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 1ufq_1_A DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLGQNE VDYRQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LN 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.654 176.600 0.089 0.000 1.382 19 E CA 0.000 56.434 56.400 0.057 0.000 0.976 19 E CB 0.000 29.728 29.700 0.046 0.000 0.812 20 P HA 0.107 nan 4.420 nan 0.000 0.267 20 P C -1.160 176.243 177.300 0.172 0.000 1.200 20 P CA -0.064 63.110 63.100 0.124 0.000 0.772 20 P CB 0.183 31.939 31.700 0.093 0.000 0.855 21 F N 3.205 123.188 119.950 0.056 0.000 2.390 21 F HA 0.307 4.835 4.527 0.000 0.000 0.361 21 F C -0.558 175.308 175.800 0.109 0.000 1.124 21 F CA -0.656 57.387 58.000 0.073 0.000 1.149 21 F CB 0.304 39.341 39.000 0.062 0.000 1.160 21 F HN 0.064 nan 8.300 nan 0.000 0.501 22 L N 7.480 128.567 121.223 -0.227 0.000 2.257 22 L HA 0.396 4.736 4.340 0.000 0.000 0.290 22 L C -0.408 176.450 176.870 -0.020 0.000 1.044 22 L CA -0.073 54.756 54.840 -0.018 0.000 0.810 22 L CB 0.921 43.014 42.059 0.058 0.000 1.193 22 L HN 0.421 nan 8.230 nan 0.000 0.425 23 I N 3.432 124.058 120.570 0.094 0.000 2.354 23 I HA 0.370 4.540 4.170 0.000 0.000 0.286 23 I C 0.761 176.811 176.117 -0.112 0.000 1.007 23 I CA -0.502 60.816 61.300 0.030 0.000 1.167 23 I CB 1.441 39.510 38.000 0.115 0.000 1.320 23 I HN 0.652 nan 8.210 nan 0.000 0.458 24 G N 5.856 114.339 108.800 -0.528 0.000 2.353 24 G HA2 0.520 4.480 3.960 0.000 0.000 0.284 24 G HA3 0.520 4.480 3.960 0.000 0.000 0.284 24 G C -0.581 174.213 174.900 -0.176 0.000 1.172 24 G CA -0.188 44.328 45.100 -0.974 0.000 0.854 24 G HN 0.366 nan 8.290 nan 0.000 0.485 25 V N 1.484 121.273 119.914 -0.208 0.000 2.531 25 V HA 0.684 4.804 4.120 0.000 0.000 0.301 25 V C 0.077 175.936 176.094 -0.391 0.000 1.034 25 V CA -0.632 61.574 62.300 -0.157 0.000 0.865 25 V CB 1.289 33.033 31.823 -0.131 0.000 0.995 25 V HN 0.853 nan 8.190 nan 0.000 0.424 26 S N 2.378 117.796 115.700 -0.469 0.000 2.851 26 S HA 1.027 5.498 4.470 0.000 0.000 0.317 26 S C -0.240 173.895 174.600 -0.774 0.000 1.144 26 S CA 0.219 58.027 58.200 -0.652 0.000 0.862 26 S CB 2.034 64.649 63.200 -0.975 0.000 1.259 26 S HN 1.913 nan 8.310 nan 0.000 0.564 27 G N -0.544 107.749 108.800 -0.845 0.000 2.351 27 G HA2 0.399 4.359 3.960 0.000 0.000 0.353 27 G HA3 0.399 4.359 3.960 0.000 0.000 0.353 27 G C -0.162 174.611 174.900 -0.211 0.000 1.358 27 G CA -0.245 44.258 45.100 -0.995 0.000 0.995 27 G HN 1.080 nan 8.290 nan 0.000 0.611 28 G N -0.816 108.066 108.800 0.136 0.000 2.634 28 G HA2 0.545 4.505 3.960 0.000 0.000 0.255 28 G HA3 0.545 4.505 3.960 0.000 0.000 0.255 28 G C 0.491 175.424 174.900 0.055 0.000 1.205 28 G CA 0.677 45.952 45.100 0.291 0.000 0.884 28 G HN 0.969 nan 8.290 nan 0.000 0.549 29 T N 0.465 115.070 114.554 0.085 0.000 2.930 29 T HA 0.372 4.722 4.350 0.000 0.000 0.306 29 T C 1.283 175.985 174.700 0.003 0.000 1.045 29 T CA 1.464 63.591 62.100 0.046 0.000 1.134 29 T CB 0.829 69.757 68.868 0.101 0.000 0.961 29 T HN 1.825 nan 8.240 nan 0.000 0.545 30 A N 2.203 125.016 122.820 -0.012 0.000 2.899 30 A HA -0.216 4.104 4.320 0.000 0.000 0.257 30 A C 1.819 179.377 177.584 -0.044 0.000 1.335 30 A CA 1.427 53.448 52.037 -0.027 0.000 0.924 30 A CB -2.565 16.419 19.000 -0.026 0.000 1.105 30 A HN 1.182 nan 8.150 nan 0.000 0.765 31 S N -2.194 113.474 115.700 -0.054 0.000 2.446 31 S HA 0.396 4.866 4.470 0.000 0.000 0.225 31 S C 2.179 176.746 174.600 -0.055 0.000 1.016 31 S CA 1.596 59.760 58.200 -0.060 0.000 0.943 31 S CB 0.216 63.364 63.200 -0.087 0.000 0.786 31 S HN 2.539 nan 8.310 nan 0.000 0.508 32 G N 1.927 110.691 108.800 -0.060 0.000 2.227 32 G HA2 -0.229 3.731 3.960 0.000 0.000 0.168 32 G HA3 -0.229 3.731 3.960 0.000 0.000 0.168 32 G C 0.794 175.656 174.900 -0.065 0.000 1.006 32 G CA 0.211 45.281 45.100 -0.050 0.000 0.684 32 G HN 0.630 nan 8.290 nan 0.000 0.489 33 K N 0.731 121.072 120.400 -0.099 0.000 2.103 33 K HA -0.001 4.319 4.320 0.000 0.000 0.207 33 K C 2.191 178.736 176.600 -0.092 0.000 1.048 33 K CA 1.990 58.206 56.287 -0.119 0.000 0.930 33 K CB -0.406 31.983 32.500 -0.185 0.000 0.716 33 K HN 0.233 nan 8.250 nan 0.000 0.444 34 S N 1.370 117.023 115.700 -0.078 0.000 2.371 34 S HA -0.106 4.364 4.470 0.000 0.000 0.224 34 S C 2.213 176.790 174.600 -0.039 0.000 1.029 34 S CA 1.432 59.596 58.200 -0.060 0.000 0.978 34 S CB -0.203 62.969 63.200 -0.047 0.000 0.833 34 S HN 0.622 nan 8.310 nan 0.000 0.466 35 S N 1.278 116.958 115.700 -0.032 0.000 2.428 35 S HA 0.032 4.502 4.470 0.000 0.000 0.230 35 S C 1.834 176.424 174.600 -0.016 0.000 1.014 35 S CA 0.590 58.778 58.200 -0.020 0.000 0.957 35 S CB -0.607 62.583 63.200 -0.017 0.000 0.784 35 S HN 0.256 nan 8.310 nan 0.000 0.499 36 V N 1.415 121.316 119.914 -0.023 0.000 2.343 36 V HA -0.194 3.926 4.120 0.000 0.000 0.247 36 V C 2.794 178.884 176.094 -0.007 0.000 1.051 36 V CA 1.723 64.015 62.300 -0.014 0.000 1.036 36 V CB -0.991 30.820 31.823 -0.020 0.000 0.654 36 V HN 0.665 nan 8.190 nan 0.000 0.451 37 C N -0.090 119.199 119.300 -0.017 0.000 2.446 37 C HA -0.013 4.447 4.460 0.000 0.000 0.277 37 C C 3.070 178.062 174.990 0.003 0.000 1.275 37 C CA 0.591 59.605 59.018 -0.007 0.000 1.727 37 C CB -1.258 26.468 27.740 -0.024 0.000 2.010 37 C HN 0.632 nan 8.230 nan 0.000 0.486 38 A N 0.622 123.440 122.820 -0.003 0.000 1.883 38 A HA -0.262 4.059 4.320 0.000 0.000 0.217 38 A C 2.191 179.780 177.584 0.008 0.000 1.186 38 A CA 2.194 54.233 52.037 0.003 0.000 0.624 38 A CB -0.610 18.389 19.000 -0.002 0.000 0.822 38 A HN 0.672 nan 8.150 nan 0.000 0.444 39 K N -0.392 120.012 120.400 0.006 0.000 2.057 39 K HA -0.084 4.237 4.320 0.000 0.000 0.207 39 K C 1.847 178.457 176.600 0.016 0.000 1.049 39 K CA 1.473 57.766 56.287 0.010 0.000 0.931 39 K CB -0.331 32.173 32.500 0.007 0.000 0.714 39 K HN 0.514 nan 8.250 nan 0.000 0.440 40 I N 1.039 121.621 120.570 0.020 0.000 2.127 40 I HA -0.313 3.857 4.170 0.000 0.000 0.241 40 I C 2.317 178.453 176.117 0.031 0.000 1.075 40 I CA 1.633 62.951 61.300 0.029 0.000 1.334 40 I CB -0.472 37.551 38.000 0.038 0.000 1.040 40 I HN 0.159 nan 8.210 nan 0.000 0.405 41 V N -1.257 118.676 119.914 0.030 0.000 2.490 41 V HA -0.272 3.848 4.120 0.000 0.000 0.250 41 V C 2.356 178.465 176.094 0.025 0.000 1.061 41 V CA 1.732 64.052 62.300 0.032 0.000 1.064 41 V CB -0.928 30.916 31.823 0.034 0.000 0.670 41 V HN 0.521 nan 8.190 nan 0.000 0.461 42 Q N 0.653 120.465 119.800 0.020 0.000 2.020 42 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 42 Q C 2.261 178.271 176.000 0.016 0.000 0.982 42 Q CA 2.556 58.369 55.803 0.017 0.000 0.838 42 Q CB -0.331 28.415 28.738 0.013 0.000 0.899 42 Q HN 0.744 nan 8.270 nan 0.000 0.423 43 L N 0.637 121.870 121.223 0.017 0.000 2.265 43 L HA -0.141 4.199 4.340 0.000 0.000 0.215 43 L C 2.160 179.040 176.870 0.017 0.000 1.117 43 L CA 0.483 55.333 54.840 0.016 0.000 0.782 43 L CB -0.210 41.860 42.059 0.018 0.000 0.914 43 L HN 0.215 nan 8.230 nan 0.000 0.441 44 L N -0.247 120.988 121.223 0.020 0.000 2.627 44 L HA 0.117 4.457 4.340 0.000 0.000 0.232 44 L C 1.635 178.516 176.870 0.017 0.000 1.150 44 L CA 0.337 55.189 54.840 0.020 0.000 0.917 44 L CB -0.466 41.608 42.059 0.026 0.000 1.104 44 L HN 0.440 nan 8.230 nan 0.000 0.445 45 G N -0.440 108.369 108.800 0.015 0.000 2.205 45 G HA2 -0.374 3.586 3.960 0.000 0.000 0.269 45 G HA3 -0.374 3.586 3.960 0.000 0.000 0.269 45 G C 1.077 175.986 174.900 0.015 