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 1u1k_1_A DATA FIRST_RESID 8 DATA SEQUENCE KEPEQLRKLF IGGLSFETTD ESLRSHFEQW GTLTDCVVMR DPNTKRSRGF DATA SEQUENCE GFVTYATVEE VDAAMNARPH KVDGRVVEPK RAVSREDSQR PGAHLTVKKI DATA SEQUENCE FVGGIKEDTE EHHLRDYFEQ YGKIEVIEIM TDRGSGKKRG FAFVTFDDHD DATA SEQUENCE SVDKIVIQKY HTVNGHNCEV RKALSKQEMA SAS 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.619 176.600 0.032 0.000 0.988 8 K CA 0.000 56.304 56.287 0.029 0.000 0.838 8 K CB 0.000 32.518 32.500 0.030 0.000 1.064 9 E N 2.642 122.864 120.200 0.037 0.000 2.436 9 E HA 0.048 4.398 4.350 0.000 0.000 0.262 9 E C -2.358 174.266 176.600 0.039 0.000 1.063 9 E CA -1.263 55.161 56.400 0.040 0.000 0.944 9 E CB 0.223 29.951 29.700 0.047 0.000 0.950 9 E HN 0.233 nan 8.360 nan 0.000 0.444 10 P HA -0.104 nan 4.420 nan 0.000 0.267 10 P C 0.487 177.809 177.300 0.036 0.000 1.205 10 P CA 0.188 63.307 63.100 0.031 0.000 0.765 10 P CB 0.645 32.362 31.700 0.028 0.000 0.828 11 E N 3.114 123.330 120.200 0.027 0.000 2.108 11 E HA -0.364 3.986 4.350 0.000 0.000 0.203 11 E C 1.507 178.127 176.600 0.033 0.000 1.022 11 E CA 1.953 58.369 56.400 0.026 0.000 0.823 11 E CB -0.046 29.658 29.700 0.007 0.000 0.744 11 E HN 0.372 nan 8.360 nan 0.000 0.456 12 Q N 0.390 120.205 119.800 0.025 0.000 2.152 12 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 12 Q C 2.197 178.232 176.000 0.059 0.000 0.985 12 Q CA 1.535 57.358 55.803 0.034 0.000 0.863 12 Q CB -0.241 28.511 28.738 0.023 0.000 0.904 12 Q HN 0.416 nan 8.270 nan 0.000 0.422 13 L N -0.636 120.622 121.223 0.058 0.000 2.554 13 L HA 0.088 4.428 4.340 0.000 0.000 0.226 13 L C 1.598 178.520 176.870 0.086 0.000 1.137 13 L CA 0.363 55.245 54.840 0.070 0.000 0.863 13 L CB -0.030 42.067 42.059 0.062 0.000 0.985 13 L HN 0.079 nan 8.230 nan 0.000 0.451 14 R N -0.027 120.528 120.500 0.092 0.000 2.362 14 R HA 0.112 4.452 4.340 0.000 0.000 0.227 14 R C 0.399 176.793 176.300 0.156 0.000 0.905 14 R CA -0.038 56.137 56.100 0.125 0.000 1.067 14 R CB 0.399 30.767 30.300 0.113 0.000 1.078 14 R HN 0.088 nan 8.270 nan 0.000 0.516 15 K N 1.215 121.695 120.400 0.133 0.000 2.207 15 K HA 0.415 4.735 4.320 0.000 0.000 0.255 15 K C -1.090 175.621 176.600 0.184 0.000 0.941 15 K CA -0.455 55.922 56.287 0.151 0.000 0.825 15 K CB 1.118 33.696 32.500 0.129 0.000 1.119 15 K HN -0.085 nan 8.250 nan 0.000 0.430 16 L N 4.425 125.749 121.223 0.168 0.000 2.365 16 L HA 0.475 4.815 4.340 0.000 0.000 0.273 16 L C -0.649 176.286 176.870 0.109 0.000 1.000 16 L CA -1.126 53.785 54.840 0.119 0.000 0.819 16 L CB 1.474 43.520 42.059 -0.021 0.000 1.284 16 L HN 0.631 nan 8.230 nan 0.000 0.418 17 F N 4.578 124.481 119.950 -0.078 0.000 2.410 17 F HA 0.493 5.020 4.527 0.000 0.000 0.348 17 F C -0.350 175.258 175.800 -0.321 0.000 1.106 17 F CA -0.529 57.239 58.000 -0.386 0.000 1.163 17 F CB 0.714 39.542 39.000 -0.286 0.000 1.129 17 F HN 0.150 nan 8.300 nan 0.000 0.516 18 I N 6.484 126.523 120.570 -0.886 0.000 2.359 18 I HA 0.321 4.491 4.170 0.000 0.000 0.284 18 I C 0.520 176.229 176.117 -0.679 0.000 1.018 18 I CA -0.379 60.594 61.300 -0.545 0.000 1.173 18 I CB 0.443 38.210 38.000 -0.389 0.000 1.326 18 I HN 0.731 nan 8.210 nan 0.000 0.462 19 G N 2.941 111.548 108.800 -0.322 0.000 2.437 19 G HA2 0.517 4.477 3.960 0.000 0.000 0.319 19 G HA3 0.517 4.477 3.960 0.000 0.000 0.319 19 G C 0.675 175.560 174.900 -0.025 0.000 1.158 19 G CA -0.159 44.865 45.100 -0.126 0.000 0.899 19 G HN 0.994 nan 8.290 nan 0.000 0.502 20 G N -0.896 107.914 108.800 0.015 0.000 2.198 20 G HA2 -0.163 3.797 3.960 0.000 0.000 0.260 20 G HA3 -0.163 3.797 3.960 0.000 0.000 0.260 20 G C 0.300 175.200 174.900 -0.001 0.000 1.025 20 G CA 0.103 45.217 45.100 0.024 0.000 0.769 20 G HN 0.692 nan 8.290 nan 0.000 0.507 21 L N 1.006 122.214 121.223 -0.025 0.000 2.514 21 L HA 0.442 4.782 4.340 0.000 0.000 0.280 21 L C 1.452 178.294 176.870 -0.046 0.000 1.223 21 L CA 0.844 55.654 54.840 -0.050 0.000 0.864 21 L CB 1.003 43.015 42.059 -0.079 0.000 1.118 21 L HN 0.427 nan 8.230 nan 0.000 0.494 22 S N 2.553 118.194 115.700 -0.098 0.000 2.573 22 S HA -0.000 4.470 4.470 0.000 0.000 0.277 22 S C 1.442 175.942 174.600 -0.166 0.000 1.346 22 S CA -0.049 58.048 58.200 -0.172 0.000 1.034 22 S CB 0.176 63.186 63.200 -0.316 0.000 0.879 22 S HN 0.414 nan 8.310 nan 0.000 0.528 23 F N 2.213 122.155 119.950 -0.015 0.000 2.250 23 F HA 0.008 4.535 4.527 0.000 0.000 0.301 23 F C 1.660 177.447 175.800 -0.021 0.000 1.077 23 F CA 1.375 59.365 58.000 -0.017 0.000 1.348 23 F CB -0.888 38.106 39.000 -0.010 0.000 1.040 23 F HN 0.787 nan 8.300 nan 0.000 0.509 24 E N 0.128 120.006 120.200 -0.537 0.000 2.474 24 E HA 0.115 4.465 4.350 0.000 0.000 0.195 24 E C -0.022 176.478 176.600 -0.167 0.000 1.039 24 E CA -0.059 56.183 56.400 -0.262 0.000 0.881 24 E CB -0.453 28.988 29.700 -0.432 0.000 0.970 24 E HN 0.204 nan 8.360 nan 0.000 0.486 25 T N 2.293 116.751 114.554 -0.161 0.000 2.870 25 T HA 0.160 4.510 4.350 0.000 0.000 0.300 25 T C 0.119 174.781 174.700 -0.063 0.000 0.989 25 T CA 0.243 62.281 62.100 -0.105 0.000 1.139 25 T CB 1.152 69.961 68.868 -0.098 0.000 0.920 25 T HN 0.347 nan 8.240 nan 0.000 0.537 26 T N -0.073 114.455 114.554 -0.043 0.000 2.940 26 T HA 0.378 4.728 4.350 0.000 0.000 0.288 26 T C 0.736 175.426 174.700 -0.018 0.000 1.045 26 T CA -0.981 61.101 62.100 -0.029 0.000 1.018 26 T CB 1.315 70.172 68.868 -0.019 0.000 1.151 26 T HN 0.264 nan 8.240 nan 0.000 0.529 27 D N 0.479 120.868 120.400 -0.017 0.000 2.116 27 D HA -0.132 4.508 4.640 0.000 0.000 0.193 27 D C 1.962 178.267 176.300 0.009 0.000 0.998 27 D CA 1.354 55.350 54.000 -0.006 0.000 0.836 27 D CB -0.040 40.754 40.800 -0.010 0.000 0.951 27 D HN 0.609 nan 8.370 nan 0.000 0.449 28 E N 0.472 120.675 120.200 0.005 0.000 2.077 28 E HA -0.119 4.231 4.350 0.000 0.000 0.193 28 E C 2.264 178.876 176.600 0.020 0.000 0.989 28 E CA 1.163 57.570 56.400 0.010 0.000 0.800 28 E CB -0.363 29.338 29.700 0.003 0.000 0.746 28 E HN 0.379 nan 8.360 nan 0.000 0.452 29 S N 0.775 116.483 115.700 0.013 0.000 2.406 29 S HA -0.100 4.370 4.470 0.000 0.000 0.228 29 S C 2.091 176.724 174.600 0.054 0.000 1.020 29 S CA 0.634 58.844 58.200 0.017 0.000 0.965 29 S CB -0.344 62.848 63.200 -0.014 0.000 0.798 29 S HN 0.119 nan 8.310 nan 0.000 0.488 30 L N 2.262 123.526 121.223 0.069 0.000 2.027 30 L HA 0.125 4.465 4.340 0.000 0.000 0.206 30 L C 2.793 179.800 176.870 0.230 