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 1wno_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLREVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 S N -0.157 115.548 115.700 0.009 0.000 2.546 2 S HA 0.670 5.140 4.470 -0.001 0.000 0.272 2 S C -0.289 174.311 174.600 -0.001 0.000 1.140 2 S CA -0.083 58.119 58.200 0.002 0.000 0.920 2 S CB 1.729 64.933 63.200 0.007 0.000 1.083 2 S HN 1.487 nan 8.310 nan 0.000 0.476 3 S N 1.463 117.150 115.700 -0.020 0.000 2.585 3 S HA 0.780 5.250 4.470 -0.001 0.000 0.273 3 S C 0.453 175.012 174.600 -0.068 0.000 1.339 3 S CA 0.558 58.733 58.200 -0.040 0.000 1.028 3 S CB 0.336 63.505 63.200 -0.053 0.000 0.906 3 S HN 1.216 nan 8.310 nan 0.000 0.528 4 G N 1.799 110.537 108.800 -0.103 0.000 2.321 4 G HA2 0.318 4.278 3.960 -0.001 0.000 0.296 4 G HA3 0.318 4.278 3.960 -0.001 0.000 0.296 4 G C -1.890 172.909 174.900 -0.168 0.000 1.287 4 G CA -0.925 44.076 45.100 -0.165 0.000 0.846 4 G HN 0.657 nan 8.290 nan 0.000 0.508 5 Y N 0.636 120.969 120.300 0.054 0.000 2.336 5 Y HA 0.523 5.073 4.550 -0.001 0.000 0.331 5 Y C 1.436 177.273 175.900 -0.106 0.000 1.211 5 Y CA -0.039 58.061 58.100 -0.000 0.000 1.346 5 Y CB 0.839 39.352 38.460 0.088 0.000 1.271 5 Y HN 0.195 nan 8.280 nan 0.000 0.538 6 R N 0.837 121.319 120.500 -0.030 0.000 2.604 6 R HA 0.472 4.812 4.340 -0.001 0.000 0.287 6 R C -0.855 175.307 176.300 -0.230 0.000 0.970 6 R CA -0.890 55.096 56.100 -0.190 0.000 0.946 6 R CB 1.788 31.874 30.300 -0.356 0.000 1.127 6 R HN 0.483 nan 8.270 nan 0.000 0.473 7 S N 2.062 117.587 115.700 -0.292 0.000 2.622 7 S HA 0.326 4.795 4.470 -0.001 0.000 0.283 7 S C -0.774 173.883 174.600 0.096 0.000 1.197 7 S CA -0.624 57.509 58.200 -0.111 0.000 1.146 7 S CB 0.526 63.543 63.200 -0.305 0.000 1.007 7 S HN 0.320 nan 8.310 nan 0.000 0.478 8 V N 4.900 124.891 119.914 0.129 0.000 2.483 8 V HA 0.747 4.866 4.120 -0.001 0.000 0.295 8 V C -0.079 176.214 176.094 0.332 0.000 1.035 8 V CA -0.649 61.772 62.300 0.201 0.000 0.896 8 V CB 1.561 33.455 31.823 0.117 0.000 0.986 8 V HN 0.569 nan 8.190 nan 0.000 0.447 9 V N 4.827 124.924 119.914 0.306 0.000 2.888 9 V HA 0.564 4.684 4.120 -0.001 0.000 0.309 9 V C -1.641 174.618 176.094 0.275 0.000 1.114 9 V CA -0.568 61.965 62.300 0.387 0.000 0.940 9 V CB 2.384 34.443 31.823 0.394 0.000 1.021 9 V HN 0.752 nan 8.190 nan 0.000 0.426 10 Y N 5.018 125.494 120.300 0.295 0.000 2.308 10 Y HA 0.528 5.078 4.550 -0.001 0.000 0.329 10 Y C -0.332 175.618 175.900 0.083 0.000 1.111 10 Y CA -0.044 58.185 58.100 0.215 0.000 1.179 10 Y CB 1.545 40.221 38.460 0.361 0.000 1.201 10 Y HN 0.617 nan 8.280 nan 0.000 0.483 11 F N 4.815 124.801 119.950 0.060 0.000 2.445 11 F HA 0.516 5.043 4.527 -0.001 0.000 0.348 11 F C -0.805 174.785 175.800 -0.350 0.000 1.125 11 F CA -1.340 56.617 58.000 -0.073 0.000 0.983 11 F CB 0.568 39.599 39.000 0.052 0.000 1.198 11 F HN 0.230 nan 8.300 nan 0.000 0.436 12 V N 4.174 123.489 119.914 -1.000 0.000 2.461 12 V HA 0.249 4.369 4.120 -0.001 0.000 0.275 12 V C 0.888 176.294 176.094 -1.148 0.000 1.047 12 V CA -0.402 61.091 62.300 -1.345 0.000 0.955 12 V CB 0.949 31.367 31.823 -2.341 0.000 0.988 12 V HN 0.848 nan 8.190 nan 0.000 0.471 13 N N 4.326 122.613 118.700 -0.687 0.000 2.430 13 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 13 N C 1.062 176.559 175.510 -0.021 0.000 1.032 13 N CA 1.935 54.887 53.050 -0.164 0.000 0.893 13 N CB -0.724 37.768 38.487 0.009 0.000 0.957 13 N HN 0.983 nan 8.380 nan 0.000 0.442 14 W N -1.367 119.915 121.300 -0.031 0.000 3.256 14 W HA 0.607 5.267 4.660 -0.001 0.000 0.269 14 W C 1.630 178.104 176.519 -0.075 0.000 1.310 14 W CA -0.215 57.201 57.345 0.119 0.000 1.673 14 W CB -0.428 29.109 29.460 0.128 0.000 1.115 14 W HN 0.112 nan 8.180 nan 0.000 0.686 15 A N 2.336 124.853 122.820 -0.505 0.000 2.121 15 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 15 A C 1.941 179.381 177.584 -0.240 0.000 1.154 15 A CA 1.492 53.236 52.037 -0.489 0.000 0.679 15 A CB -1.068 17.454 19.000 -0.798 0.000 0.795 15 A HN 0.697 nan 8.150 nan 0.000 0.458 16 I N -4.522 115.903 120.570 -0.242 0.000 3.176 16 I HA -0.013 4.156 4.170 -0.001 0.000 0.275 16 I C 1.520 177.483 176.117 -0.256 0.000 1.298 16 I CA 0.473 61.649 61.300 -0.207 0.000 1.445 16 I CB -0.307 37.554 38.000 -0.233 0.000 1.075 16 I HN 0.225 nan 8.210 nan 0.000 0.482 17 Y N 1.964 122.314 120.300 0.082 0.000 3.255 17 Y HA 0.427 4.977 4.550 -0.001 0.000 0.254 17 Y C 2.630 178.547 175.900 0.029 0.000 0.887 17 Y CA 0.843 58.995 58.100 0.086 0.000 1.161 17 Y CB -1.303 37.219 38.460 0.103 0.000 1.152 17 Y HN -0.111 nan 8.280 nan 0.000 0.513 18 G N 0.068 108.987 108.800 0.199 0.000 2.469 18 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.220 18 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.220 18 G C 1.518 176.408 174.900 -0.018 0.000 1.136 18 G CA 1.021 46.197 45.100 0.126 0.000 0.759 18 G HN 0.334 nan 8.290 nan 0.000 0.562 19 R N -0.309 119.974 120.500 -0.362 0.000 2.280 19 R HA 0.006 4.345 4.340 -0.001 0.000 0.207 19 R C 1.107 177.405 176.300 -0.004 0.000 1.043 19 R CA 0.429 56.336 56.100 -0.321 0.000 1.006 19 R CB -0.222 29.754 30.300 -0.539 0.000 0.885 19 R HN 0.372 nan 8.270 nan 0.000 0.467 20 N N 1.091 119.812 118.700 0.035 0.000 2.699 20 N HA -0.263 4.477 4.740 -0.001 0.000 0.256 20 N C -1.429 174.157 175.510 0.127 0.000 0.993 20 N CA 0.709 53.811 53.050 0.087 0.000 0.759 20 N CB -1.157 37.401 38.487 0.118 0.000 0.906 20 N HN 0.423 nan 8.380 nan 0.000 0.541 21 H N 0.342 119.397 119.070 -0.025 0.000 2.589 21 H HA 0.656 5.212 4.556 -0.001 0.000 0.335 21 H C -0.658 174.763 175.328 0.156 0.000 1.019 21 H CA -0.704 55.350 56.048 0.010 0.000 1.213 21 H CB 0.641 30.326 29.762 -0.129 0.000 1.472 21 H HN 0.373 nan 8.280 nan 0.000 0.508 22 N N 5.120 123.738 118.700 -0.137 0.000 2.328 22 N HA 0.246 4.986 4.740 -0.001 0.000 0.299 22 N C -2.080 173.302 175.510 -0.213 0.000 1.179 22 N CA -1.805 51.260 53.050 0.025 0.000 0.793 22 N CB 1.966 40.546 38.487 0.155 0.000 1.366 22 N HN 0.361 nan 8.380 nan 0.000 0.493 23 P HA -0.306 nan 4.420 nan 0.000 0.218 23 P C 1.094 178.179 177.300 -0.359 0.000 1.154 23 P CA 1.317 64.004 63.100 -0.687 0.000 0.872 23 P CB 0.243 31.463 31.700 -0.800 0.000 0.790 24 Q N -0.264 119.360 119.800 -0.293 0.000 2.364 24 Q HA -0.194 4.146 4.340 -0.001 0.000 0.209 24 Q C 0.871 176.809 176.000 -0.103 0.000 0.977 24 Q CA 1.386 57.081 55.803 -0.181 0.000 0.885 24 Q CB -0.611 28.037 28.738 -0.151 0.000 0.941 24 Q HN 0.279 nan 8.270 nan 0.000 0.464 25 D N 0.313 120.650 120.400 -0.105 0.000 2.347 25 D HA 0.030 4.669 4.640 -0.001 0.000 0.215 25 D C 0.490 176.823 176.300 0.054 0.000 0.976 25 D CA 0.185 54.177 54.000 -0.014 0.000 0.884 25 D CB 0.081 40.882 40.800 0.002 0.000 0.915 25 D HN 0.273 nan 8.370 nan 0.000 0.526 26 L N 2.181 123.416 121.223 0.019 0.000 2.461 26 L HA 0.098 4.437 4.340 -0.001 0.000 0.272 26 L C -1.693 175.203 176.870 0.044 0.000 1.197 26 L CA -1.106 53.782 54.840 0.081 0.000 0.836 26 L CB 0.082 42.172 42.059 0.053 0.000 1.105 26 L HN -0.155 nan 8.230 nan 0.000 0.477 27 P HA 0.046 nan 4.420 nan 0.000 0.225 27 P C 0.884 178.211 177.300 0.046 0.000 1.830 27 P CA -0.290 62.831 63.100 0.036 0.000 1.051 27 P CB 0.462 32.175 31.700 0.021 0.000 1.929 28 V N 0.347 120.276 119.914 0.026 0.000 2.469 28 V HA -0.254 3.866 4.120 -0.001 0.000 0.251 28 V C 2.376 178.503 176.094 0.056 0.000 1.064 28 V CA 2.328 64.643 62.300 0.024 0.000 1.066 28 V CB -2.143 29.670 31.823 -0.017 0.000 0.667 28 V HN 0.309 nan 8.190 nan 0.000 0.461 29 E N 0.578 120.810 120.200 0.054 0.000 2.338 29 E HA -0.086 4.264 4.350 -0.001 0.000 0.197 29 E C 2.136 178.829 176.600 0.154 0.000 1.007 29 E CA 1.243 57.686 56.400 0.071 0.000 0.849 29 E CB -0.540 29.178 29.700 0.031 0.000 0.774 29 E HN 0.802 nan 8.360 nan 0.000 0.506 30 R N -1.209 119.407 120.500 0.193 0.000 2.586 30 R HA 0.435 4.775 4.340 -0.001 0.000 0.336 30 R C -0.433 176.113 176.300 0.410 0.000 1.060 30 R CA -0.144 56.172 56.100 0.359 0.000 1.079 30 R CB 0.236 30.658 30.300 0.203 0.000 1.317 30 R HN 0.263 nan 8.270 nan 0.000 0.568 31 L N -1.160 120.213 121.223 0.250 0.000 2.350 31 L HA 0.413 4.753 4.340 -0.001 0.000 0.260 31 L C 1.032 177.868 176.870 -0.055 0.000 1.015 31 L CA -0.486 54.393 54.840 0.065 0.000 0.821 31 L CB 2.389 44.501 42.059 0.088 0.000 1.370 31 L HN 0.001 nan 8.230 nan 0.000 0.416 32 T N -4.636 109.801 114.554 -0.194 0.000 2.954 32 T HA 0.291 4.641 4.350 -0.001 0.000 0.252 32 T C 0.313 174.680 174.700 -0.555 0.000 0.983 32 T CA 0.062 61.956 62.100 -0.344 0.000 0.941 32 T CB 0.149 68.764 68.868 -0.421 0.000 1.141 32 T HN 0.463 nan 8.240 nan 0.000 0.500 33 H N 0.096 119.170 119.070 0.007 0.000 2.954 33 H HA 0.635 5.190 4.556 -0.001 0.000 0.361 33 H C -1.657 173.717 175.328 0.078 0.000 1.122 33 H CA -0.592 55.497 56.048 0.069 0.000 1.217 33 H CB 2.492 32.336 29.762 0.137 0.000 1.776 33 H HN 0.019 nan 8.280 nan 0.000 0.533 34 V N 4.401 124.424 119.914 0.182 0.000 2.487 34 V HA 0.274 4.393 4.120 -0.001 0.000 0.298 34 V C -0.002 176.164 176.094 0.121 0.000 1.028 34 V CA -0.686 61.702 62.300 0.147 0.000 0.860 34 V CB 2.154 34.044 31.823 0.112 0.000 0.991 34 V HN 0.484 nan 8.190 nan 0.000 0.427 35 L N 5.036 126.286 121.223 0.045 0.000 2.264 35 L HA 0.415 4.755 4.340 -0.001 0.000 0.287 35 L C -0.759 176.167 176.870 0.094 0.000 1.039 35 L CA -0.641 54.168 54.840 -0.051 0.000 0.829 35 L CB 0.658 42.441 42.059 -0.461 0.000 1.211 35 L HN 0.615 nan 8.230 nan 0.000 0.427 36 Y N 3.730 124.029 120.300 -0.002 0.000 2.624 36 Y HA 0.349 4.898 4.550 -0.001 0.000 0.354 36 Y C 0.488 176.393 175.900 0.008 0.000 1.051 36 Y CA -0.770 57.363 58.100 0.055 0.000 1.377 36 Y CB 0.437 38.943 38.460 0.078 0.000 1.168 36 Y HN 0.596 nan 8.280 nan 0.000 0.525 37 A N 6.389 128.977 122.820 -0.387 0.000 2.309 37 A HA 0.621 4.941 4.320 -0.001 0.000 0.298 37 A C -0.751 176.593 177.584 -0.399 0.000 1.165 37 A CA -0.602 51.089 52.037 -0.577 0.000 0.821 37 A CB -0.381 17.601 19.000 -1.697 0.000 1.102 37 A HN 0.786 nan 8.150 nan 0.000 0.500 38 F N -1.072 118.951 119.950 0.121 0.000 1.948 38 F HA -0.047 4.480 4.527 -0.001 0.000 0.272 38 F C 0.736 176.667 175.800 0.218 0.000 1.054 38 F CA 0.479 58.615 58.000 0.226 0.000 0.916 38 F CB -1.385 37.815 39.000 0.332 0.000 1.415 38 F HN 0.985 nan 8.300 nan 0.000 0.736 39 A N 2.942 125.949 122.820 0.312 0.000 2.295 39 A HA 0.715 5.035 4.320 -0.001 0.000 0.318 39 A C -0.120 177.356 177.584 -0.181 0.000 1.134 39 A CA -0.329 51.718 52.037 0.015 0.000 0.827 39 A CB 1.115 20.093 19.000 -0.038 0.000 1.136 39 A HN 0.895 nan 8.150 nan 0.000 0.493 40 N N -0.477 117.788 118.700 -0.725 0.000 2.592 40 N HA 0.698 5.437 4.740 -0.001 0.000 0.292 40 N C -1.424 173.550 175.510 -0.894 0.000 1.260 40 N CA -0.619 51.821 53.050 -1.017 0.000 0.910 40 N CB 1.540 39.096 38.487 -1.552 0.000 1.257 40 N HN 0.370 nan 8.380 nan 0.000 0.569 41 V N 1.575 121.105 119.914 -0.641 0.000 2.709 41 V HA 0.443 4.562 4.120 -0.001 0.000 0.308 41 V C -0.507 175.505 176.094 -0.137 0.000 1.062 41 V CA -0.906 61.177 62.300 -0.362 0.000 0.901 41 V CB 1.609 33.178 31.823 -0.424 0.000 1.003 41 V HN 0.641 nan 8.190 nan 0.000 0.425 42 R N 4.371 124.893 120.500 0.037 0.000 2.296 42 R HA 0.249 4.589 4.340 -0.001 0.000 0.323 42 R C -1.890 174.384 176.300 -0.044 0.000 1.067 42 R CA -2.028 54.088 56.100 0.027 0.000 0.946 42 R CB 1.098 31.407 30.300 0.015 0.000 0.991 42 R HN 0.439 nan 8.270 nan 0.000 0.448 43 P HA -0.140 nan 4.420 nan 0.000 0.216 43 P C 0.464 177.736 177.300 -0.048 0.000 1.150 43 P CA 1.275 64.323 63.100 -0.086 0.000 0.837 43 P CB 0.342 31.989 31.700 -0.088 0.000 0.786 44 E N -1.634 118.545 120.200 -0.036 0.000 2.371 44 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 44 E C 1.325 177.919 176.600 -0.010 0.000 1.012 44 E CA 1.488 57.874 56.400 -0.022 0.000 0.860 44 E CB -0.154 29.531 29.700 -0.026 0.000 0.811 44 E HN 0.400 nan 8.360 nan 0.000 0.502 45 T N -5.003 109.549 114.554 -0.004 0.000 2.969 45 T HA 0.297 4.646 4.350 -0.001 0.000 0.258 45 T C 1.502 176.227 174.700 0.042 0.000 0.962 45 T CA 0.421 62.528 62.100 0.012 0.000 0.903 45 T CB 1.011 69.879 68.868 0.000 0.000 1.177 45 T HN 0.167 nan 8.240 nan 0.000 0.511 46 G N 1.688 110.518 108.800 0.050 0.000 2.179 46 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 46 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 46 G C -0.148 174.810 174.900 0.097 0.000 0.977 46 G CA 0.295 45.474 45.100 0.131 0.000 0.641 46 G HN 0.905 nan 8.290 nan 0.000 0.533 47 E N 0.500 120.718 120.200 0.030 0.000 2.376 47 E HA 0.386 4.736 4.350 -0.001 0.000 0.266 47 E C 0.250 176.823 176.600 -0.046 0.000 1.009 47 E CA -0.358 56.037 56.400 -0.008 0.000 0.902 47 E CB 0.641 30.352 29.700 0.017 0.000 0.972 47 E HN 0.149 nan 8.360 nan 0.000 0.439 48 V N 6.359 126.155 119.914 -0.196 0.000 2.439 48 V HA 0.297 4.417 4.120 -0.001 0.000 0.282 48 V C -0.629 175.434 176.094 -0.052 0.000 1.039 48 V CA -0.308 61.809 62.300 -0.305 0.000 0.913 48 V CB 0.232 31.720 31.823 -0.558 0.000 0.983 48 V HN 0.598 nan 8.190 nan 0.000 0.460 49 Y N 2.997 123.209 120.300 -0.148 0.000 2.562 49 Y HA 0.774 5.324 4.550 -0.001 0.000 0.345 49 Y C -0.615 175.280 175.900 -0.008 0.000 1.045 49 Y CA -1.821 56.240 58.100 -0.065 0.000 1.028 49 Y CB 1.263 39.683 38.460 -0.067 0.000 1.297 49 Y HN 0.348 nan 8.280 nan 0.000 0.463 50 M N 2.287 122.001 119.600 0.189 0.000 2.238 50 M HA 0.147 4.626 4.480 -0.001 0.000 0.347 50 M C 0.980 177.418 176.300 0.231 0.000 1.173 50 M CA 0.410 55.822 55.300 0.187 0.000 1.147 50 M CB 0.837 33.579 32.600 0.235 0.000 1.547 50 M HN 1.010 nan 8.290 nan 0.000 0.455 51 T N -3.086 111.590 114.554 0.203 0.000 3.060 51 T HA 0.105 4.455 4.350 -0.001 0.000 0.249 51 T C 0.209 175.085 174.700 0.293 0.000 1.079 51 T CA 0.045 62.287 62.100 0.237 0.000 1.013 51 T CB 0.210 69.220 68.868 0.238 0.000 0.975 51 T HN 0.593 nan 8.240 nan 0.000 