0.000 0.977 45 G CA 0.572 45.679 45.100 0.013 0.000 0.652 45 G HN 0.412 nan 8.290 nan 0.000 0.539 46 Q N -0.183 119.629 119.800 0.020 0.000 2.449 46 Q HA -0.101 4.239 4.340 0.000 0.000 0.214 46 Q C 2.130 178.143 176.000 0.022 0.000 0.986 46 Q CA 1.396 57.212 55.803 0.023 0.000 0.893 46 Q CB -0.264 28.493 28.738 0.031 0.000 0.940 46 Q HN 0.663 nan 8.270 nan 0.000 0.477 47 N N 0.834 119.545 118.700 0.019 0.000 2.331 47 N HA -0.100 4.640 4.740 0.000 0.000 0.180 47 N C 0.857 176.375 175.510 0.013 0.000 1.019 47 N CA 0.753 53.813 53.050 0.017 0.000 0.881 47 N CB 0.142 38.638 38.487 0.015 0.000 0.972 47 N HN 0.287 nan 8.380 nan 0.000 0.435 48 E N -0.509 119.697 120.200 0.011 0.000 2.479 48 E HA 0.127 4.478 4.350 0.000 0.000 0.193 48 E C -0.140 176.464 176.600 0.006 0.000 1.049 48 E CA -0.059 56.346 56.400 0.007 0.000 0.870 48 E CB 0.524 30.228 29.700 0.006 0.000 0.944 48 E HN -0.031 nan 8.360 nan 0.000 0.492 49 V N 1.674 121.593 119.914 0.008 0.000 2.607 49 V HA 0.294 4.414 4.120 0.000 0.000 0.289 49 V C 0.445 176.541 176.094 0.003 0.000 1.053 49 V CA -0.205 62.097 62.300 0.005 0.000 0.996 49 V CB 0.922 32.750 31.823 0.009 0.000 0.995 49 V HN 0.323 nan 8.190 nan 0.000 0.476 50 D N 1.321 121.717 120.400 -0.008 0.000 2.458 50 D HA 0.349 4.990 4.640 0.000 0.000 0.243 50 D C 1.146 177.437 176.300 -0.015 0.000 1.146 50 D CA 0.491 54.482 54.000 -0.016 0.000 0.877 50 D CB 0.104 40.883 40.800 -0.035 0.000 1.176 50 D HN 1.084 nan 8.370 nan 0.000 0.461 51 Y N -0.712 119.590 120.300 0.003 0.000 2.491 51 Y HA 0.106 4.656 4.550 0.000 0.000 0.280 51 Y C 2.783 178.690 175.900 0.012 0.000 1.177 51 Y CA 2.784 60.907 58.100 0.038 0.000 1.366 51 Y CB -1.151 37.352 38.460 0.073 0.000 0.966 51 Y HN 0.987 nan 8.280 nan 0.000 0.573 52 R N -1.163 119.261 120.500 -0.126 0.000 2.335 52 R HA 0.422 4.762 4.340 0.000 0.000 0.210 52 R C 1.680 177.861 176.300 -0.198 0.000 0.892 52 R CA 1.251 57.133 56.100 -0.363 0.000 1.048 52 R CB -0.992 28.977 30.300 -0.551 0.000 1.067 52 R HN 1.042 nan 8.270 nan 0.000 0.524 53 Q N 0.821 120.567 119.800 -0.089 0.000 2.219 53 Q HA 0.334 4.674 4.340 0.000 0.000 0.209 53 Q C 0.537 176.535 176.000 -0.004 0.000 0.854 53 Q CA -0.115 55.661 55.803 -0.046 0.000 0.960 53 Q CB -0.224 28.490 28.738 -0.041 0.000 1.116 53 Q HN 0.641 nan 8.270 nan 0.000 0.500 54 K N 0.730 121.141 120.400 0.017 0.000 2.401 54 K HA 0.156 4.476 4.320 0.000 0.000 0.278 54 K C 0.432 177.064 176.600 0.053 0.000 1.018 54 K CA -0.042 56.270 56.287 0.041 0.000 0.981 54 K CB 0.846 33.383 32.500 0.061 0.000 0.933 54 K HN 0.415 nan 8.250 nan 0.000 0.477 55 Q N 0.700 120.529 119.800 0.048 0.000 2.373 55 Q HA 0.050 4.390 4.340 0.000 0.000 0.210 55 Q C -0.001 176.041 176.000 0.070 0.000 0.913 55 Q CA 0.289 56.124 55.803 0.054 0.000 0.911 55 Q CB 0.974 29.734 28.738 0.037 0.000 1.040 55 Q HN 0.354 nan 8.270 nan 0.000 0.521 56 V N 1.392 121.348 119.914 0.070 0.000 2.482 56 V HA 0.492 4.613 4.120 0.000 0.000 0.295 56 V C -0.780 175.364 176.094 0.083 0.000 1.026 56 V CA -0.733 61.617 62.300 0.084 0.000 0.856 56 V CB 1.566 33.436 31.823 0.079 0.000 1.001 56 V HN 0.040 nan 8.190 nan 0.000 0.424 57 V N 4.941 124.913 119.914 0.097 0.000 3.113 57 V HA 0.724 4.844 4.120 0.000 0.000 0.316 57 V C -0.477 175.674 176.094 0.095 0.000 1.125 57 V CA -0.986 61.370 62.300 0.093 0.000 1.026 57 V CB 2.228 34.115 31.823 0.106 0.000 1.080 57 V HN 0.731 nan 8.190 nan 0.000 0.444 58 I N 1.893 122.511 120.570 0.080 0.000 2.389 58 I HA 0.507 4.678 4.170 0.000 0.000 0.288 58 I C -1.208 174.952 176.117 0.072 0.000 0.999 58 I CA -0.469 60.869 61.300 0.062 0.000 1.129 58 I CB 1.695 39.711 38.000 0.027 0.000 1.288 58 I HN 0.397 nan 8.210 nan 0.000 0.444 59 L N 5.347 126.619 121.223 0.081 0.000 2.322 59 L HA 0.452 4.793 4.340 0.000 0.000 0.281 59 L C -0.154 176.637 176.870 -0.132 0.000 1.014 59 L CA 0.093 55.004 54.840 0.118 0.000 0.815 59 L CB 1.960 44.227 42.059 0.347 0.000 1.247 59 L HN 0.495 nan 8.230 nan 0.000 0.421 60 S N 1.696 117.356 115.700 -0.068 0.000 2.437 60 S HA 0.222 4.693 4.470 0.000 0.000 0.305 60 S C 0.742 175.251 174.600 -0.151 0.000 1.109 60 S CA -0.550 57.522 58.200 -0.213 0.000 1.099 60 S CB 1.550 64.695 63.200 -0.090 0.000 1.004 60 S HN 0.685 nan 8.310 nan 0.000 0.475 61 Q N 1.865 121.373 119.800 -0.487 0.000 2.248 61 Q HA -0.234 4.106 4.340 0.000 0.000 0.208 61 Q C 0.831 176.872 176.000 0.067 0.000 0.984 61 Q CA 1.530 57.200 55.803 -0.222 0.000 0.875 61 Q CB -0.023 28.429 28.738 -0.477 0.000 0.910 61 Q HN 0.683 nan 8.270 nan 0.000 0.433 62 D N -0.585 119.773 120.400 -0.070 0.000 2.149 62 D HA -0.142 4.498 4.640 0.000 0.000 0.194 62 D C 1.694 177.895 176.300 -0.164 0.000 1.001 62 D CA 1.568 55.463 54.000 -0.176 0.000 0.849 62 D CB -0.135 40.625 40.800 -0.066 0.000 0.939 62 D HN 0.181 nan 8.370 nan 0.000 0.449 63 S N -0.773 114.935 115.700 0.013 0.000 2.474 63 S HA -0.080 4.390 4.470 0.000 0.000 0.235 63 S C 0.900 175.356 174.600 -0.240 0.000 0.997 63 S CA 0.294 58.431 58.200 -0.105 0.000 0.949 63 S CB -0.163 62.904 63.200 -0.222 0.000 0.766 63 S HN 0.240 nan 8.310 nan 0.000 0.517 64 F N 0.555 120.500 119.950 -0.007 0.000 2.819 64 F HA 0.373 4.900 4.527 0.000 0.000 0.294 64 F C 0.031 175.838 175.800 0.011 0.000 1.166 64 F CA -1.439 56.596 58.000 0.058 0.000 1.374 64 F CB -0.682 38.411 39.000 0.155 0.000 0.956 64 F HN 0.019 nan 8.300 nan 0.000 0.509 65 Y N 1.722 121.942 120.300 -0.133 0.000 2.712 65 Y HA 0.023 4.573 4.550 0.000 0.000 0.333 65 Y C 1.225 176.906 175.900 -0.366 0.000 1.225 65 Y CA -0.512 57.285 58.100 -0.504 0.000 1.499 65 Y CB 0.213 37.846 38.460 -1.377 0.000 1.288 65 Y HN 0.167 nan 8.280 nan 0.000 0.575 66 R N 2.678 123.216 120.500 0.063 0.000 2.594 66 R HA 0.525 4.865 4.340 0.000 0.000 0.272 66 R C -0.771 175.647 176.300 0.197 0.000 1.074 66 R CA -0.435 55.742 56.100 0.128 0.000 1.105 66 R CB 0.262 30.634 30.300 0.121 0.000 1.008 66 R HN 0.642 nan 8.270 nan 0.000 0.472 67 V N 5.997 126.030 119.914 0.199 0.000 2.397 67 V HA 0.169 4.289 4.120 0.000 0.000 0.262 67 V C 0.609 176.747 176.094 0.073 0.000 1.047 67 V CA -0.108 62.307 62.300 0.191 0.000 1.003 67 V CB -0.029 31.873 31.823 0.133 0.000 1.037 67 V HN 0.670 nan 8.190 nan 0.000 0.480 68 L N 5.015 126.253 121.223 0.025 0.000 2.461 68 L HA 0.340 4.681 4.340 0.000 0.000 0.272 68 L C 1.449 178.254 176.870 -0.109 0.000 1.197 68 L CA 0.009 54.761 54.840 -0.146 0.000 0.836 68 L CB 0.807 42.648 42.059 -0.362 0.000 1.105 68 L HN 0.884 nan 8.230 nan 0.000 0.477 69 T N -1.360 113.114 114.554 -0.133 0.000 2.698 69 T HA 0.066 4.416 4.350 0.000 0.000 0.295 69 T C 1.173 175.815 174.700 -0.097 0.000 1.007 69 T CA -0.357 61.692 62.100 -0.086 0.000 0.980 69 T CB 0.850 69.675 68.868 -0.071 0.000 1.036 69 T HN 0.567 nan 8.240 nan 0.000 0.526 70 S N 0.317 115.978 115.700 -0.064 0.000 2.406 70 S HA 0.052 4.522 4.470 0.000 0.000 0.228 70 S C 2.628 177.187 174.600 -0.068 0.000 1.020 70 S CA 1.171 59.337 58.200 -0.056 0.000 0.965 70 S CB -0.852 62.327 63.200 -0.035 0.000 0.798 70 S HN 0.903 nan 8.310 nan 0.000 0.488 71 E N 1.330 121.488 120.200 -0.069 0.000 2.208 71 E HA -0.080 4.270 4.350 0.000 0.000 0.193 71 E C 1.708 178.249 176.600 -0.099 0.000 0.988 71 E CA 0.929 57.291 56.400 -0.064 0.000 0.828 71 E CB -0.773 28.901 29.700 -0.044 0.000 0.763 71 E HN 0.715 nan 8.360 nan 0.000 0.478 72 Q N -0.615 119.083 119.800 -0.169 0.000 2.269 72 Q HA 0.059 4.399 4.340 0.000 0.000 