0.000 1.074 30 L CA 1.906 56.842 54.840 0.160 0.000 0.745 30 L CB -0.830 41.301 42.059 0.120 0.000 0.898 30 L HN 0.369 nan 8.230 nan 0.000 0.433 31 R N -1.117 119.462 120.500 0.132 0.000 2.083 31 R HA -0.207 4.133 4.340 0.000 0.000 0.237 31 R C 2.465 178.831 176.300 0.109 0.000 1.137 31 R CA 1.833 57.999 56.100 0.110 0.000 0.951 31 R CB -0.672 29.656 30.300 0.047 0.000 0.851 31 R HN 0.473 nan 8.270 nan 0.000 0.434 32 S N -0.472 115.274 115.700 0.076 0.000 2.374 32 S HA -0.268 4.202 4.470 0.000 0.000 0.227 32 S C 1.858 176.481 174.600 0.039 0.000 1.037 32 S CA 1.963 60.188 58.200 0.043 0.000 1.024 32 S CB -0.424 62.795 63.200 0.031 0.000 0.861 32 S HN 0.696 nan 8.310 nan 0.000 0.456 33 H N -0.572 118.490 119.070 -0.013 0.000 2.284 33 H HA 0.082 4.638 4.556 0.000 0.000 0.304 33 H C 1.577 176.910 175.328 0.008 0.000 1.069 33 H CA 2.170 58.171 56.048 -0.077 0.000 1.327 33 H CB -0.539 29.094 29.762 -0.214 0.000 1.387 33 H HN 0.478 nan 8.280 nan 0.000 0.498 34 F N 0.835 120.957 119.950 0.286 0.000 2.502 34 F HA 0.023 4.550 4.527 0.000 0.000 0.298 34 F C 2.333 178.336 175.800 0.339 0.000 1.111 34 F CA 0.902 59.148 58.000 0.409 0.000 1.445 34 F CB -0.165 38.982 39.000 0.244 0.000 1.081 34 F HN 0.332 nan 8.300 nan 0.000 0.558 35 E N 0.030 120.370 120.200 0.233 0.000 2.409 35 E HA -0.194 4.157 4.350 0.000 0.000 0.198 35 E C 1.783 178.402 176.600 0.033 0.000 1.024 35 E CA 0.410 56.892 56.400 0.136 0.000 0.861 35 E CB -0.064 29.662 29.700 0.044 0.000 0.788 35 E HN 0.523 nan 8.360 nan 0.000 0.521 36 Q N -1.029 118.649 119.800 -0.203 0.000 2.437 36 Q HA -0.128 4.212 4.340 0.000 0.000 0.210 36 Q C 0.704 176.269 176.000 -0.725 0.000 0.972 36 Q CA 0.658 56.065 55.803 -0.660 0.000 0.903 36 Q CB 0.185 28.108 28.738 -1.358 0.000 0.967 36 Q HN 0.471 nan 8.270 nan 0.000 0.486 37 W N -0.189 121.206 121.300 0.158 0.000 2.862 37 W HA 0.444 5.104 4.660 0.000 0.000 0.376 37 W C 0.374 176.975 176.519 0.138 0.000 1.028 37 W CA 0.347 57.762 57.345 0.116 0.000 1.757 37 W CB 1.204 30.711 29.460 0.078 0.000 1.128 37 W HN 0.033 nan 8.180 nan 0.000 0.566 38 G N 0.138 109.186 108.800 0.413 0.000 2.352 38 G HA2 0.069 4.029 3.960 0.000 0.000 0.302 38 G HA3 0.069 4.029 3.960 0.000 0.000 0.302 38 G C -1.024 174.097 174.900 0.367 0.000 1.370 38 G CA -0.983 44.355 45.100 0.396 0.000 0.918 38 G HN -0.278 nan 8.290 nan 0.000 0.610 39 T N 1.333 116.042 114.554 0.258 0.000 2.814 39 T HA 0.467 4.817 4.350 0.000 0.000 0.297 39 T C 0.575 175.332 174.700 0.095 0.000 0.956 39 T CA 0.148 62.332 62.100 0.140 0.000 1.123 39 T CB 0.417 69.345 68.868 0.100 0.000 0.902 39 T HN 0.454 nan 8.240 nan 0.000 0.528 40 L N 4.009 125.223 121.223 -0.016 0.000 2.264 40 L HA 0.301 4.641 4.340 0.000 0.000 0.289 40 L C 1.737 178.575 176.870 -0.053 0.000 1.044 40 L CA -0.651 54.111 54.840 -0.130 0.000 0.807 40 L CB 1.078 43.033 42.059 -0.173 0.000 1.192 40 L HN 0.812 nan 8.230 nan 0.000 0.425 41 T N -2.600 111.929 114.554 -0.040 0.000 3.081 41 T HA 0.102 4.452 4.350 0.000 0.000 0.250 41 T C 0.113 174.800 174.700 -0.022 0.000 1.100 41 T CA -0.037 62.055 62.100 -0.013 0.000 1.038 41 T CB 0.006 68.879 68.868 0.009 0.000 0.962 41 T HN 0.542 nan 8.240 nan 0.000 0.516 42 D N -0.805 119.569 120.400 -0.043 0.000 2.787 42 D HA 0.393 5.033 4.640 0.000 0.000 0.215 42 D C -1.998 174.275 176.300 -0.045 0.000 1.246 42 D CA -0.609 53.371 54.000 -0.033 0.000 0.798 42 D CB 1.597 42.382 40.800 -0.024 0.000 1.649 42 D HN 0.174 nan 8.370 nan 0.000 0.507 43 C N 4.259 123.545 119.300 -0.024 0.000 2.716 43 C HA 0.845 5.305 4.460 0.000 0.000 0.366 43 C C -1.770 173.220 174.990 -0.000 0.000 1.073 43 C CA -0.280 58.727 59.018 -0.018 0.000 1.260 43 C CB 0.160 27.889 27.740 -0.019 0.000 1.755 43 C HN 0.552 nan 8.230 nan 0.000 0.475 44 V N 6.629 126.552 119.914 0.014 0.000 3.077 44 V HA 0.727 4.847 4.120 0.000 0.000 0.299 44 V C -1.421 174.655 176.094 -0.030 0.000 1.276 44 V CA -0.312 61.989 62.300 0.002 0.000 0.993 44 V CB 2.553 34.385 31.823 0.016 0.000 1.076 44 V HN 0.760 nan 8.190 nan 0.000 0.434 45 V N 6.885 126.753 119.914 -0.078 0.000 2.370 45 V HA 0.474 4.594 4.120 0.000 0.000 0.283 45 V C 0.227 176.195 176.094 -0.210 0.000 1.023 45 V CA -0.523 61.678 62.300 -0.163 0.000 0.857 45 V CB 1.443 33.189 31.823 -0.129 0.000 0.985 45 V HN 0.895 nan 8.190 nan 0.000 0.443 46 M N 6.298 125.656 119.600 -0.404 0.000 2.219 46 M HA 0.392 4.872 4.480 0.000 0.000 0.353 46 M C 0.287 176.386 176.300 -0.336 0.000 1.304 46 M CA 0.641 55.684 55.300 -0.428 0.000 1.115 46 M CB 0.118 32.187 32.600 -0.886 0.000 1.664 46 M HN 0.568 nan 8.290 nan 0.000 0.459 47 R N 0.920 121.317 120.500 -0.172 0.000 2.912 47 R HA 0.497 4.837 4.340 0.000 0.000 0.262 47 R C -1.094 175.176 176.300 -0.050 0.000 1.057 47 R CA -1.177 54.862 56.100 -0.102 0.000 0.981 47 R CB 0.752 31.013 30.300 -0.066 0.000 1.201 47 R HN 0.529 nan 8.270 nan 0.000 0.484 48 D N 1.133 121.520 120.400 -0.022 0.000 2.371 48 D HA 0.093 4.733 4.640 0.000 0.000 0.256 48 D C -1.595 174.706 176.300 0.002 0.000 1.193 48 D CA -1.683 52.319 54.000 0.003 0.000 0.881 48 D CB 1.141 41.948 40.800 0.011 0.000 1.143 48 D HN 0.130 nan 8.370 nan 0.000 0.473 49 P HA -0.140 nan 4.420 nan 0.000 0.219 49 P C 0.234 177.538 177.300 0.007 0.000 1.144 49 P CA 0.980 64.085 63.100 0.009 0.000 0.806 49 P CB 0.251 31.961 31.700 0.017 0.000 0.771 50 N N -2.010 116.695 118.700 0.008 0.000 2.652 50 N HA -0.068 4.672 4.740 0.000 0.000 0.226 50 N C 1.486 176.999 175.510 0.004 0.000 1.023 50 N CA 1.506 54.559 53.050 0.006 0.000 1.126 50 N CB -0.817 37.675 38.487 0.009 0.000 1.476 50 N HN -0.080 nan 8.380 nan 0.000 0.537 51 T N -1.085 113.472 114.554 0.004 0.000 3.051 51 T HA 0.018 4.369 4.350 0.000 0.000 0.269 51 T C 0.399 175.099 174.700 0.000 0.000 1.127 51 T CA 0.630 62.731 62.100 0.002 0.000 1.107 51 T CB -0.247 68.623 68.868 0.003 0.000 0.898 51 T HN 0.210 nan 8.240 nan 0.000 0.517 52 K N -0.350 120.049 120.400 -0.002 0.000 3.193 52 K HA -0.143 4.177 4.320 0.000 0.000 0.294 52 K C 0.321 176.917 176.600 -0.007 0.000 1.185 52 K CA 0.609 56.892 56.287 -0.007 0.000 0.866 52 K CB -1.484 31.014 32.500 -0.005 0.000 1.227 52 K HN 0.474 nan 8.250 nan 0.000 0.467 53 R N 1.593 122.090 120.500 -0.003 0.000 2.490 53 R HA 0.188 4.528 4.340 0.000 0.000 0.278 53 R C -0.006 176.288 176.300 -0.010 0.000 1.069 53 R CA 0.061 56.163 56.100 0.002 0.000 1.080 53 R CB 1.134 31.439 30.300 0.008 0.000 