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 2q0f_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSX XXXXXHVDAT YRLVLDCVAA VDPLMRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTDVEDGKG GDAATQVAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVRRTRV PVVRVKGGGA VDFDITAYRR NGVRNSALLR DATA SEQUENCE AYFEQNPPCR WLSMSIKRWS KQTGLNASVI GGSITSYGFN LMVVYYLLQR DATA SEQUENCE NHLQFVPPST IDVSRVEPLP PHLPLEEPAD EGLELGTQVL DFLHFFLHEF DATA SEQUENCE DSDKQVISLN RPGITTKEEL DWTKSAEDFA RMNGEKVHYQ WCIEDPYELN DATA SEQUENCE LNVGRNVTPL KRDFLRRHLE KARDTALLTI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.305 177.300 0.008 0.000 1.155 3 P CA 0.000 63.105 63.100 0.008 0.000 0.800 3 P CB 0.000 31.702 31.700 0.003 0.000 0.726 4 S N -2.056 113.646 115.700 0.004 0.000 2.588 4 S HA 0.545 5.016 4.470 0.002 0.000 0.269 4 S C -2.628 171.974 174.600 0.004 0.000 1.157 4 S CA -0.722 57.481 58.200 0.005 0.000 0.824 4 S CB 1.713 64.915 63.200 0.002 0.000 1.126 4 S HN 0.129 nan 8.310 nan 0.000 0.464 5 P HA -0.164 nan 4.420 nan 0.000 0.216 5 P C 1.651 178.950 177.300 -0.001 0.000 1.157 5 P CA 2.675 65.781 63.100 0.009 0.000 0.880 5 P CB -0.227 31.483 31.700 0.015 0.000 0.791 6 A N -0.698 122.119 122.820 -0.004 0.000 1.835 6 A HA -0.195 4.127 4.320 0.002 0.000 0.215 6 A C 2.341 179.915 177.584 -0.017 0.000 1.199 6 A CA 2.392 54.422 52.037 -0.011 0.000 0.615 6 A CB -1.769 17.225 19.000 -0.010 0.000 0.838 6 A HN 0.021 nan 8.150 nan 0.000 0.444 7 V N -0.010 119.895 119.914 -0.013 0.000 2.277 7 V HA -0.323 3.799 4.120 0.002 0.000 0.253 7 V C 2.558 178.639 176.094 -0.022 0.000 1.067 7 V CA 2.323 64.614 62.300 -0.016 0.000 1.047 7 V CB -1.290 30.527 31.823 -0.011 0.000 0.649 7 V HN 0.381 nan 8.190 nan 0.000 0.447 8 V N 1.011 120.913 119.914 -0.019 0.000 2.295 8 V HA -0.198 3.923 4.120 0.002 0.000 0.246 8 V C 2.720 178.793 176.094 -0.035 0.000 1.049 8 V CA 2.258 64.542 62.300 -0.026 0.000 1.024 8 V CB -1.687 30.125 31.823 -0.019 0.000 0.648 8 V HN 0.611 nan 8.190 nan 0.000 0.447 9 G N -0.355 108.427 108.800 -0.031 0.000 2.469 9 G HA2 -0.287 3.675 3.960 0.002 0.000 0.219 9 G HA3 -0.287 3.675 3.960 0.002 0.000 0.219 9 G C 1.799 176.664 174.900 -0.059 0.000 1.150 9 G CA 1.007 46.080 45.100 -0.044 0.000 0.763 9 G HN 0.439 nan 8.290 nan 0.000 0.561 10 R N 0.405 120.875 120.500 -0.049 0.000 2.093 10 R HA -0.019 4.322 4.340 0.002 0.000 0.224 10 R C 3.107 179.374 176.300 -0.055 0.000 1.101 10 R CA 1.330 57.399 56.100 -0.053 0.000 0.979 10 R CB -0.211 30.064 30.300 -0.040 0.000 0.877 10 R HN 0.523 nan 8.270 nan 0.000 0.441 11 S N 0.633 116.302 115.700 -0.052 0.000 2.423 11 S HA -0.071 4.400 4.470 0.002 0.000 0.231 11 S C 1.952 176.502 174.600 -0.083 0.000 1.014 11 S CA 0.781 58.945 58.200 -0.059 0.000 0.965 11 S CB -0.239 62.931 63.200 -0.051 0.000 0.785 11 S HN 0.183 nan 8.310 nan 0.000 0.495 12 L N 0.791 121.965 121.223 -0.081 0.000 2.084 12 L HA 0.038 4.379 4.340 0.002 0.000 0.202 12 L C 2.653 179.491 176.870 -0.053 0.000 1.074 12 L CA 0.650 55.437 54.840 -0.089 0.000 0.757 12 L CB -0.626 41.411 42.059 -0.036 0.000 0.918 12 L HN 0.185 nan 8.230 nan 0.000 0.444 13 V N 0.609 120.475 119.914 -0.080 0.000 2.324 13 V HA -0.338 3.783 4.120 0.002 0.000 0.250 13 V C 2.247 178.306 176.094 -0.060 0.000 1.060 13 V CA 2.297 64.522 62.300 -0.124 0.000 1.042 13 V CB -0.878 30.838 31.823 -0.179 0.000 0.650 13 V HN 0.556 nan 8.190 nan 0.000 0.450 14 N N 0.923 119.586 118.700 -0.060 0.000 2.104 14 N HA -0.204 4.537 4.740 0.002 0.000 0.190 14 N C 1.910 177.389 175.510 -0.051 0.000 1.024 14 N CA 1.934 54.956 53.050 -0.046 0.000 0.853 14 N CB -0.271 38.187 38.487 -0.048 0.000 1.008 14 N HN 0.577 nan 8.380 nan 0.000 0.424 15 S N -1.613 114.018 115.700 -0.115 0.000 2.453 15 S HA -0.025 4.446 4.470 0.002 0.000 0.231 15 S C 1.540 176.007 174.600 -0.221 0.000 1.005 15 S CA 0.451 58.530 58.200 -0.202 0.000 0.949 15 S CB -0.678 62.332 63.200 -0.318 0.000 0.774 15 S HN 0.380 nan 8.310 nan 0.000 0.510 16 F N 2.531 122.464 119.950 -0.028 0.000 2.765 16 F HA 0.306 4.834 4.527 0.002 0.000 0.302 16 F C 2.203 178.074 175.800 0.118 0.000 1.111 16 F CA -0.119 57.906 58.000 0.042 0.000 1.359 16 F CB 0.120 39.116 39.000 -0.007 0.000 1.097 16 F HN 0.266 nan 8.300 nan 0.000 0.577 17 K N 0.319 120.835 120.400 0.193 0.000 2.280 17 K HA -0.203 4.118 4.320 0.002 0.000 0.202 17 K C 1.576 178.269 176.600 0.155 0.000 1.047 17 K CA 1.370 57.742 56.287 0.143 0.000 0.942 17 K CB -0.244 32.293 32.500 0.061 0.000 0.739 17 K HN 0.316 nan 8.250 nan 0.000 0.457 18 Q N -0.328 119.573 119.800 0.167 0.000 2.319 18 Q HA 0.032 4.373 4.340 0.002 0.000 0.202 18 Q C 1.218 177.325 176.000 0.178 0.000 0.896 18 Q CA -0.121 55.761 55.803 0.132 0.000 0.942 18 Q CB 0.163 28.952 28.738 0.084 0.000 1.083 18 Q HN 0.409 nan 8.270 nan 0.000 0.510 19 F N 0.652 120.689 119.950 0.145 0.000 2.163 19 F HA -0.183 4.345 4.527 0.002 0.000 0.297 19 F C 2.012 177.888 175.800 0.127 0.000 1.094 19 F CA 1.469 59.564 58.000 0.158 0.000 1.290 19 F CB -0.269 38.900 39.000 0.281 0.000 1.017 19 F HN -0.030 nan 8.300 nan 0.000 0.483 20 V N -0.719 119.379 119.914 0.307 0.000 2.469 20 V HA -0.141 3.981 4.120 0.002 0.000 0.251 20 V C 1.317 177.419 176.094 0.014 0.000 1.064 20 V CA 1.268 63.679 62.300 0.185 0.000 1.066 20 V CB -1.499 30.469 31.823 0.242 0.000 0.667 20 V HN 0.296 nan 8.190 nan 0.000 0.461 29 V N 0.363 120.274 119.914 -0.006 0.000 2.720 29 V HA -0.198 3.923 4.120 0.002 0.000 0.256 29 V C 1.676 177.776 176.094 0.011 0.000 1.082 29 V CA 2.055 64.326 62.300 -0.048 0.000 1.101 29 V CB -0.180 31.587 31.823 -0.094 0.000 0.693 29 V HN 0.427 nan 8.190 nan 0.000 0.479 30 D N 1.288 121.666 120.400 -0.038 0.000 2.172 30 D HA -0.207 4.434 4.640 0.002 0.000 0.196 30 D C 2.201 178.509 176.300 0.013 0.000 0.999 30 D CA 1.756 55.735 54.000 -0.035 0.000 0.856 30 D CB -0.317 40.418 40.800 -0.109 0.000 0.934 30 D HN 0.513 nan 8.370 nan 0.000 0.453 31 A N 0.599 123.395 122.820 -0.039 0.000 1.873 31 A HA -0.137 4.184 4.320 0.002 0.000 0.215 31 A C 2.394 179.993 177.584 0.025 0.000 1.186 31 A CA 2.160 54.185 52.037 -0.019 0.000 0.616 31 A CB -0.930 18.047 19.000 -0.040 0.000 0.823 31 A HN 0.255 nan 8.150 nan 0.000 0.442 32 T N -1.275 113.301 114.554 0.036 0.000 2.652 32 T HA -0.234 4.117 4.350 0.002 0.000 0.267 32 T C 1.801 176.430 174.700 -0.119 0.000 1.039 32 T CA 1.670 63.770 62.100 -0.001 0.000 1.153 32 T CB -0.663 68.236 68.868 0.052 0.000 0.863 32 T HN 0.513 nan 8.240 nan 0.000 0.428 33 Y N 2.224 122.459 120.300 -0.109 0.000 2.096 33 Y HA -0.293 4.258 4.550 0.002 0.000 0.278 33 Y C 2.665 178.415 175.900 -0.250 0.000 1.192 33 Y CA 1.616 59.589 58.100 -0.212 0.000 1.143 33 Y CB -0.127 38.314 38.460 -0.031 0.000 0.963 33 Y HN 0.033 nan 8.280 nan 0.000 0.505 34 R N -0.208 120.326 120.500 0.056 0.000 2.061 34 R HA -0.155 4.186 4.340 0.002 0.000 0.230 34 R C 2.371 178.611 176.300 -0.099 0.000 1.140 34 R CA 1.652 57.757 56.100 0.007 0.000 0.940 34 R CB -0.700 29.624 30.300 0.040 0.000 0.839 34 R HN 0.380 nan 8.270 nan 0.000 0.429 35 L N 0.553 121.739 121.223 -0.063 0.000 2.034 35 L HA -0.290 4.051 4.340 0.002 0.000 0.217 35 L C 2.443 179.234 176.870 -0.131 0.000 1.077 35 L CA 1.649 56.474 54.840 -0.026 0.000 0.769 35 L CB -0.649 41.465 42.059 0.091 0.000 0.890 35 L HN 0.138 nan 8.230 nan 0.000 0.435 36 V N -0.646 119.061 119.914 -0.344 0.000 2.453 36 V HA -0.244 3.877 4.120 0.002 0.000 0.247 36 V C 2.254 178.099 176.094 -0.415 0.000 1.048 36 V CA 1.198 63.203 62.300 -0.491 0.000 1.049 36 V CB -0.320 30.877 31.823 -1.045 0.000 0.672 36 V HN 0.315 nan 8.190 nan 0.000 0.457 37 L N 0.405 121.350 121.223 -0.463 0.000 2.191 37 L HA -0.133 4.208 4.340 0.002 0.000 0.212 37 L C 1.972 178.739 176.870 -0.173 0.000 1.103 37 L CA 1.755 56.390 54.840 -0.342 0.000 0.769 37 L CB -1.015 40.843 42.059 -0.334 0.000 0.908 37 L HN 0.305 nan 8.230 nan 0.000 0.438 38 D N -0.585 119.735 120.400 -0.133 0.000 2.127 38 D HA -0.240 4.401 4.640 0.002 0.000 0.190 38 D C 2.262 178.523 176.300 -0.065 0.000 1.000 38 D CA 2.108 56.064 54.000 -0.073 0.000 0.839 38 D CB -0.603 40.172 40.800 -0.041 0.000 0.955 38 D HN 0.445 nan 8.370 nan 0.000 0.446 39 C N 0.187 119.446 119.300 -0.068 0.000 2.432 39 C HA -0.024 4.438 4.460 0.002 0.000 0.280 39 C C 2.918 177.881 174.990 -0.046 0.000 1.353 39 C CA -0.012 58.982 59.018 -0.040 0.000 1.766 39 C CB -0.817 26.914 27.740 -0.016 0.000 1.924 39 C HN 0.173 nan 8.230 nan 0.000 0.509 40 V N 1.478 121.345 119.914 -0.079 0.000 2.407 40 V HA -0.103 4.018 4.120 0.002 0.000 0.245 40 V C 2.783 178.853 176.094 -0.040 0.000 1.041 40 V CA 1.935 64.196 62.300 -0.065 0.000 1.040 40 V CB -1.346 30.416 31.823 -0.102 0.000 0.671 40 V HN 0.538 nan 8.190 nan 0.000 0.455 41 A N 0.623 123.414 122.820 -0.047 0.000 1.873 41 A HA -0.233 4.089 4.320 0.002 0.000 0.218 41 A C 2.479 180.052 177.584 -0.018 0.000 1.193 41 A CA 2.523 54.544 52.037 -0.027 0.000 0.629 41 A CB -1.040 17.941 19.000 -0.031 0.000 0.826 41 A HN 0.600 nan 8.150 nan 0.000 0.447 42 A N -0.900 121.906 122.820 -0.023 0.000 1.927 42 A HA -0.096 4.226 4.320 0.002 0.000 0.220 42 A C 2.296 179.875 177.584 -0.008 0.000 1.185 42 A CA 2.187 54.214 52.037 -0.017 0.000 0.639 42 A CB -0.984 18.004 19.000 -0.020 0.000 0.820 42 A HN 0.452 nan 8.150 nan 0.000 0.451 43 V N -0.564 119.347 119.914 -0.006 0.000 2.283 43 V HA -0.013 4.108 4.120 0.002 0.000 0.243 43 V C 0.591 176.692 176.094 0.012 0.000 1.039 43 V CA 1.908 64.210 62.300 0.005 0.000 1.016 43 V CB -0.300 31.526 31.823 0.006 0.000 0.650 43 V HN 0.687 nan 8.190 nan 0.000 0.449 44 D N -1.649 118.758 120.400 0.013 0.000 2.764 44 D HA 0.222 4.863 4.640 0.002 0.000 0.227 44 D C -2.351 173.959 176.300 0.017 0.000 1.347 44 D CA -1.483 52.531 54.000 0.022 0.000 0.953 44 D CB 2.161 42.986 40.800 0.042 0.000 1.476 44 D HN 0.023 nan 8.370 nan 0.000 0.585 45 P HA -0.001 nan 4.420 nan 0.000 0.229 45 P C 1.162 178.473 177.300 0.019 0.000 1.160 45 P CA 0.053 63.158 63.100 0.009 0.000 0.777 45 P CB 0.610 32.313 31.700 0.006 0.000 0.814 46 L N -1.337 119.902 121.223 0.027 0.000 2.627 46 L HA 0.278 4.620 4.340 0.002 0.000 0.232 46 L C 1.072 177.973 176.870 0.052 0.000 1.150 46 L CA 0.117 54.978 54.840 0.036 0.000 0.917 46 L CB -1.450 40.628 42.059 0.032 0.000 1.104 46 L HN 0.065 nan 8.230 nan 0.000 0.445 47 M N 0.118 119.750 119.600 0.053 0.000 2.180 47 M HA 0.392 4.873 4.480 0.002 0.000 0.350 47 M C -0.030 176.315 176.300 0.075 0.000 1.125 47 M CA -0.352 54.992 55.300 0.072 0.000 1.031 47 M CB 1.008 33.646 32.600 0.064 0.000 1.623 47 M HN -0.066 nan 8.290 nan 0.000 0.451 48 R N 2.781 123.358 120.500 0.127 0.000 2.500 48 R HA 0.643 4.984 4.340 0.002 0.000 0.275 48 R C -1.333 175.089 176.300 0.204 0.000 1.051 48 R CA -0.452 55.764 56.100 0.193 0.000 1.088 48 R CB 0.946 31.455 30.300 0.348 0.000 1.063 48 R HN 0.635 nan 8.270 nan 0.000 0.511 49 L N 2.321 123.654 121.223 0.184 0.000 2.362 49 L HA 0.459 4.800 4.340 0.002 0.000 0.275 49 L C -1.683 175.391 176.870 0.339 0.000 0.998 49 L CA -0.394 54.526 54.840 0.133 0.000 0.820 49 L CB 1.043 42.909 42.059 -0.322 0.000 1.270 49 L HN 0.475 nan 8.230 nan 0.000 0.415 50 Y N 2.030 122.491 120.300 0.268 0.000 2.446 50 Y HA 0.622 5.173 4.550 0.002 0.000 0.345 50 Y C 0.257 176.437 175.900 0.466 0.000 