0.201 72 Q C 2.172 177.931 176.000 -0.401 0.000 0.946 72 Q CA 1.000 56.617 55.803 -0.310 0.000 0.877 72 Q CB 0.191 28.628 28.738 -0.502 0.000 0.963 72 Q HN 0.378 nan 8.270 nan 0.000 0.472 73 K N 0.194 120.423 120.400 -0.285 0.000 2.366 73 K HA 0.048 4.369 4.320 0.000 0.000 0.198 73 K C 1.866 178.397 176.600 -0.114 0.000 1.044 73 K CA 0.657 56.810 56.287 -0.223 0.000 0.973 73 K CB 0.150 32.604 32.500 -0.078 0.000 0.767 73 K HN 0.101 nan 8.250 nan 0.000 0.475 74 A N 1.990 124.753 122.820 -0.095 0.000 1.872 74 A HA -0.125 4.195 4.320 0.000 0.000 0.214 74 A C 1.920 179.483 177.584 -0.036 0.000 1.187 74 A CA 1.199 53.208 52.037 -0.046 0.000 0.614 74 A CB -0.085 18.893 19.000 -0.037 0.000 0.826 74 A HN 0.048 nan 8.150 nan 0.000 0.442 75 K N -0.105 120.265 120.400 -0.050 0.000 2.097 75 K HA -0.022 4.298 4.320 0.000 0.000 0.205 75 K C 2.238 178.831 176.600 -0.011 0.000 1.050 75 K CA 1.198 57.478 56.287 -0.011 0.000 0.938 75 K CB -0.500 32.016 32.500 0.027 0.000 0.718 75 K HN 0.436 nan 8.250 nan 0.000 0.442 76 A N 1.778 124.549 122.820 -0.082 0.000 1.969 76 A HA -0.050 4.271 4.320 0.000 0.000 0.218 76 A C 2.713 180.323 177.584 0.042 0.000 1.169 76 A CA 1.730 53.730 52.037 -0.061 0.000 0.635 76 A CB -0.986 17.770 19.000 -0.407 0.000 0.810 76 A HN 0.213 nan 8.150 nan 0.000 0.445 77 L N -0.367 120.869 121.223 0.023 0.000 2.093 77 L HA 0.029 4.369 4.340 0.000 0.000 0.208 77 L C 2.183 179.079 176.870 0.044 0.000 1.085 77 L CA 2.581 57.450 54.840 0.049 0.000 0.755 77 L CB -1.555 40.520 42.059 0.026 0.000 0.904 77 L HN 0.541 nan 8.230 nan 0.000 0.435 78 K N 0.153 120.573 120.400 0.033 0.000 2.504 78 K HA 0.384 4.704 4.320 0.000 0.000 0.199 78 K C 1.192 177.824 176.600 0.053 0.000 1.028 78 K CA 0.355 56.667 56.287 0.041 0.000 1.164 78 K CB -0.282 32.241 32.500 0.037 0.000 0.877 78 K HN 0.763 nan 8.250 nan 0.000 0.508 79 G N 2.282 111.111 108.800 0.048 0.000 2.338 79 G HA2 -0.303 3.657 3.960 0.000 0.000 0.296 79 G HA3 -0.303 3.657 3.960 0.000 0.000 0.296 79 G C 0.146 175.033 174.900 -0.023 0.000 1.040 79 G CA 0.337 45.457 45.100 0.033 0.000 1.004 79 G HN 0.521 nan 8.290 nan 0.000 0.509 80 Q N -1.762 118.006 119.800 -0.054 0.000 2.103 80 Q HA 0.301 4.641 4.340 0.000 0.000 0.219 80 Q C 0.169 176.052 176.000 -0.195 0.000 0.784 80 Q CA -0.520 55.244 55.803 -0.066 0.000 1.014 80 Q CB 1.065 29.853 28.738 0.084 0.000 1.183 80 Q HN 0.507 nan 8.270 nan 0.000 0.469 81 F N 2.262 121.975 119.950 -0.395 0.000 2.411 81 F HA 0.351 4.878 4.527 0.000 0.000 0.355 81 F C -0.096 175.314 175.800 -0.650 0.000 1.117 81 F CA -0.968 56.725 58.000 -0.512 0.000 1.139 81 F CB 0.731 39.345 39.000 -0.643 0.000 1.120 81 F HN -0.143 nan 8.300 nan 0.000 0.493 82 N N 6.182 124.161 118.700 -1.203 0.000 2.439 82 N HA 0.051 4.791 4.740 0.000 0.000 0.243 82 N C 0.320 175.311 175.510 -0.865 0.000 1.088 82 N CA 0.018 52.608 53.050 -0.766 0.000 0.940 82 N CB 0.014 38.343 38.487 -0.264 0.000 1.180 82 N HN 0.600 nan 8.380 nan 0.000 0.505 83 F N 0.684 120.409 119.950 -0.376 0.000 2.699 83 F HA 0.020 4.548 4.527 0.000 0.000 0.298 83 F C 1.524 177.315 175.800 -0.015 0.000 1.154 83 F CA 0.353 58.243 58.000 -0.182 0.000 1.457 83 F CB 0.324 39.248 39.000 -0.126 0.000 1.106 83 F HN 0.370 nan 8.300 nan 0.000 0.585 84 D N -1.823 118.678 120.400 0.169 0.000 2.339 84 D HA -0.033 4.608 4.640 0.000 0.000 0.217 84 D C 0.376 176.786 176.300 0.182 0.000 1.050 84 D CA 0.303 54.470 54.000 0.279 0.000 0.856 84 D CB -0.336 40.627 40.800 0.272 0.000 0.922 84 D HN 0.287 nan 8.370 nan 0.000 0.518 85 H N 1.064 120.070 119.070 -0.106 0.000 2.582 85 H HA 0.103 4.659 4.556 0.000 0.000 0.345 85 H C -1.338 173.816 175.328 -0.291 0.000 1.104 85 H CA -1.256 54.594 56.048 -0.328 0.000 1.390 85 H CB 1.574 31.100 29.762 -0.394 0.000 1.461 85 H HN -0.218 nan 8.280 nan 0.000 0.551 86 P HA -0.173 nan 4.420 nan 0.000 0.221 86 P C 0.313 177.650 177.300 0.060 0.000 1.145 86 P CA 1.135 64.018 63.100 -0.361 0.000 0.795 86 P CB 0.398 31.572 31.700 -0.877 0.000 0.775 87 D N -0.035 120.485 120.400 0.200 0.000 2.348 87 D HA -0.006 4.634 4.640 0.000 0.000 0.216 87 D C 1.796 178.204 176.300 0.180 0.000 0.970 87 D CA 0.763 54.891 54.000 0.213 0.000 0.889 87 D CB -0.402 40.518 40.800 0.200 0.000 0.912 87 D HN 0.182 nan 8.370 nan 0.000 0.524 88 A N -0.255 122.622 122.820 0.094 0.000 2.238 88 A HA 0.106 4.426 4.320 0.000 0.000 0.208 88 A C 0.243 177.728 177.584 -0.165 0.000 1.177 88 A CA 0.014 52.066 52.037 0.025 0.000 0.804 88 A CB -0.213 18.709 19.000 -0.130 0.000 0.823 88 A HN -0.005 nan 8.150 nan 0.000 0.482 89 F N -0.362 119.708 119.950 0.200 0.000 2.469 89 F HA 0.356 4.883 4.527 0.000 0.000 0.332 89 F C 0.052 175.933 175.800 0.135 0.000 1.103 89 F CA -1.482 56.610 58.000 0.154 0.000 0.979 89 F CB 1.270 40.320 39.000 0.084 0.000 1.137 89 F HN -0.060 nan 8.300 nan 0.000 0.463 90 D N 2.665 123.257 120.400 0.319 0.000 2.470 90 D HA 0.084 4.724 4.640 0.000 0.000 0.226 90 D C 0.815 177.230 176.300 0.191 0.000 1.196 90 D CA 0.352 54.491 54.000 0.231 0.000 0.979 90 D CB -0.172 40.767 40.800 0.232 0.000 1.059 90 D HN 0.600 nan 8.370 nan 0.000 0.515 91 N N 1.697 120.483 118.700 0.143 0.000 2.205 91 N HA -0.188 4.552 4.740 0.000 0.000 0.186 91 N C 1.021 176.539 175.510 0.014 0.000 1.015 91 N CA 0.776 53.862 53.050 0.061 0.000 0.862 91 N CB 0.319 38.840 38.487 0.057 0.000 0.986 91 N HN 0.357 nan 8.380 nan 0.000 0.429 92 E N 0.887 121.114 120.200 0.045 0.000 2.028 92 E HA -0.129 4.221 4.350 0.000 0.000 0.191 92 E C 1.852 178.472 176.600 0.034 0.000 0.988 92 E CA 0.549 56.965 56.400 0.026 0.000 0.799 92 E CB -0.220 29.504 29.700 0.040 0.000 0.755 92 E HN 0.179 nan 8.360 nan 0.000 0.447 93 L N 0.595 121.877 121.223 0.099 0.000 2.046 93 L HA -0.113 4.227 4.340 0.000 0.000 0.208 93 L C 1.910 178.856 176.870 0.128 0.000 1.077 93 L CA 1.576 56.517 54.840 0.169 0.000 0.747 93 L CB -0.345 41.889 42.059 0.291 0.000 0.896 93 L HN 0.186 nan 8.230 nan 0.000 0.432 94 I N -1.333 119.222 120.570 -0.026 0.000 2.179 94 I HA -0.294 3.876 4.170 0.000 0.000 0.242 94 I C 2.435 178.345 176.117 -0.346 0.000 1.088 94 I CA 0.954 61.998 61.300 -0.426 0.000 1.357 94 I CB -0.408 37.304 38.000 -0.480 0.000 1.051 94 I HN 0.305 nan 8.210 nan 0.000 0.409 95 L N 1.293 122.379 121.223 -0.229 0.000 1.989 95 L HA -0.243 4.097 4.340 0.000 0.000 0.211 95 L C 2.655 179.431 176.870 -0.157 0.000 1.071 95 L CA 1.976 56.686 54.840 -0.218 0.000 0.749 95 L CB -0.861 41.108 42.059 -0.149 0.000 0.890 95 L HN 0.312 nan 8.230 nan 0.000 0.431 96 K N -0.431 119.920 120.400 -0.081 0.000 2.026 96 K HA -0.176 4.145 4.320 0.000 0.000 0.208 96 K C 1.808 178.390 176.600 -0.030 0.000 1.048 96 K CA 2.165 58.428 56.287 -0.041 0.000 0.929 96 K CB -0.356 32.145 32.500 0.001 0.000 0.713 96 K HN 0.316 nan 8.250 nan 0.000 0.439 97 T N 2.586 117.142 114.554 0.003 0.000 2.720 97 T HA -0.120 4.230 4.350 0.000 0.000 0.268 97 T C 2.024 176.712 174.700 -0.021 0.000 1.037 97 T CA 1.561 63.692 62.100 0.051 0.000 1.144 97 T CB -0.146 68.852 68.868 0.216 0.000 0.864 97 T HN 0.175 nan 8.240 nan 0.000 0.444 98 L N 0.362 121.504 121.223 -0.135 0.000 2.027 98 L HA -0.055 4.285 4.340 0.000 0.000 0.206 98 L C 2.683 179.473 176.870 -0.132 0.000 1.074 98 L CA 1.330 56.066 54.840 -0.174 0.000 0.745 98 L CB -0.448 41.394 42.059 -0.362 0.000 0.898 98 L HN 0.191 nan 8.230 nan 0.000 0.433 99 K N -0.111 120.205 120.400 -0.139 0.000 2.209 99 K HA -0.206 4.114 4.320 