1.030 53 R HN 0.150 nan 8.270 nan 0.000 0.491 54 S N 2.174 117.872 115.700 -0.005 0.000 2.533 54 S HA 0.058 4.528 4.470 0.000 0.000 0.282 54 S C 0.967 175.547 174.600 -0.033 0.000 1.304 54 S CA -0.016 58.160 58.200 -0.040 0.000 1.063 54 S CB 0.394 63.582 63.200 -0.020 0.000 0.881 54 S HN 0.571 nan 8.310 nan 0.000 0.493 55 R N 3.316 123.756 120.500 -0.101 0.000 2.313 55 R HA 0.158 4.498 4.340 0.000 0.000 0.199 55 R C 1.549 177.896 176.300 0.079 0.000 0.958 55 R CA 0.523 56.617 56.100 -0.011 0.000 1.047 55 R CB -0.241 30.043 30.300 -0.026 0.000 0.955 55 R HN 0.989 nan 8.270 nan 0.000 0.481 56 G N 1.456 110.252 108.800 -0.008 0.000 2.137 56 G HA2 -0.280 3.680 3.960 0.000 0.000 0.237 56 G HA3 -0.280 3.680 3.960 0.000 0.000 0.237 56 G C -0.145 174.806 174.900 0.085 0.000 1.002 56 G CA 0.365 45.498 45.100 0.054 0.000 0.702 56 G HN 0.424 nan 8.290 nan 0.000 0.515 57 F N -2.425 117.415 119.950 -0.183 0.000 2.719 57 F HA 0.790 5.317 4.527 0.000 0.000 0.309 57 F C 0.115 175.664 175.800 -0.418 0.000 1.138 57 F CA -0.537 57.216 58.000 -0.412 0.000 0.943 57 F CB 0.755 39.430 39.000 -0.542 0.000 1.304 57 F HN 0.778 nan 8.300 nan 0.000 0.445 58 G N 0.416 108.909 108.800 -0.511 0.000 2.782 58 G HA2 0.725 4.686 3.960 0.000 0.000 0.304 58 G HA3 0.725 4.686 3.960 0.000 0.000 0.304 58 G C -2.499 172.015 174.900 -0.644 0.000 1.315 58 G CA -1.014 43.829 45.100 -0.428 0.000 0.791 58 G HN 0.637 nan 8.290 nan 0.000 0.519 59 F N -0.411 119.454 119.950 -0.142 0.000 2.591 59 F HA 0.603 5.130 4.527 0.000 0.000 0.309 59 F C 0.006 175.710 175.800 -0.160 0.000 1.098 59 F CA -0.855 57.075 58.000 -0.118 0.000 0.937 59 F CB 2.652 41.641 39.000 -0.020 0.000 1.250 59 F HN 0.437 nan 8.300 nan 0.000 0.447 60 V N -0.789 119.098 119.914 -0.046 0.000 2.656 60 V HA 0.888 5.008 4.120 0.000 0.000 0.307 60 V C -0.830 175.179 176.094 -0.141 0.000 1.051 60 V CA -0.426 61.763 62.300 -0.185 0.000 0.893 60 V CB 1.537 33.102 31.823 -0.430 0.000 0.999 60 V HN 0.745 nan 8.190 nan 0.000 0.426 61 T N 4.833 119.285 114.554 -0.170 0.000 2.840 61 T HA 0.648 4.998 4.350 0.000 0.000 0.287 61 T C -0.952 173.666 174.700 -0.137 0.000 0.991 61 T CA -0.115 61.942 62.100 -0.072 0.000 0.964 61 T CB 0.916 69.779 68.868 -0.007 0.000 0.954 61 T HN 0.647 nan 8.240 nan 0.000 0.438 62 Y N 0.674 121.003 120.300 0.049 0.000 2.392 62 Y HA 0.522 5.072 4.550 0.000 0.000 0.323 62 Y C 1.625 177.556 175.900 0.051 0.000 1.291 62 Y CA -0.913 57.224 58.100 0.062 0.000 1.345 62 Y CB 0.669 39.175 38.460 0.077 0.000 1.320 62 Y HN 0.731 nan 8.280 nan 0.000 0.518 63 A N 0.153 123.115 122.820 0.236 0.000 2.014 63 A HA 0.051 4.371 4.320 0.000 0.000 0.218 63 A C 0.713 178.370 177.584 0.122 0.000 1.163 63 A CA 1.618 53.738 52.037 0.138 0.000 0.652 63 A CB -0.736 18.332 19.000 0.114 0.000 0.808 63 A HN 0.695 nan 8.150 nan 0.000 0.449 64 T N -4.705 109.935 114.554 0.143 0.000 2.916 64 T HA 0.409 4.759 4.350 0.000 0.000 0.305 64 T C 0.691 175.438 174.700 0.078 0.000 1.119 64 T CA -0.022 62.132 62.100 0.091 0.000 1.008 64 T CB 1.388 70.293 68.868 0.062 0.000 1.129 64 T HN 0.758 nan 8.240 nan 0.000 0.480 65 V N -0.281 119.668 119.914 0.058 0.000 2.720 65 V HA -0.037 4.083 4.120 0.000 0.000 0.256 65 V C 2.148 178.240 176.094 -0.003 0.000 1.082 65 V CA 1.983 64.307 62.300 0.040 0.000 1.101 65 V CB -1.095 30.755 31.823 0.044 0.000 0.693 65 V HN 1.039 nan 8.190 nan 0.000 0.479 66 E N 0.861 121.060 120.200 -0.003 0.000 2.077 66 E HA -0.264 4.086 4.350 0.000 0.000 0.193 66 E C 2.224 178.783 176.600 -0.067 0.000 0.989 66 E CA 1.877 58.264 56.400 -0.020 0.000 0.800 66 E CB -0.189 29.510 29.700 -0.002 0.000 0.746 66 E HN 0.818 nan 8.360 nan 0.000 0.452 67 E N -0.150 119.992 120.200 -0.097 0.000 2.153 67 E HA -0.157 4.193 4.350 0.000 0.000 0.194 67 E C 2.190 178.454 176.600 -0.559 0.000 0.988 67 E CA 1.091 57.338 56.400 -0.255 0.000 0.811 67 E CB 0.128 29.709 29.700 -0.197 0.000 0.746 67 E HN 0.163 nan 8.360 nan 0.000 0.466 68 V N 2.049 121.725 119.914 -0.397 0.000 2.295 68 V HA -0.259 3.861 4.120 0.000 0.000 0.246 68 V C 1.703 177.681 176.094 -0.193 0.000 1.049 68 V CA 2.021 64.144 62.300 -0.295 0.000 1.024 68 V CB -0.443 31.370 31.823 -0.017 0.000 0.648 68 V HN 0.192 nan 8.190 nan 0.000 0.447 69 D N 0.428 120.756 120.400 -0.120 0.000 2.123 69 D HA -0.145 4.495 4.640 0.000 0.000 0.196 69 D C 2.231 178.473 176.300 -0.097 0.000 0.992 69 D CA 1.674 55.627 54.000 -0.078 0.000 0.833 69 D CB -0.425 40.348 40.800 -0.046 0.000 0.954 69 D HN 0.440 nan 8.370 nan 0.000 0.455 70 A N 1.123 123.879 122.820 -0.106 0.000 1.883 70 A HA -0.111 4.209 4.320 0.000 0.000 0.217 70 A C 2.342 179.800 177.584 -0.209 0.000 1.186 70 A CA 2.552 54.555 52.037 -0.057 0.000 0.624 70 A CB -0.880 18.158 19.000 0.063 0.000 0.822 70 A HN 0.248 nan 8.150 nan 0.000 0.444 71 A N -0.909 121.725 122.820 -0.310 0.000 1.865 71 A HA -0.166 4.154 4.320 0.000 0.000 0.217 71 A C 2.163 179.629 177.584 -0.196 0.000 1.191 71 A CA 2.190 53.958 52.037 -0.448 0.000 0.623 71 A CB -0.524 18.372 19.000 -0.174 0.000 0.826 71 A HN 0.424 nan 8.150 nan 0.000 0.444 72 M N 0.345 119.885 119.600 -0.099 0.000 2.213 72 M HA -0.090 4.390 4.480 0.000 0.000 0.263 72 M C 1.229 177.494 176.300 -0.059 0.000 1.062 72 M CA 1.050 56.333 55.300 -0.028 0.000 1.105 72 M CB -1.591 30.990 32.600 -0.031 0.000 1.385 72 M HN 0.387 nan 8.290 nan 0.000 0.417 73 N N 0.439 119.084 118.700 -0.092 0.000 2.550 73 N HA 0.025 4.765 4.740 0.000 0.000 0.186 73 N C 1.174 176.621 175.510 -0.106 0.000 1.110 73 N CA 0.842 53.846 53.050 -0.076 0.000 0.912 73 N CB -0.032 38.427 38.487 -0.047 0.000 0.968 73 N HN 0.317 nan 8.380 nan 0.000 0.448 74 A N 0.374 123.071 122.820 -0.206 0.000 2.345 74 A HA 0.154 4.474 4.320 0.000 0.000 0.225 74 A C 0.848 178.131 177.584 -0.501 0.000 1.243 74 A CA -0.278 51.570 52.037 -0.316 0.000 0.875 74 A CB 0.058 18.686 19.000 -0.620 0.000 0.929 74 A HN 0.075 nan 8.150 nan 0.000 0.502 75 R N 0.875 121.192 120.500 -0.305 0.000 2.734 75 R HA 0.314 4.654 4.340 0.000 0.000 0.266 75 R C -2.346 173.844 176.300 -0.183 0.000 1.044 75 R CA -1.076 54.875 56.100 -0.248 0.000 1.128 75 R CB -0.165 30.123 30.300 -0.020 0.000 1.010 75 R HN 0.173 nan 8.270 nan 0.000 0.461 76 P HA 0.131 nan 4.420 nan 0.000 0.277 76 P C -1.015 176.167 177.300 -0.197 0.000 1.240 76 P CA -0.061 62.985 63.100 -0.090 0.000 0.798 76 P CB 0.720 32.407 31.700 -0.022 0.000 0.979 77 H N 1.236 120.325 119.070 