0.984 50 Y CA -0.670 57.631 58.100 0.335 0.000 1.058 50 Y CB 2.299 40.876 38.460 0.195 0.000 1.220 50 Y HN 0.593 nan 8.280 nan 0.000 0.455 51 T N 4.561 119.411 114.554 0.493 0.000 2.909 51 T HA 0.656 5.007 4.350 0.002 0.000 0.286 51 T C -0.777 174.136 174.700 0.355 0.000 1.002 51 T CA -0.457 61.846 62.100 0.338 0.000 1.074 51 T CB 0.643 69.626 68.868 0.192 0.000 0.984 51 T HN 0.484 nan 8.240 nan 0.000 0.495 52 F N -1.413 118.534 119.950 -0.004 0.000 2.923 52 F HA 0.816 5.344 4.527 0.002 0.000 0.323 52 F C 0.326 176.088 175.800 -0.062 0.000 1.189 52 F CA -0.401 57.594 58.000 -0.009 0.000 0.930 52 F CB 0.588 39.597 39.000 0.014 0.000 1.414 52 F HN 1.060 nan 8.300 nan 0.000 0.496 53 G N 0.877 109.665 108.800 -0.020 0.000 2.642 53 G HA2 -0.073 3.888 3.960 0.002 0.000 0.231 53 G HA3 -0.073 3.888 3.960 0.002 0.000 0.231 53 G C 0.703 175.517 174.900 -0.143 0.000 1.338 53 G CA 0.897 45.902 45.100 -0.158 0.000 0.883 53 G HN 2.118 nan 8.290 nan 0.000 0.570 54 S N -1.524 114.066 115.700 -0.183 0.000 2.383 54 S HA -0.152 4.319 4.470 0.002 0.000 0.229 54 S C 2.288 176.785 174.600 -0.172 0.000 1.030 54 S CA 2.818 60.843 58.200 -0.291 0.000 1.002 54 S CB -0.901 62.173 63.200 -0.210 0.000 0.829 54 S HN 1.413 nan 8.310 nan 0.000 0.467 55 T N 1.975 116.502 114.554 -0.045 0.000 2.653 55 T HA -0.099 4.252 4.350 0.002 0.000 0.268 55 T C 1.799 176.503 174.700 0.005 0.000 1.035 55 T CA 1.830 63.950 62.100 0.034 0.000 1.154 55 T CB -0.620 68.246 68.868 -0.003 0.000 0.862 55 T HN 0.336 nan 8.240 nan 0.000 0.441 56 V N 0.482 120.382 119.914 -0.023 0.000 2.535 56 V HA -0.061 4.060 4.120 0.002 0.000 0.246 56 V C 2.561 178.662 176.094 0.012 0.000 1.045 56 V CA 0.877 63.187 62.300 0.017 0.000 1.058 56 V CB -0.363 31.497 31.823 0.062 0.000 0.689 56 V HN 0.293 nan 8.190 nan 0.000 0.461 57 V N -0.677 119.201 119.914 -0.059 0.000 2.237 57 V HA -0.265 3.856 4.120 0.002 0.000 0.245 57 V C 2.248 178.293 176.094 -0.082 0.000 1.046 57 V CA 2.199 64.451 62.300 -0.081 0.000 1.007 57 V CB -0.706 30.951 31.823 -0.276 0.000 0.638 57 V HN 0.532 nan 8.190 nan 0.000 0.445 58 Y N 0.566 120.780 120.300 -0.144 0.000 2.457 58 Y HA 0.290 4.841 4.550 0.002 0.000 0.292 58 Y C 2.142 177.929 175.900 -0.188 0.000 1.125 58 Y CA 0.223 58.172 58.100 -0.253 0.000 1.254 58 Y CB -0.903 37.388 38.460 -0.282 0.000 1.012 58 Y HN 0.394 nan 8.280 nan 0.000 0.555 59 G N 0.404 109.217 108.800 0.022 0.000 2.153 59 G HA2 -0.203 3.758 3.960 0.002 0.000 0.252 59 G HA3 -0.203 3.758 3.960 0.002 0.000 0.252 59 G C 0.063 174.897 174.900 -0.110 0.000 0.994 59 G CA 0.525 45.592 45.100 -0.054 0.000 0.698 59 G HN 0.652 nan 8.290 nan 0.000 0.521 60 V N -3.240 116.688 119.914 0.023 0.000 3.049 60 V HA 0.865 4.987 4.120 0.002 0.000 0.309 60 V C -0.616 175.601 176.094 0.205 0.000 1.148 60 V CA -1.067 61.292 62.300 0.099 0.000 0.990 60 V CB 2.212 34.050 31.823 0.025 0.000 1.039 60 V HN 0.767 nan 8.190 nan 0.000 0.430 61 H N 1.657 120.790 119.070 0.104 0.000 2.551 61 H HA 0.643 5.200 4.556 0.002 0.000 0.321 61 H C -0.196 175.182 175.328 0.083 0.000 1.028 61 H CA -0.102 55.995 56.048 0.083 0.000 1.215 61 H CB 1.305 31.101 29.762 0.056 0.000 1.414 61 H HN 0.891 nan 8.280 nan 0.000 0.480 62 E N 3.051 123.083 120.200 -0.281 0.000 2.318 62 E HA 0.179 4.530 4.350 0.002 0.000 0.265 62 E C -0.309 176.134 176.600 -0.262 0.000 1.069 62 E CA -1.123 55.256 56.400 -0.034 0.000 0.893 62 E CB 1.104 30.920 29.700 0.193 0.000 1.076 62 E HN 0.305 nan 8.360 nan 0.000 0.414 63 K N 0.966 121.338 120.400 -0.047 0.000 2.339 63 K HA 0.152 4.473 4.320 0.002 0.000 0.286 63 K C 0.492 177.096 176.600 0.008 0.000 1.050 63 K CA 0.696 56.963 56.287 -0.033 0.000 0.956 63 K CB 0.692 33.200 32.500 0.013 0.000 0.990 63 K HN 0.802 nan 8.250 nan 0.000 0.475 64 G N 2.291 111.080 108.800 -0.019 0.000 2.176 64 G HA2 -0.198 3.763 3.960 0.002 0.000 0.232 64 G HA3 -0.198 3.763 3.960 0.002 0.000 0.232 64 G C -0.234 174.655 174.900 -0.018 0.000 0.986 64 G CA 0.136 45.233 45.100 -0.006 0.000 0.643 64 G HN 0.567 nan 8.290 nan 0.000 0.522 65 S N 1.401 117.067 115.700 -0.056 0.000 2.503 65 S HA 0.584 5.055 4.470 0.002 0.000 0.301 65 S C 0.054 174.664 174.600 0.016 0.000 1.087 65 S CA -0.217 57.956 58.200 -0.044 0.000 1.042 65 S CB 1.991 65.148 63.200 -0.071 0.000 1.043 65 S HN 0.569 nan 8.310 nan 0.000 0.489 66 D N 1.022 121.447 120.400 0.042 0.000 2.425 66 D HA 0.407 5.048 4.640 0.002 0.000 0.274 66 D C -0.326 176.028 176.300 0.090 0.000 1.242 66 D CA -0.445 53.598 54.000 0.073 0.000 1.060 66 D CB 0.095 40.894 40.800 -0.003 0.000 1.112 66 D HN 0.228 nan 8.370 nan 0.000 0.561 67 V N -0.327 119.568 119.914 -0.032 0.000 2.656 67 V HA 0.295 4.417 4.120 0.002 0.000 0.307 67 V C -0.606 175.160 176.094 -0.547 0.000 1.051 67 V CA -0.931 61.167 62.300 -0.335 0.000 0.893 67 V CB 1.778 33.293 31.823 -0.513 0.000 0.999 67 V HN 0.461 nan 8.190 nan 0.000 0.426 68 D N 3.758 123.700 120.400 -0.765 0.000 2.256 68 D HA 0.560 5.201 4.640 0.002 0.000 0.240 68 D C -1.068 174.673 176.300 -0.931 0.000 1.062 68 D CA 0.114 53.569 54.000 -0.908 0.000 0.832 68 D CB 2.027 41.982 40.800 -1.409 0.000 1.135 68 D HN 0.305 nan 8.370 nan 0.000 0.484 69 F N 0.687 120.596 119.950 -0.069 0.000 2.561 69 F HA 0.483 5.011 4.527 0.002 0.000 0.321 69 F C 0.059 176.141 175.800 0.470 0.000 1.065 69 F CA -1.159 56.962 58.000 0.202 0.000 0.934 69 F CB 2.285 41.311 39.000 0.043 0.000 1.215 69 F HN -0.021 nan 8.300 nan 0.000 0.471 70 V N 2.984 123.266 119.914 0.615 0.000 2.760 70 V HA 0.589 4.710 4.120 0.002 0.000 0.309 70 V C -1.597 174.620 176.094 0.206 0.000 1.077 70 V CA -0.754 61.734 62.300 0.312 0.000 0.910 70 V CB 2.316 34.181 31.823 0.069 0.000 1.008 70 V HN 0.540 nan 8.190 nan 0.000 0.424 71 V N 7.942 127.900 119.914 0.074 0.000 2.383 71 V HA 0.560 4.681 4.120 0.002 0.000 0.275 71 V C -0.240 175.875 176.094 0.035 0.000 1.036 71 V CA -0.082 62.237 62.300 0.032 0.000 0.889 71 V CB 1.228 33.011 31.823 -0.066 0.000 0.985 71 V HN 0.747 nan 8.190 nan 0.000 0.459 72 L N 5.798 127.087 121.223 0.111 0.000 2.354 72 L HA 0.614 4.955 4.340 0.002 0.000 0.264 72 L C 0.019 176.976 176.870 0.145 0.000 1.008 72 L CA -0.729 54.182 54.840 0.117 0.000 0.819 72 L CB 2.312 44.336 42.059 -0.059 0.000 1.339 72 L HN 0.480 nan 8.230 nan 0.000 0.420 73 N N 0.797 119.581 118.700 0.140 0.000 2.434 73 N HA 0.148 4.889 4.740 0.002 0.000 0.266 73 N C 0.575 176.111 175.510 0.043 0.000 1.223 73 N CA -0.383 52.719 53.050 0.086 0.000 0.972 73 N CB 1.597 40.107 38.487 0.039 0.000 1.207 73 N HN 0.548 nan 8.380 nan 0.000 0.525 74 K N 0.084 120.509 120.400 0.042 0.000 2.089 74 K HA -0.178 4.143 4.320 0.002 0.000 0.210 74 K C 1.446 178.050 176.600 0.006 0.000 1.048 74 K CA 2.051 58.358 56.287 0.033 0.000 0.926 74 K CB -0.115 32.403 32.500 0.030 0.000 0.714 74 K HN 0.668 nan 8.250 nan 0.000 0.448 75 T N -0.963 113.585 114.554 -0.011 0.000 3.043 75 T HA -0.018 4.333 4.350 0.002 0.000 0.263 75 T C 1.185 175.860 174.700 -0.042 0.000 1.094 75 T CA 0.797 62.882 62.100 -0.026 0.000 1.127 75 T CB -0.051 68.797 68.868 -0.034 0.000 0.905 75 T HN 0.169 nan 8.240 nan 0.000 0.490 76 D N 1.364 121.736 120.400 -0.048 0.000 2.149 76 D HA -0.006 4.636 4.640 0.002 0.000 0.201 76 D C 2.246 178.488 176.300 -0.096 0.000 0.972 76 D CA 0.687 54.647 54.000 -0.067 0.000 0.835 76 D CB -0.080 40.693 40.800 -0.046 0.000 0.966 76 D HN 0.281 nan 8.370 nan 0.000 0.476 77 V N 1.458 121.315 119.914 -0.095 0.000 2.379 77 V HA -0.169 3.952 4.120 0.002 0.000 0.245 77 V C 2.226 178.282 176.094 -0.063 0.000 1.044 77 V CA 1.445 63.672 62.300 -0.122 0.000 1.036 77 V CB -0.406 31.369 31.823 -0.079 0.000 0.664 77 V HN 0.137 nan 8.190 nan 0.000 0.453 78 E N 0.016 120.196 120.200 -0.032 0.000 2.204 78 E HA -0.199 4.153 4.350 0.002 0.000 0.194 78 E C 0.979 177.561 176.600 -0.030 0.000 0.989 78 E CA 1.039 57.427 56.400 -0.020 0.000 0.824 78 E CB -0.105 29.589 29.700 -0.009 0.000 0.756 78 E HN 0.508 nan 8.360 nan 0.000 0.477 79 D N 0.261 120.636 120.400 -0.042 0.000 2.801 79 D HA 0.034 4.676 4.640 0.002 0.000 0.232 79 D C 1.055 177.319 176.300 -0.060 0.000 1.128 79 D CA -0.081 53.892 54.000 -0.044 0.000 1.003 79 D CB -0.078 40.695 40.800 -0.044 0.000 1.110 79 D HN 0.092 nan 8.370 nan 0.000 0.477 80 G N 0.962 109.729 108.800 -0.056 0.000 2.708 80 G HA2 -0.171 3.790 3.960 0.002 0.000 0.210 80 G HA3 -0.171 3.790 3.960 0.002 0.000 0.210 80 G C 1.128 175.978 174.900 -0.083 0.000 1.141 80 G CA 0.212 45.268 45.100 -0.074 0.000 0.788 80 G HN 0.365 nan 8.290 nan 0.000 0.531 81 K N -0.265 120.096 120.400 -0.065 0.000 2.520 81 K HA 0.162 4.483 4.320 0.002 0.000 0.206 81 K C 1.151 177.724 176.600 -0.045 0.000 1.122 81 K CA -0.229 56.024 56.287 -0.056 0.000 1.045 81 K CB 1.384 33.872 32.500 -0.019 0.000 0.932 81 K HN 0.167 nan 8.250 nan 0.000 0.571 82 G N 0.930 109.699 108.800 -0.051 0.000 2.554 82 G HA2 0.289 4.250 3.960 0.002 0.000 0.238 82 G HA3 0.289 4.250 3.960 0.002 0.000 0.238 82 G C 0.393 175.268 174.900 -0.043 0.000 1.259 82 G CA -0.159 44.919 45.100 -0.038 0.000 0.843 82 G HN 0.143 nan 8.290 nan 0.000 0.582 83 G N -0.136 108.658 108.800 -0.011 0.000 2.616 83 G HA2 0.430 4.391 3.960 0.002 0.000 0.268 83 G HA3 0.430 4.391 3.960 0.002 0.000 0.268 83 G C -0.631 174.263 174.900 -0.010 0.000 1.213 83 G CA -0.503 44.599 45.100 0.004 0.000 0.926 83 G HN 0.495 nan 8.290 nan 0.000 0.523 84 D N 0.304 120.706 120.400 0.003 0.000 2.303 84 D HA 0.462 5.103 4.640 0.002 0.000 0.236 84 D C 0.503 176.817 176.300 0.023 0.000 1.068 84 D CA 0.012 54.014 54.000 0.003 0.000 0.830 84 D CB 1.614 42.410 40.800 -0.006 0.000 1.109 84 D HN 0.525 nan 8.370 nan 0.000 0.496 85 A N 1.793 124.625 122.820 0.020 0.000 2.540 85 A HA 0.384 4.705 4.320 0.002 0.000 0.239 85 A C 0.804 178.409 177.584 0.035 0.000 1.061 85 A CA 0.052 52.104 52.037 0.026 0.000 0.758 85 A CB 0.325 19.336 19.000 0.018 0.000 0.991 85 A HN 0.591 nan 8.150 nan 0.000 0.502 86 A N 2.868 125.712 122.820 0.040 0.000 2.708 86 A HA 0.481 4.802 4.320 0.002 0.000 0.293 86 A C 0.956 178.563 177.584 0.039 0.000 1.303 86 A CA 0.422 52.485 52.037 0.044 0.000 0.949 86 A CB -0.863 18.168 19.000 0.052 0.000 1.121 86 A HN 1.159 nan 8.150 nan 0.000 0.542 87 T N -4.004 110.571 114.554 0.034 0.000 2.847 87 T HA 0.318 4.669 4.350 0.002 0.000 0.279 87 T C 0.888 175.607 174.700 0.031 0.000 0.984 87 T CA -0.178 61.940 62.100 0.030 0.000 0.988 87 T CB 1.113 69.995 68.868 0.024 0.000 1.040 87 T HN 0.098 nan 8.240 nan 0.000 0.528 88 Q N 0.266 120.083 119.800 0.028 0.000 2.172 88 Q HA -0.034 4.307 4.340 0.002 0.000 0.200 88 Q C 2.104 178.122 176.000 0.030 0.000 0.964 88 Q CA 1.876 57.696 55.803 0.028 0.000 0.855 88 Q CB -1.033 27.720 28.738 0.024 0.000 0.918 88 Q HN 0.730 nan 8.270 nan 0.000 0.444 89 V N -2.054 117.875 119.914 0.026 0.000 2.379 89 V HA -0.023 4.099 4.120 0.002 0.000 0.245 89 V C 2.134 178.249 176.094 0.035 0.000 1.044 89 V CA 1.561 63.876 62.300 0.025 0.000 1.036 89 V CB -1.554 30.278 31.823 0.015 0.000 0.664 89 V HN 0.255 nan 8.190 nan 0.000 0.453 90 A N 0.979 123.821 122.820 0.036 0.000 1.873 90 A HA -0.262 4.059 4.320 0.002 0.000 0.218 90 A C 2.325 179.955 177.584 0.076 0.000 1.193 90 A CA 2.607 54.676 52.037 0.053 0.000 0.629 90 A CB -0.753 18.274 19.000 0.045 0.000 0.826 90 A HN 0.620 nan 8.150 nan 0.000 