0.000 0.000 0.204 99 K C 1.918 178.482 176.600 -0.059 0.000 1.048 99 K CA 1.174 57.397 56.287 -0.106 0.000 0.940 99 K CB -0.030 32.408 32.500 -0.103 0.000 0.729 99 K HN 0.363 nan 8.250 nan 0.000 0.451 100 E N 0.759 120.934 120.200 -0.041 0.000 2.072 100 E HA -0.066 4.284 4.350 0.000 0.000 0.190 100 E C 1.917 178.515 176.600 -0.003 0.000 0.982 100 E CA 0.571 56.962 56.400 -0.015 0.000 0.803 100 E CB 0.100 29.800 29.700 -0.000 0.000 0.755 100 E HN 0.219 nan 8.360 nan 0.000 0.453 101 I N 0.622 121.192 120.570 0.001 0.000 2.286 101 I HA -0.258 3.912 4.170 0.000 0.000 0.248 101 I C 2.333 178.458 176.117 0.014 0.000 1.115 101 I CA 0.945 62.258 61.300 0.022 0.000 1.392 101 I CB -0.358 37.665 38.000 0.039 0.000 1.065 101 I HN 0.138 nan 8.210 nan 0.000 0.418 102 T N 0.445 114.992 114.554 -0.012 0.000 2.652 102 T HA -0.227 4.123 4.350 0.000 0.000 0.267 102 T C 1.551 176.249 174.700 -0.003 0.000 1.039 102 T CA 1.498 63.588 62.100 -0.016 0.000 1.153 102 T CB -0.311 68.526 68.868 -0.051 0.000 0.863 102 T HN 0.388 nan 8.240 nan 0.000 0.428 103 E N 0.144 120.339 120.200 -0.008 0.000 2.501 103 E HA 0.086 4.436 4.350 0.000 0.000 0.203 103 E C 1.512 178.119 176.600 0.012 0.000 1.072 103 E CA 0.323 56.722 56.400 -0.001 0.000 0.885 103 E CB -0.390 29.307 29.700 -0.006 0.000 0.813 103 E HN 0.602 nan 8.360 nan 0.000 0.556 104 G N 1.304 110.116 108.800 0.021 0.000 2.184 104 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 104 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 104 G C 0.201 175.122 174.900 0.035 0.000 0.975 104 G CA 0.594 45.714 45.100 0.033 0.000 0.642 104 G HN 0.256 nan 8.290 nan 0.000 0.536 105 K N 0.476 120.890 120.400 0.024 0.000 2.149 105 K HA 0.498 4.818 4.320 0.000 0.000 0.245 105 K C 0.555 177.164 176.600 0.016 0.000 1.024 105 K CA 0.242 56.541 56.287 0.020 0.000 0.899 105 K CB 0.340 32.846 32.500 0.010 0.000 1.038 105 K HN 0.112 nan 8.250 nan 0.000 0.496 106 T N 0.234 114.786 114.554 -0.004 0.000 2.922 106 T HA 0.520 4.870 4.350 0.000 0.000 0.285 106 T C -0.117 174.548 174.700 -0.059 0.000 1.005 106 T CA -0.723 61.344 62.100 -0.056 0.000 1.061 106 T CB 1.205 69.996 68.868 -0.127 0.000 1.007 106 T HN 0.482 nan 8.240 nan 0.000 0.502 107 V N 1.425 121.293 119.914 -0.076 0.000 3.040 107 V HA 0.772 4.892 4.120 0.000 0.000 0.312 107 V C -0.913 175.147 176.094 -0.057 0.000 1.115 107 V CA -1.210 61.071 62.300 -0.032 0.000 0.998 107 V CB 2.143 33.986 31.823 0.033 0.000 1.042 107 V HN 0.604 nan 8.190 nan 0.000 0.433 108 Q N 4.229 124.014 119.800 -0.025 0.000 2.357 108 Q HA 0.536 4.877 4.340 0.000 0.000 0.266 108 Q C -1.269 174.714 176.000 -0.027 0.000 1.021 108 Q CA -0.688 55.092 55.803 -0.038 0.000 0.784 108 Q CB 2.094 30.810 28.738 -0.037 0.000 1.243 108 Q HN 0.669 nan 8.270 nan 0.000 0.465 109 I N 5.582 126.124 120.570 -0.047 0.000 2.337 109 I HA 0.205 4.376 4.170 0.000 0.000 0.291 109 I C -1.709 174.290 176.117 -0.197 0.000 1.046 109 I CA -2.465 58.750 61.300 -0.142 0.000 1.324 109 I CB 0.171 38.115 38.000 -0.092 0.000 1.409 109 I HN 0.199 nan 8.210 nan 0.000 0.494 110 P HA 0.042 nan 4.420 nan 0.000 0.271 110 P C -0.561 176.665 177.300 -0.124 0.000 1.233 110 P CA 0.006 63.004 63.100 -0.171 0.000 0.795 110 P CB 1.085 32.684 31.700 -0.169 0.000 0.936 111 V N 1.501 121.403 119.914 -0.020 0.000 2.577 111 V HA 0.240 4.361 4.120 0.000 0.000 0.303 111 V C -0.618 175.549 176.094 0.122 0.000 1.042 111 V CA -0.545 61.773 62.300 0.030 0.000 0.872 111 V CB 1.310 33.137 31.823 0.007 0.000 0.998 111 V HN 0.447 nan 8.190 nan 0.000 0.423 112 Y N 2.624 122.925 120.300 0.001 0.000 2.361 112 Y HA 0.536 5.086 4.550 0.000 0.000 0.332 112 Y C 0.042 175.935 175.900 -0.011 0.000 1.101 112 Y CA -0.926 57.192 58.100 0.029 0.000 1.137 112 Y CB 1.766 40.309 38.460 0.139 0.000 1.207 112 Y HN 0.768 nan 8.280 nan 0.000 0.463 113 D N 4.411 124.566 120.400 -0.407 0.000 2.479 113 D HA 0.166 4.806 4.640 0.000 0.000 0.247 113 D C 0.535 176.479 176.300 -0.593 0.000 1.119 113 D CA -0.047 53.738 54.000 -0.358 0.000 0.922 113 D CB -0.701 39.914 40.800 -0.309 0.000 1.014 113 D HN 0.543 nan 8.370 nan 0.000 0.510 114 F N 1.914 121.649 119.950 -0.359 0.000 2.608 114 F HA 0.011 4.539 4.527 0.000 0.000 0.293 114 F C 1.306 176.762 175.800 -0.572 0.000 1.163 114 F CA 0.730 58.512 58.000 -0.364 0.000 1.488 114 F CB -0.930 37.935 39.000 -0.225 0.000 1.116 114 F HN 0.417 nan 8.300 nan 0.000 0.613 115 V N -0.745 118.830 119.914 -0.565 0.000 2.521 115 V HA 0.039 4.159 4.120 0.000 0.000 0.239 115 V C 2.830 178.504 176.094 -0.701 0.000 1.053 115 V CA 1.662 63.646 62.300 -0.528 0.000 1.073 115 V CB -0.475 31.173 31.823 -0.291 0.000 0.746 115 V HN 0.615 nan 8.190 nan 0.000 0.476 116 S N -1.702 113.662 115.700 -0.560 0.000 2.528 116 S HA -0.035 4.436 4.470 0.000 0.000 0.219 116 S C 0.866 175.259 174.600 -0.345 0.000 0.985 116 S CA 0.246 58.216 58.200 -0.384 0.000 0.914 116 S CB -0.188 62.860 63.200 -0.253 0.000 0.776 116 S HN 0.670 nan 8.310 nan 0.000 0.526 117 H N 0.577 119.444 119.070 -0.337 0.000 2.826 117 H HA -0.106 4.450 4.556 0.000 0.000 0.306 117 H C 0.080 175.272 175.328 -0.225 0.000 1.235 117 H CA 0.872 56.749 56.048 -0.285 0.000 1.150 117 H CB -1.892 27.829 29.762 -0.068 0.000 1.409 117 H HN 0.553 nan 8.280 nan 0.000 0.420 118 S N -0.608 114.873 115.700 -0.366 0.000 2.607 118 S HA 0.673 5.144 4.470 0.000 0.000 0.273 118 S C -0.301 174.203 174.600 -0.160 0.000 1.148 118 S CA -0.988 57.140 58.200 -0.121 0.000 0.833 118 S CB 2.025 65.174 63.200 -0.085 0.000 1.130 118 S HN 0.357 nan 8.310 nan 0.000 0.470 119 R N 1.759 122.284 120.500 0.041 0.000 2.404 119 R HA 0.446 4.787 4.340 0.000 0.000 0.291 119 R C 0.159 176.458 176.300 -0.001 0.000 1.025 119 R CA -0.720 55.423 56.100 0.072 0.000 0.991 119 R CB 0.995 31.369 30.300 0.123 0.000 1.053 119 R HN 0.566 nan 8.270 nan 0.000 0.479 120 K N 1.262 121.655 120.400 -0.012 0.000 2.525 120 K HA 0.072 4.392 4.320 0.000 0.000 0.262 120 K C 1.448 178.042 176.600 -0.011 0.000 1.049 120 K CA 0.368 56.640 56.287 -0.025 0.000 0.961 120 K CB 0.258 32.741 32.500 -0.029 0.000 1.258 120 K HN 0.710 nan 8.250 nan 0.000 0.501 121 E N 0.698 120.889 120.200 -0.014 0.000 2.413 121 E HA 0.007 4.357 4.350 0.000 0.000 0.203 121 E C -0.225 176.369 176.600 -0.010 0.000 0.957 121 E CA 0.204 56.599 56.400 -0.009 0.000 0.950 121 E CB -0.232 29.462 29.700 -0.010 0.000 0.957 121 E HN 0.616 nan 8.360 nan 0.000 0.497 122 E N 1.511 121.704 120.200 -0.012 0.000 2.299 122 E HA 0.381 4.732 4.350 0.000 0.000 0.272 122 E C 0.096 176.687 176.600 -0.014 0.000 1.043 122 E CA 0.352 56.745 56.400 -0.012 0.000 0.895 122 E CB 0.878 30.570 29.700 -0.013 0.000 1.011 122 E HN 0.450 nan 8.360 nan 0.000 0.432 123 T N -1.166 113.378 114.554 -0.016 0.000 2.916 123 T HA 0.551 4.902 4.350 0.000 0.000 0.292 123 T C -0.166 174.521 174.700 -0.023 0.000 1.055 123 T CA -0.971 61.114 62.100 -0.026 0.000 1.009 123 T CB 1.279 70.128 68.868 -0.031 0.000 1.118 123 T HN 0.137 nan 8.240 nan 0.000 0.497 124 V N 1.734 121.630 119.914 -0.029 0.000 2.617 124 V HA 0.535 4.655 4.120 0.000 0.000 0.298 124 V C 0.443 176.518 176.094 -0.031 0.000 1.048 124 V CA -0.709 61.581 62.300 -0.015 0.000 0.964 124 V CB 1.618 33.437 31.823 -0.007 0.000 1.004 124 V HN 1.132 nan 8.190 nan 0.000 0.466 125 T N 3.377 117.914 114.554 -0.028 0.000 2.749 125 T HA 0.555 4.905 4.350 0.000 0.000 0.287 125 T C -0.416 174.219 174.700 -0.108 0.000 0.970 125 T CA -0.364 