211 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 211 L C -0.870 175.773 176.870 -0.378 0.000 0.998 211 L CA -0.435 54.186 54.840 -0.364 0.000 0.820 211 L CB 1.362 43.091 42.059 -0.550 0.000 1.270 211 L HN 0.631 nan 8.230 nan 0.000 0.415 212 R N 3.150 123.562 120.500 -0.146 0.000 2.774 212 R HA 0.831 5.171 4.340 -0.000 0.000 0.272 212 R C -1.463 174.957 176.300 0.201 0.000 1.000 212 R CA -1.006 55.087 56.100 -0.012 0.000 0.906 212 R CB 0.915 31.163 30.300 -0.086 0.000 1.227 212 R HN 0.142 nan 8.270 nan 0.000 0.468 213 L N 0.053 121.407 121.223 0.218 0.000 3.088 213 L HA -0.078 4.262 4.340 -0.000 0.000 0.711 213 L C -2.288 174.736 176.870 0.257 0.000 1.162 213 L CA 0.400 55.353 54.840 0.188 0.000 1.304 213 L CB -1.583 40.532 42.059 0.093 0.000 1.913 213 L HN 0.863 nan 8.230 nan 0.000 0.917 214 P HA 0.302 nan 4.420 nan 0.000 0.268 214 P C -0.307 176.953 177.300 -0.067 0.000 1.204 214 P CA 0.231 63.272 63.100 -0.099 0.000 0.768 214 P CB 1.955 33.631 31.700 -0.040 0.000 0.842 215 V N 2.225 122.073 119.914 -0.110 0.000 3.049 215 V HA 0.428 4.547 4.120 -0.000 0.000 0.309 215 V C -1.511 174.594 176.094 0.018 0.000 1.148 215 V CA -0.692 61.592 62.300 -0.027 0.000 0.990 215 V CB 2.506 34.330 31.823 0.001 0.000 1.039 215 V HN 0.427 nan 8.190 nan 0.000 0.430 216 D N 4.298 124.713 120.400 0.025 0.000 2.458 216 D HA 0.708 5.348 4.640 -0.000 0.000 0.258 216 D C -0.398 175.930 176.300 0.045 0.000 1.134 216 D CA 0.258 54.295 54.000 0.062 0.000 0.915 216 D CB 1.134 41.938 40.800 0.006 0.000 1.028 216 D HN 0.936 nan 8.370 nan 0.000 0.508 217 A N 3.486 126.335 122.820 0.047 0.000 2.319 217 A HA 0.920 5.240 4.320 -0.000 0.000 0.310 217 A C -0.114 177.475 177.584 0.007 0.000 1.152 217 A CA -0.571 51.471 52.037 0.009 0.000 0.783 217 A CB 1.217 20.206 19.000 -0.017 0.000 1.184 217 A HN 0.355 nan 8.150 nan 0.000 0.474 218 R N 0.261 120.767 120.500 0.010 0.000 3.197 218 R HA 0.173 4.513 4.340 -0.000 0.000 0.271 218 R C 0.089 176.393 176.300 0.006 0.000 0.931 218 R CA -0.559 55.544 56.100 0.006 0.000 0.805 218 R CB -0.090 30.240 30.300 0.049 0.000 1.572 218 R HN 0.705 nan 8.270 nan 0.000 0.462 219 Q N 1.104 120.907 119.800 0.005 0.000 1.406 219 Q HA 0.071 4.411 4.340 -0.000 0.000 0.606 219 Q C 0.124 176.128 176.000 0.005 0.000 0.922 219 Q CA 1.222 57.027 55.803 0.002 0.000 0.902 219 Q CB -0.257 28.480 28.738 -0.001 0.000 0.946 219 Q HN 0.305 nan 8.270 nan 0.000 0.350 220 Q N 0.000 119.803 119.800 0.005 0.000 2.315 220 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 220 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 220 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 220 Q HN 0.000 nan 8.270 nan 0.000 0.481