0.518 52 D N 1.461 122.049 120.400 0.315 0.000 2.381 52 D HA 0.214 4.854 4.640 -0.001 0.000 0.245 52 D C 1.232 177.736 176.300 0.340 0.000 1.297 52 D CA 0.094 54.305 54.000 0.352 0.000 0.931 52 D CB 1.385 42.443 40.800 0.429 0.000 1.334 52 D HN 0.187 nan 8.370 nan 0.000 0.535 53 S N 2.707 118.590 115.700 0.304 0.000 2.402 53 S HA -0.181 4.289 4.470 -0.001 0.000 0.233 53 S C 1.890 176.675 174.600 0.309 0.000 1.030 53 S CA 0.455 58.817 58.200 0.270 0.000 1.003 53 S CB -0.592 62.755 63.200 0.245 0.000 0.813 53 S HN 0.728 nan 8.310 nan 0.000 0.477 54 W N 2.389 123.814 121.300 0.209 0.000 2.380 54 W HA -0.044 4.616 4.660 -0.001 0.000 0.317 54 W C 2.521 179.174 176.519 0.223 0.000 1.196 54 W CA 1.311 58.787 57.345 0.219 0.000 1.307 54 W CB -0.618 28.993 29.460 0.252 0.000 1.157 54 W HN 0.454 nan 8.180 nan 0.000 0.483 55 A N 0.816 123.761 122.820 0.209 0.000 1.930 55 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 55 A C 1.634 179.277 177.584 0.098 0.000 1.175 55 A CA 2.014 54.089 52.037 0.063 0.000 0.627 55 A CB -0.922 18.232 19.000 0.257 0.000 0.815 55 A HN 0.305 nan 8.150 nan 0.000 0.443 56 D N -0.082 120.431 120.400 0.188 0.000 2.110 56 D HA -0.058 4.582 4.640 -0.001 0.000 0.202 56 D C 1.816 178.091 176.300 -0.042 0.000 0.975 56 D CA 1.919 56.017 54.000 0.163 0.000 0.839 56 D CB -0.236 40.722 40.800 0.263 0.000 0.996 56 D HN 0.706 nan 8.370 nan 0.000 0.464 57 I N -2.415 118.127 120.570 -0.046 0.000 4.526 57 I HA 0.255 4.425 4.170 -0.001 0.000 0.330 57 I C 1.287 177.336 176.117 -0.114 0.000 1.323 57 I CA -0.107 61.098 61.300 -0.158 0.000 1.218 57 I CB 0.281 38.167 38.000 -0.189 0.000 1.233 57 I HN -0.164 nan 8.210 nan 0.000 0.430 58 E N 2.125 122.295 120.200 -0.051 0.000 2.465 58 E HA 0.153 4.503 4.350 -0.001 0.000 0.209 58 E C 0.758 177.232 176.600 -0.211 0.000 0.951 58 E CA -0.471 55.944 56.400 0.026 0.000 0.997 58 E CB 0.178 30.026 29.700 0.247 0.000 1.025 58 E HN 0.326 nan 8.360 nan 0.000 0.500 59 K N 1.702 121.648 120.400 -0.757 0.000 2.484 59 K HA -0.026 4.294 4.320 -0.001 0.000 0.280 59 K C -1.077 175.226 176.600 -0.494 0.000 1.013 59 K CA 0.063 55.579 56.287 -1.285 0.000 1.029 59 K CB 0.319 31.975 32.500 -1.407 0.000 0.902 59 K HN 0.048 nan 8.250 nan 0.000 0.481 60 H N 3.205 121.954 119.070 -0.536 0.000 2.640 60 H HA 0.170 4.726 4.556 -0.000 0.000 0.297 60 H C -0.901 174.245 175.328 -0.302 0.000 1.073 60 H CA -0.149 55.596 56.048 -0.504 0.000 1.305 60 H CB 0.131 29.386 29.762 -0.845 0.000 1.404 60 H HN 0.408 nan 8.280 nan 0.000 0.459 61 Y N 3.382 123.557 120.300 -0.207 0.000 2.334 61 Y HA 0.227 4.777 4.550 -0.001 0.000 0.325 61 Y C -1.702 174.153 175.900 -0.074 0.000 1.308 61 Y CA -2.433 55.598 58.100 -0.114 0.000 1.389 61 Y CB 0.277 38.653 38.460 -0.140 0.000 1.328 61 Y HN 0.567 nan 8.280 nan 0.000 0.532 62 P HA 0.087 nan 4.420 nan 0.000 0.261 62 P C 0.408 177.738 177.300 0.050 0.000 1.183 62 P CA 1.828 64.973 63.100 0.075 0.000 0.761 62 P CB 0.275 32.020 31.700 0.074 0.000 0.785 63 G N 2.300 111.118 108.800 0.029 0.000 2.213 63 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.226 63 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.226 63 G C -0.188 174.692 174.900 -0.033 0.000 0.992 63 G CA -0.446 44.658 45.100 0.008 0.000 0.632 63 G HN 0.493 nan 8.290 nan 0.000 0.511 64 D N 1.416 121.755 120.400 -0.102 0.000 2.317 64 D HA 0.496 5.135 4.640 -0.001 0.000 0.252 64 D C 0.477 176.570 176.300 -0.344 0.000 1.174 64 D CA 0.474 54.289 54.000 -0.309 0.000 0.866 64 D CB 1.523 41.937 40.800 -0.645 0.000 1.127 64 D HN 0.195 nan 8.370 nan 0.000 0.467 65 S N 2.185 117.740 115.700 -0.242 0.000 2.549 65 S HA 0.070 4.539 4.470 -0.001 0.000 0.279 65 S C 0.520 175.022 174.600 -0.165 0.000 1.321 65 S CA -0.360 57.780 58.200 -0.100 0.000 1.054 65 S CB 0.456 63.674 63.200 0.030 0.000 0.899 65 S HN 0.534 nan 8.310 nan 0.000 0.497 66 W N 2.020 123.336 121.300 0.027 0.000 3.013 66 W HA 0.140 4.800 4.660 -0.000 0.000 0.280 66 W C 2.310 178.840 176.519 0.019 0.000 1.249 66 W CA 0.248 57.580 57.345 -0.022 0.000 1.577 66 W CB 0.142 29.539 29.460 -0.106 0.000 1.057 66 W HN 0.863 nan 8.180 nan 0.000 0.613 67 S N -1.447 114.395 115.700 0.236 0.000 2.502 67 S HA 0.001 4.470 4.470 -0.001 0.000 0.215 67 S C 0.397 175.079 174.600 0.135 0.000 1.009 67 S CA -0.116 58.182 58.200 0.164 0.000 0.908 67 S CB -0.268 63.006 63.200 0.123 0.000 0.801 67 S HN 0.036 nan 8.310 nan 0.000 0.505 68 D N 2.800 123.281 120.400 0.135 0.000 2.533 68 D HA 0.126 4.765 4.640 -0.001 0.000 0.236 68 D C 0.098 176.476 176.300 0.130 0.000 1.137 68 D CA 0.793 54.867 54.000 0.124 0.000 0.867 68 D CB 0.775 41.661 40.800 0.144 0.000 1.170 68 D HN 0.197 nan 8.370 nan 0.000 0.474 69 T N 1.976 116.587 114.554 0.095 0.000 2.899 69 T HA 0.638 4.987 4.350 -0.001 0.000 0.284 69 T C 0.214 174.957 174.700 0.071 0.000 1.004 69 T CA 0.670 62.820 62.100 0.083 0.000 1.043 69 T CB 0.297 69.202 68.868 0.061 0.000 1.013 69 T HN 0.846 nan 8.240 nan 0.000 0.518 70 G N 2.619 111.458 108.800 0.065 0.000 2.525 70 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.685 70 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.685 70 G C -0.777 174.158 174.900 0.058 0.000 1.290 70 G CA -0.549 44.579 45.100 0.046 0.000 0.915 70 G HN 0.926 nan 8.290 nan 0.000 0.548 71 N N 1.379 120.103 118.700 0.039 0.000 2.521 71 N HA 0.388 5.128 4.740 -0.001 0.000 0.236 71 N C -0.359 175.212 175.510 0.103 0.000 1.067 71 N CA -0.421 52.669 53.050 0.067 0.000 0.939 71 N CB -0.033 38.455 38.487 0.003 0.000 1.201 71 N HN 0.559 nan 8.380 nan 0.000 0.511 72 N N 1.286 120.010 118.700 0.040 0.000 2.335 72 N HA 0.318 5.058 4.740 -0.001 0.000 0.304 72 N C -1.270 173.899 175.510 -0.568 0.000 1.135 72 N CA -0.561 52.343 53.050 -0.242 0.000 0.817 72 N CB 2.384 40.606 38.487 -0.442 0.000 1.294 72 N HN 0.143 nan 8.380 nan 0.000 0.497 73 V N 1.994 121.353 119.914 -0.924 0.000 2.483 73 V HA 0.516 4.636 4.120 -0.001 0.000 0.295 73 V C -1.161 174.268 176.094 -1.109 0.000 1.035 73 V CA -0.076 61.565 62.300 -1.099 0.000 0.896 73 V CB 0.462 31.487 31.823 -1.330 0.000 0.986 73 V HN 0.650 nan 8.190 nan 0.000 0.447 74 Y N 4.083 124.096 120.300 -0.478 0.000 3.334 74 Y HA 0.795 5.345 4.550 -0.001 0.000 0.288 74 Y C 1.304 176.973 175.900 -0.385 0.000 1.847 74 Y CA 0.170 57.989 58.100 -0.468 0.000 0.836 74 Y CB 0.041 38.101 38.460 -0.667 0.000 1.351 74 Y HN 0.954 nan 8.280 nan 0.000 0.673 75 G N 0.145 108.883 108.800 -0.103 0.000 2.633 75 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.263 75 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.263 75 G C 0.703 175.494 174.900 -0.181 0.000 1.310 75 G CA -0.123 44.921 45.100 -0.094 0.000 0.914 75 G HN 0.823 nan 8.290 nan 0.000 0.569 76 C N 0.077 119.269 119.300 -0.179 0.000 2.432 76 C HA 0.011 4.471 4.460 -0.001 0.000 0.282 76 C C 2.972 177.643 174.990 -0.531 0.000 1.388 76 C CA 1.003 59.797 59.018 -0.373 0.000 1.777 76 C CB -1.409 26.236 27.740 -0.159 0.000 1.882 76 C HN 0.515 nan 8.230 nan 0.000 0.520 77 I N 1.613 121.888 120.570 -0.491 0.000 2.179 77 I HA -0.163 4.007 4.170 -0.001 0.000 0.242 77 I C 2.554 178.392 176.117 -0.465 0.000 1.088 77 I CA 1.610 62.583 61.300 -0.546 0.000 1.357 77 I CB -1.285 36.399 38.000 -0.526 0.000 1.051 77 I HN 0.427 nan 8.210 nan 0.000 0.409 78 K N 0.420 120.565 120.400 -0.426 0.000 2.057 78 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 78 K C 2.092 178.513 176.600 -0.298 0.000 1.049 78 K CA 1.137 57.216 56.287 -0.347 0.000 0.931 78 K CB 0.095 32.396 32.500 -0.332 0.000 0.714 78 K HN 0.234 nan 8.250 nan 0.000 0.440 79 Q N 0.737 120.284 119.800 -0.421 0.000 2.096 79 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 79 Q C 2.267 178.036 176.000 -0.385 0.000 0.982 79 Q CA 1.359 56.878 55.803 -0.473 0.000 0.850 79 Q CB -0.246 28.050 28.738 -0.736 0.000 0.901 79 Q HN 0.401 nan 8.270 nan 0.000 0.422 80 L N -0.874 120.109 121.223 -0.400 0.000 2.056 80 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 80 L C 2.404 179.132 176.870 -0.236 0.000 1.078 80 L CA 1.145 55.789 54.840 -0.327 0.000 0.749 80 L CB -0.597 41.255 42.059 -0.346 0.000 0.901 80 L HN 0.156 nan 8.230 nan 0.000 0.433 81 Y N 0.742 120.841 120.300 -0.334 0.000 2.165 81 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 81 Y C 2.344 178.123 175.900 -0.201 0.000 1.155 81 Y CA 1.503 59.439 58.100 -0.273 0.000 1.164 81 Y CB -0.152 38.118 38.460 -0.316 0.000 0.978 81 Y HN 0.003 nan 8.280 nan 0.000 0.513 82 L N -0.599 120.534 121.223 -0.150 0.000 2.046 82 L HA -0.275 4.064 4.340 -0.001 0.000 0.208 82 L C 2.411 179.149 176.870 -0.221 0.000 1.077 82 L CA 1.365 56.102 54.840 -0.172 0.000 0.747 82 L CB -0.729 41.249 42.059 -0.135 0.000 0.896 82 L HN 0.290 nan 8.230 nan 0.000 0.432 83 L N -0.397 120.694 121.223 -0.220 0.000 2.131 83 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 83 L C 2.544 179.297 176.870 -0.194 0.000 1.092 83 L CA 1.321 56.049 54.840 -0.187 0.000 0.759 83 L CB -0.531 41.420 42.059 -0.181 0.000 0.903 83 L HN 0.249 nan 8.230 nan 0.000 0.435 84 K N 0.222 120.464 120.400 -0.264 0.000 2.148 84 K HA -0.141 4.179 4.320 -0.001 0.000 0.204 84 K C 2.074 178.508 176.600 -0.278 0.000 1.050 84 K CA 1.054 57.179 56.287 -0.269 0.000 0.942 84 K CB 0.034 32.329 32.500 -0.343 0.000 0.724 84 K HN 0.295 nan 8.250 nan 0.000 0.446 85 K N 0.582 120.781 120.400 -0.336 0.000 2.155 85 K HA -0.139 4.180 4.320 -0.001 0.000 0.203 85 K C 2.204 178.716 176.600 -0.147 0.000 1.052 85 K CA 0.867 57.007 56.287 -0.245 0.000 0.948 85 K CB 0.091 32.452 32.500 -0.231 0.000 0.728 85 K HN 0.180 nan 8.250 nan 0.000 0.448 86 Q N 0.982 120.699 119.800 -0.139 0.000 2.020 86 Q HA -0.108 4.232 4.340 -0.001 0.000 0.198 86 Q C 0.230 176.184 176.000 -0.076 0.000 0.974 86 Q CA 1.107 56.853 55.803 -0.094 0.000 0.829 86 Q CB 0.240 28.923 28.738 -0.091 0.000 0.894 86 Q HN 0.029 nan 8.270 nan 0.000 0.433 87 N N 0.138 118.789 118.700 -0.081 0.000 2.564 87 N HA 0.097 4.837 4.740 -0.001 0.000 0.248 87 N C -0.292 175.178 175.510 -0.067 0.000 0.986 87 N CA -0.193 52.824 53.050 -0.056 0.000 0.921 87 N CB 0.736 39.201 38.487 -0.036 0.000 1.136 87 N HN 0.082 nan 8.380 nan 0.000 0.509 88 R N 1.927 122.392 120.500 -0.058 0.000 2.341 88 R HA -0.032 4.308 4.340 -0.001 0.000 0.213 88 R C 0.427 176.697 176.300 -0.051 0.000 1.082 88 R CA 0.441 56.505 56.100 -0.060 0.000 1.017 88 R CB -0.623 29.649 30.300 -0.047 0.000 0.860 88 R HN 0.539 nan 8.270 nan 0.000 0.473 89 N N 0.064 118.740 118.700 -0.039 0.000 2.230 89 N HA 0.012 4.752 4.740 -0.001 0.000 0.202 89 N C -0.805 174.654 175.510 -0.086 0.000 1.119 89 N CA -0.082 52.944 53.050 -0.040 0.000 0.851 89 N CB 0.291 38.783 38.487 0.010 0.000 0.990 89 N HN -0.035 nan 8.380 nan 0.000 0.497 90 L N 1.093 122.265 121.223 -0.084 0.000 2.257 90 L HA 0.454 4.794 4.340 -0.001 0.000 0.290 90 L C -0.702 176.109 176.870 -0.097 0.000 1.044 90 L CA -0.313 54.466 54.840 -0.102 0.000 0.810 90 L CB 0.679 42.695 42.059 -0.071 0.000 1.193 90 L HN -0.137 nan 8.230 nan 0.000 0.425 91 K N 3.240 123.567 120.400 -0.121 0.000 2.164 91 K HA 0.714 5.034 4.320 -0.001 0.000 0.258 91 K C -1.302 175.349 176.600 0.084 0.000 0.951 91 K CA -0.545 55.738 56.287 -0.007 0.000 0.844 91 K CB 2.079 34.601 32.500 0.036 0.000 1.099 91 K HN 0.386 nan 8.250 nan 0.000 0.435 92 V N 4.504 124.502 119.914 0.139 0.000 2.444 92 V HA 0.401 4.521 4.120 -0.001 0.000 0.294 92 V C -0.945 175.318 176.094 0.281 0.000 1.022 92 V CA -0.919 61.499 62.300 0.197 0.000 0.850 92 V CB 1.054 32.987 31.823 0.183 0.000 0.992 92 V HN 0.505 nan 8.190 nan 0.000 0.426 93 L N 4.809 126.122 121.223 0.151 0.000 2.330 93 L HA 0.602 4.941 4.340 -0.001 0.000 0.271 93 L C -0.421 176.267 176.870 -0.304 0.000 1.013 93 L CA -0.556 54.276 54.840 -0.014 0.000 0.816 93 L CB 1.665 43.721 42.059 -0.005 0.000 1.287 93 L HN 0.545 nan 8.230 nan 0.000 0.435 94 L N 1.285 122.097 121.223 -0.685 0.000 2.290 94 L HA 0.488 4.828 4.340 -0.001 0.000 0.284 94 L C 0.138 176.885 176.870 -0.205 0.000 1.078 94 L CA 0.543 54.934 54.840 -0.748 0.000 0.815 94 L CB 1.187 42.631 42.059 -1.025 0.000 1.162 94 L HN 0.590 nan 8.230 nan 0.000 0.435 95 S N 5.714 121.401 115.700 -0.022 0.000 2.457 95 S HA 0.639 5.109 4.470 -0.001 0.000 0.289 95 S C -0.322 174.477 174.600 0.332 0.000 1.163 95 S CA -0.587 57.725 58.200 0.188 0.000 1.078 95 S CB 0.090 63.450 63.200 0.266 0.000 0.987 95 S HN 0.544 nan 8.310 nan 0.000 0.482 96 I N 4.758 125.544 120.570 0.360 0.000 2.404 96 I HA 0.622 4.792 4.170 -0.001 0.000 0.293 96 I C 0.962 177.344 176.117 0.443 0.000 0.992 96 I CA -0.077 61.429 61.300 0.344 0.000 1.149 96 I CB 1.361 39.529 38.000 0.280 0.000 1.315 96 I HN 0.947 nan 8.210 nan 0.000 0.446 97 G N 4.244 113.207 108.800 0.271 0.000 2.846 97 G HA2 0.293 4.253 3.960 -0.001 0.000 0.225 97 G HA3 0.293 4.253 3.960 -0.001 0.000 0.225 97 G C 0.111 174.719 174.900 -0.487 0.000 1.285 97 G CA 0.001 45.181 45.100 0.132 0.000 1.055 97 G HN 1.660 nan 8.290 nan 0.000 0.579 98 G N -2.382 106.060 108.800 -0.596 0.000 2.603 98 G HA2 0.113 4.072 3.960 -0.001 0.000 0.686 98 G HA3 0.113 4.072 3.960 -0.001 0.000 0.686 98 G C 0.675 175.284 174.900 -0.485 0.000 1.286 98 G CA 0.468 44.883 45.100 -1.143 0.000 0.871 98 G HN 1.892 nan 8.290 nan 0.000 0.568 99 W N 0.052 121.055 121.300 -0.495 0.000 2.355 99 W HA -0.139 4.521 4.660 -0.001 0.000 0.309 99 W C 2.334 178.690 176.519 -0.272 0.000 1.206 99 W CA 2.735 59.892 57.345 -0.315 0.000 1.284 99 W CB -0.734 28.595 29.460 -0.219 0.000 1.145 99 W HN 0.640 nan 8.180 nan 0.000 0.502 100 T N -0.148 114.311 114.554 -0.158 0.000 2.788 100 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 100 T C 1.361 175.945 174.700 -0.193 0.000 1.044 100 T CA 1.712 63.675 62.100 -0.229 0.000 1.139 100 T CB -0.674 67.960 68.868 -0.389 0.000 0.867 100 T HN 0.283 nan 8.240 nan 0.000 0.454 101 Y N 0.427 120.579 120.300 -0.246 0.000 2.482 101 Y HA 0.186 4.736 4.550 -0.001 0.000 