61.664 62.100 -0.120 0.000 0.980 125 T CB 1.296 70.068 68.868 -0.159 0.000 0.924 125 T HN 0.369 nan 8.240 nan 0.000 0.456 126 V N 4.517 124.335 119.914 -0.161 0.000 2.376 126 V HA 0.360 4.481 4.120 0.000 0.000 0.287 126 V C -1.006 175.015 176.094 -0.122 0.000 1.015 126 V CA -1.032 61.244 62.300 -0.039 0.000 0.834 126 V CB 0.402 32.251 31.823 0.043 0.000 1.001 126 V HN 0.788 nan 8.190 nan 0.000 0.428 127 Y N 4.656 124.984 120.300 0.047 0.000 2.299 127 Y HA 0.434 4.984 4.550 0.000 0.000 0.326 127 Y C -1.720 174.208 175.900 0.046 0.000 1.164 127 Y CA -2.778 55.347 58.100 0.042 0.000 1.234 127 Y CB 0.278 38.759 38.460 0.034 0.000 1.219 127 Y HN 0.481 nan 8.280 nan 0.000 0.497 128 P HA -0.020 nan 4.420 nan 0.000 0.260 128 P C -0.962 176.412 177.300 0.124 0.000 1.147 128 P CA 0.727 63.900 63.100 0.123 0.000 0.758 128 P CB 0.279 32.041 31.700 0.104 0.000 0.744 129 A N 3.197 126.083 122.820 0.109 0.000 2.423 129 A HA 0.425 4.745 4.320 0.000 0.000 0.304 129 A C 0.809 178.452 177.584 0.098 0.000 1.104 129 A CA -0.577 51.522 52.037 0.103 0.000 0.757 129 A CB 1.034 20.101 19.000 0.111 0.000 1.313 129 A HN 0.419 nan 8.150 nan 0.000 0.423 130 D N -0.266 120.188 120.400 0.090 0.000 2.123 130 D HA 0.029 4.669 4.640 0.000 0.000 0.200 130 D C 0.263 176.648 176.300 0.142 0.000 0.976 130 D CA 1.704 55.761 54.000 0.095 0.000 0.831 130 D CB 0.077 40.914 40.800 0.062 0.000 0.974 130 D HN 0.209 nan 8.370 nan 0.000 0.469 131 V N 1.756 121.756 119.914 0.143 0.000 2.444 131 V HA 0.303 4.423 4.120 0.000 0.000 0.294 131 V C -0.024 176.172 176.094 0.169 0.000 1.022 131 V CA -0.732 61.686 62.300 0.196 0.000 0.850 131 V CB 2.479 34.409 31.823 0.179 0.000 0.992 131 V HN -0.230 nan 8.190 nan 0.000 0.426 132 V N 6.108 126.131 119.914 0.182 0.000 2.581 132 V HA 0.525 4.645 4.120 0.000 0.000 0.303 132 V C -0.304 175.898 176.094 0.180 0.000 1.041 132 V CA -0.614 61.788 62.300 0.170 0.000 0.907 132 V CB 2.081 34.008 31.823 0.174 0.000 0.994 132 V HN 0.656 nan 8.190 nan 0.000 0.442 133 L N 4.654 125.972 121.223 0.159 0.000 2.295 133 L HA 0.477 4.817 4.340 0.000 0.000 0.281 133 L C -1.009 175.943 176.870 0.137 0.000 1.018 133 L CA -0.243 54.671 54.840 0.122 0.000 0.841 133 L CB 1.211 43.310 42.059 0.068 0.000 1.218 133 L HN 0.560 nan 8.230 nan 0.000 0.424 134 F N 4.371 124.333 119.950 0.021 0.000 2.371 134 F HA 0.297 4.824 4.527 0.000 0.000 0.363 134 F C 0.348 176.083 175.800 -0.108 0.000 1.122 134 F CA -0.291 57.721 58.000 0.021 0.000 1.129 134 F CB 0.776 39.897 39.000 0.203 0.000 1.173 134 F HN 0.370 nan 8.300 nan 0.000 0.489 135 E N 5.006 124.874 120.200 -0.553 0.000 2.133 135 E HA 0.625 4.976 4.350 0.000 0.000 0.274 135 E C -0.963 175.296 176.600 -0.569 0.000 0.930 135 E CA -0.567 55.566 56.400 -0.444 0.000 0.770 135 E CB 1.421 30.960 29.700 -0.268 0.000 1.104 135 E HN 0.869 nan 8.360 nan 0.000 0.403 136 G N 3.593 112.107 108.800 -0.476 0.000 2.655 136 G HA2 0.200 4.160 3.960 0.000 0.000 0.296 136 G HA3 0.200 4.160 3.960 0.000 0.000 0.296 136 G C 0.804 175.475 174.900 -0.381 0.000 1.485 136 G CA -0.346 44.491 45.100 -0.437 0.000 0.869 136 G HN 0.528 nan 8.290 nan 0.000 0.540 137 I N -1.223 119.172 120.570 -0.291 0.000 2.423 137 I HA 0.066 4.236 4.170 0.000 0.000 0.254 137 I C 0.856 176.852 176.117 -0.202 0.000 1.151 137 I CA 1.285 62.477 61.300 -0.180 0.000 1.421 137 I CB -0.167 37.820 38.000 -0.022 0.000 1.079 137 I HN 0.215 nan 8.210 nan 0.000 0.431 138 L N 0.918 121.947 121.223 -0.322 0.000 3.255 138 L HA 0.459 4.799 4.340 0.000 0.000 0.293 138 L C 1.915 178.704 176.870 -0.136 0.000 1.302 138 L CA -0.150 54.562 54.840 -0.213 0.000 0.977 138 L CB 0.654 42.525 42.059 -0.313 0.000 1.390 138 L HN 0.117 nan 8.230 nan 0.000 0.588 139 A N 0.038 122.720 122.820 -0.231 0.000 2.015 139 A HA -0.072 4.248 4.320 0.000 0.000 0.219 139 A C 1.383 179.124 177.584 0.261 0.000 1.163 139 A CA 1.476 53.496 52.037 -0.029 0.000 0.646 139 A CB -0.257 18.570 19.000 -0.289 0.000 0.806 139 A HN 0.400 nan 8.150 nan 0.000 0.448 140 F N -2.922 117.161 119.950 0.222 0.000 2.653 140 F HA 0.255 4.782 4.527 0.000 0.000 0.304 140 F C 1.359 177.255 175.800 0.160 0.000 1.092 140 F CA -1.392 56.731 58.000 0.205 0.000 1.279 140 F CB -1.094 38.066 39.000 0.266 0.000 1.044 140 F HN 0.344 nan 8.300 nan 0.000 0.564 141 Y N 1.042 121.452 120.300 0.183 0.000 2.200 141 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 141 Y C 1.105 177.034 175.900 0.048 0.000 1.137 141 Y CA 0.651 58.823 58.100 0.121 0.000 1.163 141 Y CB -0.163 38.326 38.460 0.049 0.000 0.988 141 Y HN -0.189 nan 8.280 nan 0.000 0.518 142 S N 1.426 117.114 115.700 -0.020 0.000 2.452 142 S HA 0.077 4.547 4.470 0.000 0.000 0.284 142 S C 0.920 175.420 174.600 -0.168 0.000 1.171 142 S CA -0.501 57.617 58.200 -0.136 0.000 1.064 142 S CB 1.494 64.666 63.200 -0.046 0.000 0.967 142 S HN 0.475 nan 8.310 nan 0.000 0.484 143 Q N 2.477 122.144 119.800 -0.222 0.000 2.061 143 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 143 Q C 1.219 177.098 176.000 -0.200 0.000 0.984 143 Q CA 1.806 57.469 55.803 -0.233 0.000 0.846 143 Q CB -0.076 28.539 28.738 -0.205 0.000 0.902 143 Q HN 0.690 nan 8.270 nan 0.000 0.421 144 E N -0.360 119.736 120.200 -0.173 0.000 2.065 144 E HA -0.211 4.139 4.350 0.000 0.000 0.201 144 E C 1.938 178.391 176.600 -0.244 0.000 1.016 144 E CA 1.809 58.102 56.400 -0.178 0.000 0.818 144 E CB -0.305 29.308 29.700 -0.146 0.000 0.749 144 E HN 0.253 nan 8.360 nan 0.000 0.453 145 V N 0.470 120.230 119.914 -0.256 0.000 2.270 145 V HA -0.214 3.906 4.120 0.000 0.000 0.245 145 V C 2.435 178.233 176.094 -0.493 0.000 1.043 145 V CA 1.927 63.992 62.300 -0.391 0.000 1.014 145 V CB -0.542 31.109 31.823 -0.287 0.000 0.645 145 V HN 0.228 nan 8.190 nan 0.000 0.447 146 R N 0.353 120.737 120.500 -0.193 0.000 2.117 146 R HA -0.236 4.104 4.340 0.000 0.000 0.243 146 R C 1.788 177.994 176.300 -0.156 0.000 1.143 146 R CA 2.231 58.321 56.100 -0.018 0.000 0.968 146 R CB -0.432 29.807 30.300 -0.103 0.000 0.863 146 R HN 0.516 nan 8.270 nan 0.000 0.444 147 D N 0.361 120.616 120.400 -0.241 0.000 2.348 147 D HA -0.068 4.572 4.640 0.000 0.000 0.216 147 D C 1.720 177.868 176.300 -0.253 0.000 0.970 147 D CA 0.568 54.443 54.000 -0.208 0.000 0.889 147 D CB 0.046 40.739 40.800 -0.178 0.000 0.912 147 D HN 0.344 nan 8.370 nan 0.000 0.524 148 L N -0.440 120.525 121.223 -0.431 0.000 2.395 148 L HA 0.023 4.363 4.340 0.000 0.000 0.218 148 L C 0.306 176.940 176.870 -0.394 0.000 1.130 148 L CA 0.152 54.723 54.840 -0.450 0.000 0.826 148 L CB -0.204 41.496 42.059 -0.598 0.000 0.941 148 L HN -0.128 nan 8.230 nan 0.000 0.451 149 F N 0.457 120.313 119.950 -0.157 0.000 2.467 149 F HA 0.112 4.640 4.527 0.000 0.000 0.362 149 F C 1.541 177.209 175.800 -0.219 0.000 1.090 149 F CA -0.291 57.605 58.000 -0.172 0.000 1.202 149 F CB 0.414 39.354 39.000 -0.100 0.000 1.113 149 F HN -0.096 nan 8.300 nan 0.000 0.541 150 Q N 2.142 121.846 119.800 -0.161 0.000 2.269 150 Q HA 0.080 4.421 4.340 0.000 0.000 0.201 150 Q C 0.185 176.107 176.000 -0.129 0.000 0.946 150 Q CA 0.837 56.484 55.803 -0.260 0.000 0.877 150 Q CB 0.351 28.669 28.738 -0.699 0.000 0.963 150 Q HN 0.716 nan 8.270 nan 0.000 0.472 151 M N 0.454 119.979 119.600 -0.126 0.000 2.326 151 M HA 0.312 4.792 4.480 0.000 0.000 0.292 151 M C -1.699 174.574 176.300 -0.046 0.000 1.081 151 M CA -0.289 55.007 55.300 -0.007 0.000 0.919 151 M CB 1.648 34.326 32.600 0.129 0.000 1.634 