0.032 0.000 2.469 77 H HA 0.390 4.946 4.556 0.000 0.000 0.342 77 H C -0.362 174.928 175.328 -0.063 0.000 1.115 77 H CA -0.443 55.615 56.048 0.017 0.000 1.204 77 H CB 2.045 31.837 29.762 0.050 0.000 1.492 77 H HN 0.320 nan 8.280 nan 0.000 0.499 78 K N 2.856 123.240 120.400 -0.026 0.000 2.535 78 K HA 0.391 4.711 4.320 0.000 0.000 0.253 78 K C -1.595 174.827 176.600 -0.296 0.000 0.953 78 K CA -0.540 55.686 56.287 -0.101 0.000 0.863 78 K CB 1.008 33.487 32.500 -0.035 0.000 1.111 78 K HN 0.241 nan 8.250 nan 0.000 0.431 79 V N 4.401 124.139 119.914 -0.293 0.000 2.409 79 V HA 0.223 4.343 4.120 0.000 0.000 0.291 79 V C -0.433 175.551 176.094 -0.183 0.000 1.020 79 V CA -0.625 61.474 62.300 -0.336 0.000 0.848 79 V CB 1.530 33.163 31.823 -0.316 0.000 0.990 79 V HN 1.000 nan 8.190 nan 0.000 0.430 80 D N 4.104 124.416 120.400 -0.145 0.000 2.723 80 D HA -0.181 4.459 4.640 0.000 0.000 0.236 80 D C 1.210 177.436 176.300 -0.123 0.000 1.138 80 D CA 1.488 55.412 54.000 -0.126 0.000 0.676 80 D CB -1.006 39.698 40.800 -0.160 0.000 1.069 80 D HN 1.468 nan 8.370 nan 0.000 0.430 81 G N 0.046 108.791 108.800 -0.091 0.000 2.221 81 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 81 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 81 G C 0.202 175.063 174.900 -0.066 0.000 1.041 81 G CA 0.788 45.848 45.100 -0.067 0.000 0.807 81 G HN 0.698 nan 8.290 nan 0.000 0.502 82 R N -0.912 119.541 120.500 -0.078 0.000 2.604 82 R HA 0.577 4.917 4.340 0.000 0.000 0.281 82 R C -0.321 175.951 176.300 -0.047 0.000 1.020 82 R CA -0.656 55.409 56.100 -0.058 0.000 0.899 82 R CB 1.662 31.917 30.300 -0.075 0.000 1.205 82 R HN 0.264 nan 8.270 nan 0.000 0.450 83 V N 5.641 125.545 119.914 -0.016 0.000 2.470 83 V HA 0.242 4.362 4.120 0.000 0.000 0.276 83 V C 0.440 176.544 176.094 0.018 0.000 1.040 83 V CA -0.219 62.084 62.300 0.005 0.000 1.008 83 V CB 0.755 32.589 31.823 0.018 0.000 0.990 83 V HN 0.601 nan 8.190 nan 0.000 0.477 84 V N 2.243 122.180 119.914 0.039 0.000 3.093 84 V HA 0.679 4.799 4.120 0.000 0.000 0.320 84 V C -0.213 175.939 176.094 0.097 0.000 1.093 84 V CA -0.865 61.468 62.300 0.054 0.000 1.016 84 V CB 1.934 33.793 31.823 0.059 0.000 1.096 84 V HN 0.847 nan 8.190 nan 0.000 0.452 85 E N 2.098 122.348 120.200 0.084 0.000 2.207 85 E HA 0.512 4.862 4.350 0.000 0.000 0.250 85 E C -2.842 173.830 176.600 0.120 0.000 0.890 85 E CA -2.147 54.319 56.400 0.110 0.000 0.749 85 E CB 1.914 31.663 29.700 0.082 0.000 1.193 85 E HN 0.646 nan 8.360 nan 0.000 0.423 86 P HA 0.280 nan 4.420 nan 0.000 0.286 86 P C -1.379 176.020 177.300 0.166 0.000 1.269 86 P CA -0.512 62.645 63.100 0.094 0.000 0.787 86 P CB 1.040 32.787 31.700 0.079 0.000 0.920 87 K N 1.728 122.230 120.400 0.171 0.000 2.512 87 K HA 0.453 4.773 4.320 0.000 0.000 0.263 87 K C -0.538 176.159 176.600 0.161 0.000 0.966 87 K CA -0.916 55.485 56.287 0.190 0.000 0.851 87 K CB 1.519 34.104 32.500 0.141 0.000 1.395 87 K HN 0.160 nan 8.250 nan 0.000 0.440 88 R N 1.043 121.625 120.500 0.137 0.000 2.522 88 R HA 0.155 4.495 4.340 0.000 0.000 0.284 88 R C -0.251 176.134 176.300 0.141 0.000 1.032 88 R CA -0.193 55.981 56.100 0.123 0.000 1.049 88 R CB 0.082 30.439 30.300 0.095 0.000 0.956 88 R HN 0.754 nan 8.270 nan 0.000 0.422 89 A N 3.633 126.566 122.820 0.189 0.000 2.491 89 A HA 0.179 4.499 4.320 0.000 0.000 0.261 89 A C 0.256 177.933 177.584 0.154 0.000 1.101 89 A CA -0.390 51.796 52.037 0.248 0.000 0.772 89 A CB 0.332 19.533 19.000 0.335 0.000 1.043 89 A HN 0.459 nan 8.150 nan 0.000 0.501 90 V N 4.540 124.536 119.914 0.137 0.000 2.385 90 V HA 0.236 4.356 4.120 0.000 0.000 0.269 90 V C 1.088 177.248 176.094 0.110 0.000 1.043 90 V CA 0.146 62.511 62.300 0.109 0.000 0.906 90 V CB 0.665 32.569 31.823 0.136 0.000 0.995 90 V HN 1.135 nan 8.190 nan 0.000 0.467 91 S N 5.729 121.468 115.700 0.064 0.000 2.560 91 S HA 0.047 4.517 4.470 0.000 0.000 0.276 91 S C 1.253 175.881 174.600 0.046 0.000 1.350 91 S CA 0.045 58.269 58.200 0.040 0.000 1.024 91 S CB 0.414 63.624 63.200 0.016 0.000 0.864 91 S HN 0.684 nan 8.310 nan 0.000 0.536 92 R N 1.003 121.520 120.500 0.029 0.000 2.103 92 R HA -0.154 4.186 4.340 0.000 0.000 0.242 92 R C 2.489 178.801 176.300 0.020 0.000 1.142 92 R CA 1.890 58.010 56.100 0.033 0.000 0.960 92 R CB -0.478 29.831 30.300 0.015 0.000 0.858 92 R HN 0.925 nan 8.270 nan 0.000 0.439 93 E N 0.738 120.942 120.200 0.006 0.000 2.051 93 E HA -0.210 4.140 4.350 0.000 0.000 0.192 93 E C 0.963 177.553 176.600 -0.017 0.000 0.991 93 E CA 1.557 57.954 56.400 -0.006 0.000 0.799 93 E CB 0.072 29.766 29.700 -0.009 0.000 0.748 93 E HN 0.245 nan 8.360 nan 0.000 0.449 94 D N -0.223 120.167 120.400 -0.017 0.000 2.347 94 D HA -0.012 4.628 4.640 0.000 0.000 0.215 94 D C 1.653 177.904 176.300 -0.082 0.000 0.976 94 D CA 0.349 54.325 54.000 -0.040 0.000 0.884 94 D CB 0.083 40.866 40.800 -0.029 0.000 0.915 94 D HN 0.019 nan 8.370 nan 0.000 0.526 95 S N 0.476 116.147 115.700 -0.049 0.000 2.515 95 S HA -0.101 4.370 4.470 0.000 0.000 0.231 95 S C 1.743 176.265 174.600 -0.129 0.000 0.987 95 S CA 0.442 58.580 58.200 -0.103 0.000 0.936 95 S CB 0.145 63.433 63.200 0.146 0.000 0.766 95 S HN 0.123 nan 8.310 nan 0.000 0.528 96 Q N 1.289 121.044 119.800 -0.075 0.000 2.297 96 Q HA 0.151 4.491 4.340 0.000 0.000 0.204 96 Q C 0.546 176.492 176.000 -0.089 0.000 0.962 96 Q CA 0.715 56.480 55.803 -0.062 0.000 0.879 96 Q CB 0.025 28.740 28.738 -0.037 0.000 0.947 96 Q HN 0.406 nan 8.270 nan 0.000 0.462 97 R N 0.972 121.403 120.500 -0.115 0.000 2.590 97 R HA 0.154 4.494 4.340 0.000 0.000 0.274 97 R C -2.253 173.961 176.300 -0.142 0.000 1.061 97 R CA -1.539 54.492 56.100 -0.115 0.000 1.081 97 R CB -0.033 30.202 30.300 -0.108 0.000 0.984 97 R HN 0.003 nan 8.270 nan 0.000 0.448 98 P HA 0.029 nan 4.420 nan 0.000 0.271 98 P C 0.415 177.642 177.300 -0.121 0.000 1.220 98 P CA 0.585 63.621 63.100 -0.107 0.000 0.768 98 P CB 0.898 32.549 31.700 -0.083 0.000 0.848 99 G N 2.928 111.652 108.800 -0.128 0.000 2.184 99 G HA2 -0.365 3.596 3.960 0.000 0.000 0.264 99 G HA3 -0.365 3.596 3.960 0.000 0.000 0.264 99 G C 1.249 176.049 174.900 -0.167 0.000 0.975 99 G CA 0.518 45.546 45.100 -0.120 0.000 0.642 99 G HN 0.658 nan 8.290 nan 0.000 0.536 100 A N -0.170 122.491 122.820 -0.265 0.000 1.958 100 A HA -0.107 4.213 4.320 0.000 0.000 0.221 100 A C 1.679 179.045 177.584 -0.362 0.000 1.178 100 A CA 2.299 54.120 52.037 -0.360 0.000 0.642 100 