0.447 91 K N -0.896 119.540 120.400 0.060 0.000 2.103 91 K HA -0.096 4.225 4.320 0.002 0.000 0.207 91 K C 2.109 178.745 176.600 0.060 0.000 1.048 91 K CA 1.052 57.374 56.287 0.058 0.000 0.930 91 K CB -0.468 32.059 32.500 0.044 0.000 0.716 91 K HN 0.498 nan 8.250 nan 0.000 0.444 92 G N 1.347 110.180 108.800 0.055 0.000 2.421 92 G HA2 -0.238 3.724 3.960 0.002 0.000 0.216 92 G HA3 -0.238 3.724 3.960 0.002 0.000 0.216 92 G C 1.345 176.290 174.900 0.076 0.000 1.171 92 G CA 0.465 45.597 45.100 0.054 0.000 0.775 92 G HN 0.040 nan 8.290 nan 0.000 0.543 93 L N 0.755 122.037 121.223 0.098 0.000 1.994 93 L HA -0.081 4.260 4.340 0.002 0.000 0.208 93 L C 3.067 180.092 176.870 0.257 0.000 1.071 93 L CA 1.706 56.642 54.840 0.159 0.000 0.745 93 L CB -1.233 40.901 42.059 0.125 0.000 0.892 93 L HN 0.373 nan 8.230 nan 0.000 0.431 94 Q N -1.420 118.516 119.800 0.227 0.000 2.124 94 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 94 Q C 2.164 178.178 176.000 0.023 0.000 0.977 94 Q CA 1.528 57.398 55.803 0.111 0.000 0.850 94 Q CB -0.260 28.529 28.738 0.084 0.000 0.901 94 Q HN 0.567 nan 8.270 nan 0.000 0.429 95 A N 0.887 123.736 122.820 0.049 0.000 1.970 95 A HA -0.178 4.143 4.320 0.002 0.000 0.216 95 A C 1.645 179.250 177.584 0.034 0.000 1.170 95 A CA 1.451 53.507 52.037 0.032 0.000 0.645 95 A CB -0.286 18.736 19.000 0.035 0.000 0.816 95 A HN 0.272 nan 8.150 nan 0.000 0.447 96 D N -0.238 120.196 120.400 0.056 0.000 2.097 96 D HA -0.134 4.508 4.640 0.002 0.000 0.195 96 D C 1.573 177.903 176.300 0.051 0.000 0.989 96 D CA 1.219 55.254 54.000 0.057 0.000 0.827 96 D CB -0.169 40.675 40.800 0.074 0.000 0.966 96 D HN 0.262 nan 8.370 nan 0.000 0.456 97 I N 0.061 120.665 120.570 0.058 0.000 2.676 97 I HA -0.027 4.145 4.170 0.002 0.000 0.259 97 I C 1.740 177.838 176.117 -0.031 0.000 1.194 97 I CA 0.800 62.111 61.300 0.019 0.000 1.473 97 I CB -0.051 37.955 38.000 0.010 0.000 1.096 97 I HN 0.098 nan 8.210 nan 0.000 0.443 98 L N -0.473 120.727 121.223 -0.038 0.000 2.341 98 L HA 0.092 4.433 4.340 0.002 0.000 0.214 98 L C 2.503 179.378 176.870 0.008 0.000 1.115 98 L CA 0.734 55.562 54.840 -0.020 0.000 0.820 98 L CB -0.762 41.286 42.059 -0.019 0.000 0.944 98 L HN 0.194 nan 8.230 nan 0.000 0.452 99 A N 0.798 123.626 122.820 0.013 0.000 1.898 99 A HA -0.169 4.152 4.320 0.002 0.000 0.216 99 A C 2.327 179.923 177.584 0.020 0.000 1.181 99 A CA 1.368 53.417 52.037 0.019 0.000 0.620 99 A CB -0.190 18.823 19.000 0.021 0.000 0.819 99 A HN 0.292 nan 8.150 nan 0.000 0.442 100 K N -0.773 119.638 120.400 0.019 0.000 2.026 100 K HA -0.084 4.237 4.320 0.002 0.000 0.208 100 K C 1.893 178.503 176.600 0.017 0.000 1.048 100 K CA 1.347 57.645 56.287 0.018 0.000 0.929 100 K CB -0.399 32.113 32.500 0.020 0.000 0.713 100 K HN 0.349 nan 8.250 nan 0.000 0.439 101 L N 1.261 122.493 121.223 0.015 0.000 2.083 101 L HA -0.123 4.218 4.340 0.002 0.000 0.209 101 L C 2.205 179.099 176.870 0.040 0.000 1.083 101 L CA 1.627 56.479 54.840 0.020 0.000 0.752 101 L CB -0.620 41.446 42.059 0.011 0.000 0.899 101 L HN 0.154 nan 8.230 nan 0.000 0.433 102 A N -0.337 122.508 122.820 0.042 0.000 1.858 102 A HA -0.272 4.050 4.320 0.002 0.000 0.216 102 A C 2.476 180.088 177.584 0.046 0.000 1.190 102 A CA 1.813 53.881 52.037 0.051 0.000 0.617 102 A CB -0.710 18.313 19.000 0.039 0.000 0.827 102 A HN 0.475 nan 8.150 nan 0.000 0.443 103 R N -0.500 120.019 120.500 0.032 0.000 2.133 103 R HA -0.186 4.155 4.340 0.002 0.000 0.245 103 R C 1.909 178.222 176.300 0.021 0.000 1.137 103 R CA 2.366 58.480 56.100 0.024 0.000 0.947 103 R CB -0.668 29.642 30.300 0.017 0.000 0.865 103 R HN 0.300 nan 8.270 nan 0.000 0.437 104 V N 0.681 120.608 119.914 0.021 0.000 2.358 104 V HA -0.239 3.882 4.120 0.002 0.000 0.246 104 V C 2.303 178.415 176.094 0.029 0.000 1.047 104 V CA 2.044 64.353 62.300 0.015 0.000 1.035 104 V CB -0.400 31.428 31.823 0.008 0.000 0.658 104 V HN 0.338 nan 8.190 nan 0.000 0.452 105 I N -0.465 120.140 120.570 0.058 0.000 2.099 105 I HA -0.284 3.888 4.170 0.002 0.000 0.239 105 I C 2.782 178.945 176.117 0.076 0.000 1.066 105 I CA 1.776 63.130 61.300 0.090 0.000 1.324 105 I CB -0.526 37.568 38.000 0.157 0.000 1.037 105 I HN 0.179 nan 8.210 nan 0.000 0.401 106 R N 0.525 121.069 120.500 0.074 0.000 2.112 106 R HA -0.262 4.080 4.340 0.002 0.000 0.242 106 R C 2.271 178.575 176.300 0.007 0.000 1.137 106 R CA 1.908 58.040 56.100 0.054 0.000 0.944 106 R CB -0.449 29.880 30.300 0.048 0.000 0.857 106 R HN 0.503 nan 8.270 nan 0.000 0.435 107 Q N -0.255 119.542 119.800 -0.005 0.000 2.439 107 Q HA -0.101 4.240 4.340 0.002 0.000 0.211 107 Q C 1.377 177.328 176.000 -0.081 0.000 0.978 107 Q CA 0.971 56.753 55.803 -0.035 0.000 0.897 107 Q CB 0.233 28.957 28.738 -0.025 0.000 0.956 107 Q HN 0.270 nan 8.270 nan 0.000 0.483 108 K N -0.824 119.517 120.400 -0.098 0.000 2.391 108 K HA 0.107 4.428 4.320 0.002 0.000 0.197 108 K C -0.084 176.170 176.600 -0.576 0.000 1.087 108 K CA 0.253 56.386 56.287 -0.255 0.000 1.012 108 K CB 0.943 33.331 32.500 -0.186 0.000 0.925 108 K HN 0.183 nan 8.250 nan 0.000 0.547 109 H N 0.786 119.631 119.070 -0.375 0.000 2.651 109 H HA 0.108 4.665 4.556 0.002 0.000 0.252 109 H C 0.528 175.683 175.328 -0.288 0.000 1.365 109 H CA -0.258 55.441 56.048 -0.581 0.000 1.539 109 H CB 0.848 29.741 29.762 -1.447 0.000 1.621 109 H HN -0.080 nan 8.280 nan 0.000 0.526 110 L N 1.226 122.400 121.223 -0.082 0.000 2.043 110 L HA -0.245 4.096 4.340 0.002 0.000 0.212 110 L C 2.511 179.437 176.870 0.093 0.000 1.075 110 L CA 2.078 56.923 54.840 0.009 0.000 0.752 110 L CB -0.558 41.495 42.059 -0.010 0.000 0.891 110 L HN 0.461 nan 8.230 nan 0.000 0.432 111 S N -2.843 112.942 115.700 0.142 0.000 2.474 111 S HA -0.126 4.346 4.470 0.002 0.000 0.235 111 S C 0.353 175.178 174.600 0.375 0.000 0.997 111 S CA 0.050 58.397 58.200 0.245 0.000 0.949 111 S CB -0.568 62.799 63.200 0.279 0.000 0.766 111 S HN 0.256 nan 8.310 nan 0.000 0.517 112 W N 2.842 124.176 121.300 0.056 0.000 2.261 112 W HA 0.570 5.232 4.660 0.002 0.000 0.323 112 W C 0.347 176.861 176.519 -0.008 0.000 1.243 112 W CA -1.876 55.481 57.345 0.019 0.000 1.210 112 W CB -0.223 29.250 29.460 0.021 0.000 1.149 112 W HN 0.073 nan 8.180 nan 0.000 0.562 113 N N 1.428 120.200 118.700 0.120 0.000 2.426 113 N HA 0.378 5.119 4.740 0.002 0.000 0.257 113 N C -1.505 174.016 175.510 0.019 0.000 1.002 113 N CA -0.161 52.919 53.050 0.051 0.000 0.942 113 N CB 0.785 39.270 38.487 -0.004 0.000 1.112 113 N HN 0.092 nan 8.380 nan 0.000 0.499 114 V N 3.481 123.422 119.914 0.046 0.000 2.293 114 V HA 0.269 4.390 4.120 0.002 0.000 0.275 114 V C 0.059 176.155 176.094 0.004 0.000 1.021 114 V CA -0.775 61.538 62.300 0.022 0.000 0.815 114 V CB 0.656 32.522 31.823 0.072 0.000 1.025 114 V HN 0.639 nan 8.190 nan 0.000 0.448 115 E N 4.130 124.315 120.200 -0.024 0.000 2.134 115 E HA 0.330 4.681 4.350 0.002 0.000 0.278 115 E C -0.554 176.040 176.600 -0.009 0.000 0.959 115 E CA -0.569 55.823 56.400 -0.015 0.000 0.783 115 E CB 1.129 30.815 29.700 -0.024 0.000 1.095 115 E HN 0.710 nan 8.360 nan 0.000 0.399 116 E N 3.419 123.620 120.200 0.003 0.000 2.052 116 E HA 0.159 4.511 4.350 0.002 0.000 0.283 116 E C -0.587 176.018 176.600 0.008 0.000 1.071 116 E CA -0.413 55.993 56.400 0.009 0.000 0.851 116 E CB 1.384 31.092 29.700 0.014 0.000 1.066 116 E HN 0.239 nan 8.360 nan 0.000 0.396 117 V N 4.288 124.208 119.914 0.009 0.000 2.461 117 V HA 0.144 4.265 4.120 0.002 0.000 0.275 117 V C 0.971 177.075 176.094 0.016 0.000 1.047 117 V CA -0.027 62.279 62.300 0.010 0.000 0.955 117 V CB 0.922 32.749 31.823 0.008 0.000 0.988 117 V HN 0.708 nan 8.190 nan 0.000 0.471 118 R N 2.633 123.142 120.500 0.015 0.000 2.541 118 R HA 0.248 4.590 4.340 0.002 0.000 0.332 118 R C 1.710 178.020 176.300 0.017 0.000 0.951 118 R CA -0.541 55.569 56.100 0.017 0.000 1.136 118 R CB 0.348 30.658 30.300 0.016 0.000 1.449 118 R HN 0.423 nan 8.270 nan 0.000 0.531 119 R N 0.890 121.399 120.500 0.015 0.000 2.139 119 R HA -0.063 4.278 4.340 0.002 0.000 0.243 119 R C 1.043 177.355 176.300 0.019 0.000 1.145 119 R CA 1.566 57.675 56.100 0.015 0.000 0.976 119 R CB -0.702 29.605 30.300 0.013 0.000 0.866 119 R HN 0.271 nan 8.270 nan 0.000 0.449 120 T N -2.575 111.994 114.554 0.024 0.000 2.874 120 T HA 0.288 4.639 4.350 0.002 0.000 0.281 120 T C 1.218 175.937 174.700 0.032 0.000 0.994 120 T CA -0.785 61.333 62.100 0.030 0.000 1.015 120 T CB 2.118 71.008 68.868 0.035 0.000 1.028 120 T HN 0.017 nan 8.240 nan 0.000 0.523 121 R N 0.076 120.598 120.500 0.036 0.000 2.073 121 R HA 0.023 4.364 4.340 0.002 0.000 0.234 121 R C 0.225 176.550 176.300 0.042 0.000 1.134 121 R CA 0.952 57.075 56.100 0.039 0.000 0.952 121 R CB -0.338 29.989 30.300 0.045 0.000 0.850 121 R HN 0.573 nan 8.270 nan 0.000 0.433 122 V N 4.033 123.974 119.914 0.046 0.000 2.318 122 V HA 0.243 4.364 4.120 0.002 0.000 0.271 122 V C -2.209 173.912 176.094 0.045 0.000 1.030 122 V CA -1.934 60.394 62.300 0.047 0.000 0.844 122 V CB 1.214 33.069 31.823 0.053 0.000 1.015 122 V HN 0.234 nan 8.190 nan 0.000 0.460 123 P HA 0.103 nan 4.420 nan 0.000 0.263 123 P C -0.593 176.731 177.300 0.040 0.000 1.195 123 P CA 0.513 63.634 63.100 0.035 0.000 0.762 123 P CB 1.334 33.051 31.700 0.030 0.000 0.799 124 V N 4.632 124.570 119.914 0.041 0.000 2.925 124 V HA 0.371 4.492 4.120 0.002 0.000 0.311 124 V C -0.916 175.201 176.094 0.037 0.000 1.104 124 V CA -0.919 61.413 62.300 0.052 0.000 0.954 124 V CB 2.832 34.691 31.823 0.061 0.000 1.022 124 V HN 0.183 nan 8.190 nan 0.000 0.427 125 V N 6.557 126.499 119.914 0.046 0.000 2.398 125 V HA 0.580 4.701 4.120 0.002 0.000 0.286 125 V C 0.055 176.143 176.094 -0.010 0.000 1.026 125 V CA -0.598 61.717 62.300 0.025 0.000 0.868 125 V CB 1.577 33.427 31.823 0.045 0.000 0.982 125 V HN 0.881 nan 8.190 nan 0.000 0.443 126 R N 3.780 124.247 120.500 -0.055 0.000 2.294 126 R HA 0.714 5.055 4.340 0.002 0.000 0.319 126 R C -1.509 174.657 176.300 -0.223 0.000 0.984 126 R CA -0.331 55.693 56.100 -0.126 0.000 0.861 126 R CB 1.554 31.802 30.300 -0.087 0.000 1.104 126 R HN 0.552 nan 8.270 nan 0.000 0.451 127 V N 5.472 125.116 119.914 -0.450 0.000 2.444 127 V HA 0.418 4.539 4.120 0.002 0.000 0.294 127 V C -0.698 175.041 176.094 -0.591 0.000 1.022 127 V CA -0.960 60.979 62.300 -0.601 0.000 0.850 127 V CB 1.678 32.852 31.823 -1.082 0.000 0.992 127 V HN 0.667 nan 8.190 nan 0.000 0.426 128 K N 3.221 123.385 120.400 -0.392 0.000 2.323 128 K HA 0.515 4.836 4.320 0.002 0.000 0.259 128 K C 0.922 177.260 176.600 -0.437 0.000 0.947 128 K CA -0.413 55.666 56.287 -0.346 0.000 0.819 128 K CB 2.033 34.418 32.500 -0.190 0.000 1.109 128 K HN 0.766 nan 8.250 nan 0.000 0.429 129 G N 0.473 108.898 108.800 -0.625 0.000 2.744 129 G HA2 0.199 4.160 3.960 0.002 0.000 0.211 129 G HA3 0.199 4.160 3.960 0.002 0.000 0.211 129 G C 0.925 175.678 174.900 -0.246 0.000 1.146 129 G CA 0.622 45.249 45.100 -0.788 0.000 0.787 129 G HN 0.798 nan 8.290 nan 0.000 0.534 130 G N -0.437 108.261 108.800 -0.170 0.000 2.399 130 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 130 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 130 G C 1.275 176.147 174.900 -0.046 0.000 1.096 130 G CA 0.244 45.305 45.100 -0.065 0.000 0.650 130 G HN 1.196 nan 8.290 nan 0.000 0.512 131 G N 0.751 109.525 108.800 -0.043 0.000 3.356 131 G HA2 0.518 4.479 3.960 0.002 0.000 0.239 131 G HA3 0.518 4.479 3.960 0.002 0.000 0.239 131 G C 1.332 176.226 174.900 -0.011 0.000 1.252 131 G CA 1.619 46.716 45.100 -0.004 0.000 1.611 131 G HN 2.138 nan 8.290 nan 0.000 0.580 132 A N -1.380 121.424 122.820 -0.027 0.000 2.714 132 A HA -0.204 4.117 4.320 0.002 0.000 0.305 132 A C 0.881 178.457 177.584 -0.013 0.000 1.520 132 A CA 1.013 53.037 52.037 -0.021 0.000 0.879 132 A CB -1.634 17.369 19.000 0.005 0.000 0.976 132 A HN 1.191 nan 8.150 nan 0.000 0.487 133 V N 1.311 121.184 119.914 -0.069 0.000 2.353 133 V HA 0.507 4.628 4.120 0.002 0.000 0.264 133 V C -0.662 175.343 176.094 -0.150 0.000 1.049 133 V CA -0.323 61.930 62.300 -0.077 0.000 0.896 133 V CB 0.876 32.622 31.823 -0.128 0.000 1.025 133 V HN 0.459 nan 8.190 nan 0.000 0.475 134 D N 6.896 127.286 120.400 -0.016 0.000 2.671 134 D HA 0.698 5.339 4.640 0.002 0.000 0.232 134 D C -0.786 175.588 176.300 0.125 0.000 1.114 134 D CA 0.170 54.123 54.000 -0.077 0.000 0.858 134 D CB 2.202 42.967 40.800 -0.059 0.000 1.544 134 D HN 0.500 nan 8.370 nan 0.000 0.471 135 F N -1.658 118.251 119.950 -0.068 0.000 2.746 135 F HA 0.408 4.936 4.527 0.002 0.000 0.311 135 F C -1.911 173.894 175.800 0.009 0.000 1.135 135 F CA -1.033 56.954 58.000 -0.021 0.000 0.954 135 F CB 1.231 40.326 39.000 0.158 0.000 1.276 135 F HN -0.130 nan 8.300 nan 0.000 0.440 136 D N 3.393 123.916 120.400 0.206 0.000 2.308 136 D HA 0.503 5.144 4.640 0.002 0.000 0.242 136 D C -0.380 176.111 176.300 0.319 0.000 1.059 136 D CA -0.098 53.992 54.000 0.149 0.000 0.830 136 D CB 2.392 43.213 40.800 0.034 0.000 1.161 136 D HN 0.527 nan 8.370 nan 0.000 0.494 137 I N 1.898 122.652 120.570 0.307 0.000 2.359 137 I HA 0.293 4.464 4.170 0.002 0.000 0.294 137 I C 0.818 177.051 176.117 0.192 0.000 0.987 137 I CA -0.523 60.957 61.300 0.300 0.000 1.225 137 I CB 1.278 39.434 38.000 0.260 0.000 1.366 137 I HN 0.241 nan 8.210 nan 0.000 0.466 138 T N 1.986 116.663 114.554 0.206 0.000 2.926 138 T HA 0.877 5.228 4.350 0.002 0.000 0.289 138 T C -0.433 174.270 174.700 0.005 0.000 1.054 138 T CA -0.888 61.276 62.100 0.107 0.000 1.015 138 T CB 2.495 71.448 68.868 0.141 0.000 1.167 138 T HN 0.749 nan 8.240 nan 0.000 0.526 139 A N 0.436 123.191 122.820 -0.109 0.000 2.401 139 A HA 0.689 5.010 4.320 0.002 0.000 0.310 139 A C -0.647 176.806 177.584 -0.218 0.000 1.075 139 A CA -0.920 50.915 52.037 -0.337 0.000 0.746 139 A CB 0.099 18.696 19.000 -0.672 0.000 1.277 139 A HN 1.146 nan 8.150 nan 0.000 0.425 140 Y N -1.144 119.146 120.300 -0.017 0.000 4.798 140 Y HA -0.219 4.332 4.550 0.002 0.000 0.237 140 Y C 0.590 176.445 175.900 -0.075 0.000 1.017 140 Y CA 1.106 59.181 58.100 -0.043 0.000 2.010 140 Y CB -2.208 36.237 38.460 -0.024 0.000 1.582 140 Y HN 0.751 nan 8.280 nan 0.000 0.621 141 R N 0.104 120.606 120.500 0.002 0.000 2.532 141 R HA 0.602 4.943 4.340 0.002 0.000 0.295 141 R C 0.919 177.109 176.300 -0.183 0.000 0.968 141 R CA -0.826 55.226 56.100 -0.081 0.000 0.916 141 R CB 1.412 31.653 30.300 -0.098 0.000 1.124 141 R HN 0.166 nan 8.270 nan 0.000 0.463 142 R N 0.735 121.120 120.500 -0.192 0.000 2.225 142 R HA 0.078 4.419 4.340 0.002 0.000 0.194 142 R C 1.192 177.306 176.300 -0.310 0.000 0.957 142 R CA 0.109 56.055 56.100 -0.257 0.000 1.042 142 R CB 0.237 30.403 30.300 -0.223 0.000 1.004 142 R HN 0.513 nan 8.270 nan 0.000 0.509 143 N N 0.668 119.210 118.700 -0.264 0.000 2.205 143 N HA -0.121 4.620 4.740 0.002 0.000 0.186 143 N C 1.740 177.097 175.510 -0.255 0.000 1.015 143 N CA 1.542 54.444 53.050 -0.247 0.000 0.862 143 N CB -0.472 37.974 38.487 -0.067 0.000 0.986 143 N HN 0.283 nan 8.380 nan 0.000 0.429 144 G N 1.016 109.574 108.800 -0.404 0.000 2.446 144 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 144 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 144 G C 1.687 176.298 174.900 -0.482 0.000 1.168 144 G CA 1.438 46.142 45.100 -0.661 0.000 0.771 144 G HN 0.357 nan 8.290 nan 0.000 0.551 145 V N -1.006 118.645 119.914 -0.437 0.000 2.591 145 V HA 0.132 4.253 4.120 0.002 0.000 0.249 145 V C 2.497 178.549 176.094 -0.069 0.000 1.053 145 V CA 1.729 63.956 62.300 -0.122 0.000 1.068 145 V CB -0.449 31.349 31.823 -0.041 0.000 0.689 145 V HN 0.298 nan 8.190 nan 0.000 0.462 146 R N 1.922 122.305 120.500 -0.195 0.000 2.073 146 R HA -0.152 4.189 4.340 0.002 0.000 0.234 146 R C 2.278 178.586 176.300 0.013 0.000 1.134 146 R CA 2.100 58.050 56.100 -0.250 0.000 0.952 146 R CB -0.578 29.279 30.300 -0.740 0.000 0.850 146 R HN 0.880 nan 8.270 nan 0.000 0.433 147 N N -0.335 118.451 118.700 0.144 0.000 2.331 147 N HA -0.072 4.670 4.740 0.002 0.000 0.180 147 N C 1.295 176.981 175.510 0.294 0.000 1.019 147 N CA 1.402 54.693 53.050 0.401 0.000 0.881 147 N CB -0.174 38.600 38.487 0.478 0.000 0.972 147 N HN -0.088 nan 8.380 nan 0.000 0.435 148 S N -0.112 115.706 115.700 0.197 0.000 2.387 148 S HA 0.134 4.605 4.470 0.002 0.000 0.226 148 S C 2.038 176.747 174.600 0.182 0.000 1.026 148 S CA 0.720 59.040 58.200 0.200 0.000 0.972 148 S CB -0.429 62.894 63.200 0.204 0.000 0.814 148 S HN 0.638 nan 8.310 nan 0.000 0.477 149 A N 1.537 124.446 122.820 0.149 0.000 1.897 149 A HA 0.062 4.383 4.320 0.002 0.000 0.215 149 A C 2.076 179.731 177.584 0.118 0.000 1.181 149 A CA 0.987 53.093 52.037 0.116 0.000 0.620 149 A CB -0.679 18.369 19.000 0.079 0.000 0.821 149 A HN 0.397 nan 8.150 nan 0.000 0.443 150 L N -0.116 121.202 121.223 0.159 0.000 2.012 150 L HA -0.150 4.191 4.340 0.002 0.000 0.210 150 L C 2.193 179.194 176.870 0.218 0.000 1.073 150 L CA 1.898 56.828 54.840 0.150 0.000 0.748 150 L CB -0.520 41.702 42.059 0.272 0.000 0.891 150 L HN 0.386 nan 8.230 nan 0.000 0.431 151 L N -1.099 120.315 121.223 0.319 0.000 2.109 151 L HA -0.100 4.242 4.340 0.002 0.000 0.207 151 L C 2.741 179.865 176.870 0.423 0.000 1.086 151 L CA 1.139 56.224 54.840 0.408 0.000 0.760 151 L CB -0.604 41.710 42.059 0.425 0.000 0.910 151 L HN 0.260 nan 8.230 nan 0.000 0.437 152 R N 0.670 121.353 120.500 0.306 0.000 2.082 152 R HA -0.219 4.123 4.340 0.002 0.000 0.234 152 R C 2.401 178.820 176.300 0.197 0.000 1.136 152 R CA 1.676 57.931 56.100 0.260 0.000 0.935 152 R CB -0.424 29.968 30.300 0.153 0.000 0.842 152 R HN 0.316 nan 8.270 nan 0.000 0.430 153 A N 0.228 123.101 122.820 0.088 0.000 1.954 153 A HA -0.264 4.057 4.320 0.002 0.000 0.222 153 A C 2.096 179.654 177.584 -0.044 0.000 1.199 153 A CA 1.901 53.923 52.037 -0.025 0.000 0.657 153 A CB -1.103 17.811 19.000 -0.143 0.000 0.823 153 A HN 0.613 nan 8.150 nan 0.000 0.463 154 Y N -2.441 117.845 120.300 -0.024 0.000 2.220 154 Y HA -0.113 4.438 4.550 0.002 0.000 0.291 154 Y C 2.190 178.006 175.900 -0.139 0.000 1.129 154 Y CA 1.301 59.323 58.100 -0.130 0.000 1.161 154 Y CB -0.272 38.030 38.460 -0.264 0.000 0.997 154 Y HN 0.331 nan 8.280 nan 0.000 0.522 155 F N 0.434 120.518 119.950 0.224 0.000 2.186 155 F HA -0.158 4.370 4.527 0.002 0.000 0.299 155 F C 2.107 177.961 175.800 0.091 0.000 1.090 155 F CA 1.267 59.356 58.000 0.149 0.000 1.307 155 F CB -0.529 38.560 39.000 0.148 0.000 1.019 155 F HN 0.088 nan 8.300 nan 0.000 0.489 156 E N -0.149 120.183 120.200 0.221 0.000 2.160 156 E HA -0.287 4.064 4.350 0.002 0.000 0.195 156 E C 2.098 178.750 176.600 0.087 0.000 0.991 156 E CA 1.237 57.709 56.400 0.120 0.000 0.810 156 E CB -0.352 29.394 29.700 0.077 0.000 0.742 156 E HN 0.572 nan 8.360 nan 0.000 0.466 157 Q N 0.192 120.040 119.800 0.079 0.000 2.045 157 Q HA -0.141 4.200 4.340 0.002 0.000 0.206 157 Q C 0.947 176.990 176.000 0.073 0.000 0.991 157 Q CA 1.015 56.856 55.803 0.063 0.000 0.851 157 Q CB 0.042 28.823 28.738 0.071 0.000 0.911 157 Q HN 0.020 nan 8.270 nan 0.000 0.418 158 N N -1.030 117.727 118.700 0.095 0.000 2.750 158 N HA 0.162 4.903 4.740 0.002 0.000 0.253 158 N C -2.435 173.157 175.510 0.138 0.000 1.408 158 N CA -1.650 51.456 53.050 0.093 0.000 0.780 158 N CB 1.223 39.758 38.487 0.080 0.000 1.191 158 N HN -0.138 nan 8.380 nan 0.000 0.511 159 P HA 0.019 nan 4.420 nan 0.000 0.218 159 P C -1.546 175.813 177.300 0.098 0.000 1.148 159 P CA 0.860 64.031 63.100 0.119 0.000 0.822 159 P CB -0.378 31.361 31.700 0.064 0.000 0.784 160 P HA -0.013 nan 4.420 nan 0.000 0.234 160 P C 0.713 178.131 177.300 0.196 0.000 1.167 160 P CA 0.780 63.987 63.100 0.177 0.000 0.763 160 P CB -0.707 31.097 31.700 0.173 0.000 0.835 161 C N -1.059 118.366 119.300 0.208 0.000 2.456 161 C HA 0.026 4.488 4.460 0.002 0.000 0.279 161 C C 2.544 177.709 174.990 0.292 0.000 1.427 161 C CA 0.253 59.443 59.018 0.287 0.000 1.778 161 C CB -1.417 26.512 27.740 0.316 0.000 1.842 161 C HN 0.294 nan 8.230 nan 0.000 0.531 162 R N -0.193 120.337 120.500 0.050 0.000 2.103 162 R HA -0.232 4.109 4.340 0.002 0.000 0.242 162 R C 1.993 177.948 176.300 -0.574 0.000 1.142 162 R CA 2.110 57.913 56.100 -0.494 0.000 0.960 162 R CB -0.369 29.509 30.300 -0.704 0.000 0.858 162 R HN 0.666 nan 8.270 nan 0.000 0.439 163 W N 0.525 121.642 121.300 -0.305 0.000 2.338 163 W HA -0.195 4.466 4.660 0.001 0.000 0.304 163 W C 2.088 178.490 176.519 -0.196 0.000 1.212 163 W CA 0.066 57.205 57.345 -0.344 0.000 1.264 163 W CB -0.405 28.907 29.460 -0.246 0.000 1.142 163 W HN 0.130 nan 8.180 nan 0.000 0.512 164 L N 0.003 121.314 121.223 0.148 0.000 2.083 164 L HA -0.157 4.185 4.340 0.002 0.000 0.209 164 L C 2.414 179.289 176.870 0.008 0.000 1.083 164 L CA 2.245 57.138 54.840 0.088 0.000 0.752 164 L CB -1.374 40.777 42.059 0.152 0.000 0.899 164 L HN -0.104 nan 8.230 nan 0.000 0.433 165 S N -0.915 114.808 115.700 0.039 0.000 2.338 165 S HA -0.180 4.292 4.470 0.002 0.000 0.218 165 S C 2.003 176.599 174.600 -0.007 0.000 1.032 165 S CA 1.695 59.940 58.200 0.075 0.000 0.999 165 S CB -0.211 63.069 63.200 0.134 0.000 0.905 165 S HN 0.518 nan 8.310 nan 0.000 0.439 166 M N 0.964 120.433 119.600 -0.218 0.000 2.149 166 M HA -0.094 4.387 4.480 0.002 0.000 0.261 166 M C 2.333 178.694 176.300 0.102 0.000 1.064 166 M CA 1.419 56.584 55.300 -0.225 0.000 1.102 166 M CB -0.406 31.778 32.600 -0.693 0.000 1.369 166 M HN 0.241 nan 8.290 nan 0.000 0.408 167 S N 0.309 116.115 115.700 0.177 0.000 2.383 167 S HA -0.051 4.421 4.470 0.002 0.000 0.227 167 S C 1.800 176.434 174.600 0.057 0.000 1.026 167 S CA 0.895 59.242 58.200 0.244 0.000 0.981 167 S CB -0.182 63.139 63.200 0.202 0.000 0.818 167 S HN 0.312 nan 8.310 nan 0.000 0.472 168 I N 1.663 122.209 120.570 -0.040 0.000 2.286 168 I HA -0.037 4.134 4.170 0.002 0.000 0.245 168 I C 2.361 178.474 176.117 -0.008 0.000 1.104 168 I CA 1.171 62.425 61.300 -0.076 0.000 1.397 168 I CB -1.020 36.824 38.000 -0.259 0.000 1.072 168 I HN 0.273 nan 8.210 nan 0.000 0.417 169 K N 0.997 121.385 120.400 -0.021 0.000 2.032 169 K HA -0.222 4.100 4.320 0.002 0.000 0.209 169 K C 2.361 178.924 176.600 -0.062 0.000 1.048 169 K CA 1.489 57.740 56.287 -0.060 0.000 0.927 169 K CB -0.048 32.486 32.500 0.056 0.000 0.712 169 K HN 0.106 nan 8.250 nan 0.000 0.441 170 R N -0.359 120.154 120.500 0.022 0.000 2.075 170 R HA -0.183 4.159 4.340 0.002 0.000 0.232 170 R C 2.180 178.476 176.300 -0.005 0.000 1.126 170 R CA 1.801 57.906 56.100 0.007 0.000 0.963 170 R CB -0.516 29.802 30.300 0.030 0.000 0.858 170 R HN 0.426 nan 8.270 nan 0.000 0.435 171 W N 1.509 122.701 121.300 -0.181 0.000 2.350 171 W HA -0.207 4.454 4.660 0.002 0.000 