151 M HN -0.290 nan 8.290 nan 0.000 0.451 152 K N 6.048 126.393 120.400 -0.091 0.000 2.394 152 K HA 0.619 4.939 4.320 0.000 0.000 0.260 152 K C -1.505 175.086 176.600 -0.014 0.000 0.967 152 K CA -0.475 55.686 56.287 -0.209 0.000 0.855 152 K CB 1.780 33.915 32.500 -0.608 0.000 1.101 152 K HN 0.652 nan 8.250 nan 0.000 0.433 153 L N 3.510 124.848 121.223 0.193 0.000 2.322 153 L HA 0.549 4.889 4.340 0.000 0.000 0.281 153 L C -0.871 176.230 176.870 0.385 0.000 1.014 153 L CA -1.008 53.968 54.840 0.227 0.000 0.815 153 L CB 0.934 43.065 42.059 0.120 0.000 1.247 153 L HN 0.518 nan 8.230 nan 0.000 0.421 154 F N 3.116 123.189 119.950 0.206 0.000 2.460 154 F HA 0.489 5.016 4.527 0.000 0.000 0.341 154 F C -0.403 175.458 175.800 0.101 0.000 1.130 154 F CA -0.700 57.413 58.000 0.189 0.000 0.962 154 F CB 1.530 40.673 39.000 0.240 0.000 1.171 154 F HN 0.033 nan 8.300 nan 0.000 0.436 155 V N 5.276 125.035 119.914 -0.257 0.000 2.372 155 V HA 0.124 4.244 4.120 0.000 0.000 0.261 155 V C -0.464 175.597 176.094 -0.054 0.000 1.055 155 V CA -0.310 61.929 62.300 -0.101 0.000 0.930 155 V CB 0.720 32.456 31.823 -0.146 0.000 1.031 155 V HN 0.594 nan 8.190 nan 0.000 0.479 156 D N 3.966 124.510 120.400 0.240 0.000 2.317 156 D HA 0.444 5.084 4.640 0.000 0.000 0.234 156 D C -0.291 176.114 176.300 0.175 0.000 1.112 156 D CA 0.077 54.290 54.000 0.356 0.000 0.840 156 D CB 1.152 42.191 40.800 0.398 0.000 1.078 156 D HN 0.548 nan 8.370 nan 0.000 0.486 157 T N 3.326 117.965 114.554 0.141 0.000 2.881 157 T HA 0.223 4.573 4.350 0.000 0.000 0.290 157 T C -0.687 174.042 174.700 0.048 0.000 1.000 157 T CA -0.920 61.218 62.100 0.063 0.000 0.978 157 T CB 1.242 70.116 68.868 0.011 0.000 0.997 157 T HN 0.220 nan 8.240 nan 0.000 0.443 158 D N 1.708 122.129 120.400 0.034 0.000 2.548 158 D HA 0.091 4.731 4.640 0.000 0.000 0.231 158 D C 1.333 177.614 176.300 -0.032 0.000 1.142 158 D CA 0.109 54.120 54.000 0.018 0.000 0.866 158 D CB 0.785 41.593 40.800 0.013 0.000 1.190 158 D HN 0.635 nan 8.370 nan 0.000 0.469 159 A N 3.175 125.970 122.820 -0.043 0.000 1.902 159 A HA -0.238 4.082 4.320 0.000 0.000 0.217 159 A C 1.662 179.206 177.584 -0.067 0.000 1.181 159 A CA 1.945 53.925 52.037 -0.095 0.000 0.623 159 A CB -0.322 18.647 19.000 -0.051 0.000 0.818 159 A HN 0.681 nan 8.150 nan 0.000 0.443 160 D N -0.664 119.712 120.400 -0.040 0.000 2.144 160 D HA -0.122 4.518 4.640 0.000 0.000 0.199 160 D C 1.626 177.881 176.300 -0.074 0.000 0.984 160 D CA 1.918 55.884 54.000 -0.056 0.000 0.834 160 D CB -1.411 39.370 40.800 -0.031 0.000 0.955 160 D HN 0.323 nan 8.370 nan 0.000 0.465 161 T N 0.167 114.688 114.554 -0.055 0.000 2.746 161 T HA -0.114 4.237 4.350 0.000 0.000 0.267 161 T C 2.025 176.680 174.700 -0.074 0.000 1.039 161 T CA 1.405 63.474 62.100 -0.053 0.000 1.142 161 T CB -0.196 68.653 68.868 -0.033 0.000 0.866 161 T HN 0.116 nan 8.240 nan 0.000 0.444 162 R N 0.331 120.779 120.500 -0.088 0.000 2.105 162 R HA 0.075 4.416 4.340 0.000 0.000 0.239 162 R C 2.414 178.629 176.300 -0.141 0.000 1.135 162 R CA 0.927 56.964 56.100 -0.104 0.000 0.967 162 R CB -0.475 29.747 30.300 -0.131 0.000 0.861 162 R HN 0.317 nan 8.270 nan 0.000 0.442 163 L N -0.112 120.986 121.223 -0.209 0.000 2.093 163 L HA -0.186 4.154 4.340 0.000 0.000 0.208 163 L C 2.277 179.012 176.870 -0.224 0.000 1.085 163 L CA 1.364 55.991 54.840 -0.355 0.000 0.755 163 L CB -0.363 41.411 42.059 -0.475 0.000 0.904 163 L HN 0.298 nan 8.230 nan 0.000 0.435 164 S N 0.024 115.636 115.700 -0.148 0.000 2.351 164 S HA -0.250 4.220 4.470 0.000 0.000 0.220 164 S C 2.009 176.560 174.600 -0.083 0.000 1.035 164 S CA 1.579 59.719 58.200 -0.101 0.000 1.031 164 S CB -0.084 63.073 63.200 -0.072 0.000 0.928 164 S HN 0.423 nan 8.310 nan 0.000 0.433 165 R N 0.438 120.894 120.500 -0.073 0.000 2.081 165 R HA -0.001 4.339 4.340 0.000 0.000 0.235 165 R C 2.780 179.049 176.300 -0.052 0.000 1.131 165 R CA 1.444 57.512 56.100 -0.053 0.000 0.960 165 R CB -0.400 29.873 30.300 -0.045 0.000 0.856 165 R HN 0.371 nan 8.270 nan 0.000 0.436 166 R N 0.841 121.299 120.500 -0.069 0.000 2.091 166 R HA -0.142 4.198 4.340 0.000 0.000 0.238 166 R C 2.102 178.373 176.300 -0.049 0.000 1.136 166 R CA 1.579 57.649 56.100 -0.051 0.000 0.959 166 R CB -0.216 30.045 30.300 -0.065 0.000 0.856 166 R HN 0.088 nan 8.270 nan 0.000 0.437 167 V N 1.188 121.054 119.914 -0.079 0.000 2.261 167 V HA -0.269 3.851 4.120 0.000 0.000 0.246 167 V C 2.342 178.414 176.094 -0.035 0.000 1.047 167 V CA 1.448 63.712 62.300 -0.060 0.000 1.015 167 V CB -0.483 31.294 31.823 -0.078 0.000 0.642 167 V HN 0.265 nan 8.190 nan 0.000 0.446 168 L N 0.372 121.573 121.223 -0.037 0.000 2.012 168 L HA -0.199 4.142 4.340 0.000 0.000 0.210 168 L C 2.937 179.797 176.870 -0.017 0.000 1.073 168 L CA 2.706 57.531 54.840 -0.025 0.000 0.748 168 L CB -1.594 40.449 42.059 -0.026 0.000 0.891 168 L HN 0.438 nan 8.230 nan 0.000 0.431 169 R N -0.357 120.133 120.500 -0.016 0.000 2.070 169 R HA -0.161 4.179 4.340 0.000 0.000 0.233 169 R C 2.025 178.325 176.300 -0.001 0.000 1.137 169 R CA 1.901 57.996 56.100 -0.008 0.000 0.945 169 R CB -1.680 28.617 30.300 -0.006 0.000 0.845 169 R HN 0.390 nan 8.270 nan 0.000 0.430 170 D N 0.092 120.493 120.400 0.002 0.000 2.149 170 D HA -0.091 4.549 4.640 0.000 0.000 0.198 170 D C 1.783 178.087 176.300 0.007 0.000 0.990 170 D CA 1.336 55.342 54.000 0.011 0.000 0.839 170 D CB -0.202 40.610 40.800 0.020 0.000 0.948 170 D HN 0.432 nan 8.370 nan 0.000 0.460 171 I N -0.004 120.566 120.570 0.001 0.000 2.394 171 I HA -0.205 3.965 4.170 0.000 0.000 0.251 171 I C 1.932 178.049 176.117 -0.000 0.000 1.136 171 I CA 0.861 62.161 61.300 0.001 0.000 1.425 171 I CB 0.173 38.170 38.000 -0.004 0.000 1.079 171 I HN -0.147 nan 8.210 nan 0.000 0.425 172 S N 0.152 115.851 115.700 -0.002 0.000 2.387 172 S HA -0.128 4.342 4.470 0.000 0.000 0.226 172 S C 1.706 176.305 174.600 -0.001 0.000 1.026 172 S CA 1.365 59.564 58.200 -0.002 0.000 0.972 172 S CB -0.208 62.989 63.200 -0.004 0.000 0.814 172 S HN 0.555 nan 8.310 nan 0.000 0.477 173 E N 0.750 120.950 120.200 0.000 0.000 2.110 173 E HA 0.108 4.458 4.350 0.000 0.000 0.193 173 E C 2.462 179.062 176.600 -0.000 0.000 0.950 173 E CA 0.659 57.059 56.400 0.000 0.000 0.840 173 E CB -0.198 29.503 29.700 0.002 0.000 0.809 173 E HN 0.371 nan 8.360 nan 0.000 0.465 174 R N 1.115 121.616 120.500 0.002 0.000 2.297 174 R HA 0.149 4.489 4.340 0.000 0.000 0.197 174 R C 1.669 177.970 176.300 0.002 0.000 0.943 174 R CA 0.882 56.983 56.100 0.001 0.000 1.038 174 R CB -1.128 29.174 30.300 0.004 0.000 0.957 174 R HN 0.342 nan 8.270 nan 0.000 0.484 175 G N 1.154 109.956 108.800 0.003 0.000 2.258 175 G HA2 -0.323 3.638 3.960 0.000 0.000 0.274 175 G HA3 -0.323 3.638 3.960 0.000 0.000 0.274 175 G C 0.227 175.131 174.900 0.007 0.000 1.021 175 G CA 0.490 45.592 45.100 0.003 0.000 0.798 175 G HN 0.698 nan 8.290 nan 0.000 0.507 176 R N 0.360 120.866 120.500 0.011 0.000 2.543 176 R HA 0.215 4.555 4.340 0.000 0.000 0.277 176 R C -0.261 176.050 176.300 0.018 0.000 1.074 176 R CA -0.434 55.677 56.100 0.018 0.000 1.076 176 R CB 0.494 30.809 30.300 0.025 0.000 0.993 176 R HN 0.209 nan 8.270 nan 0.000 0.459 177 D N 3.216 123.629 120.400 0.021 0.000 2.383 177 D HA -0.065 4.575 4.640 0.000 0.000 0.252 177 D C 1.378 177.692 176.300 0.024 0.000 1.166 177 D CA -0.118 53.894 54.000 0.020 0.000 0.879 177 D CB 0.970 41.782 40.800 0.021 0.000 1.164 177 D HN 0.276 