A CB -0.559 18.119 19.000 -0.537 0.000 0.816 100 A HN 0.895 nan 8.150 nan 0.000 0.453 101 H N -1.714 117.269 119.070 -0.146 0.000 2.549 101 H HA 0.441 4.997 4.556 0.000 0.000 0.279 101 H C -0.050 175.168 175.328 -0.184 0.000 1.018 101 H CA -0.674 55.248 56.048 -0.211 0.000 1.175 101 H CB 0.118 29.701 29.762 -0.298 0.000 1.485 101 H HN 0.313 nan 8.280 nan 0.000 0.543 102 L N 1.211 122.399 121.223 -0.059 0.000 2.452 102 L HA 0.109 4.449 4.340 0.000 0.000 0.267 102 L C 0.348 177.168 176.870 -0.083 0.000 1.188 102 L CA -0.135 54.665 54.840 -0.066 0.000 0.821 102 L CB 0.857 42.880 42.059 -0.060 0.000 1.102 102 L HN 0.128 nan 8.230 nan 0.000 0.470 103 T N 2.781 117.272 114.554 -0.104 0.000 2.863 103 T HA 0.351 4.701 4.350 0.000 0.000 0.299 103 T C -0.046 174.623 174.700 -0.051 0.000 0.973 103 T CA -0.401 61.611 62.100 -0.147 0.000 0.994 103 T CB 0.129 68.869 68.868 -0.213 0.000 0.961 103 T HN 0.404 nan 8.240 nan 0.000 0.552 104 V N 1.356 121.268 119.914 -0.004 0.000 2.919 104 V HA 0.648 4.768 4.120 0.000 0.000 0.316 104 V C 0.292 176.436 176.094 0.082 0.000 1.077 104 V CA -0.991 61.327 62.300 0.030 0.000 0.977 104 V CB 2.406 34.239 31.823 0.016 0.000 1.039 104 V HN 0.594 nan 8.190 nan 0.000 0.441 105 K N 0.679 121.131 120.400 0.087 0.000 2.373 105 K HA 0.322 4.642 4.320 0.000 0.000 0.200 105 K C 0.339 177.043 176.600 0.173 0.000 1.054 105 K CA -0.110 56.258 56.287 0.135 0.000 1.065 105 K CB 0.693 33.266 32.500 0.122 0.000 0.886 105 K HN 0.719 nan 8.250 nan 0.000 0.546 106 K N 2.280 122.747 120.400 0.112 0.000 2.221 106 K HA 0.355 4.675 4.320 0.000 0.000 0.258 106 K C -0.847 175.844 176.600 0.151 0.000 0.944 106 K CA -0.600 55.757 56.287 0.117 0.000 0.823 106 K CB 1.077 33.590 32.500 0.022 0.000 1.113 106 K HN 0.018 nan 8.250 nan 0.000 0.431 107 I N 0.554 121.240 120.570 0.193 0.000 2.603 107 I HA 0.499 4.670 4.170 0.000 0.000 0.300 107 I C -0.900 175.419 176.117 0.338 0.000 1.017 107 I CA -1.162 60.253 61.300 0.191 0.000 1.098 107 I CB 1.413 39.437 38.000 0.040 0.000 1.279 107 I HN 0.519 nan 8.210 nan 0.000 0.437 108 F N 5.628 125.689 119.950 0.186 0.000 2.410 108 F HA 0.641 5.168 4.527 0.000 0.000 0.349 108 F C -0.862 174.941 175.800 0.004 0.000 1.117 108 F CA -0.546 57.519 58.000 0.109 0.000 1.104 108 F CB 1.373 40.440 39.000 0.112 0.000 1.122 108 F HN 0.237 nan 8.300 nan 0.000 0.483 109 V N 6.430 125.940 119.914 -0.674 0.000 2.326 109 V HA 0.580 4.700 4.120 0.000 0.000 0.281 109 V C 0.344 176.010 176.094 -0.714 0.000 1.015 109 V CA -0.549 61.489 62.300 -0.436 0.000 0.823 109 V CB 0.841 32.571 31.823 -0.155 0.000 1.009 109 V HN 0.999 nan 8.190 nan 0.000 0.436 110 G N 2.197 110.678 108.800 -0.531 0.000 2.379 110 G HA2 0.586 4.546 3.960 0.000 0.000 0.327 110 G HA3 0.586 4.546 3.960 0.000 0.000 0.327 110 G C 0.550 175.414 174.900 -0.060 0.000 1.145 110 G CA -0.181 44.727 45.100 -0.320 0.000 0.905 110 G HN 1.546 nan 8.290 nan 0.000 0.466 111 G N 0.575 109.363 108.800 -0.020 0.000 2.270 111 G HA2 -0.123 3.837 3.960 0.000 0.000 0.224 111 G HA3 -0.123 3.837 3.960 0.000 0.000 0.224 111 G C 0.158 175.046 174.900 -0.021 0.000 1.079 111 G CA 0.107 45.208 45.100 0.001 0.000 0.807 111 G HN 1.549 nan 8.290 nan 0.000 0.492 112 I N -2.523 118.026 120.570 -0.036 0.000 2.437 112 I HA 0.674 4.844 4.170 0.000 0.000 0.298 112 I C 0.640 176.724 176.117 -0.054 0.000 0.984 112 I CA -1.339 59.932 61.300 -0.050 0.000 1.214 112 I CB 1.135 39.098 38.000 -0.063 0.000 1.365 112 I HN -0.075 nan 8.210 nan 0.000 0.469 113 K N 3.271 123.633 120.400 -0.064 0.000 2.344 113 K HA 0.029 4.349 4.320 0.000 0.000 0.260 113 K C 0.889 177.455 176.600 -0.057 0.000 0.988 113 K CA -0.355 55.893 56.287 -0.064 0.000 0.909 113 K CB 0.598 33.059 32.500 -0.066 0.000 0.968 113 K HN 0.609 nan 8.250 nan 0.000 0.505 114 E N 1.491 121.665 120.200 -0.043 0.000 2.110 114 E HA -0.183 4.167 4.350 0.000 0.000 0.193 114 E C 1.044 177.630 176.600 -0.024 0.000 0.988 114 E CA 1.379 57.759 56.400 -0.033 0.000 0.804 114 E CB -0.171 29.515 29.700 -0.022 0.000 0.745 114 E HN 0.632 nan 8.360 nan 0.000 0.458 115 D N 0.470 120.858 120.400 -0.019 0.000 2.325 115 D HA -0.034 4.606 4.640 0.000 0.000 0.234 115 D C -0.156 176.155 176.300 0.019 0.000 1.122 115 D CA -0.002 54.004 54.000 0.011 0.000 0.850 115 D CB -0.528 40.287 40.800 0.026 0.000 0.921 115 D HN -0.240 nan 8.370 nan 0.000 0.513 116 T N 1.041 115.578 114.554 -0.030 0.000 2.901 116 T HA 0.217 4.567 4.350 0.000 0.000 0.301 116 T C 0.160 174.919 174.700 0.098 0.000 1.012 116 T CA 0.034 62.122 62.100 -0.020 0.000 1.135 116 T CB 1.233 70.061 68.868 -0.068 0.000 0.936 116 T HN 0.170 nan 8.240 nan 0.000 0.539 117 E N 1.476 121.827 120.200 0.252 0.000 2.378 117 E HA 0.258 4.608 4.350 0.000 0.000 0.265 117 E C 0.745 177.290 176.600 -0.091 0.000 0.932 117 E CA -0.847 55.567 56.400 0.022 0.000 0.795 117 E CB 1.625 31.320 29.700 -0.009 0.000 1.296 117 E HN 0.582 nan 8.360 nan 0.000 0.438 118 E N 0.563 120.740 120.200 -0.037 0.000 2.130 118 E HA -0.260 4.090 4.350 0.000 0.000 0.196 118 E C 1.845 178.436 176.600 -0.016 0.000 0.998 118 E CA 1.442 57.837 56.400 -0.008 0.000 0.806 118 E CB -0.182 29.531 29.700 0.022 0.000 0.738 118 E HN 0.546 nan 8.360 nan 0.000 0.459 119 H N -0.336 118.699 119.070 -0.059 0.000 2.421 119 H HA -0.116 4.440 4.556 0.000 0.000 0.298 119 H C 1.611 176.913 175.328 -0.044 0.000 1.087 119 H CA 1.269 57.268 56.048 -0.083 0.000 1.330 119 H CB -0.421 29.245 29.762 -0.161 0.000 1.388 119 H HN 0.307 nan 8.280 nan 0.000 0.526 120 H N 1.084 119.890 119.070 -0.439 0.000 2.353 120 H HA -0.033 4.523 4.556 0.000 0.000 0.300 120 H C 2.730 178.064 175.328 0.009 0.000 1.090 120 H CA 1.287 57.214 56.048 -0.202 0.000 1.327 120 H CB -0.013 29.595 29.762 -0.256 0.000 1.383 120 H HN 0.338 nan 8.280 nan 0.000 0.508 121 L N 0.199 121.530 121.223 0.179 0.000 2.056 121 L HA -0.135 4.205 4.340 0.000 0.000 0.207 121 L C 2.857 179.937 176.870 0.350 0.000 1.078 121 L CA 0.985 56.015 54.840 0.316 0.000 0.749 121 L CB -0.230 41.994 42.059 0.274 0.000 0.901 121 L HN 0.118 nan 8.230 nan 0.000 0.433 122 R N -0.122 120.507 120.500 0.214 0.000 2.073 122 R HA -0.151 4.189 4.340 0.000 0.000 0.234 122 R C 1.830 178.234 176.300 0.174 0.000 1.134 122 R CA 1.467 57.678 56.100 0.185 0.000 0.952 122 R CB -0.408 29.963 30.300 0.118 0.000 0.850 122 R HN 0.283 nan 8.270 nan 0.000 0.433 123 D N -0.630 119.866 120.400 0.159 0.000 2.265 123 D