0.289 171 W C 2.243 178.613 176.519 -0.249 0.000 1.215 171 W CA 1.938 59.168 57.345 -0.191 0.000 1.236 171 W CB -0.331 29.029 29.460 -0.167 0.000 1.130 171 W HN 0.195 nan 8.180 nan 0.000 0.541 172 S N 0.341 115.752 115.700 -0.482 0.000 2.406 172 S HA -0.146 4.325 4.470 0.002 0.000 0.228 172 S C 1.830 176.113 174.600 -0.528 0.000 1.020 172 S CA 1.179 58.876 58.200 -0.837 0.000 0.965 172 S CB -0.484 62.048 63.200 -1.113 0.000 0.798 172 S HN 0.275 nan 8.310 nan 0.000 0.488 173 K N 1.393 121.597 120.400 -0.327 0.000 2.057 173 K HA -0.011 4.310 4.320 0.002 0.000 0.206 173 K C 2.488 178.938 176.600 -0.250 0.000 1.050 173 K CA 1.289 57.444 56.287 -0.220 0.000 0.935 173 K CB -0.556 31.867 32.500 -0.129 0.000 0.715 173 K HN 0.571 nan 8.250 nan 0.000 0.439 174 Q N 0.492 120.134 119.800 -0.264 0.000 2.084 174 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 174 Q C 2.058 177.858 176.000 -0.333 0.000 0.978 174 Q CA 2.076 57.738 55.803 -0.234 0.000 0.844 174 Q CB -0.356 28.288 28.738 -0.156 0.000 0.898 174 Q HN 0.512 nan 8.270 nan 0.000 0.426 175 T N -3.015 111.188 114.554 -0.585 0.000 3.035 175 T HA 0.088 4.439 4.350 0.002 0.000 0.268 175 T C 1.431 175.753 174.700 -0.630 0.000 1.109 175 T CA 0.658 62.285 62.100 -0.788 0.000 1.119 175 T CB -0.024 67.987 68.868 -1.428 0.000 0.900 175 T HN 0.488 nan 8.240 nan 0.000 0.503 176 G N 0.980 109.511 108.800 -0.449 0.000 2.137 176 G HA2 -0.228 3.733 3.960 0.002 0.000 0.237 176 G HA3 -0.228 3.733 3.960 0.002 0.000 0.237 176 G C 0.551 175.279 174.900 -0.285 0.000 1.002 176 G CA 0.365 45.277 45.100 -0.313 0.000 0.702 176 G HN 0.553 nan 8.290 nan 0.000 0.515 177 L N -0.307 120.704 121.223 -0.354 0.000 2.202 177 L HA 0.199 4.540 4.340 0.002 0.000 0.205 177 L C 1.658 178.532 176.870 0.005 0.000 1.083 177 L CA 0.171 54.905 54.840 -0.178 0.000 0.790 177 L CB -0.194 41.733 42.059 -0.220 0.000 0.942 177 L HN 0.343 nan 8.230 nan 0.000 0.452 178 N N 1.156 119.837 118.700 -0.031 0.000 2.458 178 N HA -0.029 4.712 4.740 0.002 0.000 0.258 178 N C 0.972 176.513 175.510 0.052 0.000 1.219 178 N CA 0.532 53.642 53.050 0.099 0.000 0.902 178 N CB 1.605 40.088 38.487 -0.006 0.000 1.076 178 N HN 0.129 nan 8.380 nan 0.000 0.455 179 A N 2.686 125.558 122.820 0.087 0.000 2.194 179 A HA -0.176 4.145 4.320 0.002 0.000 0.220 179 A C 2.005 179.605 177.584 0.027 0.000 1.162 179 A CA 1.810 53.876 52.037 0.048 0.000 0.674 179 A CB -0.496 18.541 19.000 0.063 0.000 0.789 179 A HN 0.792 nan 8.150 nan 0.000 0.470 180 S N -1.416 114.296 115.700 0.020 0.000 2.489 180 S HA 0.176 4.647 4.470 0.002 0.000 0.228 180 S C 0.546 175.133 174.600 -0.022 0.000 0.995 180 S CA 0.479 58.678 58.200 -0.000 0.000 0.934 180 S CB -0.401 62.796 63.200 -0.004 0.000 0.771 180 S HN 0.161 nan 8.310 nan 0.000 0.522 181 V N 2.108 122.001 119.914 -0.035 0.000 2.732 181 V HA 0.414 4.535 4.120 0.002 0.000 0.310 181 V C 0.180 176.246 176.094 -0.047 0.000 1.053 181 V CA -1.223 61.044 62.300 -0.056 0.000 0.957 181 V CB 1.628 33.396 31.823 -0.091 0.000 1.018 181 V HN 0.375 nan 8.190 nan 0.000 0.452 182 I N 3.191 123.731 120.570 -0.049 0.000 2.618 182 I HA 0.320 4.492 4.170 0.002 0.000 0.284 182 I C 1.468 177.556 176.117 -0.049 0.000 1.146 182 I CA 1.390 62.666 61.300 -0.040 0.000 1.425 182 I CB 0.128 38.106 38.000 -0.038 0.000 1.383 182 I HN 0.977 nan 8.210 nan 0.000 0.562 183 G N 4.136 112.921 108.800 -0.026 0.000 2.199 183 G HA2 -0.196 3.765 3.960 0.002 0.000 0.254 183 G HA3 -0.196 3.765 3.960 0.002 0.000 0.254 183 G C 0.565 175.464 174.900 -0.002 0.000 0.982 183 G CA -0.115 44.977 45.100 -0.013 0.000 0.632 183 G HN 1.025 nan 8.290 nan 0.000 0.529 184 G N -0.025 108.763 108.800 -0.020 0.000 2.527 184 G HA2 0.588 4.550 3.960 0.002 0.000 0.248 184 G HA3 0.588 4.550 3.960 0.002 0.000 0.248 184 G C 1.017 175.921 174.900 0.007 0.000 1.231 184 G CA 0.981 46.074 45.100 -0.013 0.000 0.838 184 G HN 1.312 nan 8.290 nan 0.000 0.570 185 S N 0.668 116.370 115.700 0.003 0.000 2.748 185 S HA 0.222 4.694 4.470 0.002 0.000 0.241 185 S C 0.730 175.311 174.600 -0.031 0.000 1.064 185 S CA -0.116 58.071 58.200 -0.021 0.000 0.892 185 S CB -0.017 63.148 63.200 -0.060 0.000 0.810 185 S HN 0.409 nan 8.310 nan 0.000 0.555 186 I N 4.287 124.821 120.570 -0.060 0.000 2.315 186 I HA 0.296 4.467 4.170 0.002 0.000 0.291 186 I C 0.626 176.769 176.117 0.044 0.000 1.006 186 I CA -0.566 60.647 61.300 -0.145 0.000 1.265 186 I CB 1.412 39.045 38.000 -0.611 0.000 1.387 186 I HN 0.274 nan 8.210 nan 0.000 0.475 187 T N 1.379 115.977 114.554 0.074 0.000 2.791 187 T HA 0.002 4.353 4.350 0.002 0.000 0.323 187 T C 1.286 176.161 174.700 0.291 0.000 1.082 187 T CA -0.480 61.725 62.100 0.175 0.000 1.084 187 T CB 0.762 69.755 68.868 0.207 0.000 0.992 187 T HN 0.582 nan 8.240 nan 0.000 0.547 188 S N 0.454 116.333 115.700 0.298 0.000 2.387 188 S HA -0.138 4.334 4.470 0.002 0.000 0.230 188 S C 1.456 176.259 174.600 0.339 0.000 1.035 188 S CA 1.451 59.848 58.200 0.328 0.000 1.014 188 S CB -0.881 62.434 63.200 0.192 0.000 0.836 188 S HN 0.793 nan 8.310 nan 0.000 0.466 189 Y N 2.276 122.672 120.300 0.160 0.000 2.128 189 Y HA -0.107 4.444 4.550 0.002 0.000 0.284 189 Y C 2.344 178.333 175.900 0.149 0.000 1.154 189 Y CA 1.329 59.516 58.100 0.146 0.000 1.149 189 Y CB -1.146 37.393 38.460 0.131 0.000 0.976 189 Y HN 0.178 nan 8.280 nan 0.000 0.505 190 G N -0.540 108.221 108.800 -0.064 0.000 2.440 190 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 190 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 190 G C 1.554 176.345 174.900 -0.182 0.000 1.154 190 G CA 1.058 46.014 45.100 -0.239 0.000 0.767 190 G HN 0.440 nan 8.290 nan 0.000 0.552 191 F N 1.136 121.117 119.950 0.052 0.000 2.134 191 F HA -0.038 4.490 4.527 0.002 0.000 0.299 191 F C 2.550 178.436 175.800 0.142 0.000 1.097 191 F CA 1.451 59.517 58.000 0.110 0.000 1.264 191 F CB -0.631 38.447 39.000 0.130 0.000 1.001 191 F HN 0.155 nan 8.300 nan 0.000 0.479 192 N N 0.232 119.122 118.700 0.316 0.000 2.149 192 N HA -0.183 4.558 4.740 0.002 0.000 0.188 192 N C 1.883 177.520 175.510 0.211 0.000 1.019 192 N CA 0.902 54.135 53.050 0.304 0.000 0.857 192 N CB -0.291 38.380 38.487 0.308 0.000 0.997 192 N HN 0.213 nan 8.380 nan 0.000 0.426 193 L N 0.313 121.569 121.223 0.054 0.000 2.083 193 L HA -0.171 4.170 4.340 0.002 0.000 0.209 193 L C 2.246 179.184 176.870 0.112 0.000 1.083 193 L CA 1.060 55.898 54.840 -0.003 0.000 0.752 193 L CB -0.251 41.689 42.059 -0.198 0.000 0.899 193 L HN 0.306 nan 8.230 nan 0.000 0.433 194 M N -1.338 118.356 119.600 0.157 0.000 2.099 194 M HA -0.176 4.305 4.480 0.002 0.000 0.262 194 M C 2.285 178.927 176.300 0.569 0.000 1.067 194 M CA 1.348 56.825 55.300 0.294 0.000 1.124 194 M CB -0.293 32.327 32.600 0.034 0.000 1.353 194 M HN 0.012 nan 8.290 nan 0.000 0.410 195 V N -0.057 120.183 119.914 0.543 0.000 2.231 195 V HA -0.288 3.834 4.120 0.002 0.000 0.248 195 V C 2.328 178.654 176.094 0.387 0.000 1.054 195 V CA 2.045 64.687 62.300 0.571 0.000 1.015 195 V CB -0.829 31.235 31.823 0.400 0.000 0.638 195 V HN 0.284 nan 8.190 nan 0.000 0.444 196 V N -0.812 119.190 119.914 0.146 0.000 2.231 196 V HA -0.367 3.754 4.120 0.002 0.000 0.248 196 V C 2.206 178.241 176.094 -0.098 0.000 1.054 196 V CA 2.809 65.019 62.300 -0.149 0.000 1.015 196 V CB -0.952 30.655 31.823 -0.361 0.000 0.638 196 V HN 0.659 nan 8.190 nan 0.000 0.444 197 Y N 0.304 120.572 120.300 -0.053 0.000 2.096 197 Y HA -0.405 4.146 4.550 0.002 0.000 0.278 197 Y C 2.490 178.325 175.900 -0.108 0.000 1.192 197 Y CA 2.436 60.518 58.100 -0.031 0.000 1.143 197 Y CB -0.739 37.764 38.460 0.072 0.000 0.963 197 Y HN 0.438 nan 8.280 nan 0.000 0.505 198 Y N 0.173 120.410 120.300 -0.105 0.000 2.070 198 Y HA -0.279 4.272 4.550 0.002 0.000 0.280 198 Y C 2.096 177.717 175.900 -0.465 0.000 1.148 198 Y CA 2.171 59.962 58.100 -0.516 0.000 1.125 198 Y CB -0.986 37.441 38.460 -0.055 0.000 0.975 198 Y HN 0.179 nan 8.280 nan 0.000 0.492 199 L N -0.604 120.184 121.223 -0.725 0.000 2.042 199 L HA -0.256 4.085 4.340 0.002 0.000 0.210 199 L C 2.458 178.975 176.870 -0.589 0.000 1.076 199 L CA 0.925 55.316 54.840 -0.749 0.000 0.749 199 L CB -0.838 41.048 42.059 -0.287 0.000 0.893 199 L HN 0.297 nan 8.230 nan 0.000 0.432 200 L N -0.534 120.419 121.223 -0.449 0.000 1.944 200 L HA -0.279 4.063 4.340 0.002 0.000 0.218 200 L C 2.768 179.393 176.870 -0.410 0.000 1.075 200 L CA 1.790 56.425 54.840 -0.341 0.000 0.767 200 L CB -1.201 40.709 42.059 -0.248 0.000 0.890 200 L HN 0.303 nan 8.230 nan 0.000 0.434 201 Q N -0.437 119.025 119.800 -0.563 0.000 2.156 201 Q HA -0.234 4.107 4.340 0.002 0.000 0.211 201 Q C 2.119 177.885 176.000 -0.390 0.000 0.995 201 Q CA 1.505 57.023 55.803 -0.474 0.000 0.877 201 Q CB -0.496 27.897 28.738 -0.575 0.000 0.920 201 Q HN 0.475 nan 8.270 nan 0.000 0.416 202 R N 0.163 120.316 120.500 -0.579 0.000 2.310 202 R HA 0.040 4.381 4.340 0.002 0.000 0.202 202 R C 0.111 176.075 176.300 -0.559 0.000 0.933 202 R CA 0.061 55.814 56.100 -0.577 0.000 1.054 202 R CB -0.085 29.686 30.300 -0.882 0.000 0.985 202 R HN 0.287 nan 8.270 nan 0.000 0.489 203 N N -0.097 118.361 118.700 -0.403 0.000 2.818 203 N HA -0.152 4.589 4.740 0.002 0.000 0.250 203 N C 0.018 175.472 175.510 -0.093 0.000 1.108 203 N CA 0.577 53.505 53.050 -0.204 0.000 0.745 203 N CB -1.219 37.200 38.487 -0.112 0.000 1.104 203 N HN 0.340 nan 8.380 nan 0.000 0.557 204 H N -0.832 118.154 119.070 -0.141 0.000 2.539 204 H HA 0.388 4.945 4.556 0.002 0.000 0.269 204 H C 0.503 175.794 175.328 -0.062 0.000 0.980 204 H CA 0.523 56.515 56.048 -0.094 0.000 1.152 204 H CB 0.478 30.174 29.762 -0.110 0.000 1.407 204 H HN 0.296 nan 8.280 nan 0.000 0.564 205 L N 0.267 121.505 121.223 0.024 0.000 2.424 205 L HA 0.332 4.673 4.340 0.002 0.000 0.258 205 L C -0.183 176.740 176.870 0.088 0.000 0.995 205 L CA -0.756 54.120 54.840 0.059 0.000 0.821 205 L CB 3.143 45.209 42.059 0.012 0.000 1.383 205 L HN -0.082 nan 8.230 nan 0.000 0.410 206 Q N 1.307 121.190 119.800 0.139 0.000 2.271 206 Q HA 0.339 4.680 4.340 0.002 0.000 0.258 206 Q C -1.059 175.084 176.000 0.239 0.000 0.936 206 Q CA -0.776 55.113 55.803 0.144 0.000 0.909 206 Q CB 1.728 30.515 28.738 0.082 0.000 1.253 206 Q HN 0.457 nan 8.270 nan 0.000 0.440 207 F N 3.390 123.405 119.950 0.109 0.000 2.602 207 F HA 0.104 4.632 4.527 0.002 0.000 0.367 207 F C -0.712 175.117 175.800 0.049 0.000 1.126 207 F CA 0.360 58.446 58.000 0.144 0.000 1.321 207 F CB 0.573 39.620 39.000 0.077 0.000 1.094 207 F HN 0.220 nan 8.300 nan 0.000 0.594 208 V N 7.349 126.735 119.914 -0.880 0.000 2.488 208 V HA 0.274 4.395 4.120 0.002 0.000 0.293 208 V C -2.338 173.220 176.094 -0.893 0.000 1.027 208 V CA -1.749 60.121 62.300 -0.718 0.000 0.862 208 V CB 1.555 32.896 31.823 -0.804 0.000 1.008 208 V HN 0.617 nan 8.190 nan 0.000 0.428 209 P HA 0.219 nan 4.420 nan 0.000 0.271 209 P C -2.094 175.108 177.300 -0.163 0.000 1.226 209 P CA -1.320 61.626 63.100 -0.256 0.000 0.765 209 P CB 0.513 32.223 31.700 0.017 0.000 0.835 210 P HA -0.226 nan 4.420 nan 0.000 0.217 210 P C 1.246 178.654 177.300 0.180 0.000 1.148 210 P CA 1.698 64.783 63.100 -0.025 0.000 0.834 210 P CB -0.274 31.279 31.700 -0.245 0.000 0.783 211 S N -2.144 113.626 115.700 0.117 0.000 2.607 211 S HA -0.053 4.418 4.470 0.002 0.000 0.224 211 S C 1.567 