nan 8.370 nan 0.000 0.462 178 L N 3.439 124.672 121.223 0.017 0.000 2.095 178 L HA -0.335 4.006 4.340 0.000 0.000 0.229 178 L C 2.120 179.005 176.870 0.026 0.000 1.097 178 L CA 2.127 56.976 54.840 0.015 0.000 0.813 178 L CB -0.607 41.456 42.059 0.007 0.000 0.907 178 L HN 0.500 nan 8.230 nan 0.000 0.445 179 E N -1.096 119.121 120.200 0.028 0.000 2.085 179 E HA -0.246 4.104 4.350 0.000 0.000 0.194 179 E C 2.188 178.820 176.600 0.054 0.000 0.994 179 E CA 2.164 58.586 56.400 0.036 0.000 0.801 179 E CB -0.330 29.389 29.700 0.031 0.000 0.743 179 E HN 0.675 nan 8.360 nan 0.000 0.453 180 Q N 0.767 120.600 119.800 0.055 0.000 1.993 180 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 180 Q C 2.469 178.526 176.000 0.094 0.000 0.984 180 Q CA 2.020 57.867 55.803 0.074 0.000 0.837 180 Q CB -1.163 27.613 28.738 0.063 0.000 0.902 180 Q HN 0.526 nan 8.270 nan 0.000 0.423 181 I N 0.278 120.896 120.570 0.079 0.000 2.143 181 I HA -0.336 3.835 4.170 0.000 0.000 0.245 181 I C 2.598 178.791 176.117 0.128 0.000 1.068 181 I CA 1.785 63.139 61.300 0.091 0.000 1.326 181 I CB -0.306 37.724 38.000 0.050 0.000 1.028 181 I HN 0.338 nan 8.210 nan 0.000 0.412 182 L N -0.660 120.622 121.223 0.099 0.000 2.131 182 L HA -0.136 4.205 4.340 0.000 0.000 0.206 182 L C 2.719 179.687 176.870 0.163 0.000 1.087 182 L CA 1.002 55.919 54.840 0.129 0.000 0.767 182 L CB -0.544 41.554 42.059 0.065 0.000 0.917 182 L HN 0.217 nan 8.230 nan 0.000 0.441 183 S N -0.463 115.308 115.700 0.117 0.000 2.356 183 S HA -0.272 4.199 4.470 0.000 0.000 0.223 183 S C 2.023 176.692 174.600 0.115 0.000 1.032 183 S CA 1.575 59.831 58.200 0.094 0.000 1.005 183 S CB -0.148 63.100 63.200 0.081 0.000 0.867 183 S HN 0.416 nan 8.310 nan 0.000 0.449 184 Q N -0.899 119.012 119.800 0.186 0.000 2.050 184 Q HA -0.198 4.143 4.340 0.000 0.000 0.202 184 Q C 1.989 178.137 176.000 0.247 0.000 0.980 184 Q CA 1.897 57.872 55.803 0.287 0.000 0.840 184 Q CB -0.447 28.460 28.738 0.283 0.000 0.898 184 Q HN 0.776 nan 8.270 nan 0.000 0.424 185 Y N 1.074 121.445 120.300 0.119 0.000 2.097 185 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 185 Y C 2.049 177.982 175.900 0.055 0.000 1.152 185 Y CA 1.817 59.971 58.100 0.090 0.000 1.136 185 Y CB -0.287 38.204 38.460 0.052 0.000 0.975 185 Y HN 0.140 nan 8.280 nan 0.000 0.498 186 I N -0.472 120.104 120.570 0.011 0.000 2.315 186 I HA -0.245 3.926 4.170 0.000 0.000 0.248 186 I C 2.146 178.155 176.117 -0.180 0.000 1.117 186 I CA 1.817 63.066 61.300 -0.084 0.000 1.404 186 I CB -1.692 36.325 38.000 0.029 0.000 1.071 186 I HN 0.296 nan 8.210 nan 0.000 0.419 187 T N 0.834 115.259 114.554 -0.214 0.000 2.732 187 T HA -0.048 4.303 4.350 0.000 0.000 0.261 187 T C 1.641 175.952 174.700 -0.649 0.000 1.040 187 T CA 1.501 63.309 62.100 -0.486 0.000 1.145 187 T CB -0.185 68.262 68.868 -0.702 0.000 0.866 187 T HN 0.115 nan 8.240 nan 0.000 0.427 188 F N 0.095 120.027 119.950 -0.030 0.000 2.490 188 F HA 0.264 4.791 4.527 0.000 0.000 0.280 188 F C 2.364 178.149 175.800 -0.024 0.000 1.030 188 F CA -0.204 57.788 58.000 -0.014 0.000 1.367 188 F CB -0.858 38.153 39.000 0.018 0.000 1.131 188 F HN -0.134 nan 8.300 nan 0.000 0.632 189 V N 1.075 121.055 119.914 0.111 0.000 2.261 189 V HA -0.314 3.806 4.120 0.000 0.000 0.246 189 V C 2.453 178.485 176.094 -0.103 0.000 1.047 189 V CA 2.280 64.594 62.300 0.023 0.000 1.015 189 V CB -0.748 31.079 31.823 0.008 0.000 0.642 189 V HN 0.271 nan 8.190 nan 0.000 0.446 190 K N 0.495 120.631 120.400 -0.439 0.000 1.991 190 K HA -0.188 4.132 4.320 0.000 0.000 0.212 190 K C 0.028 176.601 176.600 -0.045 0.000 1.049 190 K CA 2.089 58.184 56.287 -0.321 0.000 0.932 190 K CB -1.256 30.960 32.500 -0.475 0.000 0.717 190 K HN 0.384 nan 8.250 nan 0.000 0.441 191 P HA -0.162 nan 4.420 nan 0.000 0.215 191 P C 0.992 178.288 177.300 -0.007 0.000 1.157 191 P CA 2.049 65.124 63.100 -0.040 0.000 0.874 191 P CB -0.099 31.570 31.700 -0.052 0.000 0.790 192 A N -1.053 121.829 122.820 0.102 0.000 1.877 192 A HA -0.221 4.099 4.320 0.000 0.000 0.216 192 A C 2.155 179.844 177.584 0.174 0.000 1.186 192 A CA 1.610 53.785 52.037 0.229 0.000 0.620 192 A CB -1.882 17.302 19.000 0.307 0.000 0.822 192 A HN 0.176 nan 8.150 nan 0.000 0.443 193 F N 0.957 120.942 119.950 0.060 0.000 2.069 193 F HA -0.201 4.327 4.527 0.000 0.000 0.298 193 F C 2.194 178.010 175.800 0.026 0.000 1.113 193 F CA 2.407 60.447 58.000 0.066 0.000 1.214 193 F CB -0.360 38.675 39.000 0.059 0.000 0.978 193 F HN 0.368 nan 8.300 nan 0.000 0.474 194 E N -0.311 119.885 120.200 -0.008 0.000 2.106 194 E HA -0.241 4.110 4.350 0.000 0.000 0.192 194 E C 2.171 178.615 176.600 -0.260 0.000 0.984 194 E CA 1.334 57.659 56.400 -0.125 0.000 0.806 194 E CB -0.287 29.429 29.700 0.025 0.000 0.750 194 E HN 0.596 nan 8.360 nan 0.000 0.458 195 E N -0.618 119.364 120.200 -0.364 0.000 2.158 195 E HA -0.118 4.232 4.350 0.000 0.000 0.191 195 E C 1.113 177.251 176.600 -0.769 0.000 0.982 195 E CA 0.835 56.845 56.400 -0.650 0.000 0.823 195 E CB 0.226 29.334 29.700 -0.987 0.000 0.766 195 E HN 0.175 nan 8.360 nan 0.000 0.468 196 F N -1.350 118.507 119.950 -0.156 0.000 2.577 196 F HA 0.117 4.644 4.527 0.000 0.000 0.276 196 F C 2.166 177.874 175.800 -0.153 0.000 1.032 196 F CA -0.251 57.633 58.000 -0.194 0.000 1.297 196 F CB -0.740 38.022 39.000 -0.397 0.000 1.061 196 F HN 0.152 nan 8.300 nan 0.000 0.680 197 C N 0.939 120.186 119.300 -0.088 0.000 2.610 197 C HA -0.013 4.448 4.460 0.000 0.000 0.285 197 C C 2.723 177.614 174.990 -0.165 0.000 1.267 197 C CA 0.620 59.558 59.018 -0.133 0.000 1.716 197 C CB -1.122 26.464 27.740 -0.257 0.000 2.117 197 C HN 0.498 nan 8.230 nan 0.000 0.481 198 L N 1.151 122.045 121.223 -0.548 0.000 2.034 198 L HA -0.164 4.176 4.340 0.000 0.000 0.217 198 L C -0.579 176.160 176.870 -0.218 0.000 1.077 198 L CA 2.379 56.996 54.840 -0.370 0.000 0.769 198 L CB -1.700 40.114 42.059 -0.408 0.000 0.890 198 L HN 0.333 nan 8.230 nan 0.000 0.435 199 P HA -0.127 nan 4.420 nan 0.000 0.225 199 P C 1.337 178.574 177.300 -0.105 0.000 1.148 199 P CA 1.570 64.600 63.100 -0.117 0.000 0.779 199 P CB -0.163 31.508 31.700 -0.050 0.000 0.780 200 T N -3.870 110.714 114.554 0.050 0.000 3.088 200 T HA 0.014 4.365 4.350 0.000 0.000 0.259 200 T C 1.694 176.484 174.700 0.151 0.000 1.122 200 T CA 0.327 62.578 62.100 0.250 0.000 1.095 200 T CB -0.513 68.682 68.868 0.545 0.000 0.930 200 T HN 0.076 nan 8.240 nan 0.000 0.508 201 K N 2.231 122.508 120.400 -0.205 0.000 2.281 201 K HA -0.122 4.199 4.320 0.000 0.000 0.203 201 K C 2.194 178.609 176.600 -0.309 0.000 1.046 201 K CA 1.245 57.186 56.287 -0.578 0.000 0.938 201 K CB -0.141 31.651 32.500 -1.180 0.000 0.737 201 K HN 0.643 nan 8.250 nan 0.000 0.458 202 K N -0.983 119.219 120.400 -0.330 0.000 2.439 202 K HA -0.128 4.192 4.320 0.000 0.000 0.197 202 K C 0.596 177.039 176.600 -0.263 0.000 1.041 202 K CA 0.964 57.057 56.287 -0.323 0.000 0.970 202 K CB -0.034 32.224 32.500 -0.402 0.000 0.773 202 K HN 0.138 nan 8.250 nan 0.000 0.479 203 Y N 1.407 121.667 120.300 -0.066 0.000 2.466 203 Y HA 0.334 4.884 4.550 0.000 0.000 0.272 203 Y C 1.053 176.794 175.900 -0.265 0.000 1.169 203 Y CA -0.778 57.241 58.100 -0.135 0.000 1.285 203 Y CB -0.076 38.315 38.460 -0.116 0.000 1.078 203 Y HN 0.112 nan 8.280 nan 0.000 0.523 204 A N 0.191 122.982 122.820 -0.049 0.000 2.351 204 A HA 0.186 4.507 4.320 0.000 0.000 0.257 204 A C 0.839 178.392 177.584 -0.052 0.000 1.087 