0.270 101 Y C 2.743 178.427 175.900 -0.360 0.000 1.152 101 Y CA -0.679 57.247 58.100 -0.289 0.000 1.292 101 Y CB 0.095 38.368 38.460 -0.313 0.000 1.070 101 Y HN 0.104 nan 8.280 nan 0.000 0.528 102 S N 1.129 116.721 115.700 -0.181 0.000 2.402 102 S HA -0.140 4.330 4.470 -0.001 0.000 0.233 102 S C -0.850 173.626 174.600 -0.206 0.000 1.030 102 S CA 1.290 59.413 58.200 -0.129 0.000 1.003 102 S CB -1.094 61.970 63.200 -0.227 0.000 0.813 102 S HN 0.358 nan 8.310 nan 0.000 0.477 103 P HA -0.006 nan 4.420 nan 0.000 0.223 103 P C 0.745 177.918 177.300 -0.212 0.000 1.144 103 P CA 0.800 63.792 63.100 -0.179 0.000 0.783 103 P CB -0.087 31.526 31.700 -0.144 0.000 0.771 104 N N -1.974 116.538 118.700 -0.313 0.000 2.467 104 N HA 0.036 4.775 4.740 -0.001 0.000 0.184 104 N C 1.176 176.392 175.510 -0.491 0.000 1.106 104 N CA 0.538 53.371 53.050 -0.363 0.000 0.892 104 N CB -0.442 37.811 38.487 -0.389 0.000 0.969 104 N HN 0.182 nan 8.380 nan 0.000 0.454 105 F N 1.797 121.375 119.950 -0.620 0.000 2.098 105 F HA -0.001 4.526 4.527 -0.001 0.000 0.294 105 F C 2.443 177.725 175.800 -0.865 0.000 1.107 105 F CA 0.830 58.204 58.000 -1.044 0.000 1.234 105 F CB -0.818 36.786 39.000 -2.327 0.000 1.002 105 F HN -0.019 nan 8.300 nan 0.000 0.472 106 A N 0.531 123.125 122.820 -0.377 0.000 1.869 106 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 106 A C -0.052 177.520 177.584 -0.019 0.000 1.203 106 A CA 2.311 54.347 52.037 -0.001 0.000 0.638 106 A CB -2.134 16.938 19.000 0.119 0.000 0.831 106 A HN 0.255 nan 8.150 nan 0.000 0.450 107 P HA -0.078 nan 4.420 nan 0.000 0.214 107 P C 1.817 179.094 177.300 -0.038 0.000 1.162 107 P CA 1.949 65.026 63.100 -0.039 0.000 0.879 107 P CB -0.214 31.452 31.700 -0.057 0.000 0.786 108 A N 0.034 122.806 122.820 -0.081 0.000 1.940 108 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 108 A C 2.178 179.763 177.584 0.001 0.000 1.176 108 A CA 2.201 54.216 52.037 -0.037 0.000 0.631 108 A CB -1.601 17.366 19.000 -0.055 0.000 0.814 108 A HN 0.231 nan 8.150 nan 0.000 0.446 109 A N -0.138 122.666 122.820 -0.027 0.000 2.307 109 A HA 0.302 4.622 4.320 -0.001 0.000 0.218 109 A C 1.971 179.604 177.584 0.082 0.000 1.228 109 A CA 1.025 53.080 52.037 0.030 0.000 0.857 109 A CB -0.583 18.453 19.000 0.061 0.000 0.897 109 A HN 0.828 nan 8.150 nan 0.000 0.495 110 S N -0.235 115.504 115.700 0.064 0.000 2.481 110 S HA 0.013 4.482 4.470 -0.001 0.000 0.231 110 S C 0.970 175.605 174.600 0.059 0.000 0.996 110 S CA 0.885 59.128 58.200 0.071 0.000 0.942 110 S CB -0.704 62.529 63.200 0.055 0.000 0.768 110 S HN 0.779 nan 8.310 nan 0.000 0.520 111 T N -1.850 112.735 114.554 0.051 0.000 2.907 111 T HA 0.477 4.827 4.350 -0.001 0.000 0.292 111 T C 0.220 174.950 174.700 0.050 0.000 1.043 111 T CA -0.382 61.745 62.100 0.046 0.000 1.003 111 T CB 1.817 70.707 68.868 0.037 0.000 1.084 111 T HN -0.060 nan 8.240 nan 0.000 0.483 112 D N 1.661 122.088 120.400 0.046 0.000 2.123 112 D HA -0.105 4.534 4.640 -0.001 0.000 0.196 112 D C 2.209 178.540 176.300 0.051 0.000 0.992 112 D CA 2.059 56.088 54.000 0.047 0.000 0.833 112 D CB -0.387 40.436 40.800 0.040 0.000 0.954 112 D HN 0.748 nan 8.370 nan 0.000 0.455 113 A N -0.105 122.742 122.820 0.046 0.000 1.902 113 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 113 A C 2.382 180.003 177.584 0.062 0.000 1.181 113 A CA 1.931 53.997 52.037 0.047 0.000 0.623 113 A CB -1.261 17.761 19.000 0.036 0.000 0.818 113 A HN 0.372 nan 8.150 nan 0.000 0.443 114 G N -0.524 108.314 108.800 0.063 0.000 2.418 114 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 114 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 114 G C 1.777 176.753 174.900 0.127 0.000 1.158 114 G CA 0.886 46.035 45.100 0.082 0.000 0.771 114 G HN 0.566 nan 8.290 nan 0.000 0.545 115 R N 0.332 120.891 120.500 0.098 0.000 2.073 115 R HA 0.021 4.361 4.340 -0.001 0.000 0.234 115 R C 2.644 179.035 176.300 0.151 0.000 1.134 115 R CA 1.398 57.557 56.100 0.099 0.000 0.952 115 R CB -0.238 30.095 30.300 0.055 0.000 0.850 115 R HN 0.261 nan 8.270 nan 0.000 0.433 116 K N 0.166 120.634 120.400 0.113 0.000 2.097 116 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 116 K C 1.850 178.525 176.600 0.124 0.000 1.049 116 K CA 1.517 57.868 56.287 0.107 0.000 0.933 116 K CB -0.171 32.373 32.500 0.074 0.000 0.717 116 K HN 0.056 nan 8.250 nan 0.000 0.442 117 N N 0.415 119.189 118.700 0.123 0.000 2.270 117 N HA -0.145 4.595 4.740 -0.001 0.000 0.181 117 N C 1.466 177.062 175.510 0.143 0.000 1.016 117 N CA 0.742 53.855 53.050 0.106 0.000 0.870 117 N CB -0.096 38.439 38.487 0.080 0.000 0.979 117 N HN 0.087 nan 8.380 nan 0.000 0.431 118 F N 0.992 120.962 119.950 0.033 0.000 2.102 118 F HA 0.034 4.561 4.527 -0.001 0.000 0.298 118 F C 2.111 177.938 175.800 0.045 0.000 1.105 118 F CA 1.441 59.463 58.000 0.038 0.000 1.239 118 F CB -0.788 38.244 39.000 0.054 0.000 0.991 118 F HN 0.091 nan 8.300 nan 0.000 0.474 119 A N 0.687 123.750 122.820 0.405 0.000 1.858 119 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 119 A C 2.287 179.943 177.584 0.120 0.000 1.190 119 A CA 2.044 54.242 52.037 0.268 0.000 0.617 119 A CB -0.736 18.382 19.000 0.197 0.000 0.827 119 A HN 0.467 nan 8.150 nan 0.000 0.443 120 K N -0.620 119.834 120.400 0.090 0.000 2.057 120 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 120 K C 2.260 178.869 176.600 0.016 0.000 1.050 120 K CA 1.808 58.125 56.287 0.049 0.000 0.935 120 K CB -0.537 31.992 32.500 0.048 0.000 0.715 120 K HN 0.741 nan 8.250 nan 0.000 0.439 121 T N -0.556 113.997 114.554 -0.003 0.000 2.821 121 T HA -0.022 4.328 4.350 -0.001 0.000 0.267 121 T C 2.188 176.850 174.700 -0.063 0.000 1.046 121 T CA 0.968 63.049 62.100 -0.032 0.000 1.139 121 T CB -0.196 68.645 68.868 -0.046 0.000 0.871 121 T HN 0.163 nan 8.240 nan 0.000 0.454 122 A N 1.102 123.855 122.820 -0.112 0.000 1.898 122 A HA 0.137 4.456 4.320 -0.001 0.000 0.216 122 A C 2.578 180.133 177.584 -0.049 0.000 1.181 122 A CA 1.370 53.334 52.037 -0.121 0.000 0.620 122 A CB -0.981 17.912 19.000 -0.178 0.000 0.819 122 A HN 0.406 nan 8.150 nan 0.000 0.442 123 V N 0.338 120.226 119.914 -0.043 0.000 2.626 123 V HA -0.159 3.961 4.120 -0.001 0.000 0.252 123 V C 2.540 178.555 176.094 -0.132 0.000 1.067 123 V CA 1.905 64.143 62.300 -0.103 0.000 1.081 123 V CB -0.507 31.270 31.823 -0.077 0.000 0.686 123 V HN 0.435 nan 8.190 nan 0.000 0.468 124 K N 0.374 120.742 120.400 -0.052 0.000 2.097 124 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 124 K C 1.984 178.573 176.600 -0.018 0.000 1.050 124 K CA 1.395 57.664 56.287 -0.030 0.000 0.938 124 K CB -0.419 32.078 32.500 -0.006 0.000 0.718 124 K HN 0.420 nan 8.250 nan 0.000 0.442 125 L N 0.606 121.840 121.223 0.017 0.000 2.093 125 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 125 L C 2.573 179.514 176.870 0.119 0.000 1.085 125 L CA 0.712 55.609 54.840 0.095 0.000 0.755 125 L CB -0.372 41.778 42.059 0.152 0.000 0.904 125 L HN 0.146 nan 8.230 nan 0.000 0.435 126 L N -0.336 120.945 121.223 0.095 0.000 2.046 126 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 126 L C 2.750 179.559 176.870 -0.102 0.000 1.077 126 L CA 1.428 56.327 54.840 0.098 0.000 0.747 126 L CB -0.280 41.766 42.059 -0.021 0.000 0.896 126 L HN 0.342 nan 8.230 nan 0.000 0.432 127 Q N -0.481 119.191 119.800 -0.214 0.000 2.096 127 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 127 Q C 1.476 177.517 176.000 0.069 0.000 0.982 127 Q CA 2.304 58.072 55.803 -0.059 0.000 0.850 127 Q CB -0.048 28.697 28.738 0.011 0.000 0.901 127 Q HN 0.569 nan 8.270 nan 0.000 0.422 128 D N 0.133 120.521 120.400 -0.021 0.000 2.162 128 D HA -0.004 4.636 4.640 -0.001 0.000 0.205 128 D C 1.644 177.898 176.300 -0.077 0.000 0.964 128 D CA 0.804 54.800 54.000 -0.008 0.000 0.847 128 D CB 0.088 40.900 40.800 0.020 0.000 0.988 128 D HN 0.297 nan 8.370 nan 0.000 0.480 129 L N -0.264 120.799 121.223 -0.267 0.000 2.592 129 L HA 0.270 4.610 4.340 -0.001 0.000 0.227 129 L C 1.039 177.303 176.870 -1.011 0.000 1.127 129 L CA 0.118 54.586 54.840 -0.619 0.000 0.884 129 L CB -0.099 41.551 42.059 -0.681 0.000 1.065 129 L HN 0.050 nan 8.230 nan 0.000 0.457 130 G N 0.367 108.525 108.800 -1.070 0.000 2.246 130 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.273 130 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.273 130 G C -0.090 174.355 174.900 -0.759 0.000 1.055 130 G CA -0.247 43.933 45.100 -1.533 0.000 0.851 130 G HN 0.136 nan 8.290 nan 0.000 0.500 131 F N -0.004 119.831 119.950 -0.193 0.000 2.371 131 F HA 0.403 4.930 4.527 -0.001 0.000 0.329 131 F C 1.376 177.363 175.800 0.312 0.000 1.107 131 F CA -1.069 56.961 58.000 0.050 0.000 1.137 131 F CB 0.798 39.819 39.000 0.036 0.000 1.214 131 F HN 0.052 nan 8.300 nan 0.000 0.536 132 D N 0.705 121.384 120.400 0.464 0.000 2.349 132 D HA 0.276 4.916 4.640 -0.001 0.000 0.214 132 D C 0.797 177.308 176.300 0.353 0.000 1.063 132 D CA 0.481 54.684 54.000 0.338 0.000 0.847 132 D CB 0.674 41.562 40.800 0.148 0.000 0.933 132 D HN 0.691 nan 8.370 nan 0.000 0.513 133 G N 0.168 109.173 108.800 0.341 0.000 2.317 133 G HA2 0.381 4.340 3.960 -0.001 0.000 0.293 133 G HA3 0.381 4.340 3.960 -0.001 0.000 0.293 133 G C -2.011 172.930 174.900 0.068 0.000 1.287 133 G CA -0.857 44.364 45.100 0.202 0.000 0.850 133 G HN 0.031 nan 8.290 nan 0.000 0.515 134 L N 0.111 121.342 121.223 0.013 0.000 2.370 134 L HA 0.664 5.004 4.340 -0.001 0.000 0.266 134 L C -1.354 175.498 176.870 -0.029 0.000 1.002 134 L CA -0.855 53.972 54.840 -0.021 0.000 0.818 134 L CB 2.477 44.557 42.059 0.035 0.000 1.325 134 L HN 0.658 nan 8.230 nan 0.000 0.418 135 D N 2.175 122.573 120.400 -0.003 0.000 2.502 135 D HA 0.541 5.181 4.640 -0.001 0.000 0.249 135 D C -1.098 175.295 176.300 0.154 0.000 1.092 135 D CA -0.216 53.794 54.000 0.017 0.000 0.839 135 D CB 1.481 42.280 40.800 -0.002 0.000 1.264 135 D HN 0.316 nan 8.370 nan 0.000 0.511 136 I N 3.009 123.680 120.570 0.169 0.000 2.355 136 I HA 0.264 4.433 4.170 -0.001 0.000 0.288 136 I C -0.683 175.574 176.117 0.233 0.000 0.999 136 I CA -0.782 60.682 61.300 0.274 0.000 1.163 136 I CB 1.624 39.813 38.000 0.314 0.000 1.316 136 I HN 0.278 nan 8.210 nan 0.000 0.454 137 D N 6.518 127.068 120.400 0.250 0.000 2.505 137 D HA 0.089 4.729 4.640 -0.001 0.000 0.242 137 D C -0.622 175.659 176.300 -0.030 0.000 1.136 137 D CA -0.172 53.923 54.000 0.159 0.000 0.954 137 D CB 0.482 41.426 40.800 0.240 0.000 1.002 137 D HN 0.365 nan 8.370 nan 0.000 0.512 138 W N 4.004 124.951 121.300 -0.589 0.000 2.365 138 W HA 0.141 4.801 4.660 -0.001 0.000 0.371 138 W C -0.004 176.152 176.519 -0.606 0.000 1.006 138 W CA -1.192 55.517 57.345 -1.061 0.000 1.528 138 W CB -0.097 28.278 29.460 -1.808 0.000 1.497 138 W HN 0.281 nan 8.180 nan 0.000 0.367 139 E N 6.419 126.469 120.200 -0.250 0.000 2.222 139 E HA 0.115 4.464 4.350 -0.001 0.000 0.312 139 E C -1.148 174.899 176.600 -0.923 0.000 1.263 139 E CA -0.392 55.486 56.400 -0.871 0.000 1.356 139 E CB -0.976 28.155 29.700 -0.949 0.000 1.180 139 E HN 0.362 nan 8.360 nan 0.000 0.494 140 Y N -3.209 117.109 120.300 0.030 0.000 2.724 140 Y HA -0.126 4.424 4.550 -0.001 0.000 0.024 140 Y C -2.843 172.908 175.900 -0.249 0.000 1.996 140 Y CA -1.267 56.736 58.100 -0.162 0.000 1.270 140 Y CB -1.689 36.691 38.460 -0.134 0.000 1.940 140 Y HN 0.319 nan 8.280 nan 0.000 0.277 141 P HA 0.145 nan 4.420 nan 0.000 0.271 141 P C 0.179 177.351 177.300 -0.214 0.000 1.216 141 P CA 0.032 62.743 63.100 -0.648 0.000 0.771 141 P CB 0.826 31.961 31.700 -0.942 0.000 0.864 142 E N 1.505 121.654 120.200 -0.085 0.000 2.472 142 E HA 0.042 4.391 4.350 -0.001 0.000 0.196 142 E C 0.211 176.781 176.600 -0.050 0.000 1.033 142 E CA 0.161 56.540 56.400 -0.035 0.000 0.886 142 E CB 0.026 29.739 29.700 0.023 0.000 0.944 142 E HN 0.552 nan 8.360 nan 0.000 0.492 143 N N -1.221 117.435 118.700 -0.073 0.000 3.106 143 N HA 0.012 4.751 4.740 -0.001 0.000 0.253 143 N C -0.218 175.241 175.510 -0.084 0.000 1.506 143 N CA -0.630 52.386 53.050 -0.058 0.000 0.876 143 N CB 0.422 38.901 38.487 -0.015 0.000 1.452 143 N HN -0.251 nan 8.380 nan 0.000 0.542 144 D N -1.127 119.247 120.400 -0.044 0.000 2.149 144 D HA -0.195 4.445 4.640 -0.001 0.000 0.198 144 D C 1.475 177.787 176.300 0.020 0.000 0.990 144 D CA 1.579 55.570 54.000 -0.014 0.000 0.839 144 D CB 0.253 41.092 40.800 0.066 0.000 0.948 144 D HN 0.570 nan 8.370 nan 0.000 0.460 145 Q N 0.267 120.083 119.800 0.026 0.000 2.050 145 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 145 Q C 2.032 178.058 176.000 0.043 0.000 0.980 145 Q CA 1.612 57.444 55.803 0.049 0.000 0.840 145 Q CB -0.202 28.568 28.738 0.052 0.000 0.898 145 Q HN 0.401 nan 8.270 nan 0.000 0.424 146 Q N -0.939 118.863 119.800 0.004 0.000 2.167 146 Q HA -0.041 4.298 4.340 -0.001 0.000 0.202 146 Q C 1.934 177.811 176.000 -0.204 0.000 0.970 146 Q CA 1.054 56.839 55.803 -0.030 0.000 0.855 146 Q CB -0.138 28.568 28.738 -0.054 0.000 0.911 146 Q HN 0.508 nan 8.270 nan 0.000 0.438 147 A N 1.269 123.962 122.820 -0.213 0.000 1.898 147 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 147 A C 1.758 179.296 177.584 -0.078 0.000 1.181 147 A CA 1.423 53.285 52.037 -0.292 0.000 0.620 147 A CB -0.381 18.250 19.000 -0.615 0.000 0.819 147 A HN 0.264 nan 8.150 nan 0.000 0.442 148 N N 0.690 119.427 118.700 0.060 0.000 2.084 148 N HA -0.123 4.616 4.740 -0.001 0.000 0.190 148 N C 1.153 176.739 175.510 0.127 0.000 1.030 148 N CA 1.568 54.718 53.050 0.167 0.000 0.849 148 N CB -0.493 38.084 38.487 0.149 0.000 1.012 148 N HN 0.411 nan 8.380 nan 0.000 0.423 149 D N 0.033 120.511 120.400 0.131 0.000 2.182 149 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 149 D C 1.656 178.119 176.300 0.272 0.000 0.986 149 D CA 0.449 54.560 54.000 0.185 0.000 0.847 149 D CB -0.315 40.626 40.800 0.235 0.000 0.942 149 D HN 0.157 nan 8.370 nan 0.000 0.467 150 F N 1.346 121.302 119.950 0.009 0.000 2.146 150 