176.216 174.600 0.081 0.000 0.969 211 S CA 1.177 59.462 58.200 0.143 0.000 0.927 211 S CB -1.588 61.672 63.200 0.100 0.000 0.772 211 S HN 0.282 nan 8.310 nan 0.000 0.533 212 T N -0.356 114.223 114.554 0.041 0.000 3.081 212 T HA 0.310 4.661 4.350 0.002 0.000 0.255 212 T C 0.596 175.301 174.700 0.008 0.000 1.113 212 T CA -0.304 61.801 62.100 0.008 0.000 1.082 212 T CB -0.474 68.376 68.868 -0.029 0.000 0.939 212 T HN 0.252 nan 8.240 nan 0.000 0.506 213 I N 3.559 124.153 120.570 0.040 0.000 2.436 213 I HA 0.350 4.521 4.170 0.002 0.000 0.289 213 I C -0.170 175.939 176.117 -0.013 0.000 1.083 213 I CA -1.002 60.312 61.300 0.024 0.000 1.372 213 I CB 0.072 38.117 38.000 0.075 0.000 1.408 213 I HN 0.219 nan 8.210 nan 0.000 0.516 214 D N 6.671 127.059 120.400 -0.020 0.000 2.462 214 D HA 0.209 4.850 4.640 0.002 0.000 0.245 214 D C 0.878 177.158 176.300 -0.032 0.000 1.122 214 D CA -0.528 53.454 54.000 -0.029 0.000 0.864 214 D CB 1.654 42.447 40.800 -0.011 0.000 1.098 214 D HN 0.195 nan 8.370 nan 0.000 0.541 215 V N 3.162 123.034 119.914 -0.070 0.000 2.380 215 V HA -0.249 3.872 4.120 0.002 0.000 0.251 215 V C 2.334 178.414 176.094 -0.024 0.000 1.063 215 V CA 2.302 64.556 62.300 -0.076 0.000 1.055 215 V CB -0.749 30.973 31.823 -0.169 0.000 0.657 215 V HN 0.763 nan 8.190 nan 0.000 0.455 216 S N -0.273 115.413 115.700 -0.023 0.000 2.626 216 S HA -0.119 4.353 4.470 0.002 0.000 0.245 216 S C 1.561 176.186 174.600 0.042 0.000 0.973 216 S CA 1.218 59.426 58.200 0.013 0.000 0.959 216 S CB -0.367 62.833 63.200 0.000 0.000 0.762 216 S HN 0.700 nan 8.310 nan 0.000 0.539 217 R N -0.026 120.501 120.500 0.045 0.000 2.544 217 R HA 0.257 4.598 4.340 0.002 0.000 0.303 217 R C 0.192 176.530 176.300 0.064 0.000 0.939 217 R CA 0.381 56.508 56.100 0.047 0.000 1.102 217 R CB 1.146 31.461 30.300 0.024 0.000 1.440 217 R HN 0.469 nan 8.270 nan 0.000 0.532 218 V N 0.034 120.006 119.914 0.097 0.000 3.051 218 V HA 0.264 4.385 4.120 0.002 0.000 0.306 218 V C 0.067 176.246 176.094 0.142 0.000 1.083 218 V CA -0.686 61.686 62.300 0.121 0.000 1.104 218 V CB 1.334 33.250 31.823 0.155 0.000 1.027 218 V HN -0.045 nan 8.190 nan 0.000 0.483 219 E N 4.302 124.547 120.200 0.075 0.000 2.259 219 E HA 0.405 4.756 4.350 0.002 0.000 0.281 219 E C -1.702 174.833 176.600 -0.108 0.000 1.027 219 E CA -2.180 54.211 56.400 -0.016 0.000 0.838 219 E CB 1.621 31.304 29.700 -0.029 0.000 1.066 219 E HN 0.618 nan 8.360 nan 0.000 0.401 220 P HA -0.129 nan 4.420 nan 0.000 0.215 220 P C -0.058 177.079 177.300 -0.272 0.000 1.153 220 P CA 0.747 63.414 63.100 -0.721 0.000 0.853 220 P CB 0.324 31.529 31.700 -0.825 0.000 0.788 221 L N 0.481 121.524 121.223 -0.301 0.000 2.417 221 L HA 0.536 4.877 4.340 0.002 0.000 0.259 221 L C -2.790 173.990 176.870 -0.150 0.000 1.023 221 L CA -2.715 51.974 54.840 -0.252 0.000 0.901 221 L CB 1.070 42.808 42.059 -0.535 0.000 1.227 221 L HN -0.247 nan 8.230 nan 0.000 0.454 222 P HA 0.302 nan 4.420 nan 0.000 0.272 222 P C -2.577 174.715 177.300 -0.013 0.000 1.230 222 P CA -0.870 62.215 63.100 -0.025 0.000 0.788 222 P CB -0.343 31.365 31.700 0.014 0.000 0.949 223 P HA 0.033 nan 4.420 nan 0.000 0.275 223 P C 0.010 177.350 177.300 0.067 0.000 1.228 223 P CA 0.061 63.180 63.100 0.032 0.000 0.786 223 P CB 0.353 32.069 31.700 0.026 0.000 0.927 224 H N 2.604 121.673 119.070 -0.002 0.000 3.058 224 H HA 0.024 4.581 4.556 0.002 0.000 0.347 224 H C -0.677 174.660 175.328 0.014 0.000 1.087 224 H CA 0.601 56.655 56.048 0.009 0.000 1.375 224 H CB 0.373 30.140 29.762 0.009 0.000 1.312 224 H HN 0.320 nan 8.280 nan 0.000 0.607 225 L N 7.206 128.125 121.223 -0.507 0.000 2.442 225 L HA 0.230 4.571 4.340 0.002 0.000 0.261 225 L C -2.181 174.434 176.870 -0.426 0.000 1.000 225 L CA -2.054 52.608 54.840 -0.297 0.000 0.882 225 L CB 1.770 43.735 42.059 -0.156 0.000 1.207 225 L HN 0.533 nan 8.230 nan 0.000 0.443 226 P HA -0.132 nan 4.420 nan 0.000 0.257 226 P C -0.473 176.784 177.300 -0.070 0.000 1.153 226 P CA 0.566 63.652 63.100 -0.023 0.000 0.762 226 P CB 0.716 32.462 31.700 0.076 0.000 0.743 227 L N 4.205 125.391 121.223 -0.062 0.000 2.264 227 L HA 0.235 4.576 4.340 0.002 0.000 0.289 227 L C 0.688 177.614 176.870 0.094 0.000 1.044 227 L CA -0.234 54.556 54.840 -0.083 0.000 0.807 227 L CB 0.654 42.568 42.059 -0.240 0.000 1.192 227 L HN 0.374 nan 8.230 nan 0.000 0.425 228 E N 3.683 123.982 120.200 0.165 0.000 2.195 228 E HA 0.266 4.617 4.350 0.002 0.000 0.271 228 E C -0.788 176.042 176.600 0.384 0.000 0.923 228 E CA -0.794 55.743 56.400 0.230 0.000 0.790 228 E CB 1.929 31.712 29.700 0.138 0.000 1.155 228 E HN 0.515 nan 8.360 nan 0.000 0.402 229 E N 2.375 122.727 120.200 0.253 0.000 2.467 229 E HA -0.003 4.348 4.350 0.002 0.000 0.264 229 E C -2.134 174.445 176.600 -0.036 0.000 1.020 229 E CA -1.026 55.409 56.400 0.058 0.000 0.945 229 E CB -0.056 29.640 29.700 -0.008 0.000 0.942 229 E HN 0.159 nan 8.360 nan 0.000 0.449 230 P HA -0.000 nan 4.420 nan 0.000 0.265 230 P C -0.592 176.649 177.300 -0.099 0.000 1.222 230 P CA 0.248 63.240 63.100 -0.180 0.000 0.767 230 P CB 0.620 32.138 31.700 -0.303 0.000 0.801 231 A N 3.153 125.950 122.820 -0.038 0.000 2.359 231 A HA 0.065 4.386 4.320 0.002 0.000 0.240 231 A C 0.446 178.015 177.584 -0.025 0.000 1.306 231 A CA 0.111 52.134 52.037 -0.023 0.000 0.898 231 A CB -0.592 18.408 19.000 0.001 0.000 0.956 231 A HN 0.512 nan 8.150 nan 0.000 0.497 232 D N -1.605 118.772 120.400 -0.038 0.000 2.673 232 D HA 0.082 4.723 4.640 0.002 0.000 0.278 232 D C 0.206 176.480 176.300 -0.043 0.000 1.393 232 D CA -0.217 53.764 54.000 -0.032 0.000 0.805 232 D CB -0.865 39.919 40.800 -0.026 0.000 1.110 232 D HN 0.345 nan 8.370 nan 0.000 0.476 233 E N 0.325 120.491 120.200 -0.057 0.000 2.365 233 E HA -0.268 4.083 4.350 0.002 0.000 0.237 233 E C 0.992 177.546 176.600 -0.075 0.000 1.238 233 E CA 0.862 57.222 56.400 -0.067 0.000 0.718 233 E CB -1.346 28.326 29.700 -0.047 0.000 1.218 233 E HN 0.691 nan 8.360 nan 0.000 0.387 234 G N -1.254 107.491 108.800 -0.091 0.000 2.195 234 G HA2 -0.344 3.617 3.960 0.002 0.000 0.224 234 G HA3 -0.344 3.617 3.960 0.002 0.000 0.224 234 G C 0.643 175.510 174.900 -0.054 0.000 0.990 234 G CA 0.313 45.357 45.100 -0.093 0.000 0.639 234 G HN 0.377 nan 8.290 nan 0.000 0.514 235 L N 1.201 122.401 121.223 -0.038 0.000 2.081 235 L HA 0.111 4.452 4.340 0.002 0.000 0.212 235 L C 2.339 179.205 176.870 -0.007 0.000 1.080 235 L CA 3.142 57.971 54.840 -0.018 0.000 0.754 235 L CB -0.208 41.843 42.059 -0.014 0.000 0.893 235 L HN 0.515 nan 8.230 nan 0.000 0.433 236 E N -0.832 119.361 120.200 -0.012 0.000 2.076 236 E HA -0.179 4.172 4.350 0.002 0.000 0.190 236 E C 2.271 178.885 176.600 0.023 0.000 0.979 236 E CA 0.849 57.249 56.400 0.000 0.000 0.807 236 E CB -0.136 29.556 29.700 -0.012 0.000 0.761 236 E HN 0.562 nan 8.360 nan 0.000 0.454 237 L N 0.354 121.582 121.223 0.008 0.000 2.042 237 L HA -0.134 4.208 4.340 0.002 0.000 0.210 237 L C 2.321 179.210 176.870 0.032 0.000 1.076 237 L CA 1.844 56.700 54.840 0.028 0.000 0.749 237 L CB -0.655 41.390 42.059 -0.023 0.000 0.893 237 L HN 0.231 nan 8.230 nan 0.000 0.432 238 G N -1.878 106.928 108.800 0.010 0.000 2.402 238 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 238 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 238 G C 1.556 176.477 174.900 0.036 0.000 1.162 238 G CA 1.083 46.188 45.100 0.010 0.000 0.777 238 G HN 0.392 nan 8.290 nan 0.000 0.539 239 T N -0.376 114.208 114.554 0.049 0.000 2.995 239 T HA -0.012 4.339 4.350 0.002 0.000 0.269 239 T C 2.316 177.096 174.700 0.135 0.000 1.091 239 T CA 1.564 63.708 62.100 0.075 0.000 1.128 239 T CB -0.154 68.752 68.868 0.063 0.000 0.891 239 T HN 0.419 nan 8.240 nan 0.000 0.492 240 Q N -0.050 119.844 119.800 0.157 0.000 2.062 240 Q HA 0.010 4.351 4.340 0.002 0.000 0.196 240 Q C 2.478 178.611 176.000 0.221 0.000 0.967 240 Q CA 1.247 57.212 55.803 0.269 0.000 0.832 240 Q CB -0.162 28.741 28.738 0.274 0.000 0.899 240 Q HN 0.366 nan 8.270 nan 0.000 0.442 241 V N 1.668 121.650 119.914 0.114 0.000 2.214 241 V HA -0.334 3.787 4.120 0.002 0.000 0.247 241 V C 2.316 178.475 176.094 0.108 0.000 1.051 241 V CA 1.936 64.268 62.300 0.053 0.000 1.003 241 V CB -0.776 31.027 31.823 -0.033 0.000 0.635 241 V HN 0.383 nan 8.190 nan 0.000 0.447 242 L N -0.031 121.242 121.223 0.084 0.000 2.103 242 L HA -0.310 4.031 4.340 0.002 0.000 0.215 242 L C 2.322 179.286 176.870 0.157 0.000 1.080 242 L CA 2.250 57.150 54.840 0.100 0.000 0.764 242 L CB -0.626 41.474 42.059 0.069 0.000 0.890 242 L HN 0.499 nan 8.230 nan 0.000 0.435 243 D N -0.769 119.735 120.400 0.174 0.000 2.137 243 D HA -0.208 4.433 4.640 0.002 0.000 0.202 243 D C 1.966 178.346 176.300 0.133 0.000 0.970 243 D CA 0.692 54.825 54.000 0.222 0.000 0.837 243 D CB -0.046 40.934 40.800 0.299 0.000 0.981 243 D HN 0.225 nan 8.370 nan 0.000 0.475 244 F N 1.033 120.807 119.950 -0.293 0.000 2.065 244 F HA -0.187 4.341 4.527 0.002 0.000 0.298 244 F C 1.859 177.666 175.800 0.013 0.000 1.112 244 F CA 1.539 59.163 58.000 -0.626 0.000 1.212 244 F CB -0.342 38.356 39.000 -0.503 0.000 0.975 244 F HN -0.013 nan 8.300 nan 0.000 0.476 245 L N -0.509 120.842 121.223 0.213 0.000 2.046 245 L HA -0.267 4.075 4.340 0.002 0.000 0.208 245 L C 2.744 179.738 176.870 0.207 0.000 1.077 245 L CA 1.745 56.698 54.840 0.188 0.000 0.747 245 L CB -1.331 40.839 42.059 0.185 0.000 0.896 245 L HN 0.324 nan 8.230 nan 0.000 0.432 246 H N -0.130 119.039 119.070 0.166 0.000 2.387 246 H HA -0.261 4.296 4.556 0.002 0.000 0.299 246 H C 2.229 177.668 175.328 0.185 0.000 1.099 246 H CA 2.112 58.297 56.048 0.228 0.000 1.315 246 H CB -0.045 29.817 29.762 0.168 0.000 1.380 246 H HN 0.313 nan 8.280 nan 0.000 0.513 247 F N 0.338 120.293 119.950 0.008 0.000 2.134 247 F HA -0.186 4.343 4.527 0.002 0.000 0.299 247 F C 1.796 177.409 175.800 -0.310 0.000 1.097 247 F CA 1.300 59.202 58.000 -0.163 0.000 1.264 247 F CB -0.495 38.349 39.000 -0.260 0.000 1.001 247 F HN 0.023 nan 8.300 nan 0.000 0.479 248 F N -0.406 119.580 119.950 0.059 0.000 2.615 248 F HA 0.043 4.571 4.527 0.002 0.000 0.297 248 F C 1.804 177.673 175.800 0.115 0.000 1.124 248 F CA 0.642 58.714 58.000 0.121 0.000 1.451 248 F CB -0.304 38.738 39.000 0.070 0.000 1.103 248 F HN -0.046 nan 8.300 nan 0.000 0.569 249 L N -1.542 119.699 121.223 0.029 0.000 2.269 249 L HA -0.003 4.338 4.340 0.002 0.000 0.200 249 L C 1.988 178.558 176.870 -0.499 0.000 1.069 249 L CA 0.824 55.529 54.840 -0.226 0.000 0.804 249 L CB -0.248 41.590 42.059 -0.369 0.000 0.987 249 L HN 0.149 nan 8.230 nan 0.000 0.468 250 H N -1.523 117.380 119.070 -0.278 0.000 2.874 250 H HA 0.214 4.771 4.556 0.002 0.000 0.264 250 H C 1.029 176.152 175.328 -0.341 0.000 1.007 250 H CA 0.304 56.148 56.048 -0.340 0.000 1.207 250 H CB 1.113 30.564 29.762 -0.519 0.000 1.487 250 H HN 0.386 nan 8.280 nan 0.000 0.505 251 E N 0.525 120.508 120.200 -0.362 0.000 2.228 251 E HA 0.033 4.384 4.350 0.002 0.000 0.197 251 E C -0.002 176.259 176.600 -0.565 0.000 0.909 251 E CA -0.259 55.858 56.400 -0.472 0.000 0.911 251 E CB 0.486 29.817 29.700 -0.615 0.000 0.887 251 E HN 0.018 nan 8.360 nan 0.000 0.481 252 F N 2.960 122.380 119.950 -0.884 0.000 2.504 252 F HA 0.093 4.622 4.527 0.002 0.000 0.369 252 F C -0.111 175.515 175.800 -0.290 0.000 1.082 252 F CA -0.480 