204 A CA -0.151 51.842 52.037 -0.073 0.000 0.798 204 A CB 0.355 19.444 19.000 0.147 0.000 1.033 204 A HN 0.284 nan 8.150 nan 0.000 0.488 205 D N -0.296 120.075 120.400 -0.049 0.000 2.324 205 D HA 0.164 4.804 4.640 0.000 0.000 0.212 205 D C -0.168 176.134 176.300 0.003 0.000 0.984 205 D CA 1.200 55.184 54.000 -0.025 0.000 0.885 205 D CB 0.561 41.344 40.800 -0.028 0.000 0.996 205 D HN 0.218 nan 8.370 nan 0.000 0.505 206 V N 1.466 121.401 119.914 0.034 0.000 2.808 206 V HA 0.358 4.478 4.120 0.000 0.000 0.308 206 V C -0.517 175.642 176.094 0.108 0.000 1.099 206 V CA -0.727 61.604 62.300 0.051 0.000 0.920 206 V CB 2.944 34.787 31.823 0.032 0.000 1.014 206 V HN -0.117 nan 8.190 nan 0.000 0.425 207 I N 5.010 125.641 120.570 0.102 0.000 2.339 207 I HA 0.470 4.640 4.170 0.000 0.000 0.290 207 I C -0.553 175.638 176.117 0.123 0.000 0.994 207 I CA -0.296 61.098 61.300 0.157 0.000 1.191 207 I CB 1.475 39.553 38.000 0.129 0.000 1.343 207 I HN 0.432 nan 8.210 nan 0.000 0.458 208 I N 9.160 129.811 120.570 0.135 0.000 2.306 208 I HA 0.295 4.465 4.170 0.000 0.000 0.288 208 I C -2.119 174.052 176.117 0.090 0.000 1.036 208 I CA -1.841 59.510 61.300 0.086 0.000 1.221 208 I CB 1.097 39.134 38.000 0.060 0.000 1.385 208 I HN 0.256 nan 8.210 nan 0.000 0.472 209 P HA 0.286 nan 4.420 nan 0.000 0.277 209 P C -0.007 177.320 177.300 0.046 0.000 1.240 209 P CA -0.057 63.086 63.100 0.072 0.000 0.798 209 P CB 1.398 33.135 31.700 0.061 0.000 0.979 210 R N 0.162 120.687 120.500 0.042 0.000 3.075 210 R HA -0.263 4.077 4.340 0.000 0.000 0.235 210 R C 1.156 177.461 176.300 0.008 0.000 0.799 210 R CA 1.944 58.056 56.100 0.022 0.000 1.783 210 R CB -2.298 28.013 30.300 0.018 0.000 1.344 210 R HN 0.944 nan 8.270 nan 0.000 0.587 211 G N -2.228 106.577 108.800 0.008 0.000 2.341 211 G HA2 0.123 4.083 3.960 0.000 0.000 0.196 211 G HA3 0.123 4.083 3.960 0.000 0.000 0.196 211 G C 0.501 175.400 174.900 -0.002 0.000 1.231 211 G CA 0.495 45.592 45.100 -0.005 0.000 1.155 211 G HN 0.777 nan 8.290 nan 0.000 0.529 212 A N -0.644 122.171 122.820 -0.008 0.000 1.958 212 A HA -0.037 4.283 4.320 0.000 0.000 0.221 212 A C 1.713 179.297 177.584 0.001 0.000 1.178 212 A CA 2.816 54.850 52.037 -0.004 0.000 0.642 212 A CB -0.549 18.446 19.000 -0.008 0.000 0.816 212 A HN 0.631 nan 8.150 nan 0.000 0.453 213 D N -0.380 120.020 120.400 0.001 0.000 2.336 213 D HA -0.013 4.627 4.640 0.000 0.000 0.229 213 D C 0.285 176.589 176.300 0.007 0.000 1.061 213 D CA 0.178 54.180 54.000 0.003 0.000 0.875 213 D CB -0.293 40.508 40.800 0.002 0.000 0.904 213 D HN 0.339 nan 8.370 nan 0.000 0.525 214 N N 1.505 120.210 118.700 0.009 0.000 3.034 214 N HA 0.062 4.803 4.740 0.000 0.000 0.265 214 N C 1.258 176.776 175.510 0.014 0.000 1.166 214 N CA -0.105 52.952 53.050 0.013 0.000 1.081 214 N CB -0.036 38.462 38.487 0.017 0.000 1.378 214 N HN 0.100 nan 8.380 nan 0.000 0.520 215 L N 0.692 121.922 121.223 0.012 0.000 2.042 215 L HA -0.200 4.140 4.340 0.000 0.000 0.210 215 L C 1.997 178.876 176.870 0.016 0.000 1.076 215 L CA 0.993 55.841 54.840 0.013 0.000 0.749 215 L CB -0.511 41.555 42.059 0.011 0.000 0.893 215 L HN 0.227 nan 8.230 nan 0.000 0.432 216 V N 0.466 120.390 119.914 0.016 0.000 2.282 216 V HA -0.344 3.776 4.120 0.000 0.000 0.249 216 V C 2.848 178.953 176.094 0.020 0.000 1.057 216 V CA 2.042 64.352 62.300 0.017 0.000 1.032 216 V CB -1.107 30.725 31.823 0.015 0.000 0.645 216 V HN 0.512 nan 8.190 nan 0.000 0.447 217 A N -0.046 122.786 122.820 0.021 0.000 1.902 217 A HA -0.149 4.171 4.320 0.000 0.000 0.217 217 A C 2.177 179.777 177.584 0.027 0.000 1.181 217 A CA 1.755 53.806 52.037 0.024 0.000 0.623 217 A CB -0.482 18.534 19.000 0.027 0.000 0.818 217 A HN 0.405 nan 8.150 nan 0.000 0.443 218 I N 0.917 121.502 120.570 0.025 0.000 2.127 218 I HA -0.238 3.932 4.170 0.000 0.000 0.241 218 I C 1.882 178.018 176.117 0.031 0.000 1.075 218 I CA 1.539 62.855 61.300 0.027 0.000 1.334 218 I CB -1.712 36.300 38.000 0.020 0.000 1.040 218 I HN 0.339 nan 8.210 nan 0.000 0.405 219 N N 0.962 119.678 118.700 0.027 0.000 2.205 219 N HA -0.180 4.560 4.740 0.000 0.000 0.186 219 N C 1.850 177.382 175.510 0.037 0.000 1.015 219 N CA 0.848 53.916 53.050 0.029 0.000 0.862 219 N CB -0.534 37.967 38.487 0.023 0.000 0.986 219 N HN 0.254 nan 8.380 nan 0.000 0.429 220 L N 0.865 122.110 121.223 0.036 0.000 1.970 220 L HA -0.083 4.257 4.340 0.000 0.000 0.212 220 L C 1.841 178.748 176.870 0.062 0.000 1.071 220 L CA 1.454 56.318 54.840 0.039 0.000 0.751 220 L CB -0.722 41.352 42.059 0.024 0.000 0.889 220 L HN -0.059 nan 8.230 nan 0.000 0.432 221 I N -1.147 119.460 120.570 0.061 0.000 2.252 221 I HA -0.204 3.966 4.170 0.000 0.000 0.245 221 I C 2.441 178.625 176.117 0.112 0.000 1.102 221 I CA 1.047 62.404 61.300 0.094 0.000 1.385 221 I CB -0.713 37.334 38.000 0.079 0.000 1.064 221 I HN 0.063 nan 8.210 nan 0.000 0.414 222 V N -0.021 119.938 119.914 0.075 0.000 2.231 222 V HA -0.389 3.732 4.120 0.000 0.000 0.248 222 V C 2.524 178.652 176.094 0.058 0.000 1.054 222 V CA 2.324 64.659 62.300 0.060 0.000 1.015 222 V CB -0.779 31.068 31.823 0.041 0.000 0.638 222 V HN 0.493 nan 8.190 nan 0.000 0.444 223 Q N -0.826 119.009 119.800 0.059 0.000 2.061 223 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 223 Q C 2.270 178.301 176.000 0.052 0.000 0.984 223 Q CA 2.367 58.198 55.803 0.046 0.000 0.846 223 Q CB -0.258 28.508 28.738 0.046 0.000 0.902 223 Q HN 0.841 nan 8.270 nan 0.000 0.421 224 H N -0.022 119.043 119.070 -0.008 0.000 2.352 224 H HA -0.128 4.428 4.556 0.000 0.000 0.299 224 H C 1.724 177.020 175.328 -0.054 0.000 1.097 224 H CA 2.131 58.163 56.048 -0.028 0.000 1.311 224 H CB -0.127 29.633 29.762 -0.004 0.000 1.377 224 H HN 0.296 nan 8.280 nan 0.000 0.504 225 I N -0.215 120.359 120.570 0.007 0.000 2.202 225 I HA -0.260 3.910 4.170 0.000 0.000 0.242 225 I C 2.496 178.559 176.117 -0.090 0.000 1.091 225 I CA 1.064 62.336 61.300 -0.046 0.000 1.368 225 I CB -0.342 37.690 38.000 0.053 0.000 1.058 225 I HN 0.356 nan 8.210 nan 0.000 0.410 226 Q N 0.827 120.598 119.800 -0.048 0.000 2.077 226 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 226 Q C 1.793 177.740 176.000 -0.088 0.000 0.989 226 Q CA 1.894 57.668 55.803 -0.048 0.000 0.853 226 Q CB -0.425 28.300 28.738 -0.022 0.000 0.907 226 Q HN 0.489 nan 8.270 nan 0.000 0.418 227 D N 0.013 120.337 120.400 -0.127 0.000 2.123 227 D HA -0.143 4.497 4.640 0.000 0.000 0.196 227 D C 2.008 178.186 176.300 -0.203 0.000 0.992 227 D CA 0.882 54.788 54.000 -0.156 0.000 0.833 227 D CB -0.313 40.377 40.800 -0.184 0.000 0.954 227 D HN 0.308 nan 8.370 nan 0.000 0.455 228 I N 0.130 120.522 120.570 -0.297 0.000 2.286 228 I HA -0.224 3.946 4.170 0.000 0.000 0.248 228 I C 1.568 177.590 176.117 -0.158 0.000 1.115 228 I CA 0.437 61.556 61.300 -0.301 0.000 1.392 228 I CB -0.044 37.698 38.000 -0.429 0.000 1.065 228 I HN -0.015 nan 8.210 nan 0.000 0.418 229 L N 0.745 121.901 121.223 -0.112 0.000 2.711 229 L HA 0.033 4.373 4.340 0.000 0.000 0.242 229 L C 0.233 177.073 176.870 -0.050 0.000 1.153 229 L CA 1.022 55.827 54.840 -0.058 0.000 0.898 229 L CB -1.545 40.493 42.059 -0.035 0.000 1.044 229 L HN 0.300 nan 8.230 nan 0.000 0.437 230 N N 0.000 118.660 118.700 -0.066 0.000 1.763 230 N HA 0.000 4.740 4.740 0.000 0.000 0.220 230 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 230 N CB 0.000 38.460 38.487 -0.044 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667