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 150 F C 2.150 177.923 175.800 -0.045 0.000 1.096 150 F CA 0.466 58.450 58.000 -0.028 0.000 1.275 150 F CB -0.580 38.202 39.000 -0.363 0.000 1.008 150 F HN -0.213 nan 8.300 nan 0.000 0.480 151 V N 0.537 120.473 119.914 0.036 0.000 2.427 151 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 151 V C 2.553 178.643 176.094 -0.007 0.000 1.051 151 V CA 1.519 63.781 62.300 -0.063 0.000 1.048 151 V CB -0.620 31.205 31.823 0.004 0.000 0.666 151 V HN 0.280 nan 8.190 nan 0.000 0.456 152 L N -0.854 120.400 121.223 0.053 0.000 2.141 152 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 152 L C 2.369 179.265 176.870 0.043 0.000 1.094 152 L CA 0.972 55.841 54.840 0.049 0.000 0.763 152 L CB -0.484 41.615 42.059 0.066 0.000 0.908 152 L HN 0.348 nan 8.230 nan 0.000 0.437 153 L N -0.553 120.708 121.223 0.063 0.000 2.044 153 L HA -0.149 4.191 4.340 -0.001 0.000 0.205 153 L C 2.275 179.142 176.870 -0.006 0.000 1.075 153 L CA 1.570 56.418 54.840 0.013 0.000 0.747 153 L CB -0.409 41.654 42.059 0.006 0.000 0.903 153 L HN 0.014 nan 8.230 nan 0.000 0.435 154 L N 0.059 121.264 121.223 -0.029 0.000 2.043 154 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 154 L C 2.817 179.666 176.870 -0.034 0.000 1.075 154 L CA 1.940 56.731 54.840 -0.081 0.000 0.752 154 L CB -1.471 40.450 42.059 -0.230 0.000 0.891 154 L HN 0.418 nan 8.230 nan 0.000 0.432 155 R N 0.189 120.675 120.500 -0.023 0.000 2.081 155 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 155 R C 2.020 178.337 176.300 0.028 0.000 1.131 155 R CA 1.434 57.536 56.100 0.003 0.000 0.960 155 R CB -0.424 29.880 30.300 0.006 0.000 0.856 155 R HN 0.319 nan 8.270 nan 0.000 0.436 156 E N 0.023 120.246 120.200 0.040 0.000 2.106 156 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 156 E C 2.062 178.712 176.600 0.084 0.000 0.984 156 E CA 1.467 57.905 56.400 0.063 0.000 0.806 156 E CB -0.254 29.491 29.700 0.074 0.000 0.750 156 E HN 0.268 nan 8.360 nan 0.000 0.458 157 V N 1.353 121.323 119.914 0.094 0.000 2.307 157 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 157 V C 2.506 178.648 176.094 0.080 0.000 1.045 157 V CA 1.730 64.104 62.300 0.124 0.000 1.024 157 V CB -0.504 31.413 31.823 0.156 0.000 0.651 157 V HN 0.101 nan 8.190 nan 0.000 0.449 158 R N 0.727 121.259 120.500 0.054 0.000 2.091 158 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 158 R C 2.302 178.640 176.300 0.063 0.000 1.136 158 R CA 2.438 58.568 56.100 0.050 0.000 0.959 158 R CB -1.242 29.079 30.300 0.034 0.000 0.856 158 R HN 0.534 nan 8.270 nan 0.000 0.437 159 T N 0.153 114.742 114.554 0.058 0.000 2.737 159 T HA -0.073 4.277 4.350 -0.001 0.000 0.265 159 T C 1.773 176.510 174.700 0.063 0.000 1.038 159 T CA 1.498 63.633 62.100 0.059 0.000 1.144 159 T CB -0.525 68.373 68.868 0.051 0.000 0.866 159 T HN 0.423 nan 8.240 nan 0.000 0.434 160 A N 1.176 124.036 122.820 0.067 0.000 1.940 160 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 160 A C 2.208 179.835 177.584 0.071 0.000 1.176 160 A CA 1.175 53.254 52.037 0.069 0.000 0.631 160 A CB -0.788 18.257 19.000 0.074 0.000 0.814 160 A HN 0.339 nan 8.150 nan 0.000 0.446 161 L N 0.114 121.372 121.223 0.058 0.000 2.046 161 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 161 L C 1.703 178.617 176.870 0.073 0.000 1.077 161 L CA 2.111 56.974 54.840 0.038 0.000 0.747 161 L CB -0.872 41.215 42.059 0.047 0.000 0.896 161 L HN 0.338 nan 8.230 nan 0.000 0.432 162 D N -1.490 118.963 120.400 0.088 0.000 2.144 162 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 162 D C 2.309 178.651 176.300 0.070 0.000 0.978 162 D CA 1.200 55.261 54.000 0.101 0.000 0.833 162 D CB 0.077 40.935 40.800 0.097 0.000 0.961 162 D HN 0.215 nan 8.370 nan 0.000 0.470 163 S N -0.353 115.380 115.700 0.056 0.000 2.371 163 S HA -0.136 4.333 4.470 -0.001 0.000 0.224 163 S C 1.803 176.397 174.600 -0.010 0.000 1.029 163 S CA 0.351 58.568 58.200 0.028 0.000 0.978 163 S CB -0.314 62.908 63.200 0.036 0.000 0.833 163 S HN 0.362 nan 8.310 nan 0.000 0.466 164 Y N 2.323 122.571 120.300 -0.087 0.000 2.128 164 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 164 Y C 2.758 178.555 175.900 -0.172 0.000 1.154 164 Y CA 1.766 59.775 58.100 -0.152 0.000 1.149 164 Y CB -0.737 37.576 38.460 -0.245 0.000 0.976 164 Y HN 0.279 nan 8.280 nan 0.000 0.505 165 S N 0.190 115.797 115.700 -0.155 0.000 2.370 165 S HA -0.236 4.234 4.470 -0.001 0.000 0.226 165 S C 2.260 176.822 174.600 -0.064 0.000 1.033 165 S CA 1.451 59.628 58.200 -0.039 0.000 1.011 165 S CB -0.940 62.422 63.200 0.271 0.000 0.852 165 S HN 0.649 nan 8.310 nan 0.000 0.457 166 A N 0.857 123.650 122.820 -0.045 0.000 1.940 166 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 166 A C 2.350 179.882 177.584 -0.087 0.000 1.176 166 A CA 1.994 54.009 52.037 -0.036 0.000 0.631 166 A CB -1.074 17.918 19.000 -0.013 0.000 0.814 166 A HN 0.868 nan 8.150 nan 0.000 0.446 167 A N -1.241 121.480 122.820 -0.165 0.000 2.063 167 A HA 0.106 4.426 4.320 -0.001 0.000 0.211 167 A C 1.451 178.894 177.584 -0.235 0.000 1.177 167 A CA 0.731 52.665 52.037 -0.171 0.000 0.759 167 A CB 0.038 18.944 19.000 -0.156 0.000 0.857 167 A HN 0.507 nan 8.150 nan 0.000 0.468 168 N N -0.232 118.220 118.700 -0.414 0.000 2.187 168 N HA 0.373 5.113 4.740 -0.001 0.000 0.212 168 N C -0.119 175.220 175.510 -0.286 0.000 1.152 168 N CA 0.795 53.584 53.050 -0.436 0.000 0.872 168 N CB 1.170 39.172 38.487 -0.809 0.000 1.025 168 N HN 0.398 nan 8.380 nan 0.000 0.514 169 A N -0.181 122.540 122.820 -0.165 0.000 2.515 169 A HA 0.693 5.013 4.320 -0.001 0.000 0.298 169 A C -0.087 177.505 177.584 0.014 0.000 1.059 169 A CA -0.656 51.381 52.037 0.001 0.000 0.698 169 A CB 1.163 20.313 19.000 0.250 0.000 1.289 169 A HN 0.024 nan 8.150 nan 0.000 0.404 170 G N 0.466 109.276 108.800 0.016 0.000 2.639 170 G HA2 0.525 4.485 3.960 -0.001 0.000 0.312 170 G HA3 0.525 4.485 3.960 -0.001 0.000 0.312 170 G C 1.110 176.030 174.900 0.034 0.000 0.911 170 G CA 0.574 45.682 45.100 0.013 0.000 1.410 170 G HN 2.329 nan 8.290 nan 0.000 0.469 171 G N 1.024 109.854 108.800 0.050 0.000 2.269 171 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.277 171 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.277 171 G C 0.556 175.510 174.900 0.090 0.000 1.008 171 G CA 0.838 45.978 45.100 0.067 0.000 0.774 171 G HN 0.959 nan 8.290 nan 0.000 0.511 172 Q N 0.411 120.275 119.800 0.107 0.000 2.304 172 Q HA 0.415 4.755 4.340 -0.001 0.000 0.260 172 Q C 0.257 176.346 176.000 0.147 0.000 0.965 172 Q CA -0.517 55.323 55.803 0.063 0.000 0.898 172 Q CB 0.347 29.077 28.738 -0.013 0.000 1.196 172 Q HN 0.512 nan 8.270 nan 0.000 0.402 173 H N 5.171 124.231 119.070 -0.018 0.000 2.552 173 H HA 0.248 4.804 4.556 -0.001 0.000 0.311 173 H C -1.106 174.208 175.328 -0.024 0.000 1.071 173 H CA -0.469 55.620 56.048 0.068 0.000 1.307 173 H CB 0.273 30.069 29.762 0.057 0.000 1.416 173 H HN 0.539 nan 8.280 nan 0.000 0.464 174 F N 3.812 123.542 119.950 -0.366 0.000 2.377 174 F HA 0.162 4.688 4.527 -0.001 0.000 0.328 174 F C -0.019 175.507 175.800 -0.458 0.000 1.094 174 F CA -0.722 57.134 58.000 -0.240 0.000 1.093 174 F CB 0.770 39.748 39.000 -0.037 0.000 1.214 174 F HN 0.382 nan 8.300 nan 0.000 0.518 175 L N 2.731 123.926 121.223 -0.045 0.000 2.379 175 L HA 0.503 4.843 4.340 -0.001 0.000 0.269 175 L C -0.752 176.086 176.870 -0.053 0.000 1.084 175 L CA -0.638 54.171 54.840 -0.053 0.000 0.802 175 L CB 1.214 43.288 42.059 0.026 0.000 1.175 175 L HN 0.431 nan 8.230 nan 0.000 0.448 176 L N 2.217 123.369 121.223 -0.117 0.000 2.482 176 L HA 0.686 5.026 4.340 -0.001 0.000 0.269 176 L C -0.296 176.396 176.870 -0.297 0.000 0.967 176 L CA 0.070 54.825 54.840 -0.141 0.000 0.851 176 L CB 1.558 43.569 42.059 -0.079 0.000 1.242 176 L HN 0.811 nan 8.230 nan 0.000 0.404 177 T N 1.804 116.147 114.554 -0.352 0.000 2.864 177 T HA 0.935 5.285 4.350 -0.001 0.000 0.289 177 T C -0.511 174.013 174.700 -0.293 0.000 1.082 177 T CA -0.182 61.617 62.100 -0.501 0.000 1.009 177 T CB 1.756 70.140 68.868 -0.806 0.000 1.234 177 T HN 1.105 nan 8.240 nan 0.000 0.526 178 V N -2.475 117.278 119.914 -0.268 0.000 3.087 178 V HA 0.945 5.064 4.120 -0.001 0.000 0.306 178 V C -0.410 175.726 176.094 0.070 0.000 1.187 178 V CA -1.331 60.924 62.300 -0.075 0.000 0.999 178 V CB 1.219 32.947 31.823 -0.157 0.000 1.049 178 V HN 1.512 nan 8.190 nan 0.000 0.431 179 A N 2.603 125.536 122.820 0.188 0.000 2.289 179 A HA 0.856 5.175 4.320 -0.001 0.000 0.298 179 A C 0.407 178.154 177.584 0.271 0.000 1.208 179 A CA 0.199 52.386 52.037 0.249 0.000 0.845 179 A CB 0.247 19.416 19.000 0.281 0.000 1.125 179 A HN 1.893 nan 8.150 nan 0.000 0.517 180 S N 3.153 119.034 115.700 0.302 0.000 2.568 180 S HA 0.819 5.288 4.470 -0.001 0.000 0.302 180 S C -2.869 171.933 174.600 0.337 0.000 1.082 180 S CA -1.610 56.835 58.200 0.408 0.000 1.009 180 S CB 1.798 65.381 63.200 0.638 0.000 1.069 180 S HN 0.569 nan 8.310 nan 0.000 0.500 181 P HA 0.295 nan 4.420 nan 0.000 0.272 181 P C -0.034 177.378 177.300 0.187 0.000 1.223 181 P CA -0.377 62.842 63.100 0.199 0.000 0.784 181 P CB 1.120 32.777 31.700 -0.072 0.000 0.923 182 A N 2.056 124.925 122.820 0.082 0.000 2.324 182 A HA 0.347 4.667 4.320 -0.001 0.000 0.220 182 A C 1.288 178.876 177.584 0.007 0.000 1.209 182 A CA 0.375 52.472 52.037 0.100 0.000 0.918 182 A CB -0.521 18.578 19.000 0.165 0.000 0.959 182 A HN 0.619 nan 8.150 nan 0.000 0.507 183 G N 1.079 109.828 108.800 -0.085 0.000 2.354 183 G HA2 0.407 4.366 3.960 -0.001 0.000 0.266 183 G HA3 0.407 4.366 3.960 -0.001 0.000 0.266 183 G C -1.394 173.507 174.900 0.001 0.000 1.242 183 G CA -0.727 44.354 45.100 -0.032 0.000 0.923 183 G HN 0.066 nan 8.290 nan 0.000 0.476 184 P HA -0.171 nan 4.420 nan 0.000 0.216 184 P C 1.303 178.571 177.300 -0.053 0.000 1.157 184 P CA 1.205 64.299 63.100 -0.010 0.000 0.880 184 P CB 0.336 32.037 31.700 0.001 0.000 0.791 185 D N -0.859 119.522 120.400 -0.030 0.000 2.144 185 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 185 D C 1.759 177.993 176.300 -0.111 0.000 0.984 185 D CA 1.132 55.097 54.000 -0.058 0.000 0.834 185 D CB -0.331 40.454 40.800 -0.026 0.000 0.955 185 D HN 0.290 nan 8.370 nan 0.000 0.465 186 K N 0.212 120.512 120.400 -0.166 0.000 2.103 186 K HA 0.031 4.350 4.320 -0.001 0.000 0.204 186 K C 2.299 178.776 176.600 -0.204 0.000 1.052 186 K CA 0.468 56.600 56.287 -0.259 0.000 0.945 186 K CB 0.145 32.329 32.500 -0.527 0.000 0.722 186 K HN 0.156 nan 8.250 nan 0.000 0.443 187 I N 1.530 121.987 120.570 -0.187 0.000 2.226 187 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 187 I C 1.996 177.980 176.117 -0.221 0.000 1.100 187 I CA 1.341 62.498 61.300 -0.238 0.000 1.374 187 I CB -0.202 37.601 38.000 -0.327 0.000 1.057 187 I HN 0.104 nan 8.210 nan 0.000 0.413 188 K N 0.291 120.590 120.400 -0.169 0.000 2.280 188 K HA -0.152 4.167 4.320 -0.001 0.000 0.202 188 K C 2.012 178.539 176.600 -0.122 0.000 1.047 188 K CA 1.249 57.457 56.287 -0.132 0.000 0.942 188 K CB -0.159 32.283 32.500 -0.096 0.000 0.739 188 K HN 0.320 nan 8.250 nan 0.000 0.457 189 V N 0.719 120.546 119.914 -0.145 0.000 2.951 189 V HA 0.045 4.164 4.120 -0.001 0.000 0.255 189 V C 0.593 176.521 176.094 -0.277 0.000 1.088 189 V CA 0.462 62.658 62.300 -0.174 0.000 1.109 189 V CB -0.171 31.553 31.823 -0.165 0.000 0.724 189 V HN 0.079 nan 8.190 nan 0.000 0.471 190 L N 1.684 122.772 121.223 -0.224 0.000 2.426 190 L HA 0.321 4.661 4.340 -0.001 0.000 0.271 190 L C 0.073 176.843 176.870 -0.166 0.000 1.169 190 L CA -0.310 54.400 54.840 -0.218 0.000 0.836 190 L CB 0.193 42.219 42.059 -0.056 0.000 1.112 190 L HN 0.296 nan 8.230 nan 0.000 0.465 191 H N 5.199 124.257 119.070 -0.020 0.000 2.882 191 H HA 0.169 4.725 4.556 -0.001 0.000 0.258 191 H C 0.998 176.345 175.328 0.031 0.000 1.579 191 H CA -0.275 55.764 56.048 -0.015 0.000 1.340 191 H CB 0.373 30.123 29.762 -0.021 0.000 1.645 191 H HN 0.588 nan 8.280 nan 0.000 0.541 192 L N 0.721 122.026 121.223 0.136 0.000 1.997 192 L HA -0.299 4.041 4.340 -0.001 0.000 0.216 192 L C 2.534 179.538 176.870 0.224 0.000 1.074 192 L CA 1.559 56.508 54.840 0.182 0.000 0.763 192 L CB -0.270 41.759 42.059 -0.050 0.000 0.890 192 L HN 0.275 nan 8.230 nan 0.000 0.434 193 K N 0.398 120.870 120.400 0.119 0.000 2.009 193 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 193 K C 1.702 178.365 176.600 0.105 0.000 1.049 193 K CA 1.780 58.127 56.287 0.101 0.000 0.929 193 K CB -0.410 32.117 32.500 0.046 0.000 0.714 193 K HN 0.181 nan 8.250 nan 0.000 0.440 194 D N -0.226 120.223 120.400 0.081 0.000 2.104 194 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 194 D C 1.929 178.244 176.300 0.025 0.000 0.994 194 D CA 1.484 55.511 54.000 0.045 0.000 0.830 194 D CB -0.105 40.719 40.800 0.039 0.000 0.959 194 D HN 0.266 nan 8.370 nan 0.000 0.452 195 M N -0.003 119.620 119.600 0.037 0.000 2.067 195 M HA -0.175 4.305 4.480 -0.001 0.000 0.260 195 M C 1.910 178.183 176.300 -0.046 0.000 1.069 195 M CA 1.401 56.639 55.300 -0.104 0.000 1.117 195 M CB -0.243 32.264 32.600 -0.156 0.000 1.334 195 M HN -0.107 nan 8.290 nan 0.000 0.407 196 D N -0.029 120.533 120.400 0.269 0.000 2.190 196 D HA -0.192 4.448 4.640 -0.001 0.000 0.200 196 D C 2.025 178.404 176.300 0.133 0.000 0.992 196 D CA 1.238 55.443 54.000 0.340 0.000 0.854 196 D CB 0.051 41.113 40.800 0.437 0.000 0.936 196 D HN 0.290 nan 8.370 nan 0.000 0.462 197 Q N -0.649 119.198 119.800 0.079 0.000 2.291 197 Q HA -0.111 4.228 4.340 -0.001 0.000 0.206 197 Q C 1.399 177.410 176.000 0.018 0.000 0.976 197 Q CA 0.893 56.724 55.803 0.046 0.000 0.875 197 Q CB 0.006 28.763 28.738 0.032 0.000 0.927 197 Q HN 0.532 nan 8.270 nan 0.000 0.450 198 Q N -0.461 119.320 119.800 -0.030 0.000 2.247 198 Q HA 0.187 4.527 4.340 -0.001 0.000 0.211 198 Q C -0.108 175.838 176.000 -0.091 0.000 0.861 198 Q CA 0.019 55.790 55.803 -0.053 0.000 0.949 198 Q CB 0.653 29.334 28.738 -0.095 0.000 1.115 198 Q HN 0.155 nan 8.270 nan 0.000 0.507 199 L N 0.817 121.968 121.223 -0.120 0.000 2.331 199 L HA 0.278 4.618 4.340 -0.001 0.000 0.275 199 L C 1.172 178.016 176.870 -0.044 0.000 1.022 199 L CA 0.017 54.740 54.840 -0.194 0.000 0.812 199 L CB 1.163 42.930 42.059 -0.488 0.000 1.257 199 L HN -0.130 nan 8.230 nan 0.000 0.435 200 D N 1.080 121.439 120.400 -0.069 0.000 2.216 200 D HA 0.100 4.739 4.640 -0.001 0.000 0.208 200 D C -0.235 176.232 176.300 0.278 0.000 0.960 200 D CA 1.351 55.420 54.000 0.115 0.000 0.861 200 D CB 0.637 41.512 40.800 0.125 0.000 0.985 200 D HN 0.383 nan 8.370 nan 0.000 0.493 201 F N -2.284 117.661 119.950 -0.008 0.000 2.770 201 F HA 0.484 5.011 4.527 -0.001 0.000 0.313 201 F C -2.180 173.651 175.800 0.053 0.000 1.154 201 F CA -1.654 56.398 58.000 0.087 0.000 0.923 201 F CB 0.417 39.435 39.000 0.031 0.000 1.301 201 F HN -0.342 nan 8.300 nan 0.000 0.449 202 W N 1.442 122.842 121.300 0.167 0.000 2.475 202 W HA 0.567 5.227 4.660 -0.001 0.000 0.317 202 W C -1.045 175.526 176.519 0.086 0.000 1.046 202 W CA -0.891 56.484 57.345 0.050 0.000 1.215 202 W CB 1.646 31.084 29.460 -0.037 0.000 1.335 202 W HN 0.444 nan 8.180 nan 0.000 0.471 203 N N 3.018 121.894 118.700 0.293 0.000 2.469 203 N HA 0.279 5.019 4.740 -0.001 0.000 0.239 203 N C -0.914 174.692 175.510 0.160 0.000 1.053 203 N CA -0.614 52.574 53.050 0.230 0.000 0.937 203 N CB 0.702 39.337 38.487 0.247 0.000 1.163 203 N HN 0.278 nan 8.380 nan 0.000 0.509 204 L N 3.222 124.475 121.223 0.050 0.000 2.369 204 L HA 0.195 4.534 4.340 -0.001 0.000 0.279 204 L C -0.007 176.794 176.870 -0.116 0.000 1.108 204 L CA 0.276 55.088 54.840 -0.046 0.000 0.852 204 L CB 0.229 42.200 42.059 -0.146 0.000 1.169 204 L HN 0.583 nan 8.230 nan 0.000 0.452 205 M N 6.333 125.820 119.600 -0.190 0.000 3.442 205 M HA 0.174 4.653 4.480 -0.001 0.000 0.232 205 M C 0.813 176.659 176.300 -0.757 0.000 1.508 205 M CA 0.002 54.882 55.300 -0.700 0.000 1.647 205 M CB -0.114 32.197 32.600 -0.482 0.000 1.126 205 M HN 0.789 nan 8.290 nan 0.000 0.557 206 A N 3.025 125.522 122.820 -0.538 0.000 3.029 206 A HA 0.346 4.665 4.320 -0.001 0.000 0.251 206 A C -0.647 176.651 177.584 -0.478 0.000 1.749 206 A CA -0.113 51.777 52.037 -0.245 0.000 1.386 206 A CB -1.012 17.958 19.000 -0.051 0.000 1.043 206 A HN 0.728 nan 8.150 nan 0.000 0.638 207 Y N -4.737 115.327 120.300 -0.393 0.000 2.764 207 Y HA 0.555 5.105 4.550 -0.001 0.000 0.331 207 Y C -0.245 175.495 175.900 -0.267 0.000 1.280 207 Y CA -1.881 55.932 58.100 -0.477 0.000 1.065 207 Y CB 0.272 38.647 38.460 -0.143 0.000 1.319 207 Y HN 0.173 nan 8.280 nan 0.000 0.453 208 D N -0.580 119.950 120.400 0.217 0.000 2.907 208 D HA -0.196 4.444 4.640 -0.001 0.000 0.226 208 D C 0.197 176.740 176.300 0.405 0.000 1.141 208 D CA 1.027 55.235 54.000 0.347 0.000 0.779 208 D CB -1.247 39.761 40.800 0.346 0.000 1.095 208 D HN 0.659 nan 8.370 nan 0.000 0.430 209 Y N -0.775 119.671 120.300 0.242 0.000 2.509 209 Y HA 0.344 4.894 4.550 -0.001 0.000 0.293 209 Y C 1.610 177.769 175.900 0.433 0.000 1.133 209 Y CA 0.696 58.912 58.100 0.194 0.000 1.283 209 Y CB 0.174 38.788 38.460 0.255 0.000 1.001 209 Y HN 0.243 nan 8.280 nan 0.000 0.555 210 A N -1.444 121.687 122.820 0.519 0.000 2.572 210 A HA 0.829 5.149 4.320 -0.001 0.000 0.295 210 A C 0.140 177.679 177.584 -0.076 0.000 1.072 210 A CA 0.025 52.214 52.037 0.254 0.000 0.691 210 A CB 1.243 20.409 19.000 0.276 0.000 1.291 210 A HN 0.276 nan 8.150 nan 0.000 0.404 211 G N -0.743 107.687 108.800 -0.617 0.000 2.356 211 G HA2 0.519 4.479 3.960 -0.001 0.000 0.281 211 G HA3 0.519 4.479 3.960 -0.001 0.000 0.281 211 G C 0.901 175.407 174.900 -0.656 0.000 1.246 211 G CA 0.861 45.515 45.100 -0.744 0.000 0.889 211 G HN 1.813 nan 8.290 nan 0.000 0.486 212 S N -0.293 115.162 115.700 -0.409 0.000 2.419 212 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 212 S C 2.051 176.695 174.600 0.073 0.000 1.019 212 S CA 2.385 60.567 58.200 -0.030 0.000 0.982 212 S CB -0.668 62.569 63.200 0.062 0.000 0.789 212 S HN 1.194 nan 8.310 nan 0.000 0.490 213 F N 1.603 121.673 119.950 0.199 0.000 2.811 213 F HA 0.484 5.010 4.527 -0.001 0.000 0.301 213 F C 0.594 176.539 175.800 0.242 0.000 1.151 213 F CA -0.870 57.248 58.000 0.196 0.000 1.412 213 F CB -0.935 38.157 39.000 0.154 0.000 1.113 213 F HN -0.042 nan 8.300 nan 0.000 0.579 214 S N 0.189 115.882 115.700 -0.013 0.000 2.610 214 S HA 0.218 4.688 4.470 -0.001 0.000 0.273 214 S C 1.133 175.908 174.600 0.291 0.000 1.274 214 S CA -0.387 57.915 58.200 0.170 0.000 1.023 214 S CB 1.696 64.928 63.200 0.053 0.000 0.962 214 S HN 0.244 nan 8.310 nan 0.000 0.523 215 S N 0.920 116.750 115.700 0.217 0.000 2.414 215 S HA 0.188 4.658 4.470 -0.001 0.000 0.227 215 S C 0.404 175.120 174.600 0.194 0.000 1.022 215 S CA 0.628 58.927 58.200 0.164 0.000 0.958 215 S CB -0.165 63.092 63.200 0.094 0.000 0.797 215 S HN 0.455 nan 8.310 nan 0.000 0.493 216 L N 0.919 122.244 121.223 0.170 0.000 2.350 216 L HA 0.436 4.776 4.340 -0.001 0.000 0.260 216 L C 0.126 176.887 176.870 -0.182 0.000 1.015 216 L CA -0.905 53.991 54.840 0.094 0.000 0.821 216 L CB 1.911 43.952 42.059 -0.030 0.000 1.370 216 L HN 0.058 nan 8.230 nan 0.000 0.416 217 S N 0.079 115.499 115.700 -0.466 0.000 2.568 217 S HA 0.621 5.091 4.470 -0.001 0.000 0.282 217 S C 0.001 173.961 174.600 -1.068 0.000 1.338 217 S CA 0.100 57.396 58.200 -1.506 0.000 1.045 217 S CB 1.146 63.616 63.200 -1.216 0.000 0.873 217 S HN 0.883 nan 8.310 nan 0.000 0.516 218 G N 0.648 108.717 108.800 -1.218 0.000 2.645 218 G HA2 0.536 4.496 3.960 -0.001 0.000 0.292 218 G HA3 0.536 4.496 3.960 -0.001 0.000 0.292 218 G C -1.895 172.814 174.900 -0.319 0.000 1.415 218 G CA -1.046 43.720 45.100 -0.557 0.000 0.785 218 G HN 0.843 nan 8.290 nan 0.000 0.483 219 H N -0.104 118.970 119.070 0.007 0.000 2.548 219 H HA 0.307 4.862 4.556 -0.001 0.000 0.331 219 H C 1.109 176.558 175.328 0.201 0.000 1.093 219 H CA -0.043 56.063 56.048 0.097 0.000 1.367 219 H CB 1.915 31.729 29.762 0.087 0.000 1.455 219 H HN 0.591 nan 8.280 nan 0.000 0.519 220 Q N 2.025 121.991 119.800 0.276 0.000 2.392 220 Q HA 0.271 4.610 4.340 -0.001 0.000 0.203 220 Q C 0.510 176.415 176.000 -0.157 0.000 0.917 220 Q CA 0.601 56.514 55.803 0.183 0.000 0.939 220 Q CB 0.841 29.675 28.738 0.161 0.000 1.063 220 Q HN 0.549 nan 8.270 nan 0.000 0.516 221 A N 1.450 124.208 122.820 -0.103 0.000 2.515 221 A HA 0.145 4.465 4.320 -0.001 0.000 0.253 221 A C -0.624 176.935 177.584 -0.041 0.000 0.863 221 A CA -0.745 51.086 52.037 -0.343 0.000 1.124 221 A CB -0.267 18.608 19.000 -0.209 0.000 1.214 221 A HN 0.436 nan 8.150 nan 0.000 0.470 222 N N 0.366 119.157 118.700 0.152 0.000 2.441 222 N HA 0.107 4.847 4.740 -0.001 0.000 0.251 222 N C 0.898 176.427 175.510 0.032 0.000 1.242 222 N CA 0.275 53.363 53.050 0.062 0.000 0.898 222 N CB 1.278 39.800 38.487 0.059 0.000 1.100 222 N HN -0.043 nan 8.380 nan 0.000 0.443 223 V N 1.078 120.865 119.914 -0.212 0.000 2.446 223 V HA -0.034 4.085 4.120 -0.001 0.000 0.244 223 V C 0.197 175.956 176.094 -0.558 0.000 1.039 223 V CA 1.218 63.188 62.300 -0.549 0.000 1.045 223 V CB -0.703 30.475 31.823 -1.075 0.000 0.681 223 V HN 0.614 nan 8.190 nan 0.000 0.459 224 Y N -0.671 119.567 120.300 -0.104 0.000 2.587 224 Y HA 0.463 5.013 4.550 -0.001 0.000 0.337 224 Y C 0.312 176.198 175.900 -0.024 0.000 1.065 224 Y CA -1.115 56.953 58.100 -0.055 0.000 1.126 224 Y CB 0.791 39.217 38.460 -0.057 0.000 1.279 224 Y HN 0.007 nan 8.280 nan 0.000 0.489 225 N N 1.227 120.034 118.700 0.178 0.000 2.520 225 N HA -0.021 4.719 4.740 -0.001 0.000 0.273 225 N C -1.133 174.419 175.510 0.069 0.000 1.155 225 N CA -0.102 53.000 53.050 0.087 0.000 0.967 225 N CB 0.587 39.104 38.487 0.051 0.000 1.092 225 N HN 0.539 nan 8.380 nan 0.000 0.457 226 D N 1.987 122.418 120.400 0.053 0.000 2.422 226 D HA 0.047 4.687 4.640 -0.001 0.000 0.227 226 D C 0.876 177.186 176.300 0.016 0.000 1.190 226 D CA -0.079 53.943 54.000 0.036 0.000 0.905 226 D CB 0.424 41.256 40.800 0.053 0.000 1.034 226 D HN 0.738 nan 8.370 nan 0.000 0.507 227 T N -0.026 114.530 114.554 0.003 0.000 2.881 227 T HA -0.129 4.221 4.350 -0.001 0.000 0.270 227 T C 1.667 176.361 174.700 -0.010 0.000 1.068 227 T CA 0.886 62.981 62.100 -0.008 0.000 1.131 227 T CB 0.046 68.905 68.868 -0.016 0.000 0.871 227 T HN 0.147 nan 8.240 nan 0.000 0.479 228 S N 1.684 117.380 115.700 -0.007 0.000 2.496 228 S HA 0.153 4.622 4.470 -0.001 0.000 0.224 228 S C 1.076 175.669 174.600 -0.011 0.000 0.996 228 S CA 0.365 58.559 58.200 -0.009 0.000 0.927 228 S CB -0.195 63.001 63.200 -0.007 0.000 0.774 228 S HN 0.641 nan 8.310 nan 0.000 0.524 229 N N 0.540 119.237 118.700 -0.005 0.000 2.651 229 N HA 0.211 4.950 4.740 -0.001 0.000 0.277 229 N C -2.279 173.227 175.510 -0.006 0.000 1.787 229 N CA -1.589 51.453 53.050 -0.013 0.000 0.818 229 N CB 0.785 39.264 38.487 -0.012 0.000 1.316 229 N HN -0.065 nan 8.380 nan 0.000 0.503 230 P HA -0.178 nan 4.420 nan 0.000 0.218 230 P C 1.311 178.595 177.300 -0.027 0.000 1.146 230 P CA 0.882 63.973 63.100 -0.015 0.000 0.813 230 P CB 0.486 32.171 31.700 -0.025 0.000 0.778 231 L N 0.244 121.442 121.223 -0.041 0.000 2.275 231 L HA -0.100 4.240 4.340 -0.001 0.000 0.215 231 L C 2.622 179.446 176.870 -0.076 0.000 1.119 231 L CA 1.797 56.602 54.840 -0.058 0.000 0.790 231 L CB -0.906 41.113 42.059 -0.067 0.000 0.919 231 L HN 0.151 nan 8.230 nan 0.000 0.443 232 S N -2.071 113.587 115.700 -0.070 0.000 2.528 232 S HA -0.029 4.440 4.470 -0.001 0.000 0.219 232 S C 1.084 175.717 174.600 0.055 0.000 0.985 232 S CA 0.351 58.484 58.200 -0.112 0.000 0.914 232 S CB -0.335 62.782 63.200 -0.139 0.000 0.776 232 S HN 0.429 nan 8.310 nan 0.000 0.526 233 T N -0.245 114.358 114.554 0.082 0.000 3.401 233 T HA 0.450 4.800 4.350 -0.001 0.000 0.341 233 T C -1.906 172.817 174.700 0.038 0.000 1.674 233 T CA -1.461 60.718 62.100 0.131 0.000 1.600 233 T CB 1.296 70.240 68.868 0.126 0.000 0.974 233 T HN 0.041 nan 8.240 nan 0.000 0.672 234 P HA 0.075 nan 4.420 nan 0.000 0.222 234 P C -0.337 176.665 177.300 -0.495 0.000 1.147 234 P CA 0.493 63.495 63.100 -0.163 0.000 0.790 234 P CB 0.003 31.705 31.700 0.004 0.000 0.780 235 F N 0.031 119.927 119.950 -0.091 0.000 2.643 235 F HA 0.433 4.960 4.527 -0.001 0.000 0.314 235 F C 0.264 175.852 175.800 -0.353 0.000 1.096 235 F CA -0.900 56.899 58.000 -0.334 0.000 0.953 235 F CB 1.647 40.212 39.000 -0.724 0.000 1.345 235 F HN -0.164 nan 8.300 nan 0.000 0.468 236 N N -1.404 117.183 118.700 -0.190 0.000 2.367 236 N HA 0.170 4.909 4.740 -0.001 0.000 0.278 236 N C -0.700 174.784 175.510 -0.043 0.000 1.117 236 N CA -0.564 52.452 53.050 -0.056 0.000 0.867 236 N CB 1.805 40.304 38.487 0.020 0.000 1.649 236 N HN 0.482 nan 8.380 nan 0.000 0.479 237 T N 0.733 115.329 114.554 0.070 0.000 2.788 237 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 237 T C 1.619 176.357 174.700 0.063 0.000 1.044 237 T CA 1.885 64.038 62.100 0.088 0.000 1.139 237 T CB -0.114 68.779 68.868 0.042 0.000 0.867 237 T HN 0.634 nan 8.240 nan 0.000 0.454 238 Q N 1.159 120.966 119.800 0.012 0.000 2.096 238 Q HA -0.114 4.225 4.340 -0.001 0.000 0.204 238 Q C 2.244 178.312 176.000 0.113 0.000 0.982 238 Q CA 2.001 57.874 55.803 0.116 0.000 0.850 238 Q CB -0.952 27.890 28.738 0.173 0.000 0.901 238 Q HN 0.422 nan 8.270 nan 0.000 0.422 239 T N 0.194 114.793 114.554 0.075 0.000 2.881 239 T HA -0.085 4.265 4.350 -0.001 0.000 0.270 239 T C 1.601 176.338 174.700 0.061 0.000 1.068 239 T CA 1.100 63.232 62.100 0.054 0.000 1.131 239 T CB -0.450 68.430 68.868 0.020 0.000 0.871 239 T HN 0.477 nan 8.240 nan 0.000 0.479 240 A N 1.301 124.174 122.820 0.088 0.000 1.854 240 A HA 0.095 4.415 4.320 -0.001 0.000 0.214 240 A C 2.250 179.979 177.584 0.241 0.000 1.192 240 A CA 0.965 53.096 52.037 0.155 0.000 0.611 240 A CB -0.780 18.325 19.000 0.174 0.000 0.832 240 A HN 0.455 nan 8.150 nan 0.000 0.442 241 L N -0.338 120.985 121.223 0.166 0.000 2.131 241 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 241 L C 1.987 178.920 176.870 0.105 0.000 1.092 241 L CA 1.258 56.173 54.840 0.124 0.000 0.759 241 L CB -0.661 41.439 42.059 0.068 0.000 0.903 241 L HN 0.334 nan 8.230 nan 0.000 0.435 242 D N 0.203 120.654 120.400 0.084 0.000 2.117 242 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 242 D C 2.396 178.704 176.300 0.014 0.000 0.987 242 D CA 1.171 55.199 54.000 0.045 0.000 0.829 242 D CB -0.116 40.708 40.800 0.041 0.000 0.961 242 D HN 0.263 nan 8.370 nan 0.000 0.460 243 L N -0.379 120.843 121.223 -0.002 0.000 2.046 243 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 243 L C 2.455 179.225 176.870 -0.166 0.000 1.077 243 L CA 1.031 55.812 54.840 -0.099 0.000 0.747 243 L CB -0.465 41.497 42.059 -0.162 0.000 0.896 243 L HN 0.076 nan 8.230 nan 0.000 0.432 244 Y N 0.047 120.260 120.300 -0.146 0.000 2.133 244 Y HA -0.205 4.344 4.550 -0.001 0.000 0.287 244 Y C 2.841 178.622 175.900 -0.199 0.000 1.134 244 Y CA 1.365 59.321 58.100 -0.241 0.000 1.133 244 Y CB -0.294 37.968 38.460 -0.330 0.000 0.987 244 Y HN -0.014 nan 8.280 nan 0.000 0.502 245 R N -0.277 120.238 120.500 0.025 0.000 2.096 245 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 245 R C 2.410 178.692 176.300 -0.029 0.000 1.127 245 R CA 1.148 57.238 56.100 -0.017 0.000 0.968 245 R CB -0.628 29.665 30.300 -0.011 0.000 0.861 245 R HN 0.316 nan 8.270 nan 0.000 0.440 246 A N 0.511 123.310 122.820 -0.034 0.000 2.067 246 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 246 A C 2.090 179.642 177.584 -0.053 0.000 1.158 246 A CA 1.508 53.522 52.037 -0.039 0.000 0.661 246 A CB -0.496 18.479 19.000 -0.042 0.000 0.801 246 A HN 0.462 nan 8.150 nan 0.000 0.452 247 G N -2.285 106.468 108.800 -0.078 0.000 3.042 247 G HA2 0.375 4.335 3.960 -0.001 0.000 0.212 247 G HA3 0.375 4.335 3.960 -0.001 0.000 0.212 247 G C 1.054 175.924 174.900 -0.050 0.000 1.166 247 G CA 0.506 45.557 45.100 -0.083 