HA -0.182 4.458 4.640 0.000 0.000 0.208 123 D C 1.269 177.654 176.300 0.142 0.000 0.977 123 D CA 1.146 55.228 54.000 0.138 0.000 0.871 123 D CB 0.015 40.907 40.800 0.152 0.000 0.925 123 D HN 0.277 nan 8.370 nan 0.000 0.485 124 Y N -1.068 119.246 120.300 0.023 0.000 2.464 124 Y HA 0.089 4.639 4.550 0.000 0.000 0.288 124 Y C 1.564 177.463 175.900 -0.002 0.000 1.133 124 Y CA 0.541 58.592 58.100 -0.080 0.000 1.223 124 Y CB -0.151 38.133 38.460 -0.293 0.000 1.187 124 Y HN -0.218 nan 8.280 nan 0.000 0.539 125 F N 1.049 121.113 119.950 0.190 0.000 2.416 125 F HA 0.045 4.572 4.527 0.000 0.000 0.296 125 F C 2.092 178.082 175.800 0.316 0.000 1.099 125 F CA 0.975 59.154 58.000 0.297 0.000 1.427 125 F CB -0.403 38.836 39.000 0.398 0.000 1.079 125 F HN 0.070 nan 8.300 nan 0.000 0.536 126 E N 0.534 120.921 120.200 0.312 0.000 2.160 126 E HA -0.281 4.069 4.350 0.000 0.000 0.195 126 E C 2.050 178.724 176.600 0.123 0.000 0.991 126 E CA 1.411 57.940 56.400 0.216 0.000 0.810 126 E CB -0.423 29.347 29.700 0.116 0.000 0.742 126 E HN 0.633 nan 8.360 nan 0.000 0.466 127 Q N -0.277 119.502 119.800 -0.036 0.000 2.439 127 Q HA -0.163 4.177 4.340 0.000 0.000 0.211 127 Q C 1.045 176.863 176.000 -0.304 0.000 0.978 127 Q CA 1.220 56.892 55.803 -0.218 0.000 0.897 127 Q CB -0.268 28.235 28.738 -0.392 0.000 0.956 127 Q HN 0.445 nan 8.270 nan 0.000 0.483 128 Y N 0.626 120.945 120.300 0.031 0.000 2.510 128 Y HA 0.346 4.896 4.550 0.000 0.000 0.273 128 Y C 1.196 177.083 175.900 -0.021 0.000 1.119 128 Y CA 0.420 58.505 58.100 -0.025 0.000 1.286 128 Y CB 1.162 39.573 38.460 -0.082 0.000 1.061 128 Y HN 0.296 nan 8.280 nan 0.000 0.542 129 G N -0.183 108.770 108.800 0.255 0.000 2.336 129 G HA2 0.153 4.113 3.960 0.000 0.000 0.300 129 G HA3 0.153 4.113 3.960 0.000 0.000 0.300 129 G C -1.860 173.256 174.900 0.361 0.000 1.375 129 G CA -1.406 43.840 45.100 0.243 0.000 0.885 129 G HN -0.128 nan 8.290 nan 0.000 0.599 130 K N 0.476 121.024 120.400 0.246 0.000 2.436 130 K HA 0.398 4.718 4.320 0.000 0.000 0.282 130 K C 0.239 176.932 176.600 0.155 0.000 1.044 130 K CA -0.002 56.385 56.287 0.167 0.000 1.028 130 K CB -0.115 32.445 32.500 0.100 0.000 0.919 130 K HN 0.375 nan 8.250 nan 0.000 0.474 131 I N 5.084 125.652 120.570 -0.004 0.000 2.365 131 I HA 0.103 4.273 4.170 0.000 0.000 0.291 131 I C 1.068 177.099 176.117 -0.143 0.000 1.004 131 I CA -0.326 60.822 61.300 -0.253 0.000 1.311 131 I CB 1.516 39.349 38.000 -0.279 0.000 1.401 131 I HN 0.724 nan 8.210 nan 0.000 0.491 132 E N 4.536 124.639 120.200 -0.163 0.000 2.244 132 E HA 0.186 4.536 4.350 0.000 0.000 0.196 132 E C -0.183 176.365 176.600 -0.087 0.000 0.939 132 E CA 0.768 57.118 56.400 -0.083 0.000 0.884 132 E CB 0.886 30.561 29.700 -0.043 0.000 0.850 132 E HN 0.368 nan 8.360 nan 0.000 0.481 133 V N 1.494 121.332 119.914 -0.126 0.000 2.925 133 V HA 0.478 4.598 4.120 0.000 0.000 0.311 133 V C -0.502 175.526 176.094 -0.110 0.000 1.104 133 V CA -0.711 61.535 62.300 -0.090 0.000 0.954 133 V CB 2.650 34.440 31.823 -0.055 0.000 1.022 133 V HN -0.006 nan 8.190 nan 0.000 0.427 134 I N 2.587 123.119 120.570 -0.063 0.000 2.534 134 I HA 0.538 4.709 4.170 0.000 0.000 0.288 134 I C -0.877 175.232 176.117 -0.013 0.000 1.077 134 I CA -0.341 60.929 61.300 -0.050 0.000 1.051 134 I CB 2.384 40.357 38.000 -0.045 0.000 1.234 134 I HN 0.670 nan 8.210 nan 0.000 0.425 135 E N 7.048 127.253 120.200 0.008 0.000 2.316 135 E HA 0.447 4.797 4.350 0.000 0.000 0.254 135 E C -1.066 175.501 176.600 -0.056 0.000 0.902 135 E CA -0.423 55.985 56.400 0.013 0.000 0.801 135 E CB 2.489 32.248 29.700 0.100 0.000 1.270 135 E HN 0.454 nan 8.360 nan 0.000 0.414 136 I N 4.115 124.629 120.570 -0.094 0.000 2.301 136 I HA 0.152 4.322 4.170 0.000 0.000 0.292 136 I C 0.085 176.060 176.117 -0.237 0.000 1.046 136 I CA -0.553 60.642 61.300 -0.175 0.000 1.282 136 I CB 0.342 38.272 38.000 -0.116 0.000 1.409 136 I HN 0.370 nan 8.210 nan 0.000 0.484 137 M N 5.744 125.073 119.600 -0.451 0.000 2.238 137 M HA 0.210 4.690 4.480 0.000 0.000 0.347 137 M C 0.401 176.475 176.300 -0.376 0.000 1.173 137 M CA 0.130 55.130 55.300 -0.500 0.000 1.147 137 M CB 0.263 32.243 32.600 -1.034 0.000 1.547 137 M HN 0.578 nan 8.290 nan 0.000 0.455 138 T N -1.809 112.626 114.554 -0.200 0.000 2.916 138 T HA 0.418 4.768 4.350 0.000 0.000 0.292 138 T C -0.563 174.108 174.700 -0.048 0.000 1.055 138 T CA -1.095 60.938 62.100 -0.111 0.000 1.009 138 T CB 2.232 71.059 68.868 -0.069 0.000 1.118 138 T HN 0.600 nan 8.240 nan 0.000 0.497 139 D N 0.827 121.216 120.400 -0.018 0.000 2.390 139 D HA 0.072 4.712 4.640 0.000 0.000 0.249 139 D C -0.121 176.187 176.300 0.014 0.000 1.144 139 D CA -0.317 53.693 54.000 0.016 0.000 0.880 139 D CB 0.740 41.552 40.800 0.020 0.000 1.182 139 D HN 0.416 nan 8.370 nan 0.000 0.451 140 R N 2.307 122.823 120.500 0.027 0.000 2.404 140 R HA 0.322 4.662 4.340 0.000 0.000 0.315 140 R C 1.238 177.548 176.300 0.018 0.000 1.032 140 R CA 0.379 56.492 56.100 0.022 0.000 0.992 140 R CB 0.476 30.794 30.300 0.030 0.000 0.959 140 R HN 0.753 nan 8.270 nan 0.000 0.428 141 G N 1.251 110.058 108.800 0.012 0.000 2.420 141 G HA2 -0.383 3.577 3.960 0.000 0.000 0.221 141 G HA3 -0.383 3.577 3.960 0.000 0.000 0.221 141 G C 0.969 175.874 174.900 0.008 0.000 1.117 141 G CA 0.541 45.647 45.100 0.010 0.000 0.657 141 G HN 0.544 nan 8.290 nan 0.000 0.512 142 S N 0.521 116.226 115.700 0.009 0.000 2.439 142 S HA 0.360 4.830 4.470 0.000 0.000 0.224 142 S C 2.315 176.916 174.600 0.001 0.000 1.029 142 S CA 2.026 60.230 58.200 0.006 0.000 0.946 142 S CB -0.463 62.742 63.200 0.009 0.000 0.797 142 S HN 2.452 nan 8.310 nan 0.000 0.504 143 G N 0.959 109.758 108.800 -0.002 0.000 2.184 143 G HA2 -0.216 3.744 3.960 0.000 0.000 0.264 143 G HA3 -0.216 3.744 3.960 0.000 0.000 0.264 143 G C 0.149 175.040 174.900 -0.014 0.000 0.975 143 G CA 0.398 45.493 45.100 -0.008 0.000 0.642 143 G HN 0.477 nan 8.290 nan 0.000 0.536 144 K N 1.018 121.412 120.400 -0.010 0.000 2.382 144 K HA 0.243 4.563 4.320 0.000 0.000 0.275 144 K C 0.830 177.412 176.600 -0.030 0.000 1.009 144 K CA -0.157 56.122 56.287 -0.013 0.000 0.970 144 K CB 0.500 32.999 32.500 -0.002 0.000 0.934 144 K HN 0.134 nan 8.250 nan 0.000 0.479 145 K N 3.066 123.442 120.400 -0.039 0.000 2.382 145 K HA 0.044 4.364 4.320 0.000 0.000 0.275 145 K C 1.034 177.599 176.600 -0.057 0.000 1.009 145 K CA 0.206 56.450 56.287 -0.071 0.000 0.970 145 K CB 