57.173 58.000 -0.578 0.000 1.216 252 F CB 0.703 39.380 39.000 -0.538 0.000 1.108 252 F HN -0.240 nan 8.300 nan 0.000 0.554 253 D N 3.980 123.778 120.400 -1.002 0.000 2.485 253 D HA 0.119 4.760 4.640 0.002 0.000 0.221 253 D C 0.821 176.559 176.300 -0.935 0.000 1.112 253 D CA -0.073 53.500 54.000 -0.711 0.000 0.911 253 D CB 0.695 41.237 40.800 -0.430 0.000 1.019 253 D HN 0.538 nan 8.370 nan 0.000 0.516 254 S N 1.968 117.249 115.700 -0.698 0.000 2.500 254 S HA -0.134 4.337 4.470 0.002 0.000 0.239 254 S C 1.009 175.490 174.600 -0.197 0.000 0.989 254 S CA 0.491 58.429 58.200 -0.437 0.000 0.951 254 S CB 0.159 63.436 63.200 0.129 0.000 0.759 254 S HN 0.369 nan 8.310 nan 0.000 0.523 255 D N 1.229 121.518 120.400 -0.186 0.000 2.354 255 D HA 0.189 4.830 4.640 0.002 0.000 0.209 255 D C 1.394 177.634 176.300 -0.101 0.000 1.015 255 D CA 0.641 54.591 54.000 -0.084 0.000 0.867 255 D CB 0.168 40.936 40.800 -0.054 0.000 0.933 255 D HN 0.506 nan 8.370 nan 0.000 0.520 256 K N -0.596 119.693 120.400 -0.185 0.000 2.491 256 K HA 0.202 4.523 4.320 0.002 0.000 0.211 256 K C 0.425 176.920 176.600 -0.175 0.000 1.210 256 K CA -0.035 56.162 56.287 -0.150 0.000 1.003 256 K CB 1.563 33.978 32.500 -0.140 0.000 1.009 256 K HN -0.024 nan 8.250 nan 0.000 0.577 257 Q N 0.686 120.311 119.800 -0.292 0.000 2.359 257 Q HA 0.512 4.853 4.340 0.002 0.000 0.275 257 Q C -1.202 174.748 176.000 -0.084 0.000 1.082 257 Q CA -0.945 54.705 55.803 -0.255 0.000 0.849 257 Q CB 3.102 31.593 28.738 -0.412 0.000 1.377 257 Q HN -0.169 nan 8.270 nan 0.000 0.452 258 V N 2.119 122.057 119.914 0.040 0.000 2.525 258 V HA 0.334 4.455 4.120 0.002 0.000 0.299 258 V C -0.449 175.589 176.094 -0.094 0.000 1.034 258 V CA -0.714 61.618 62.300 0.055 0.000 0.863 258 V CB 1.492 33.287 31.823 -0.046 0.000 0.999 258 V HN 0.671 nan 8.190 nan 0.000 0.423 259 I N 4.137 124.522 120.570 -0.309 0.000 2.752 259 I HA 0.175 4.347 4.170 0.002 0.000 0.286 259 I C 0.651 176.536 176.117 -0.385 0.000 1.180 259 I CA 1.365 62.172 61.300 -0.821 0.000 1.404 259 I CB 0.417 38.013 38.000 -0.674 0.000 1.389 259 I HN 0.672 nan 8.210 nan 0.000 0.549 260 S N 6.572 122.108 115.700 -0.273 0.000 2.546 260 S HA 0.563 5.034 4.470 0.002 0.000 0.272 260 S C -0.053 174.663 174.600 0.193 0.000 1.140 260 S CA -0.778 57.424 58.200 0.003 0.000 0.920 260 S CB 1.069 64.260 63.200 -0.016 0.000 1.083 260 S HN 0.542 nan 8.310 nan 0.000 0.476 261 L N 4.184 125.508 121.223 0.169 0.000 2.818 261 L HA 0.393 4.734 4.340 0.002 0.000 0.243 261 L C 1.070 178.139 176.870 0.332 0.000 1.185 261 L CA -0.079 54.929 54.840 0.280 0.000 0.988 261 L CB -0.462 41.711 42.059 0.190 0.000 1.292 261 L HN 0.537 nan 8.230 nan 0.000 0.519 262 N N 0.503 119.333 118.700 0.217 0.000 2.395 262 N HA 0.043 4.784 4.740 0.002 0.000 0.175 262 N C 0.006 175.670 175.510 0.258 0.000 1.029 262 N CA 0.562 53.718 53.050 0.175 0.000 0.897 262 N CB 0.372 38.882 38.487 0.039 0.000 0.991 262 N HN 0.245 nan 8.380 nan 0.000 0.441 263 R N -0.261 120.312 120.500 0.121 0.000 2.725 263 R HA 0.438 4.779 4.340 0.002 0.000 0.277 263 R C -2.737 173.252 176.300 -0.519 0.000 0.987 263 R CA -1.773 54.214 56.100 -0.189 0.000 0.901 263 R CB 1.361 31.584 30.300 -0.129 0.000 1.207 263 R HN -0.076 nan 8.270 nan 0.000 0.463 264 P HA 0.333 nan 4.420 nan 0.000 0.278 264 P C 0.127 177.242 177.300 -0.309 0.000 1.238 264 P CA 0.228 62.894 63.100 -0.724 0.000 0.794 264 P CB 1.258 32.485 31.700 -0.789 0.000 0.955 265 G N 2.230 110.920 108.800 -0.183 0.000 2.545 265 G HA2 -0.149 3.812 3.960 0.002 0.000 0.216 265 G HA3 -0.149 3.812 3.960 0.002 0.000 0.216 265 G C -0.924 173.974 174.900 -0.004 0.000 1.314 265 G CA -0.700 44.342 45.100 -0.096 0.000 0.906 265 G HN 0.525 nan 8.290 nan 0.000 0.563 266 I N 1.520 122.095 120.570 0.008 0.000 2.396 266 I HA 0.478 4.649 4.170 0.002 0.000 0.292 266 I C 0.738 176.864 176.117 0.016 0.000 0.999 266 I CA -0.026 61.310 61.300 0.059 0.000 1.310 266 I CB 0.792 38.807 38.000 0.025 0.000 1.404 266 I HN 0.550 nan 8.210 nan 0.000 0.496 267 T N 4.019 118.591 114.554 0.029 0.000 2.792 267 T HA 0.425 4.776 4.350 0.002 0.000 0.280 267 T C 0.368 175.024 174.700 -0.074 0.000 0.990 267 T CA -0.684 61.385 62.100 -0.051 0.000 0.960 267 T CB 1.508 70.326 68.868 -0.082 0.000 0.939 267 T HN 0.731 nan 8.240 nan 0.000 0.439 268 T N 0.301 114.793 114.554 -0.103 0.000 2.918 268 T HA 0.397 4.748 4.350 0.002 0.000 0.283 268 T C 1.198 175.814 174.700 -0.139 0.000 1.001 268 T CA -0.915 61.121 62.100 -0.107 0.000 1.041 268 T CB 1.212 70.022 68.868 -0.095 0.000 1.028 268 T HN 0.493 nan 8.240 nan 0.000 0.511 269 K N 0.449 120.792 120.400 -0.096 0.000 2.148 269 K HA -0.092 4.229 4.320 0.002 0.000 0.204 269 K C 2.156 178.693 176.600 -0.105 0.000 1.050 269 K CA 1.174 57.418 56.287 -0.071 0.000 0.942 269 K CB -0.139 32.377 32.500 0.026 0.000 0.724 269 K HN 0.675 nan 8.250 nan 0.000 0.446 270 E N 1.767 121.914 120.200 -0.088 0.000 2.023 270 E HA -0.238 4.113 4.350 0.002 0.000 0.196 270 E C 1.797 178.331 176.600 -0.110 0.000 1.003 270 E CA 1.969 58.320 56.400 -0.081 0.000 0.809 270 E CB -0.043 29.618 29.700 -0.065 0.000 0.755 270 E HN 0.427 nan 8.360 nan 0.000 0.449 271 E N -0.066 120.057 120.200 -0.130 0.000 2.331 271 E HA -0.201 4.150 4.350 0.002 0.000 0.199 271 E C 1.681 178.159 176.600 -0.203 0.000 1.008 271 E CA 1.150 57.463 56.400 -0.145 0.000 0.843 271 E CB -0.248 29.370 29.700 -0.136 0.000 0.761 271 E HN 0.341 nan 8.360 nan 0.000 0.507 272 L N 0.233 121.276 121.223 -0.300 0.000 2.590 272 L HA 0.117 4.458 4.340 0.002 0.000 0.227 272 L C -0.021 176.679 176.870 -0.284 0.000 1.099 272 L CA -0.117 54.443 54.840 -0.467 0.000 0.872 272 L CB 0.095 41.517 42.059 -1.062 0.000 1.088 272 L HN -0.019 nan 8.230 nan 0.000 0.479 273 D N -0.368 119.939 120.400 -0.154 0.000 2.705 273 D HA -0.200 4.441 4.640 0.002 0.000 0.240 273 D C -0.898 175.414 176.300 0.020 0.000 1.137 273 D CA 0.543 54.512 54.000 -0.052 0.000 0.677 273 D CB -0.836 39.944 40.800 -0.033 0.000 1.049 273 D HN 0.196 nan 8.370 nan 0.000 0.427 274 W N 1.081 122.118 121.300 -0.438 0.000 1.906 274 W HA 0.352 5.013 4.660 0.002 0.000 0.311 274 W C 0.736 176.940 176.519 -0.525 0.000 0.785 274 W CA -0.619 56.166 57.345 -0.933 0.000 1.899 274 W CB -0.353 28.675 29.460 -0.720 0.000 2.111 274 W HN 0.017 nan 8.180 nan 0.000 0.352 275 T N -2.989 111.490 114.554 -0.125 0.000 2.910 275 T HA 0.392 4.744 4.350 0.002 0.000 0.287 275 T C 1.320 176.108 174.700 0.147 0.000 1.050 275 T CA -0.760 61.367 62.100 0.045 0.000 1.011 275 T CB 2.580 71.465 68.868 0.029 0.000 1.195 275 T HN -0.015 nan 8.240 nan 0.000 0.540 276 K N 0.370 120.851 120.400 0.135 0.000 2.015 276 K HA -0.221 4.100 4.320 0.002 0.000 0.220 276 K C 2.447 179.138 176.600 0.150 0.000 1.055 276 K CA 2.144 58.511 56.287 0.135 0.000 0.951 276 K CB -0.836 31.718 32.500 0.091 0.000 0.725 276 K HN 0.644 nan 8.250 nan 0.000 0.449 277 S N 0.262 116.047 115.700 0.143 0.000 2.378 277 S HA -0.284 4.187 4.470 0.002 0.000 0.229 277 S C 2.027 176.807 174.600 0.299 0.000 1.052 277 S CA 2.003 60.326 58.200 0.205 0.000 1.084 277 S CB -0.365 62.932 63.200 0.161 0.000 0.950 277 S HN 0.441 nan 8.310 nan 0.000 0.440 278 A N 1.093 124.050 122.820 0.229 0.000 1.873 278 A HA -0.212 4.110 4.320 0.002 0.000 0.218 278 A C 1.953 179.756 177.584 0.365 0.000 1.193 278 A CA 2.093 54.296 52.037 0.277 0.000 0.629 278 A CB -1.197 17.889 19.000 0.145 0.000 0.826 278 A HN 0.769 nan 8.150 nan 0.000 0.447 279 E N -0.399 120.010 120.200 0.349 0.000 2.108 279 E HA -0.282 4.069 4.350 0.002 0.000 0.203 279 E C 1.669 178.295 176.600 0.043 0.000 1.022 279 E CA 1.550 58.025 56.400 0.125 0.000 0.823 279 E CB -0.361 29.377 29.700 0.062 0.000 0.744 279 E HN 0.595 nan 8.360 nan 0.000 0.456 280 D N -0.354 120.085 120.400 0.066 0.000 2.123 280 D HA -0.146 4.495 4.640 0.002 0.000 0.196 280 D C 1.706 177.929 176.300 -0.128 0.000 0.992 280 D CA 1.076 55.037 54.000 -0.064 0.000 0.833 280 D CB -0.313 40.415 40.800 -0.120 0.000 0.954 280 D HN 0.162 nan 8.370 nan 0.000 0.455 281 F N 1.118 121.081 119.950 0.023 0.000 2.335 281 F HA 0.193 4.721 4.527 0.002 0.000 0.296 281 F C 1.527 177.337 175.800 0.016 0.000 1.091 281 F CA 0.079 58.093 58.000 0.023 0.000 1.399 281 F CB -0.340 38.683 39.000 0.039 0.000 1.067 281 F HN -0.198 nan 8.300 nan 0.000 0.520 282 A N 0.816 123.755 122.820 0.199 0.000 2.425 282 A HA 0.520 4.841 4.320 0.002 0.000 0.242 282 A C 0.084 177.662 177.584 -0.009 0.000 1.077 282 A CA 0.069 52.164 52.037 0.097 0.000 0.781 282 A CB 0.255 19.302 19.000 0.077 0.000 1.020 282 A HN 0.383 nan 8.150 nan 0.000 0.494 283 R N 0.154 120.642 120.500 -0.020 0.000 2.736 283 R HA 0.532 4.873 4.340 0.002 0.000 0.250 283 R C -1.678 174.604 176.300 -0.030 0.000 1.098 283 R CA -0.134 55.939 56.100 -0.044 0.000 0.978 283 R CB 1.219 31.507 30.300 -0.020 0.000 1.263 283 R HN 0.854 nan 8.270 nan 0.000 0.460 284 M N 3.875 123.449 119.600 -0.044 0.000 2.206 284 M HA 0.383 4.864 4.480 0.002 0.000 0.272 284 M C -1.124 175.166 176.300 -0.017 0.000 1.012 284 M CA -0.220 55.066 55.300 -0.024 0.000 0.986 284 M CB 1.720 34.296 32.600 -0.040 0.000 1.740 284 M HN 0.777 nan 8.290 nan 0.000 0.472 285 N N 3.435 122.135 118.700 -0.000 0.000 2.771 285 N HA -0.126 4.615 4.740 0.002 0.000 0.249 285 N C 0.212 175.721 175.510 -0.002 0.000 1.069 285 N CA 1.602 54.655 53.050 0.004 0.000 0.688 285 N CB -0.919 37.572 38.487 0.007 0.000 0.928 285 N HN 1.267 nan 8.380 nan 0.000 0.551 286 G N 0.227 109.025 108.800 -0.003 0.000 2.393 286 G HA2 -0.235 3.727 3.960 0.002 0.000 0.299 286 G HA3 -0.235 3.727 3.960 0.002 0.000 0.299 286 G C -0.175 174.715 174.900 -0.017 0.000 0.990 286 G CA 1.372 46.467 45.100 -0.007 0.000 1.118 286 G HN 0.779 nan 8.290 nan 0.000 0.513 287 E N -1.654 118.529 120.200 -0.030 0.000 2.398 287 E HA 0.300 4.651 4.350 0.002 0.000 0.280 287 E C -0.271 176.279 176.600 -0.085 0.000 1.122 287 E CA -1.006 55.367 56.400 -0.044 0.000 0.873 287 E CB 1.035 30.719 29.700 -0.027 0.000 1.294 287 E HN 0.251 nan 8.360 nan 0.000 0.435 288 K N 1.302 121.627 120.400 -0.124 0.000 2.382 288 K HA 0.273 4.594 4.320 0.002 0.000 0.275 288 K C -0.385 176.026 176.600 -0.315 0.000 1.009 288 K CA -0.308 55.832 56.287 -0.245 0.000 0.970 288 K CB 0.799 33.103 32.500 -0.327 0.000 0.934 288 K HN 0.279 nan 8.250 nan 0.000 0.479 289 V N 2.590 122.260 119.914 -0.406 0.000 2.547 289 V HA 0.444 4.565 4.120 0.002 0.000 0.299 289 V C -0.843 174.802 176.094 -0.748 0.000 1.040 289 V CA -0.556 61.445 62.300 -0.498 0.000 0.913 289 V CB 1.434 32.955 31.823 -0.503 0.000 0.992 289 V HN 0.787 nan 8.190 nan 0.000 0.449 290 H N 4.091 122.871 119.070 -0.484 0.000 2.499 290 H HA 0.464 5.021 4.556 0.002 0.000 0.340 290 H C -1.318 173.686 175.328 -0.541 0.000 1.148 290 H CA -0.214 55.600 56.048 -0.390 0.000 1.215 290 H CB 1.984 31.642 29.762 -0.174 0.000 1.529 290 H HN 0.853 nan 8.280 nan 0.000 0.510 291 Y N 1.126 121.454 120.300 0.046 0.000 2.699 291 Y HA 0.088 4.639 4.550 0.002 0.000 0.282 291 Y C 1.548 177.510 175.900 0.104 0.000 1.058 291 Y CA -0.402 57.706 58.100 0.013 0.000 1.194 291 Y CB 0.472 38.929 38.460 -0.005 0.000 1.193 291 Y HN 0.463 nan 8.280 nan 0.000 0.562 292 Q N -0.430 119.511 119.800 0.236 0.000 2.123 292 Q HA -0.063 4.278 4.340 0.002 0.000 0.196 292 Q C 0.242 176.447 