0.000 0.767 247 G HN 1.571 nan 8.290 nan 0.000 0.546 248 G N -1.198 107.578 108.800 -0.040 0.000 2.179 248 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.220 248 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.220 248 G C 0.184 175.076 174.900 -0.012 0.000 0.990 248 G CA -0.008 45.082 45.100 -0.016 0.000 0.646 248 G HN 0.666 nan 8.290 nan 0.000 0.517 249 V N 2.554 122.436 119.914 -0.055 0.000 2.427 249 V HA 0.389 4.508 4.120 -0.001 0.000 0.268 249 V C -1.419 174.635 176.094 -0.066 0.000 1.046 249 V CA -1.259 60.989 62.300 -0.087 0.000 0.970 249 V CB 1.058 32.693 31.823 -0.313 0.000 1.001 249 V HN 0.146 nan 8.190 nan 0.000 0.476 250 P HA 0.126 nan 4.420 nan 0.000 0.268 250 P C 0.630 177.907 177.300 -0.038 0.000 1.205 250 P CA 0.002 63.096 63.100 -0.012 0.000 0.771 250 P CB 0.849 32.562 31.700 0.022 0.000 0.858 251 A N 3.836 126.629 122.820 -0.045 0.000 1.972 251 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 251 A C 1.600 179.158 177.584 -0.043 0.000 1.169 251 A CA 1.696 53.695 52.037 -0.063 0.000 0.635 251 A CB -1.178 17.784 19.000 -0.063 0.000 0.810 251 A HN 0.691 nan 8.150 nan 0.000 0.446 252 N N -0.473 118.214 118.700 -0.023 0.000 2.521 252 N HA -0.046 4.694 4.740 -0.001 0.000 0.188 252 N C 0.687 176.205 175.510 0.013 0.000 1.146 252 N CA 0.842 53.882 53.050 -0.017 0.000 0.893 252 N CB -0.206 38.262 38.487 -0.032 0.000 0.975 252 N HN 0.518 nan 8.380 nan 0.000 0.451 253 K N -0.083 120.348 120.400 0.052 0.000 2.374 253 K HA 0.331 4.651 4.320 -0.001 0.000 0.202 253 K C -0.227 176.499 176.600 0.209 0.000 1.040 253 K CA -0.095 56.294 56.287 0.171 0.000 1.085 253 K CB 0.919 33.571 32.500 0.254 0.000 0.873 253 K HN 0.187 nan 8.250 nan 0.000 0.539 254 I N 2.059 122.653 120.570 0.040 0.000 2.330 254 I HA 0.181 4.351 4.170 -0.001 0.000 0.289 254 I C -0.397 175.706 176.117 -0.023 0.000 1.001 254 I CA -0.982 60.300 61.300 -0.029 0.000 1.193 254 I CB 1.705 39.579 38.000 -0.211 0.000 1.345 254 I HN -0.294 nan 8.210 nan 0.000 0.461 255 V N 7.019 126.947 119.914 0.023 0.000 2.439 255 V HA 0.245 4.365 4.120 -0.001 0.000 0.282 255 V C 0.289 176.351 176.094 -0.054 0.000 1.039 255 V CA -0.681 61.599 62.300 -0.033 0.000 0.913 255 V CB 2.089 33.900 31.823 -0.020 0.000 0.983 255 V HN 0.534 nan 8.190 nan 0.000 0.460 256 L N 4.902 126.067 121.223 -0.096 0.000 2.342 256 L HA 0.409 4.749 4.340 -0.001 0.000 0.285 256 L C 0.915 177.704 176.870 -0.135 0.000 1.095 256 L CA 0.105 54.891 54.840 -0.091 0.000 0.843 256 L CB 0.244 42.265 42.059 -0.063 0.000 1.201 256 L HN 0.863 nan 8.230 nan 0.000 0.445 257 G N 5.775 114.540 108.800 -0.058 0.000 2.432 257 G HA2 0.454 4.414 3.960 -0.001 0.000 0.257 257 G HA3 0.454 4.414 3.960 -0.001 0.000 0.257 257 G C -0.445 174.521 174.900 0.110 0.000 1.238 257 G CA -0.469 44.663 45.100 0.052 0.000 0.838 257 G HN 0.631 nan 8.290 nan 0.000 0.547 258 M N 3.148 122.822 119.600 0.125 0.000 2.518 258 M HA 0.374 4.853 4.480 -0.001 0.000 0.300 258 M C -2.515 173.920 176.300 0.224 0.000 1.175 258 M CA -1.892 53.497 55.300 0.148 0.000 0.890 258 M CB 3.492 36.072 32.600 -0.033 0.000 1.710 258 M HN 0.298 nan 8.290 nan 0.000 0.453 259 P HA 0.310 nan 4.420 nan 0.000 0.286 259 P C -0.917 176.327 177.300 -0.094 0.000 1.261 259 P CA -0.357 62.598 63.100 -0.241 0.000 0.821 259 P CB 1.136 32.388 31.700 -0.748 0.000 1.013 260 L N 3.359 124.611 121.223 0.048 0.000 3.154 260 L HA 0.323 4.662 4.340 -0.001 0.000 0.266 260 L C -0.375 176.653 176.870 0.262 0.000 1.300 260 L CA -0.405 54.503 54.840 0.114 0.000 1.028 260 L CB -0.511 41.636 42.059 0.146 0.000 1.412 260 L HN 0.488 nan 8.230 nan 0.000 0.564 261 Y N -3.093 117.292 120.300 0.142 0.000 2.689 261 Y HA 0.829 5.379 4.550 -0.001 0.000 0.333 261 Y C -0.362 175.671 175.900 0.221 0.000 1.208 261 Y CA -1.343 56.857 58.100 0.166 0.000 1.055 261 Y CB 0.852 39.368 38.460 0.095 0.000 1.304 261 Y HN -0.117 nan 8.280 nan 0.000 0.455 262 G N 0.980 110.011 108.800 0.384 0.000 2.533 262 G HA2 0.665 4.625 3.960 -0.001 0.000 0.304 262 G HA3 0.665 4.625 3.960 -0.001 0.000 0.304 262 G C -1.590 173.551 174.900 0.402 0.000 1.263 262 G CA -1.468 43.844 45.100 0.354 0.000 0.964 262 G HN 0.527 nan 8.290 nan 0.000 0.479 263 R N 0.835 121.483 120.500 0.246 0.000 2.295 263 R HA 0.449 4.788 4.340 -0.001 0.000 0.324 263 R C 0.007 176.194 176.300 -0.189 0.000 0.968 263 R CA -0.415 55.703 56.100 0.029 0.000 0.837 263 R CB 1.512 31.785 30.300 -0.044 0.000 1.133 263 R HN 0.696 nan 8.270 nan 0.000 0.450 264 S N 2.296 117.847 115.700 -0.247 0.000 2.617 264 S HA 0.716 5.186 4.470 -0.001 0.000 0.283 264 S C -0.414 173.653 174.600 -0.888 0.000 1.189 264 S CA -0.584 57.355 58.200 -0.435 0.000 1.036 264 S CB 1.056 64.185 63.200 -0.118 0.000 1.014 264 S HN 0.375 nan 8.310 nan 0.000 0.522 265 F N 0.286 119.955 119.950 -0.470 0.000 2.562 265 F HA 0.680 5.207 4.527 -0.001 0.000 0.319 265 F C 0.362 176.034 175.800 -0.212 0.000 1.154 265 F CA -0.774 57.014 58.000 -0.354 0.000 0.931 265 F CB 1.815 40.519 39.000 -0.494 0.000 1.198 265 F HN 0.935 nan 8.300 nan 0.000 0.444 266 A N 2.389 125.388 122.820 0.298 0.000 2.282 266 A HA 0.602 4.922 4.320 -0.001 0.000 0.319 266 A C 0.284 178.097 177.584 0.381 0.000 1.121 266 A CA -0.701 51.614 52.037 0.464 0.000 0.836 266 A CB 0.305 19.651 19.000 0.576 0.000 1.146 266 A HN 0.875 nan 8.150 nan 0.000 0.494 267 N N -0.230 118.661 118.700 0.319 0.000 2.727 267 N HA -0.137 4.602 4.740 -0.001 0.000 0.251 267 N C -0.317 175.327 175.510 0.223 0.000 1.040 267 N CA 1.538 54.724 53.050 0.227 0.000 0.712 267 N CB -1.204 37.388 38.487 0.176 0.000 0.912 267 N HN 0.885 nan 8.380 nan 0.000 0.545 268 T N -1.512 113.193 114.554 0.251 0.000 2.903 268 T HA 0.298 4.647 4.350 -0.001 0.000 0.299 268 T C 0.396 175.230 174.700 0.224 0.000 1.093 268 T CA -0.567 61.653 62.100 0.199 0.000 1.002 268 T CB 1.554 70.520 68.868 0.162 0.000 1.127 268 T HN -0.078 nan 8.240 nan 0.000 0.488 269 D N 1.404 121.849 120.400 0.075 0.000 2.323 269 D HA 0.312 4.951 4.640 -0.001 0.000 0.209 269 D C 0.976 177.075 176.300 -0.336 0.000 0.973 269 D CA 1.324 55.321 54.000 -0.005 0.000 0.874 269 D CB 0.381 41.158 40.800 -0.038 0.000 0.930 269 D HN 0.898 nan 8.370 nan 0.000 0.521 270 G N -0.090 108.493 108.800 -0.361 0.000 2.343 270 G HA2 0.088 4.048 3.960 -0.001 0.000 0.289 270 G HA3 0.088 4.048 3.960 -0.001 0.000 0.289 270 G C -2.937 171.653 174.900 -0.515 0.000 1.295 270 G CA -0.964 43.775 45.100 -0.601 0.000 0.869 270 G HN -0.234 nan 8.290 nan 0.000 0.522 271 P HA 0.362 nan 4.420 nan 0.000 0.268 271 P C 0.944 177.968 177.300 -0.460 0.000 1.205 271 P CA 1.750 64.435 63.100 -0.692 0.000 0.771 271 P CB 0.990 32.097 31.700 -0.988 0.000 0.858 272 G N 1.063 109.608 108.800 -0.425 0.000 2.143 272 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.248 272 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.248 272 G C 0.042 174.826 174.900 -0.192 0.000 0.991 272 G CA 0.034 44.980 45.100 -0.258 0.000 0.689 272 G HN 0.582 nan 8.290 nan 0.000 0.522 273 K N -0.393 119.881 120.400 -0.210 0.000 2.350 273 K HA 0.577 4.897 4.320 -0.001 0.000 0.241 273 K C -2.722 173.851 176.600 -0.044 0.000 0.994 273 K CA -2.179 54.037 56.287 -0.118 0.000 0.839 273 K CB 1.642 34.069 32.500 -0.121 0.000 1.244 273 K HN -0.075 nan 8.250 nan 0.000 0.443 274 P HA 0.050 nan 4.420 nan 0.000 0.269 274 P C -1.122 176.264 177.300 0.142 0.000 1.217 274 P CA 0.273 63.400 63.100 0.044 0.000 0.783 274 P CB 0.162 31.861 31.700 -0.001 0.000 0.898 275 Y N -1.222 119.080 120.300 0.003 0.000 2.670 275 Y HA 0.571 5.121 4.550 -0.001 0.000 0.334 275 Y C -1.524 174.428 175.900 0.087 0.000 1.185 275 Y CA -1.167 56.970 58.100 0.062 0.000 1.053 275 Y CB 1.486 40.008 38.460 0.103 0.000 1.298 275 Y HN 0.303 nan 8.280 nan 0.000 0.459 276 N N 1.340 120.099 118.700 0.099 0.000 2.581 276 N HA 0.509 5.248 4.740 -0.001 0.000 0.279 276 N C -0.747 174.871 175.510 0.181 0.000 1.124 276 N CA 0.125 53.166 53.050 -0.015 0.000 0.833 276 N CB 1.378 39.870 38.487 0.007 0.000 1.338 276 N HN 1.463 nan 8.380 nan 0.000 0.533 277 G N 0.625 109.553 108.800 0.213 0.000 2.730 277 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.686 277 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.686 277 G C 0.288 175.419 174.900 0.385 0.000 1.343 277 G CA -0.238 45.023 45.100 0.268 0.000 0.826 277 G HN 0.984 nan 8.290 nan 0.000 0.582 278 V N -0.955 119.120 119.914 0.268 0.000 3.432 278 V HA 0.687 4.807 4.120 -0.001 0.000 0.298 278 V C 1.791 178.098 176.094 0.355 0.000 1.464 278 V CA 1.272 63.678 62.300 0.177 0.000 1.046 278 V CB -0.219 31.600 31.823 -0.006 0.000 0.887 278 V HN 3.015 nan 8.190 nan 0.000 0.441 279 G N 1.664 110.685 108.800 0.369 0.000 2.601 279 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.252 279 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.252 279 G C -0.298 174.744 174.900 0.235 0.000 1.294 279 G CA 0.510 45.834 45.100 0.373 0.000 0.912 279 G HN 0.814 nan 8.290 nan 0.000 0.574 280 Q N -0.501 119.440 119.800 0.235 0.000 2.214 280 Q HA 0.713 5.052 4.340 -0.001 0.000 0.168 280 Q C 0.818 176.508 176.000 -0.517 0.000 1.047 280 Q CA 0.135 55.911 55.803 -0.044 0.000 1.102 280 Q CB 0.258 28.982 28.738 -0.023 0.000 1.458 280 Q HN 1.799 nan 8.270 nan 0.000 0.561 281 G N -1.598 106.606 108.800 -0.993 0.000 2.606 281 G HA2 0.376 4.335 3.960 -0.001 0.000 0.300 281 G HA3 0.376 4.335 3.960 -0.001 0.000 0.300 281 G C -0.345 173.835 174.900 -1.200 0.000 1.360 281 G CA -0.407 43.672 45.100 -1.702 0.000 0.783 281 G HN 0.351 nan 8.290 nan 0.000 0.484 282 S N -1.150 114.001 115.700 -0.915 0.000 2.357 282 S HA -0.013 4.457 4.470 -0.001 0.000 0.221 282 S C 1.228 175.173 174.600 -1.091 0.000 1.031 282 S CA 1.764 59.489 58.200 -0.792 0.000 0.982 282 S CB -0.153 62.721 63.200 -0.543 0.000 0.853 282 S HN 0.609 nan 8.310 nan 0.000 0.458 283 W N 0.793 121.965 121.300 -0.214 0.000 2.520 283 W HA 0.416 5.076 4.660 -0.001 0.000 0.272 283 W C 0.102 176.518 176.519 -0.171 0.000 0.984 283 W CA -0.528 56.730 57.345 -0.146 0.000 1.314 283 W CB 0.699 30.104 29.460 -0.092 0.000 0.945 283 W HN 0.016 nan 8.180 nan 0.000 0.596 284 E N 0.295 120.449 120.200 -0.076 0.000 2.383 284 E HA 0.209 4.558 4.350 -0.001 0.000 0.275 284 E C -1.012 175.450 176.600 -0.230 0.000 0.918 284 E CA -0.970 55.363 56.400 -0.112 0.000 0.764 284 E CB 1.513 31.169 29.700 -0.073 0.000 1.252 284 E HN -0.103 nan 8.360 nan 0.000 0.449 285 N N 0.514 119.114 118.700 -0.166 0.000 2.454 285 N HA 0.172 4.912 4.740 -0.001 0.000 0.260 285 N C 0.688 176.100 175.510 -0.164 0.000 1.218 285 N CA 0.881 53.831 53.050 -0.166 0.000 0.904 285 N CB 0.454 38.902 38.487 -0.066 0.000 1.065 285 N HN 0.809 nan 8.380 nan 0.000 0.462 286 G N 0.860 109.545 108.800 -0.192 0.000 2.176 286 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.253 286 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.253 286 G C -0.156 174.649 174.900 -0.159 0.000 0.979 286 G CA -0.082 44.949 45.100 -0.115 0.000 0.641 286 G HN 0.475 nan 8.290 nan 0.000 0.530 287 V N -0.240 119.460 119.914 -0.358 0.000 2.588 287 V HA 0.774 4.894 4.120 -0.001 0.000 0.304 287 V C -0.632 175.211 176.094 -0.417 0.000 1.042 287 V CA -0.847 61.337 62.300 -0.194 0.000 0.877 287 V CB 1.419 33.166 31.823 -0.128 0.000 0.996 287 V HN 0.313 nan 8.190 nan 0.000 0.425 288 W N 1.328 122.697 121.300 0.116 0.000 2.739 288 W HA 0.541 5.201 4.660 -0.001 0.000 0.331 288 W C -0.293 176.290 176.519 0.106 0.000 1.049 288 W CA -0.679 56.703 57.345 0.062 0.000 1.234 288 W CB 0.991 30.460 29.460 0.014 0.000 1.404 288 W HN 0.419 nan 8.180 nan 0.000 0.477 289 D N 1.676 122.249 120.400 0.288 0.000 2.493 289 D HA -0.132 4.508 4.640 -0.001 0.000 0.240 289 D C 0.918 177.325 176.300 0.178 0.000 1.142 289 D CA 0.286 54.434 54.000 0.246 0.000 0.872 289 D CB 0.469 41.402 40.800 0.221 0.000 1.173 289 D HN 0.452 nan 8.370 nan 0.000 0.467 290 Y N 4.094 124.432 120.300 0.064 0.000 2.151 290 Y HA -0.293 4.257 4.550 -0.001 0.000 0.284 290 Y C 1.915 177.781 175.900 -0.058 0.000 1.166 290 Y CA 2.011 60.088 58.100 -0.038 0.000 1.163 290 Y CB -0.010 38.466 38.460 0.027 0.000 0.974 290 Y HN 0.444 nan 8.280 nan 0.000 0.511 291 K N -0.105 120.172 120.400 -0.205 0.000 2.574 291 K HA 0.131 4.451 4.320 -0.001 0.000 0.193 291 K C 1.447 177.924 176.600 -0.206 0.000 1.035 291 K CA 0.990 57.102 56.287 -0.291 0.000 0.982 291 K CB -0.270 32.169 32.500 -0.103 0.000 0.795 291 K HN 0.294 nan 8.250 nan 0.000 0.491 292 A N 1.098 123.830 122.820 -0.146 0.000 2.348 292 A HA 0.313 4.633 4.320 -0.001 0.000 0.224 292 A C 0.350 177.830 177.584 -0.174 0.000 1.227 292 A CA -0.443 51.538 52.037 -0.093 0.000 0.885 292 A CB 0.134 19.153 19.000 0.032 0.000 0.933 292 A HN 0.196 nan 8.150 nan 0.000 0.506 293 L N 0.759 121.799 121.223 -0.305 0.000 2.333 293 L HA 0.469 4.809 4.340 -0.001 0.000 0.269 293 L C -2.461 174.239 176.870 -0.284 0.000 1.010 293 L CA -2.483 52.131 54.840 -0.377 0.000 0.818 293 L CB 2.041 43.638 42.059 -0.770 0.000 1.306 293 L HN -0.013 nan 8.230 nan 0.000 0.430 294 P HA 0.181 nan 4.420 nan 0.000 0.277 294 P C -1.344 175.887 177.300 -0.115 0.000 1.240 294 P CA -0.559 62.501 63.100 -0.067 0.000 0.798 294 P CB 0.962 32.706 31.700 0.074 0.000 0.979 295 Q N 0.378 120.092 119.800 -0.143 0.000 2.396 295 Q HA 0.462 4.802 4.340 -0.001 0.000 0.221 295 Q C 0.313 176.250 176.000 -0.105 0.000 1.025 295 Q CA -0.674 55.032 55.803 -0.161 0.000 0.946 295 Q CB 0.356 28.941 28.738 -0.255 0.000 1.224 295 Q HN 0.530 nan 8.270 nan 0.000 0.539 296 A N 0.322 123.082 122.820 -0.101 0.000 2.477 296 A HA 0.425 4.745 4.320 -0.001 0.000 0.246 296 A C 1.066 178.607 177.584 -0.072 0.000 1.078 296 A CA 0.652 52.645 52.037 -0.074 0.000 0.770 296 A CB -0.673 18.285 19.000 -0.070 0.000 1.011 296 A HN 0.957 nan 8.150 nan 0.000 0.494 297 G N 0.326 109.095 108.800 -0.051 0.000 2.175 297 G HA2 0.199 4.159 3.960 -0.001 0.000 0.244 297 G HA3 0.199 4.159 3.960 -0.001 