0.514 32.975 32.500 -0.064 0.000 0.934 145 K HN 0.460 nan 8.250 nan 0.000 0.479 146 R N 0.470 120.904 120.500 -0.109 0.000 2.334 146 R HA 0.080 4.420 4.340 0.000 0.000 0.216 146 R C 0.729 177.090 176.300 0.101 0.000 0.905 146 R CA 0.482 56.585 56.100 0.006 0.000 1.064 146 R CB 0.368 30.690 30.300 0.037 0.000 1.046 146 R HN 0.979 nan 8.270 nan 0.000 0.508 147 G N 1.826 110.616 108.800 -0.018 0.000 2.137 147 G HA2 -0.279 3.681 3.960 0.000 0.000 0.237 147 G HA3 -0.279 3.681 3.960 0.000 0.000 0.237 147 G C -0.153 174.799 174.900 0.085 0.000 1.002 147 G CA 0.441 45.561 45.100 0.033 0.000 0.702 147 G HN 0.416 nan 8.290 nan 0.000 0.515 148 F N -2.416 117.419 119.950 -0.191 0.000 2.693 148 F HA 0.866 5.393 4.527 0.000 0.000 0.309 148 F C -0.473 175.085 175.800 -0.404 0.000 1.129 148 F CA -1.071 56.698 58.000 -0.385 0.000 0.948 148 F CB 0.783 39.476 39.000 -0.512 0.000 1.315 148 F HN 0.925 nan 8.300 nan 0.000 0.447 149 A N 1.475 124.047 122.820 -0.413 0.000 2.566 149 A HA 0.876 5.197 4.320 0.000 0.000 0.292 149 A C -2.332 174.995 177.584 -0.428 0.000 1.112 149 A CA -0.717 51.083 52.037 -0.394 0.000 0.707 149 A CB 1.421 20.296 19.000 -0.208 0.000 1.302 149 A HN 0.672 nan 8.150 nan 0.000 0.409 150 F N 0.193 120.126 119.950 -0.028 0.000 2.495 150 F HA 0.618 5.145 4.527 0.000 0.000 0.327 150 F C -0.097 175.644 175.800 -0.097 0.000 1.103 150 F CA -0.701 57.294 58.000 -0.008 0.000 0.949 150 F CB 2.410 41.447 39.000 0.061 0.000 1.142 150 F HN 0.286 nan 8.300 nan 0.000 0.457 151 V N 2.171 122.114 119.914 0.049 0.000 2.588 151 V HA 0.531 4.651 4.120 0.000 0.000 0.304 151 V C -0.467 175.530 176.094 -0.161 0.000 1.042 151 V CA -0.699 61.493 62.300 -0.180 0.000 0.877 151 V CB 2.072 33.625 31.823 -0.451 0.000 0.996 151 V HN 0.768 nan 8.190 nan 0.000 0.425 152 T N 5.441 119.857 114.554 -0.229 0.000 2.779 152 T HA 0.697 5.047 4.350 0.000 0.000 0.280 152 T C -0.592 173.955 174.700 -0.255 0.000 0.987 152 T CA -0.052 61.976 62.100 -0.121 0.000 0.966 152 T CB 0.644 69.478 68.868 -0.057 0.000 0.933 152 T HN 0.287 nan 8.240 nan 0.000 0.442 153 F N 1.684 121.623 119.950 -0.018 0.000 2.525 153 F HA 0.382 4.909 4.527 0.000 0.000 0.346 153 F C 1.562 177.365 175.800 0.005 0.000 1.072 153 F CA -1.083 56.915 58.000 -0.003 0.000 1.033 153 F CB 0.792 39.792 39.000 0.000 0.000 1.324 153 F HN 0.531 nan 8.300 nan 0.000 0.491 154 D N -1.490 119.043 120.400 0.221 0.000 2.369 154 D HA 0.065 4.705 4.640 0.000 0.000 0.211 154 D C -0.588 175.771 176.300 0.099 0.000 1.077 154 D CA 0.324 54.396 54.000 0.120 0.000 0.842 154 D CB -0.127 40.721 40.800 0.080 0.000 0.947 154 D HN 0.361 nan 8.370 nan 0.000 0.509 155 D N -0.507 119.957 120.400 0.107 0.000 2.964 155 D HA 0.095 4.735 4.640 0.000 0.000 0.234 155 D C 0.868 177.148 176.300 -0.033 0.000 1.223 155 D CA -0.639 53.363 54.000 0.003 0.000 0.889 155 D CB 1.194 41.959 40.800 -0.057 0.000 1.609 155 D HN 0.055 nan 8.370 nan 0.000 0.523 156 H N 1.855 120.935 119.070 0.017 0.000 2.456 156 H HA -0.012 4.544 4.556 0.000 0.000 0.296 156 H C 1.023 176.326 175.328 -0.041 0.000 1.079 156 H CA 1.796 57.840 56.048 -0.007 0.000 1.322 156 H CB 0.070 29.834 29.762 0.005 0.000 1.388 156 H HN 0.356 nan 8.280 nan 0.000 0.538 157 D N 0.121 120.164 120.400 -0.595 0.000 2.219 157 D HA -0.113 4.527 4.640 0.000 0.000 0.205 157 D C 1.908 178.100 176.300 -0.180 0.000 0.970 157 D CA 1.211 55.021 54.000 -0.317 0.000 0.851 157 D CB -0.081 40.518 40.800 -0.335 0.000 0.943 157 D HN 0.408 nan 8.370 nan 0.000 0.488 158 S N -1.016 114.544 115.700 -0.234 0.000 2.356 158 S HA -0.123 4.347 4.470 0.000 0.000 0.223 158 S C 2.153 176.456 174.600 -0.496 0.000 1.032 158 S CA 0.906 58.895 58.200 -0.351 0.000 1.005 158 S CB -0.276 62.603 63.200 -0.535 0.000 0.867 158 S HN 0.162 nan 8.310 nan 0.000 0.449 159 V N 2.582 122.231 119.914 -0.441 0.000 2.295 159 V HA -0.183 3.937 4.120 0.000 0.000 0.246 159 V C 2.033 178.026 176.094 -0.168 0.000 1.049 159 V CA 1.834 63.943 62.300 -0.319 0.000 1.024 159 V CB -0.706 31.053 31.823 -0.107 0.000 0.648 159 V HN 0.401 nan 8.190 nan 0.000 0.447 160 D N -0.057 120.303 120.400 -0.068 0.000 2.144 160 D HA -0.150 4.490 4.640 0.000 0.000 0.199 160 D C 2.210 178.501 176.300 -0.014 0.000 0.984 160 D CA 1.096 55.094 54.000 -0.003 0.000 0.834 160 D CB -0.236 40.610 40.800 0.076 0.000 0.955 160 D HN 0.414 nan 8.370 nan 0.000 0.465 161 K N 0.121 120.502 120.400 -0.031 0.000 2.209 161 K HA -0.059 4.261 4.320 0.000 0.000 0.204 161 K C 2.182 178.774 176.600 -0.013 0.000 1.048 161 K CA 0.537 56.846 56.287 0.036 0.000 0.940 161 K CB 0.105 32.678 32.500 0.123 0.000 0.729 161 K HN 0.190 nan 8.250 nan 0.000 0.451 162 I N 0.344 120.787 120.570 -0.211 0.000 2.188 162 I HA -0.217 3.953 4.170 0.000 0.000 0.237 162 I C 2.218 178.328 176.117 -0.012 0.000 1.073 162 I CA 0.777 61.888 61.300 -0.315 0.000 1.359 162 I CB -0.344 37.358 38.000 -0.496 0.000 1.083 162 I HN -0.047 nan 8.210 nan 0.000 0.412 163 V N 0.679 120.572 119.914 -0.036 0.000 2.688 163 V HA -0.203 3.917 4.120 0.000 0.000 0.256 163 V C 2.138 178.280 176.094 0.079 0.000 1.084 163 V CA 1.736 64.064 62.300 0.046 0.000 1.103 163 V CB -1.336 30.494 31.823 0.010 0.000 0.688 163 V HN 0.565 nan 8.190 nan 0.000 0.480 164 I N -1.870 118.740 120.570 0.066 0.000 3.291 164 I HA 0.113 4.283 4.170 0.000 0.000 0.279 164 I C 1.163 177.312 176.117 0.054 0.000 1.294 164 I CA 0.350 61.684 61.300 0.057 0.000 1.428 164 I CB -0.472 37.562 38.000 0.058 0.000 1.070 164 I HN 0.387 nan 8.210 nan 0.000 0.478 165 Q N 1.577 121.435 119.800 0.095 0.000 2.221 165 Q HA 0.251 4.591 4.340 0.000 0.000 0.242 165 Q C 0.527 176.463 176.000 -0.106 0.000 0.940 165 Q CA -0.451 55.358 55.803 0.010 0.000 0.896 165 Q CB 2.251 31.014 28.738 0.041 0.000 1.226 165 Q HN 0.152 nan 8.270 nan 0.000 0.463 166 K N 0.320 120.540 120.400 -0.301 0.000 2.242 166 K HA 0.036 4.356 4.320 0.000 0.000 0.200 166 K C -0.461 175.729 176.600 -0.682 0.000 1.050 166 K CA 0.754 56.728 56.287 -0.521 0.000 0.981 166 K CB 0.544 32.577 32.500 -0.779 0.000 0.795 166 K HN 0.410 nan 8.250 nan 0.000 0.477 167 Y N 0.059 120.153 120.300 -0.344 0.000 2.446 167 Y HA 0.399 4.949 4.550 0.000 0.000 0.345 167 Y C -0.521 174.973 175.900 -0.677 0.000 0.984 167 Y CA -1.164 56.720 58.100 -0.360 0.000 1.058 167 Y CB 1.645 40.002 38.460 -0.171 0.000 1.220 167 Y HN -0.018 nan 8.280 nan 0.000 0.455 168 H N 0.980 120.086 119.070 0.059 0.000 2.934 168 