176.000 0.340 0.000 0.958 292 Q CA 0.896 56.839 55.803 0.233 0.000 0.841 292 Q CB 0.632 29.470 28.738 0.166 0.000 0.915 292 Q HN 0.529 nan 8.270 nan 0.000 0.455 293 W N 0.848 122.218 121.300 0.116 0.000 2.499 293 W HA 0.323 4.984 4.660 0.002 0.000 0.320 293 W C -1.534 175.077 176.519 0.153 0.000 1.010 293 W CA -0.921 56.515 57.345 0.152 0.000 1.267 293 W CB 1.243 30.740 29.460 0.060 0.000 1.316 293 W HN -0.144 nan 8.180 nan 0.000 0.431 294 C N 7.152 126.496 119.300 0.073 0.000 2.281 294 C HA 0.589 5.050 4.460 0.002 0.000 0.325 294 C C 0.276 175.345 174.990 0.132 0.000 1.282 294 C CA -0.335 58.827 59.018 0.240 0.000 1.640 294 C CB -0.102 27.923 27.740 0.475 0.000 2.288 294 C HN 0.431 nan 8.230 nan 0.000 0.507 295 I N 2.932 123.630 120.570 0.214 0.000 2.476 295 I HA 0.277 4.448 4.170 0.002 0.000 0.281 295 I C -0.040 176.225 176.117 0.247 0.000 1.040 295 I CA -0.123 61.235 61.300 0.097 0.000 1.094 295 I CB 1.144 39.150 38.000 0.009 0.000 1.219 295 I HN 0.660 nan 8.210 nan 0.000 0.450 296 E N 4.911 125.236 120.200 0.209 0.000 2.259 296 E HA 0.087 4.438 4.350 0.002 0.000 0.281 296 E C -0.816 175.880 176.600 0.160 0.000 1.037 296 E CA -0.438 56.112 56.400 0.251 0.000 0.854 296 E CB 1.188 30.887 29.700 -0.001 0.000 1.051 296 E HN 0.509 nan 8.360 nan 0.000 0.409 297 D N 5.129 125.662 120.400 0.222 0.000 2.348 297 D HA 0.069 4.710 4.640 0.002 0.000 0.253 297 D C -1.729 174.628 176.300 0.094 0.000 1.161 297 D CA -1.698 52.417 54.000 0.192 0.000 0.876 297 D CB 1.284 42.240 40.800 0.261 0.000 1.160 297 D HN 0.234 nan 8.370 nan 0.000 0.459 298 P HA -0.176 nan 4.420 nan 0.000 0.216 298 P C 0.067 177.107 177.300 -0.433 0.000 1.154 298 P CA 1.492 64.413 63.100 -0.299 0.000 0.865 298 P CB 0.093 31.483 31.700 -0.517 0.000 0.789 299 Y N -2.434 117.948 120.300 0.137 0.000 2.609 299 Y HA 0.174 4.725 4.550 0.002 0.000 0.281 299 Y C 1.283 177.240 175.900 0.095 0.000 1.132 299 Y CA -0.220 57.938 58.100 0.097 0.000 1.264 299 Y CB -0.635 37.868 38.460 0.071 0.000 1.325 299 Y HN -0.226 nan 8.280 nan 0.000 0.514 300 E N 1.433 121.783 120.200 0.251 0.000 2.408 300 E HA 0.076 4.427 4.350 0.002 0.000 0.259 300 E C -0.640 176.063 176.600 0.172 0.000 1.110 300 E CA -0.345 56.169 56.400 0.191 0.000 0.929 300 E CB 1.102 30.913 29.700 0.185 0.000 0.971 300 E HN 0.015 nan 8.360 nan 0.000 0.438 301 L N 3.329 124.642 121.223 0.149 0.000 2.278 301 L HA 0.132 4.473 4.340 0.002 0.000 0.287 301 L C 0.165 177.145 176.870 0.185 0.000 1.072 301 L CA 0.069 54.994 54.840 0.142 0.000 0.819 301 L CB -0.581 41.543 42.059 0.109 0.000 1.176 301 L HN 0.596 nan 8.230 nan 0.000 0.435 302 N N 3.074 121.917 118.700 0.239 0.000 2.740 302 N HA -0.255 4.486 4.740 0.002 0.000 0.248 302 N C -1.166 174.584 175.510 0.400 0.000 1.062 302 N CA 1.059 54.341 53.050 0.386 0.000 0.704 302 N CB -1.118 37.551 38.487 0.304 0.000 0.968 302 N HN 0.577 nan 8.380 nan 0.000 0.547 303 L N 0.950 122.402 121.223 0.381 0.000 2.294 303 L HA 0.509 4.850 4.340 0.002 0.000 0.283 303 L C -0.163 176.873 176.870 0.278 0.000 1.015 303 L CA -0.778 54.213 54.840 0.252 0.000 0.831 303 L CB 0.966 43.146 42.059 0.203 0.000 1.217 303 L HN 0.279 nan 8.230 nan 0.000 0.420 304 N N 3.785 122.473 118.700 -0.020 0.000 2.430 304 N HA 0.106 4.847 4.740 0.002 0.000 0.265 304 N C 0.582 176.090 175.510 -0.003 0.000 1.100 304 N CA -0.206 52.755 53.050 -0.148 0.000 0.961 304 N CB 1.507 39.589 38.487 -0.674 0.000 1.075 304 N HN 0.455 nan 8.380 nan 0.000 0.478 305 V N 2.493 122.458 119.914 0.084 0.000 3.041 305 V HA 0.099 4.220 4.120 0.002 0.000 0.260 305 V C 1.595 177.712 176.094 0.038 0.000 1.105 305 V CA 1.566 63.909 62.300 0.071 0.000 1.125 305 V CB -0.428 31.423 31.823 0.046 0.000 0.730 305 V HN 0.817 nan 8.190 nan 0.000 0.479 306 G N 0.669 109.501 108.800 0.054 0.000 3.820 306 G HA2 0.108 4.070 3.960 0.002 0.000 0.293 306 G HA3 0.108 4.070 3.960 0.002 0.000 0.293 306 G C 1.227 176.145 174.900 0.030 0.000 1.152 306 G CA -0.252 44.896 45.100 0.080 0.000 0.921 306 G HN 0.566 nan 8.290 nan 0.000 0.544 307 R N -0.611 119.865 120.500 -0.041 0.000 2.293 307 R HA 0.023 4.364 4.340 0.002 0.000 0.219 307 R C 0.785 177.094 176.300 0.014 0.000 1.091 307 R CA 0.832 56.869 56.100 -0.105 0.000 1.004 307 R CB -0.077 30.124 30.300 -0.165 0.000 0.865 307 R HN 0.108 nan 8.270 nan 0.000 0.469 308 N N 0.697 119.406 118.700 0.015 0.000 2.236 308 N HA 0.061 4.802 4.740 0.002 0.000 0.196 308 N C -0.402 175.061 175.510 -0.077 0.000 1.114 308 N CA 0.152 53.210 53.050 0.014 0.000 0.859 308 N CB 0.995 39.484 38.487 0.004 0.000 0.982 308 N HN -0.018 nan 8.380 nan 0.000 0.493 309 V N 3.127 122.995 119.914 -0.077 0.000 2.302 309 V HA 0.032 4.153 4.120 0.002 0.000 0.244 309 V C 1.027 176.958 176.094 -0.271 0.000 1.160 309 V CA -0.284 61.940 62.300 -0.126 0.000 1.127 309 V CB -0.913 30.896 31.823 -0.023 0.000 1.253 309 V HN 0.217 nan 8.190 nan 0.000 0.496 310 T N 3.295 117.581 114.554 -0.446 0.000 2.802 310 T HA 0.191 4.543 4.350 0.002 0.000 0.305 310 T C -1.472 173.017 174.700 -0.352 0.000 1.053 310 T CA -1.410 60.286 62.100 -0.674 0.000 1.058 310 T CB 0.872 69.443 68.868 -0.496 0.000 0.988 310 T HN 0.343 nan 8.240 nan 0.000 0.539 311 P HA -0.022 nan 4.420 nan 0.000 0.219 311 P C 1.536 178.705 177.300 -0.219 0.000 1.146 311 P CA 0.308 63.317 63.100 -0.152 0.000 0.808 311 P CB -0.042 31.608 31.700 -0.083 0.000 0.779 312 L N -0.138 120.909 121.223 -0.294 0.000 2.095 312 L HA -0.024 4.317 4.340 0.002 0.000 0.204 312 L C 1.814 178.202 176.870 -0.805 0.000 1.080 312 L CA 1.894 56.448 54.840 -0.478 0.000 0.759 312 L CB -0.858 40.965 42.059 -0.393 0.000 0.914 312 L HN -0.241 nan 8.230 nan 0.000 0.439 313 K N -0.372 119.700 120.400 -0.547 0.000 2.360 313 K HA -0.183 4.138 4.320 0.002 0.000 0.201 313 K C 2.127 178.544 176.600 -0.305 0.000 1.046 313 K CA 1.187 57.236 56.287 -0.396 0.000 0.945 313 K CB -0.138 32.277 32.500 -0.141 0.000 0.750 313 K HN 0.260 nan 8.250 nan 0.000 0.464 314 R N 1.472 121.807 120.500 -0.275 0.000 2.153 314 R HA -0.112 4.229 4.340 0.002 0.000 0.218 314 R C 1.713 177.910 176.300 -0.172 0.000 1.072 314 R CA 1.458 57.447 56.100 -0.185 0.000 0.990 314 R CB -0.216 30.060 30.300 -0.040 0.000 0.889 314 R HN 0.067 nan 8.270 nan 0.000 0.452 315 D N -0.065 120.177 120.400 -0.263 0.000 2.088 315 D HA -0.202 4.439 4.640 0.002 0.000 0.191 315 D C 1.423 177.670 176.300 -0.088 0.000 0.992 315 D CA 1.630 55.502 54.000 -0.214 0.000 0.831 315 D CB -0.216 40.388 40.800 -0.327 0.000 0.973 315 D HN 0.224 nan 8.370 nan 0.000 0.447 316 F N 0.324 120.256 119.950 -0.029 0.000 2.161 316 F HA -0.057 4.472 4.527 0.002 0.000 0.300 316 F C 2.318 178.162 175.800 0.074 0.000 1.089 316 F CA 0.427 58.440 58.000 0.022 0.000 1.282 316 F CB -1.312 37.721 39.000 0.056 0.000 1.010 316 F HN 0.082 nan 8.300 nan 0.000 0.485 317 L N 0.574 121.876 121.223 0.133 0.000 2.017 317 L HA -0.158 4.183 4.340 0.002 0.000 0.208 317 L C 2.594 179.503 176.870 0.064 0.000 1.073 317 L CA 1.763 56.612 54.840 0.014 0.000 0.745 317 L CB -0.797 41.069 42.059 -0.322 0.000 0.894 317 L HN 0.107 nan 8.230 nan 0.000 0.432 318 R N -0.825 119.688 120.500 0.021 0.000 2.075 318 R HA -0.162 4.179 4.340 0.002 0.000 0.232 318 R C 2.565 178.917 176.300 0.086 0.000 1.126 318 R CA 1.314 57.449 56.100 0.058 0.000 0.963 318 R CB -0.307 30.011 30.300 0.031 0.000 0.858 318 R HN 0.329 nan 8.270 nan 0.000 0.435 319 R N -0.507 120.035 120.500 0.070 0.000 2.083 319 R HA -0.178 4.164 4.340 0.002 0.000 0.237 319 R C 1.991 178.292 176.300 0.002 0.000 1.137 319 R CA 1.828 57.936 56.100 0.014 0.000 0.951 319 R CB -0.285 30.005 30.300 -0.015 0.000 0.851 319 R HN 0.465 nan 8.270 nan 0.000 0.434 320 H N 0.007 119.173 119.070 0.161 0.000 2.436 320 H HA -0.011 4.546 4.556 0.002 0.000 0.294 320 H C 2.113 177.686 175.328 0.407 0.000 1.048 320 H CA 0.956 57.148 56.048 0.240 0.000 1.353 320 H CB 0.097 29.944 29.762 0.141 0.000 1.414 320 H HN 0.216 nan 8.280 nan 0.000 0.536 321 L N 0.542 122.037 121.223 0.453 0.000 2.353 321 L HA -0.141 4.201 4.340 0.002 0.000 0.220 321 L C 1.968 178.976 176.870 0.231 0.000 1.133 321 L CA 1.014 56.069 54.840 0.359 0.000 0.798 321 L CB -0.033 42.191 42.059 0.275 0.000 0.922 321 L HN 0.274 nan 8.230 nan 0.000 0.445 322 E N -0.433 119.884 120.200 0.195 0.000 2.099 322 E HA -0.088 4.263 4.350 0.002 0.000 0.191 322 E C 2.080 178.762 176.600 0.136 0.000 0.962 322 E CA 0.319 56.806 56.400 0.146 0.000 0.826 322 E CB 0.194 29.959 29.700 0.107 0.000 0.788 322 E HN 0.287 nan 8.360 nan 0.000 0.461 323 K N 0.806 121.292 120.400 0.143 0.000 2.097 323 K HA -0.089 4.232 4.320 0.002 0.000 0.206 323 K C 2.139 178.840 176.600 0.168 0.000 1.049 323 K CA 1.058 57.428 56.287 0.137 0.000 0.933 323 K CB -0.129 32.445 32.500 0.124 0.000 0.717 323 K HN 0.037 nan 8.250 nan 0.000 0.442 324 A N 1.625 124.588 122.820 0.238 0.000 2.125 324 A HA -0.186 4.135 4.320 0.002 0.000 0.219 324 A C 1.996 179.587 177.584 0.012 0.000 1.156 324 A CA 1.332 53.444 52.037 0.124 0.000 0.671 324 A CB -0.472 18.505 19.000 -0.038 0.000 0.794 324 A HN 0.292 nan 8.150 nan 0.000 0.459 325 R N -0.638 119.899 120.500 0.061 0.000 2.200 325 R HA -0.057 4.285 4.340 0.002 0.000 0.208 325 R C 0.242 176.570 176.300 0.045 0.000 1.033 325 R CA 1.495 57.627 56.100 0.054 0.000 1.000 325 R CB 0.012 30.370 30.300 0.098 0.000 0.906 325 R HN 0.422 nan 8.270 nan 0.000 0.462 326 D N -0.768 119.663 120.400 0.052 0.000 2.449 326 D HA -0.015 4.627 4.640 0.002 0.000 0.210 326 D C 0.848 177.169 176.300 0.035 0.000 1.094 326 D CA 0.743 54.768 54.000 0.042 0.000 0.846 326 D CB 1.050 41.878 40.800 0.046 0.000 1.003 326 D HN 0.297 nan 8.370 nan 0.000 0.504 327 T N -1.842 112.738 114.554 0.044 0.000 3.134 327 T HA 0.482 4.834 4.350 0.002 0.000 0.260 327 T C 1.021 175.729 174.700 0.013 0.000 1.027 327 T CA 0.229 62.353 62.100 0.040 0.000 0.913 327 T CB 0.168 69.082 68.868 0.077 0.000 1.046 327 T HN 0.131 nan 8.240 nan 0.000 0.553 328 A N 1.629 124.443 122.820 -0.011 0.000 2.415 328 A HA -0.111 4.210 4.320 0.002 0.000 0.292 328 A C 0.890 178.425 177.584 -0.081 0.000 1.452 328 A CA 0.659 52.669 52.037 -0.047 0.000 0.750 328 A CB -2.645 16.330 19.000 -0.041 0.000 1.099 328 A HN 1.226 nan 8.150 nan 0.000 0.391 329 L N -1.096 120.044 121.223 -0.139 0.000 3.895 329 L HA -0.285 4.056 4.340 0.002 0.000 0.511 329 L C 1.159 178.078 176.870 0.081 0.000 1.222 329 L CA 0.679 55.388 54.840 -0.218 0.000 0.739 329 L CB -1.372 40.431 42.059 -0.427 0.000 1.425 329 L HN 1.037 nan 8.230 nan 0.000 0.817 330 L N -1.785 119.523 121.223 0.141 0.000 4.496 330 L HA -0.315 4.026 4.340 0.002 0.000 0.419 330 L C 1.601 178.489 176.870 0.029 0.000 1.139 330 L CA 1.268 56.180 54.840 0.121 0.000 0.975 330 L CB -1.828 40.333 42.059 0.169 0.000 2.099 330 L HN 0.838 nan 8.230 nan 0.000 0.818 331 T N -3.926 110.622 114.554 -0.010 0.000 3.023 331 T HA 0.322 4.673 4.350 0.002 0.000 0.249 331 T C 0.562 175.241 174.700 -0.034 0.000 1.050 331 T CA 0.377 62.449 62.100 -0.047 0.000 1.088 331 T CB 0.803 69.614 68.868 -0.095 0.000 0.946 331 T HN 0.194 nan 8.240 nan 0.000 0.480 332 I N 0.000 120.559 120.570 -0.019 0.000 2.984 332 I HA 0.000 4.171 4.170 0.002 0.000 0.288 332 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 332 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494