0.000 0.244 297 G C 0.396 175.277 174.900 -0.032 0.000 0.982 297 G CA 0.410 45.483 45.100 -0.045 0.000 0.641 297 G HN 2.179 nan 8.290 nan 0.000 0.527 298 A N -0.462 122.347 122.820 -0.019 0.000 2.337 298 A HA 0.905 5.225 4.320 -0.001 0.000 0.331 298 A C 0.045 177.646 177.584 0.028 0.000 1.137 298 A CA 0.393 52.443 52.037 0.022 0.000 0.807 298 A CB 1.519 20.547 19.000 0.046 0.000 1.250 298 A HN 0.686 nan 8.150 nan 0.000 0.468 299 T N 1.684 116.270 114.554 0.054 0.000 2.841 299 T HA 0.396 4.746 4.350 -0.001 0.000 0.283 299 T C -0.512 174.095 174.700 -0.154 0.000 1.000 299 T CA -0.381 61.686 62.100 -0.056 0.000 0.977 299 T CB 1.181 70.002 68.868 -0.078 0.000 0.979 299 T HN 0.687 nan 8.240 nan 0.000 0.446 300 E N 2.193 122.254 120.200 -0.231 0.000 2.331 300 E HA 0.271 4.620 4.350 -0.001 0.000 0.272 300 E C -0.413 175.819 176.600 -0.613 0.000 1.036 300 E CA -0.593 55.637 56.400 -0.284 0.000 0.864 300 E CB 0.690 30.308 29.700 -0.137 0.000 1.035 300 E HN 0.529 nan 8.360 nan 0.000 0.408 301 H N 0.539 119.332 119.070 -0.462 0.000 2.717 301 H HA 0.392 4.948 4.556 -0.001 0.000 0.366 301 H C -0.952 174.100 175.328 -0.459 0.000 1.132 301 H CA -0.675 55.054 56.048 -0.532 0.000 1.180 301 H CB 1.752 30.950 29.762 -0.940 0.000 1.678 301 H HN 0.167 nan 8.280 nan 0.000 0.537 302 V N 3.706 123.543 119.914 -0.129 0.000 2.604 302 V HA 0.179 4.299 4.120 -0.001 0.000 0.305 302 V C -0.560 175.528 176.094 -0.011 0.000 1.043 302 V CA -0.792 61.462 62.300 -0.077 0.000 0.888 302 V CB 2.249 34.035 31.823 -0.062 0.000 0.995 302 V HN 0.392 nan 8.190 nan 0.000 0.429 303 L N 7.500 128.722 121.223 -0.002 0.000 2.387 303 L HA 0.443 4.783 4.340 -0.001 0.000 0.259 303 L C -1.716 175.147 176.870 -0.012 0.000 1.050 303 L CA -1.963 52.880 54.840 0.006 0.000 0.922 303 L CB 0.952 43.005 42.059 -0.010 0.000 1.280 303 L HN 0.370 nan 8.230 nan 0.000 0.449 304 P HA -0.181 nan 4.420 nan 0.000 0.216 304 P C 1.002 178.319 177.300 0.030 0.000 1.150 304 P CA 1.261 64.368 63.100 0.011 0.000 0.843 304 P CB 0.300 32.007 31.700 0.013 0.000 0.787 305 D N 0.247 120.662 120.400 0.024 0.000 2.178 305 D HA -0.158 4.481 4.640 -0.001 0.000 0.202 305 D C 1.691 178.055 176.300 0.107 0.000 0.974 305 D CA 1.254 55.275 54.000 0.035 0.000 0.841 305 D CB -1.256 39.542 40.800 -0.003 0.000 0.953 305 D HN 0.336 nan 8.370 nan 0.000 0.478 306 I N -4.222 116.386 120.570 0.063 0.000 3.956 306 I HA 0.298 4.468 4.170 -0.001 0.000 0.333 306 I C 0.365 176.472 176.117 -0.018 0.000 1.302 306 I CA -0.409 60.940 61.300 0.082 0.000 1.122 306 I CB -0.358 37.630 38.000 -0.021 0.000 1.013 306 I HN -0.255 nan 8.210 nan 0.000 0.405 307 M N 1.589 121.174 119.600 -0.025 0.000 2.399 307 M HA -0.163 4.317 4.480 -0.001 0.000 0.191 307 M C -0.245 175.994 176.300 -0.101 0.000 0.732 307 M CA 0.719 55.976 55.300 -0.072 0.000 0.512 307 M CB -1.600 30.919 32.600 -0.135 0.000 1.191 307 M HN 0.675 nan 8.290 nan 0.000 0.894 308 A N 0.568 123.322 122.820 -0.111 0.000 2.539 308 A HA 0.958 5.278 4.320 -0.001 0.000 0.296 308 A C -0.097 177.458 177.584 -0.049 0.000 1.073 308 A CA 0.142 52.109 52.037 -0.117 0.000 0.700 308 A CB 1.872 20.684 19.000 -0.314 0.000 1.296 308 A HN 0.718 nan 8.150 nan 0.000 0.405 309 S N -0.195 115.501 115.700 -0.006 0.000 2.618 309 S HA 0.939 5.409 4.470 -0.001 0.000 0.277 309 S C -0.944 173.662 174.600 0.010 0.000 1.138 309 S CA -0.551 57.615 58.200 -0.057 0.000 0.844 309 S CB 1.435 64.519 63.200 -0.192 0.000 1.127 309 S HN 1.958 nan 8.310 nan 0.000 0.474 310 Y N -1.607 118.623 120.300 -0.117 0.000 2.641 310 Y HA 0.787 5.337 4.550 -0.001 0.000 0.333 310 Y C -0.778 175.147 175.900 0.041 0.000 1.174 310 Y CA -0.939 57.109 58.100 -0.086 0.000 1.057 310 Y CB 0.646 39.158 38.460 0.087 0.000 1.322 310 Y HN 0.937 nan 8.280 nan 0.000 0.457 311 S N 1.359 117.243 115.700 0.306 0.000 2.608 311 S HA 0.760 5.230 4.470 -0.001 0.000 0.291 311 S C -1.616 173.304 174.600 0.534 0.000 1.146 311 S CA -0.540 57.865 58.200 0.341 0.000 1.043 311 S CB 1.935 65.379 63.200 0.407 0.000 1.037 311 S HN 0.931 nan 8.310 nan 0.000 0.520 312 Y N 0.879 121.379 120.300 0.334 0.000 2.470 312 Y HA 0.492 5.042 4.550 -0.001 0.000 0.341 312 Y C -1.795 174.241 175.900 0.227 0.000 1.021 312 Y CA -1.006 57.282 58.100 0.313 0.000 1.025 312 Y CB 2.021 40.710 38.460 0.383 0.000 1.266 312 Y HN 0.836 nan 8.280 nan 0.000 0.448 313 D N 4.393 124.517 120.400 -0.460 0.000 2.464 313 D HA 0.400 5.040 4.640 -0.001 0.000 0.243 313 D C 0.376 176.272 176.300 -0.673 0.000 1.104 313 D CA 0.199 53.995 54.000 -0.340 0.000 0.883 313 D CB 1.471 42.189 40.800 -0.136 0.000 1.050 313 D HN 0.771 nan 8.370 nan 0.000 0.524 314 A N 2.815 125.355 122.820 -0.467 0.000 2.070 314 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 314 A C 1.916 179.446 177.584 -0.089 0.000 1.159 314 A CA 1.386 53.292 52.037 -0.218 0.000 0.656 314 A CB -0.190 18.905 19.000 0.158 0.000 0.800 314 A HN 0.555 nan 8.150 nan 0.000 0.453 315 T N 0.515 115.016 114.554 -0.088 0.000 2.770 315 T HA -0.060 4.290 4.350 -0.001 0.000 0.263 315 T C 1.503 176.178 174.700 -0.041 0.000 1.039 315 T CA 1.349 63.425 62.100 -0.040 0.000 1.142 315 T CB -0.222 68.624 68.868 -0.036 0.000 0.868 315 T HN 0.517 nan 8.240 nan 0.000 0.435 316 N N 0.439 119.096 118.700 -0.071 0.000 2.280 316 N HA 0.093 4.833 4.740 -0.001 0.000 0.192 316 N C -0.139 175.381 175.510 0.016 0.000 1.109 316 N CA 0.152 53.181 53.050 -0.034 0.000 0.855 316 N CB 0.354 38.802 38.487 -0.064 0.000 0.974 316 N HN 0.132 nan 8.380 nan 0.000 0.482 317 K N 0.055 120.423 120.400 -0.053 0.000 3.096 317 K HA -0.182 4.138 4.320 -0.001 0.000 0.266 317 K C -0.980 175.728 176.600 0.179 0.000 1.043 317 K CA 0.298 56.610 56.287 0.042 0.000 0.758 317 K CB -2.239 30.356 32.500 0.158 0.000 1.260 317 K HN 0.172 nan 8.250 nan 0.000 0.481 318 F N 0.533 120.395 119.950 -0.147 0.000 2.411 318 F HA 0.561 5.087 4.527 -0.001 0.000 0.352 318 F C -0.242 175.613 175.800 0.093 0.000 1.123 318 F CA -1.643 56.356 58.000 -0.000 0.000 1.044 318 F CB 0.903 39.870 39.000 -0.056 0.000 1.135 318 F HN 0.045 nan 8.300 nan 0.000 0.461 319 L N 7.214 128.382 121.223 -0.092 0.000 2.346 319 L HA 0.698 5.038 4.340 -0.001 0.000 0.276 319 L C -1.427 175.400 176.870 -0.071 0.000 1.006 319 L CA -0.344 54.576 54.840 0.133 0.000 0.817 319 L CB 1.344 43.523 42.059 0.199 0.000 1.272 319 L HN 0.496 nan 8.230 nan 0.000 0.421 320 I N 3.536 124.189 120.570 0.139 0.000 2.499 320 I HA 0.312 4.481 4.170 -0.001 0.000 0.288 320 I C -0.476 175.871 176.117 0.383 0.000 1.048 320 I CA -0.575 60.834 61.300 0.182 0.000 1.062 320 I CB 2.038 40.136 38.000 0.164 0.000 1.238 320 I HN 0.594 nan 8.210 nan 0.000 0.426 321 S N 7.283 123.184 115.700 0.335 0.000 2.410 321 S HA 0.606 5.075 4.470 -0.001 0.000 0.304 321 S C -0.960 173.835 174.600 0.324 0.000 1.095 321 S CA -0.268 58.118 58.200 0.310 0.000 1.089 321 S CB -0.096 63.275 63.200 0.284 0.000 0.968 321 S HN 0.495 nan 8.310 nan 0.000 0.480 322 Y N 0.885 121.274 120.300 0.148 0.000 2.638 322 Y HA 0.642 5.192 4.550 -0.001 0.000 0.335 322 Y C -1.252 174.684 175.900 0.059 0.000 1.155 322 Y CA -1.457 56.683 58.100 0.067 0.000 1.046 322 Y CB 0.484 39.022 38.460 0.131 0.000 1.303 322 Y HN 0.253 nan 8.280 nan 0.000 0.460 323 D N 2.457 122.883 120.400 0.043 0.000 2.225 323 D HA 0.204 4.844 4.640 -0.001 0.000 0.248 323 D C -0.554 175.735 176.300 -0.018 0.000 1.096 323 D CA -0.083 53.882 54.000 -0.058 0.000 0.863 323 D CB 1.047 41.813 40.800 -0.057 0.000 1.156 323 D HN 0.694 nan 8.370 nan 0.000 0.450 324 N N 1.436 120.121 118.700 -0.025 0.000 2.518 324 N HA 0.369 5.109 4.740 -0.001 0.000 0.284 324 N C -2.353 173.189 175.510 0.053 0.000 1.230 324 N CA -1.683 51.438 53.050 0.117 0.000 0.941 324 N CB 0.284 38.833 38.487 0.103 0.000 1.219 324 N HN -0.119 nan 8.380 nan 0.000 0.560 325 P HA -0.210 nan 4.420 nan 0.000 0.216 325 P C 1.407 178.732 177.300 0.042 0.000 1.154 325 P CA 1.897 65.039 63.100 0.070 0.000 0.865 325 P CB 0.224 31.979 31.700 0.091 0.000 0.789 326 Q N -0.416 119.402 119.800 0.030 0.000 2.096 326 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 326 Q C 1.906 177.911 176.000 0.009 0.000 0.982 326 Q CA 1.613 57.425 55.803 0.015 0.000 0.850 326 Q CB -0.444 28.293 28.738 -0.001 0.000 0.901 326 Q HN 0.058 nan 8.270 nan 0.000 0.422 327 V N 0.564 120.475 119.914 -0.005 0.000 2.427 327 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 327 V C 2.279 178.378 176.094 0.007 0.000 1.051 327 V CA 1.583 63.874 62.300 -0.014 0.000 1.048 327 V CB -0.876 30.923 31.823 -0.041 0.000 0.666 327 V HN 0.481 nan 8.190 nan 0.000 0.456 328 A N 0.214 123.049 122.820 0.026 0.000 1.933 328 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 328 A C 2.198 179.825 177.584 0.071 0.000 1.175 328 A CA 2.048 54.127 52.037 0.069 0.000 0.628 328 A CB -0.712 18.342 19.000 0.090 0.000 0.814 328 A HN 0.585 nan 8.150 nan 0.000 0.444 329 N N 0.050 118.781 118.700 0.053 0.000 2.216 329 N HA -0.060 4.680 4.740 -0.001 0.000 0.183 329 N C 1.729 177.266 175.510 0.045 0.000 1.017 329 N CA 1.216 54.296 53.050 0.049 0.000 0.861 329 N CB -0.172 38.339 38.487 0.040 0.000 0.986 329 N HN 0.508 nan 8.380 nan 0.000 0.428 330 L N 0.973 122.218 121.223 0.037 0.000 2.093 330 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 330 L C 2.371 179.274 176.870 0.056 0.000 1.085 330 L CA 1.035 55.900 54.840 0.042 0.000 0.755 330 L CB -0.185 41.888 42.059 0.022 0.000 0.904 330 L HN 0.076 nan 8.230 nan 0.000 0.435 331 K N -0.642 119.780 120.400 0.037 0.000 2.217 331 K HA -0.056 4.264 4.320 -0.001 0.000 0.202 331 K C 2.237 178.889 176.600 0.087 0.000 1.051 331 K CA 1.074 57.394 56.287 0.054 0.000 0.952 331 K CB 0.001 32.508 32.500 0.012 0.000 0.736 331 K HN 0.157 nan 8.250 nan 0.000 0.453 332 S N 0.501 116.233 115.700 0.054 0.000 2.383 332 S HA -0.097 4.372 4.470 -0.001 0.000 0.227 332 S C 2.046 176.651 174.600 0.008 0.000 1.026 332 S CA 1.323 59.530 58.200 0.012 0.000 0.981 332 S CB -0.260 62.953 63.200 0.021 0.000 0.818 332 S HN 0.564 nan 8.310 nan 0.000 0.472 333 G N -0.246 108.588 108.800 0.056 0.000 2.421 333 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 333 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 333 G C 1.226 176.193 174.900 0.112 0.000 1.143 333 G CA 0.453 45.595 45.100 0.070 0.000 0.784 333 G HN 0.525 nan 8.290 nan 0.000 0.541 334 Y N 1.252 121.549 120.300 -0.004 0.000 2.200 334 Y HA -0.007 4.543 4.550 -0.001 0.000 0.290 334 Y C 2.534 178.425 175.900 -0.014 0.000 1.137 334 Y CA 0.977 59.074 58.100 -0.004 0.000 1.163 334 Y CB -0.205 38.225 38.460 -0.049 0.000 0.988 334 Y HN 0.169 nan 8.280 nan 0.000 0.518 335 I N 0.164 120.729 120.570 -0.009 0.000 2.127 335 I HA -0.376 3.793 4.170 -0.001 0.000 0.241 335 I C 2.393 178.470 176.117 -0.067 0.000 1.075 335 I CA 1.847 63.085 61.300 -0.104 0.000 1.334 335 I CB -0.415 37.505 38.000 -0.133 0.000 1.040 335 I HN 0.165 nan 8.210 nan 0.000 0.405 336 K N 0.106 120.477 120.400 -0.048 0.000 2.026 336 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 336 K C 2.354 178.980 176.600 0.044 0.000 1.048 336 K CA 1.762 58.084 56.287 0.059 0.000 0.929 336 K CB -0.333 32.194 32.500 0.045 0.000 0.713 336 K HN 0.184 nan 8.250 nan 0.000 0.439 337 S N 1.092 116.791 115.700 -0.001 0.000 2.370 337 S HA -0.095 4.375 4.470 -0.001 0.000 0.226 337 S C 1.725 176.287 174.600 -0.063 0.000 1.033 337 S CA 1.058 59.252 58.200 -0.011 0.000 1.011 337 S CB -0.093 63.118 63.200 0.018 0.000 0.852 337 S HN 0.225 nan 8.310 nan 0.000 0.457 338 L N 0.500 121.622 121.223 -0.168 0.000 2.592 338 L HA 0.257 4.597 4.340 -0.001 0.000 0.227 338 L C 1.516 178.327 176.870 -0.099 0.000 1.127 338 L CA 0.411 55.139 54.840 -0.186 0.000 0.884 338 L CB -0.637 41.190 42.059 -0.387 0.000 1.065 338 L HN 0.575 nan 8.230 nan 0.000 0.457 339 G N 1.184 109.966 108.800 -0.030 0.000 2.246 339 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.273 339 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.273 339 G C -0.019 174.890 174.900 0.015 0.000 1.055 339 G CA -0.216 44.896 45.100 0.020 0.000 0.851 339 G HN 0.095 nan 8.290 nan 0.000 0.500 340 L N -0.215 121.021 121.223 0.020 0.000 2.476 340 L HA 0.556 4.896 4.340 -0.001 0.000 0.264 340 L C 2.034 178.955 176.870 0.085 0.000 1.224 340 L CA 1.100 55.939 54.840 -0.002 0.000 0.821 340 L CB 0.357 42.378 42.059 -0.063 0.000 1.101 340 L HN 0.237 nan 8.230 nan 0.000 0.488 341 G N -0.521 108.291 108.800 0.021 0.000 2.744 341 G HA2 0.415 4.375 3.960 -0.001 0.000 0.211 341 G HA3 0.415 4.375 3.960 -0.001 0.000 0.211 341 G C 0.589 175.510 174.900 0.035 0.000 1.143 341 G CA 0.753 45.855 45.100 0.003 0.000 0.788 341 G HN 1.091 nan 8.290 nan 0.000 0.534 342 G N -1.509 107.327 108.800 0.061 0.000 2.278 342 G HA2 0.526 4.485 3.960 -0.001 0.000 0.265 342 G HA3 0.526 4.485 3.960 -0.001 0.000 0.265 342 G C -0.984 173.823 174.900 -0.156 0.000 1.329 342 G CA -0.215 44.882 45.100 -0.006 0.000 1.017 342 G HN 1.155 nan 8.290 nan 0.000 0.472 343 A N -0.542 122.120 122.820 -0.263 0.000 2.380 343 A HA 0.934 5.253 4.320 -0.001 0.000 0.315 343 A C -0.287 176.933 177.584 -0.606 0.000 1.101 343 A CA -0.248 51.479 52.037 -0.516 0.000 0.771 343 A CB 1.966 20.500 19.000 -0.776 0.000 1.287 343 A HN 1.825 nan 8.150 nan 0.000 0.436 344 M N 1.996 121.198 119.600 -0.663 0.000 2.446 344 M HA 0.516 4.995 4.480 -0.001 0.000 0.294 344 M C -2.418 173.678 176.300 -0.341 0.000 1.158 344 M CA -0.456 54.666 55.300 -0.298 0.000 0.899 344 M CB 1.640 34.259 32.600 0.031 0.000 1.687 344 M HN 0.787 nan 8.290 nan 0.000 0.455 345 W N 3.709 125.190 121.300 0.301 0.000 2.785 345 W HA 0.340 4.999 4.660 -0.001 0.000 0.333 345 W C -1.070 175.714 176.519 0.441 0.000 1.062 345 W CA -0.671 56.852 57.345 0.297 0.000 1.233 345 W CB 1.526 31.091 29.460 0.175 0.000 1.413 345 W HN 0.731 nan 8.180 nan 0.000 0.489 346 W N 5.907 127.397 121.300 0.315 0.000 2.295 346 W HA 0.341 5.001 4.660 -0.001 0.000 0.333 346 