H HA 0.342 4.898 4.556 0.000 0.000 0.340 168 H C -1.172 173.841 175.328 -0.525 0.000 1.008 168 H CA -0.776 55.084 56.048 -0.315 0.000 1.317 168 H CB 2.028 31.674 29.762 -0.193 0.000 1.670 168 H HN 0.513 nan 8.280 nan 0.000 0.516 169 T N 3.426 117.540 114.554 -0.733 0.000 2.743 169 T HA 0.376 4.726 4.350 0.000 0.000 0.292 169 T C 0.261 174.653 174.700 -0.512 0.000 0.972 169 T CA -0.543 61.283 62.100 -0.457 0.000 0.967 169 T CB 0.861 69.578 68.868 -0.251 0.000 0.926 169 T HN 0.180 nan 8.240 nan 0.000 0.459 170 V N 4.316 124.051 119.914 -0.299 0.000 2.588 170 V HA 0.455 4.575 4.120 0.000 0.000 0.304 170 V C 0.528 176.534 176.094 -0.148 0.000 1.042 170 V CA -0.984 61.210 62.300 -0.177 0.000 0.877 170 V CB 1.496 33.257 31.823 -0.104 0.000 0.996 170 V HN 0.984 nan 8.190 nan 0.000 0.425 171 N N 3.773 122.375 118.700 -0.163 0.000 2.725 171 N HA -0.205 4.535 4.740 0.000 0.000 0.251 171 N C 1.031 176.405 175.510 -0.226 0.000 1.031 171 N CA 1.848 54.669 53.050 -0.382 0.000 0.720 171 N CB -1.050 37.015 38.487 -0.704 0.000 0.930 171 N HN 1.703 nan 8.380 nan 0.000 0.543 172 G N -1.531 107.151 108.800 -0.198 0.000 2.234 172 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 172 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 172 G C -0.045 174.492 174.900 -0.604 0.000 0.987 172 G CA 0.819 45.710 45.100 -0.349 0.000 0.625 172 G HN 0.789 nan 8.290 nan 0.000 0.532 173 H N -0.286 118.712 119.070 -0.119 0.000 2.946 173 H HA 0.350 4.906 4.556 0.000 0.000 0.365 173 H C -0.208 175.049 175.328 -0.117 0.000 1.197 173 H CA -0.652 55.332 56.048 -0.108 0.000 1.131 173 H CB 1.130 30.838 29.762 -0.090 0.000 1.849 173 H HN 0.215 nan 8.280 nan 0.000 0.555 174 N N 1.029 119.754 118.700 0.042 0.000 2.479 174 N HA 0.112 4.852 4.740 0.000 0.000 0.257 174 N C -0.461 175.070 175.510 0.035 0.000 1.232 174 N CA 0.214 53.267 53.050 0.005 0.000 0.920 174 N CB 0.673 39.166 38.487 0.011 0.000 1.105 174 N HN 0.584 nan 8.380 nan 0.000 0.444 175 C N 0.872 120.202 119.300 0.050 0.000 3.090 175 C HA 0.513 4.973 4.460 0.000 0.000 0.305 175 C C -0.119 174.956 174.990 0.142 0.000 1.292 175 C CA -1.108 57.950 59.018 0.068 0.000 1.482 175 C CB 0.993 28.751 27.740 0.030 0.000 1.897 175 C HN 0.747 nan 8.230 nan 0.000 0.469 176 E N 0.998 121.273 120.200 0.125 0.000 2.200 176 E HA 0.584 4.934 4.350 0.000 0.000 0.283 176 E C -1.113 175.587 176.600 0.166 0.000 1.015 176 E CA -0.284 56.217 56.400 0.170 0.000 0.819 176 E CB 1.212 31.005 29.700 0.155 0.000 1.081 176 E HN 0.635 nan 8.360 nan 0.000 0.397 177 V N 6.061 126.093 119.914 0.197 0.000 2.409 177 V HA 0.527 4.648 4.120 0.000 0.000 0.291 177 V C -0.053 176.115 176.094 0.125 0.000 1.020 177 V CA -0.815 61.550 62.300 0.109 0.000 0.848 177 V CB 1.401 33.172 31.823 -0.086 0.000 0.990 177 V HN 0.636 nan 8.190 nan 0.000 0.430 178 R N 2.565 123.169 120.500 0.173 0.000 2.836 178 R HA 0.534 4.874 4.340 0.000 0.000 0.269 178 R C -0.721 175.660 176.300 0.135 0.000 1.010 178 R CA -1.085 55.097 56.100 0.136 0.000 0.930 178 R CB 1.951 32.332 30.300 0.135 0.000 1.218 178 R HN 0.592 nan 8.270 nan 0.000 0.473 179 K N 0.956 121.399 120.400 0.071 0.000 2.436 179 K HA 0.219 4.539 4.320 0.000 0.000 0.275 179 K C 0.111 176.772 176.600 0.101 0.000 0.999 179 K CA 0.116 56.441 56.287 0.065 0.000 0.980 179 K CB 0.544 33.051 32.500 0.012 0.000 0.919 179 K HN 0.616 nan 8.250 nan 0.000 0.484 180 A N 3.987 126.887 122.820 0.133 0.000 2.440 180 A HA 0.288 4.608 4.320 0.000 0.000 0.251 180 A C -0.240 177.360 177.584 0.026 0.000 1.089 180 A CA -0.337 51.791 52.037 0.152 0.000 0.779 180 A CB 0.070 19.137 19.000 0.112 0.000 1.022 180 A HN 0.629 nan 8.150 nan 0.000 0.492 181 L N 2.494 123.715 121.223 -0.003 0.000 2.329 181 L HA 0.406 4.746 4.340 0.000 0.000 0.279 181 L C 0.988 177.821 176.870 -0.061 0.000 1.014 181 L CA -0.615 54.196 54.840 -0.048 0.000 0.814 181 L CB 2.038 44.055 42.059 -0.070 0.000 1.257 181 L HN 0.941 nan 8.230 nan 0.000 0.424 182 S N 1.775 117.435 115.700 -0.065 0.000 2.587 182 S HA 0.039 4.509 4.470 0.000 0.000 0.260 182 S C 1.066 175.634 174.600 -0.054 0.000 1.353 182 S CA -0.194 57.965 58.200 -0.068 0.000 0.995 182 S CB 0.874 64.039 63.200 -0.058 0.000 0.912 182 S HN 0.776 nan 8.310 nan 0.000 0.568 183 K N 0.508 120.882 120.400 -0.044 0.000 2.063 183 K HA -0.210 4.110 4.320 0.000 0.000 0.208 183 K C 2.272 178.853 176.600 -0.032 0.000 1.048 183 K CA 1.920 58.190 56.287 -0.029 0.000 0.928 183 K CB -0.356 32.134 32.500 -0.017 0.000 0.713 183 K HN 0.770 nan 8.250 nan 0.000 0.442 184 Q N -0.008 119.772 119.800 -0.033 0.000 2.172 184 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 184 Q C 1.890 177.867 176.000 -0.037 0.000 0.964 184 Q CA 1.227 57.011 55.803 -0.031 0.000 0.855 184 Q CB 0.143 28.864 28.738 -0.027 0.000 0.918 184 Q HN 0.418 nan 8.270 nan 0.000 0.444 185 E N 0.028 120.202 120.200 -0.044 0.000 2.110 185 E HA -0.171 4.179 4.350 0.000 0.000 0.193 185 E C 1.988 178.554 176.600 -0.057 0.000 0.988 185 E CA 0.830 57.200 56.400 -0.049 0.000 0.804 185 E CB 0.083 29.751 29.700 -0.053 0.000 0.745 185 E HN 0.307 nan 8.360 nan 0.000 0.458 186 M N 0.202 119.765 119.600 -0.061 0.000 2.067 186 M HA -0.137 4.343 4.480 0.000 0.000 0.260 186 M C 2.514 178.777 176.300 -0.062 0.000 1.069 186 M CA 1.387 56.643 55.300 -0.074 0.000 1.117 186 M CB -1.049 31.503 32.600 -0.079 0.000 1.334 186 M HN 0.112 nan 8.290 nan 0.000 0.407 187 A N -0.527 122.265 122.820 -0.048 0.000 2.019 187 A HA -0.092 4.228 4.320 0.000 0.000 0.219 187 A C 2.433 179.995 177.584 -0.037 0.000 1.164 187 A CA 1.934 53.947 52.037 -0.039 0.000 0.644 187 A CB -0.662 18.320 19.000 -0.030 0.000 0.805 187 A HN 0.513 nan 8.150 nan 0.000 0.449 188 S N -0.512 115.165 115.700 -0.039 0.000 2.406 188 S HA 0.110 4.580 4.470 0.000 0.000 0.228 188 S C 1.958 176.534 174.600 -0.039 0.000 1.020 188 S CA 0.934 59.112 58.200 -0.035 0.000 0.965 188 S CB -0.148 63.031 63.200 -0.035 0.000 0.798 188 S HN 0.768 nan 8.310 nan 0.000 0.488 189 A N 0.705 123.496 122.820 -0.048 0.000 2.308 189 A HA 0.391 4.711 4.320 0.000 0.000 0.217 189 A C 1.213 178.766 177.584 -0.053 0.000 1.216 189 A CA -0.104 51.901 52.037 -0.052 0.000 0.864 189 A CB -0.085 18.877 19.000 -0.063 0.000 0.902 189 A HN 0.344 nan 8.150 nan 0.000 0.499 190 S N 0.000 115.670 115.700 -0.050 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 190 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517