W C -0.460 176.136 176.519 0.128 0.000 0.990 346 W CA -0.363 57.057 57.345 0.126 0.000 1.453 346 W CB 0.541 29.919 29.460 -0.137 0.000 1.263 346 W HN 0.665 nan 8.180 nan 0.000 0.380 347 D N 2.382 122.785 120.400 0.005 0.000 5.500 347 D HA -0.236 4.404 4.640 -0.001 0.000 0.227 347 D C 0.646 176.834 176.300 -0.187 0.000 1.663 347 D CA 0.707 54.548 54.000 -0.265 0.000 1.378 347 D CB -0.319 39.976 40.800 -0.842 0.000 0.536 347 D HN 0.226 nan 8.370 nan 0.000 0.273 348 S N 2.037 117.649 115.700 -0.145 0.000 2.419 348 S HA -0.244 4.225 4.470 -0.001 0.000 0.235 348 S C 2.167 176.508 174.600 -0.432 0.000 1.019 348 S CA 1.482 59.626 58.200 -0.094 0.000 0.982 348 S CB -0.458 62.856 63.200 0.190 0.000 0.789 348 S HN 1.113 nan 8.310 nan 0.000 0.490 349 S N 2.228 117.459 115.700 -0.782 0.000 2.423 349 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 349 S C 1.750 176.091 174.600 -0.432 0.000 1.014 349 S CA 0.953 58.516 58.200 -1.063 0.000 0.965 349 S CB -0.851 61.875 63.200 -0.791 0.000 0.785 349 S HN 0.789 nan 8.310 nan 0.000 0.495 350 S N 0.133 115.698 115.700 -0.224 0.000 2.597 350 S HA 0.252 4.721 4.470 -0.001 0.000 0.224 350 S C -0.042 174.609 174.600 0.084 0.000 0.955 350 S CA -0.429 57.758 58.200 -0.021 0.000 0.933 350 S CB -0.345 62.898 63.200 0.072 0.000 0.788 350 S HN 0.471 nan 8.310 nan 0.000 0.488 351 D N 2.141 122.561 120.400 0.033 0.000 2.329 351 D HA 0.321 4.961 4.640 -0.001 0.000 0.246 351 D C 0.023 176.388 176.300 0.108 0.000 1.111 351 D CA -0.207 53.878 54.000 0.141 0.000 0.941 351 D CB 0.867 41.649 40.800 -0.029 0.000 1.169 351 D HN 0.159 nan 8.370 nan 0.000 0.441 352 K N -0.012 120.491 120.400 0.172 0.000 2.127 352 K HA 0.442 4.762 4.320 -0.001 0.000 0.240 352 K C 0.237 176.861 176.600 0.039 0.000 1.024 352 K CA -0.631 55.678 56.287 0.037 0.000 0.918 352 K CB 0.847 33.336 32.500 -0.018 0.000 1.108 352 K HN 0.611 nan 8.250 nan 0.000 0.485 353 T N -2.575 111.989 114.554 0.017 0.000 2.919 353 T HA 0.674 5.024 4.350 -0.001 0.000 0.282 353 T C 0.673 175.383 174.700 0.016 0.000 1.020 353 T CA -0.232 61.878 62.100 0.017 0.000 0.994 353 T CB 1.361 70.239 68.868 0.017 0.000 1.180 353 T HN 0.823 nan 8.240 nan 0.000 0.566 354 G N 0.687 109.495 108.800 0.013 0.000 2.569 354 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.259 354 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.259 354 G C 0.942 175.853 174.900 0.019 0.000 1.263 354 G CA 0.268 45.376 45.100 0.013 0.000 0.928 354 G HN 1.174 nan 8.290 nan 0.000 0.572 355 S N 0.297 116.010 115.700 0.021 0.000 2.399 355 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 355 S C 1.516 176.145 174.600 0.049 0.000 1.022 355 S CA 1.806 60.023 58.200 0.029 0.000 0.983 355 S CB -0.164 63.050 63.200 0.024 0.000 0.803 355 S HN 0.581 nan 8.310 nan 0.000 0.480 356 D N 1.426 121.863 120.400 0.062 0.000 2.328 356 D HA 0.107 4.747 4.640 -0.001 0.000 0.226 356 D C 0.486 176.900 176.300 0.190 0.000 1.066 356 D CA 0.134 54.207 54.000 0.122 0.000 0.861 356 D CB -0.099 40.763 40.800 0.103 0.000 0.912 356 D HN 0.218 nan 8.370 nan 0.000 0.521 357 S N 0.482 116.246 115.700 0.106 0.000 2.525 357 S HA 0.058 4.528 4.470 -0.001 0.000 0.285 357 S C 1.544 176.148 174.600 0.007 0.000 1.283 357 S CA -0.448 57.795 58.200 0.071 0.000 1.072 357 S CB 0.370 63.567 63.200 -0.005 0.000 0.867 357 S HN 0.139 nan 8.310 nan 0.000 0.492 358 L N 5.454 126.631 121.223 -0.076 0.000 2.109 358 L HA -0.059 4.281 4.340 -0.001 0.000 0.207 358 L C 2.147 178.870 176.870 -0.245 0.000 1.086 358 L CA 0.999 55.750 54.840 -0.149 0.000 0.760 358 L CB -0.419 41.492 42.059 -0.246 0.000 0.910 358 L HN 0.739 nan 8.230 nan 0.000 0.437 359 I N -0.385 119.827 120.570 -0.597 0.000 2.252 359 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 359 I C 2.481 178.452 176.117 -0.243 0.000 1.102 359 I CA 1.483 62.259 61.300 -0.874 0.000 1.385 359 I CB -0.512 36.918 38.000 -0.950 0.000 1.064 359 I HN 0.245 nan 8.210 nan 0.000 0.414 360 T N 0.006 114.480 114.554 -0.134 0.000 2.777 360 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 360 T C 1.914 176.629 174.700 0.025 0.000 1.040 360 T CA 1.900 63.987 62.100 -0.021 0.000 1.141 360 T CB -0.336 68.523 68.868 -0.014 0.000 0.868 360 T HN 0.345 nan 8.240 nan 0.000 0.444 361 T N 1.914 116.482 114.554 0.023 0.000 2.684 361 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 361 T C 2.165 176.922 174.700 0.095 0.000 1.036 361 T CA 1.132 63.266 62.100 0.055 0.000 1.148 361 T CB -0.556 68.346 68.868 0.057 0.000 0.863 361 T HN 0.145 nan 8.240 nan 0.000 0.436 362 V N 1.040 121.051 119.914 0.162 0.000 2.358 362 V HA -0.122 3.998 4.120 -0.001 0.000 0.246 362 V C 2.662 178.882 176.094 0.210 0.000 1.047 362 V CA 1.175 63.615 62.300 0.233 0.000 1.035 362 V CB -0.639 31.476 31.823 0.488 0.000 0.658 362 V HN 0.304 nan 8.190 nan 0.000 0.452 363 V N 0.680 120.743 119.914 0.248 0.000 2.332 363 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 363 V C 2.081 178.243 176.094 0.114 0.000 1.055 363 V CA 2.532 64.990 62.300 0.262 0.000 1.038 363 V CB -0.999 30.997 31.823 0.288 0.000 0.651 363 V HN 0.646 nan 8.190 nan 0.000 0.450 364 N N 0.141 118.885 118.700 0.073 0.000 2.142 364 N HA -0.101 4.639 4.740 -0.001 0.000 0.186 364 N C 1.909 177.439 175.510 0.033 0.000 1.023 364 N CA 1.107 54.176 53.050 0.033 0.000 0.852 364 N CB -0.286 38.217 38.487 0.027 0.000 0.998 364 N HN 0.470 nan 8.380 nan 0.000 0.424 365 A N 0.646 123.493 122.820 0.045 0.000 2.019 365 A HA -0.074 4.246 4.320 -0.001 0.000 0.219 365 A C 1.943 179.534 177.584 0.011 0.000 1.164 365 A CA 0.986 53.042 52.037 0.032 0.000 0.644 365 A CB -0.279 18.745 19.000 0.040 0.000 0.805 365 A HN 0.135 nan 8.150 nan 0.000 0.449 366 L N -1.918 119.307 121.223 0.004 0.000 2.179 366 L HA 0.218 4.557 4.340 -0.001 0.000 0.208 366 L C 1.773 178.661 176.870 0.030 0.000 1.096 366 L CA 1.803 56.608 54.840 -0.059 0.000 0.779 366 L CB -0.160 41.837 42.059 -0.104 0.000 0.922 366 L HN 0.602 nan 8.230 nan 0.000 0.443 367 G N -2.625 106.197 108.800 0.038 0.000 2.507 367 G HA2 0.269 4.228 3.960 -0.001 0.000 0.205 367 G HA3 0.269 4.228 3.960 -0.001 0.000 0.205 367 G C 0.632 175.522 174.900 -0.017 0.000 0.996 367 G CA -0.207 44.914 45.100 0.036 0.000 0.776 367 G HN 0.753 nan 8.290 nan 0.000 0.532 368 G N -0.966 107.800 108.800 -0.056 0.000 2.795 368 G HA2 0.231 4.191 3.960 -0.001 0.000 0.664 368 G HA3 0.231 4.191 3.960 -0.001 0.000 0.664 368 G C 1.078 175.729 174.900 -0.416 0.000 1.381 368 G CA 0.802 45.800 45.100 -0.169 0.000 0.853 368 G HN 1.810 nan 8.290 nan 0.000 0.545 369 T N -1.993 112.173 114.554 -0.648 0.000 2.946 369 T HA 0.056 4.406 4.350 -0.001 0.000 0.271 369 T C 2.533 176.894 174.700 -0.566 0.000 1.104 369 T CA 1.966 63.371 62.100 -1.158 0.000 1.114 369 T CB -0.428 68.027 68.868 -0.689 0.000 0.867 369 T HN 2.028 nan 8.240 nan 0.000 0.513 370 G N 1.465 110.099 108.800 -0.277 0.000 2.470 370 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.220 370 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.220 370 G C 1.452 176.333 174.900 -0.031 0.000 1.121 370 G CA 0.954 45.987 45.100 -0.112 0.000 0.766 370 G HN 0.834 nan 8.290 nan 0.000 0.553 371 V N -3.286 116.631 119.914 0.005 0.000 3.542 371 V HA 0.464 4.583 4.120 -0.001 0.000 0.296 371 V C 0.808 177.105 176.094 0.339 0.000 1.364 371 V CA -1.038 61.361 62.300 0.166 0.000 1.118 371 V CB -1.016 30.977 31.823 0.283 0.000 0.972 371 V HN 0.171 nan 8.190 nan 0.000 0.430 372 F N 2.026 122.039 119.950 0.105 0.000 2.450 372 F HA 0.260 4.786 4.527 -0.001 0.000 0.339 372 F C 1.091 176.912 175.800 0.034 0.000 1.146 372 F CA -0.540 57.516 58.000 0.094 0.000 1.267 372 F CB 0.651 39.691 39.000 0.068 0.000 1.178 372 F HN 0.243 nan 8.300 nan 0.000 0.585 373 E N 2.592 122.899 120.200 0.179 0.000 2.392 373 E HA -0.037 4.313 4.350 -0.001 0.000 0.264 373 E C -0.983 175.670 176.600 0.087 0.000 1.024 373 E CA -0.601 55.844 56.400 0.076 0.000 0.903 373 E CB 0.709 30.429 29.700 0.033 0.000 0.963 373 E HN 0.411 nan 8.360 nan 0.000 0.432 374 Q N 2.598 122.434 119.800 0.059 0.000 2.372 374 Q HA 0.283 4.623 4.340 -0.001 0.000 0.259 374 Q C -1.242 174.776 176.000 0.030 0.000 0.993 374 Q CA -0.319 55.512 55.803 0.047 0.000 0.854 374 Q CB 1.664 30.424 28.738 0.037 0.000 1.231 374 Q HN 0.398 nan 8.270 nan 0.000 0.462 375 S N 2.582 118.295 115.700 0.021 0.000 2.720 375 S HA 0.171 4.640 4.470 -0.001 0.000 0.278 375 S C -0.944 173.654 174.600 -0.004 0.000 1.172 375 S CA -0.534 57.679 58.200 0.022 0.000 1.019 375 S CB 1.033 64.268 63.200 0.059 0.000 1.049 375 S HN 0.595 nan 8.310 nan 0.000 0.483 376 Q N 3.524 123.318 119.800 -0.010 0.000 2.311 376 Q HA 0.184 4.524 4.340 -0.001 0.000 0.272 376 Q C 0.550 176.522 176.000 -0.047 0.000 1.012 376 Q CA -0.286 55.500 55.803 -0.028 0.000 0.891 376 Q CB 0.458 29.182 28.738 -0.025 0.000 1.201 376 Q HN 0.796 nan 8.270 nan 0.000 0.391 377 N N 2.023 120.690 118.700 -0.055 0.000 2.294 377 N HA 0.041 4.781 4.740 -0.001 0.000 0.248 377 N C -0.909 174.564 175.510 -0.062 0.000 1.300 377 N CA -0.375 52.639 53.050 -0.060 0.000 0.925 377 N CB 0.506 38.964 38.487 -0.049 0.000 1.188 377 N HN 0.492 nan 8.380 nan 0.000 0.512 378 E N -0.964 119.217 120.200 -0.032 0.000 2.151 378 E HA 0.348 4.698 4.350 -0.001 0.000 0.275 378 E C -0.433 176.280 176.600 0.188 0.000 0.936 378 E CA -0.380 56.018 56.400 -0.003 0.000 0.777 378 E CB 0.743 30.383 29.700 -0.100 0.000 1.108 378 E HN 0.652 nan 8.360 nan 0.000 0.401 379 L N 2.305 123.612 121.223 0.141 0.000 2.701 379 L HA 0.336 4.676 4.340 -0.001 0.000 0.238 379 L C 0.150 177.262 176.870 0.403 0.000 1.106 379 L CA -0.104 54.904 54.840 0.280 0.000 0.898 379 L CB 0.501 42.609 42.059 0.080 0.000 1.188 379 L HN 0.473 nan 8.230 nan 0.000 0.508 380 D N -0.035 120.425 120.400 0.100 0.000 2.317 380 D HA 0.175 4.815 4.640 -0.001 0.000 0.234 380 D C -1.146 174.995 176.300 -0.264 0.000 1.112 380 D CA -0.123 53.892 54.000 0.024 0.000 0.840 380 D CB 0.555 41.346 40.800 -0.015 0.000 1.078 380 D HN -0.067 nan 8.370 nan 0.000 0.486 381 Y N 5.048 125.426 120.300 0.130 0.000 2.658 381 Y HA 0.257 4.806 4.550 -0.001 0.000 0.362 381 Y C -1.422 174.516 175.900 0.064 0.000 1.017 381 Y CA -1.767 56.414 58.100 0.135 0.000 1.134 381 Y CB 1.545 40.057 38.460 0.087 0.000 1.144 381 Y HN 0.374 nan 8.280 nan 0.000 0.655 382 P HA -0.187 nan 4.420 nan 0.000 0.220 382 P C 0.770 178.090 177.300 0.034 0.000 1.144 382 P CA 1.630 64.750 63.100 0.032 0.000 0.800 382 P CB 0.366 32.057 31.700 -0.015 0.000 0.772 383 V N -4.190 115.764 119.914 0.067 0.000 3.176 383 V HA 0.304 4.424 4.120 -0.001 0.000 0.332 383 V C 0.796 176.919 176.094 0.048 0.000 1.414 383 V CA -0.607 61.720 62.300 0.045 0.000 1.133 383 V CB -0.557 31.291 31.823 0.041 0.000 1.088 383 V HN 0.004 nan 8.190 nan 0.000 0.473 384 S N 1.771 117.513 115.700 0.070 0.000 2.549 384 S HA 0.100 4.570 4.470 -0.001 0.000 0.283 384 S C 1.424 175.965 174.600 -0.097 0.000 1.320 384 S CA 0.506 58.714 58.200 0.015 0.000 1.058 384 S CB 1.231 64.456 63.200 0.041 0.000 0.882 384 S HN 0.811 nan 8.310 nan 0.000 0.498 385 Q N 3.698 123.351 119.800 -0.246 0.000 2.291 385 Q HA -0.063 4.276 4.340 -0.001 0.000 0.205 385 Q C -0.480 175.279 176.000 -0.402 0.000 0.970 385 Q CA 1.085 56.673 55.803 -0.358 0.000 0.876 385 Q CB -0.353 28.075 28.738 -0.517 0.000 0.935 385 Q HN 0.809 nan 8.270 nan 0.000 0.455 386 Y N 2.403 122.628 120.300 -0.125 0.000 2.436 386 Y HA 0.041 4.590 4.550 -0.001 0.000 0.343 386 Y C 0.671 176.469 175.900 -0.171 0.000 1.008 386 Y CA -0.840 57.155 58.100 -0.175 0.000 1.241 386 Y CB 0.754 39.060 38.460 -0.257 0.000 1.153 386 Y HN 0.043 nan 8.280 nan 0.000 0.521 387 D N 1.955 122.350 120.400 -0.008 0.000 2.103 387 D HA -0.241 4.398 4.640 -0.001 0.000 0.190 387 D C 1.742 177.998 176.300 -0.074 0.000 0.997 387 D CA 1.945 55.921 54.000 -0.040 0.000 0.833 387 D CB -0.235 40.548 40.800 -0.029 0.000 0.961 387 D HN 0.680 nan 8.370 nan 0.000 0.447 388 N N 1.333 119.961 118.700 -0.120 0.000 2.104 388 N HA -0.174 4.566 4.740 -0.001 0.000 0.190 388 N C 2.095 177.472 175.510 -0.222 0.000 1.024 388 N CA 0.819 53.770 53.050 -0.166 0.000 0.853 388 N CB -1.045 37.300 38.487 -0.237 0.000 1.008 388 N HN 0.286 nan 8.380 nan 0.000 0.424 389 L N 0.161 121.202 121.223 -0.303 0.000 2.109 389 L HA 0.039 4.379 4.340 -0.001 0.000 0.207 389 L C 2.912 179.601 176.870 -0.302 0.000 1.086 389 L CA 0.852 55.392 54.840 -0.499 0.000 0.760 389 L CB -0.214 41.503 42.059 -0.571 0.000 0.910 389 L HN 0.156 nan 8.230 nan 0.000 0.437 390 R N -0.146 120.274 120.500 -0.133 0.000 2.120 390 R HA -0.153 4.187 4.340 -0.001 0.000 0.234 390 R C 1.212 177.503 176.300 -0.016 0.000 1.123 390 R CA 1.548 57.629 56.100 -0.032 0.000 0.975 390 R CB -0.154 30.135 30.300 -0.019 0.000 0.866 390 R HN 0.472 nan 8.270 nan 0.000 0.446 391 N N -0.234 118.441 118.700 -0.042 0.000 2.383 391 N HA 0.028 4.767 4.740 -0.001 0.000 0.192 391 N C 0.374 175.889 175.510 0.009 0.000 1.141 391 N CA 0.976 54.018 53.050 -0.013 0.000 0.851 391 N CB 1.010 39.484 38.487 -0.020 0.000 0.976 391 N HN 0.453 nan 8.380 nan 0.000 0.465 392 G N 1.687 110.488 108.800 0.001 0.000 2.198 392 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.257 392 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.257 392 G C 0.135 175.120 174.900 0.142 0.000 1.042 392 G CA -0.038 45.140 45.100 0.130 0.000 0.791 392 G HN 0.194 nan 8.290 nan 0.000 0.502 393 M N -1.367 118.229 119.600 -0.006 0.000 3.616 393 M HA -0.171 4.309 4.480 -0.001 0.000 0.163 393 M C 0.684 176.997 176.300 0.021 0.000 1.444 393 M CA 1.885 57.184 55.300 -0.002 0.000 0.961 393 M CB -2.128 30.521 32.600 0.083 0.000 1.306 393 M HN 1.526 nan 8.290 nan 0.000 0.505 394 Q N 0.000 119.800 119.800 0.001 0.000 2.315 394 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 394 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 394 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481