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 1po6_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 0.000 176.616 176.600 0.027 0.000 0.988 8 K CA 0.000 56.303 56.287 0.027 0.000 0.838 8 K CB 0.000 32.515 32.500 0.025 0.000 1.064 9 E N 2.458 122.677 120.200 0.032 0.000 2.314 9 E HA 0.437 4.787 4.350 0.000 0.000 0.262 9 E C -2.345 174.275 176.600 0.032 0.000 1.093 9 E CA -2.078 54.342 56.400 0.032 0.000 0.908 9 E CB 0.125 29.846 29.700 0.036 0.000 1.091 9 E HN 0.062 nan 8.360 nan 0.000 0.425 10 P HA -0.114 nan 4.420 nan 0.000 0.264 10 P C 0.715 178.033 177.300 0.030 0.000 1.179 10 P CA 0.276 63.391 63.100 0.025 0.000 0.763 10 P CB 0.471 32.184 31.700 0.022 0.000 0.806 11 E N 2.517 122.731 120.200 0.022 0.000 2.118 11 E HA -0.309 4.041 4.350 0.000 0.000 0.195 11 E C 1.538 178.154 176.600 0.028 0.000 0.992 11 E CA 1.534 57.947 56.400 0.022 0.000 0.804 11 E CB 0.017 29.719 29.700 0.004 0.000 0.741 11 E HN 0.366 nan 8.360 nan 0.000 0.458 12 Q N 0.561 120.374 119.800 0.023 0.000 2.135 12 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 12 Q C 2.170 178.204 176.000 0.057 0.000 0.981 12 Q CA 1.351 57.174 55.803 0.032 0.000 0.856 12 Q CB -0.214 28.539 28.738 0.024 0.000 0.902 12 Q HN 0.381 nan 8.270 nan 0.000 0.425 13 L N -0.566 120.690 121.223 0.055 0.000 2.492 13 L HA 0.070 4.410 4.340 0.000 0.000 0.223 13 L C 1.638 178.556 176.870 0.080 0.000 1.132 13 L CA 0.456 55.336 54.840 0.067 0.000 0.850 13 L CB -0.049 42.044 42.059 0.057 0.000 0.966 13 L HN 0.099 nan 8.230 nan 0.000 0.454 14 R N 0.015 120.566 120.500 0.083 0.000 2.359 14 R HA 0.100 4.440 4.340 0.000 0.000 0.231 14 R C 0.415 176.799 176.300 0.139 0.000 0.913 14 R CA -0.015 56.153 56.100 0.114 0.000 1.075 14 R CB 0.339 30.701 30.300 0.103 0.000 1.087 14 R HN 0.100 nan 8.270 nan 0.000 0.515 15 K N 1.149 121.620 120.400 0.119 0.000 2.259 15 K HA 0.423 4.743 4.320 0.000 0.000 0.249 15 K C -1.149 175.553 176.600 0.170 0.000 0.942 15 K CA -0.504 55.862 56.287 0.132 0.000 0.816 15 K CB 1.222 33.788 32.500 0.109 0.000 1.155 15 K HN -0.090 nan 8.250 nan 0.000 0.428 16 L N 3.974 125.292 121.223 0.158 0.000 2.362 16 L HA 0.501 4.841 4.340 0.000 0.000 0.271 16 L C -0.619 176.335 176.870 0.139 0.000 1.002 16 L CA -1.175 53.741 54.840 0.126 0.000 0.818 16 L CB 1.523 43.573 42.059 -0.015 0.000 1.298 16 L HN 0.623 nan 8.230 nan 0.000 0.420 17 F N 4.110 124.020 119.950 -0.067 0.000 2.394 17 F HA 0.537 5.064 4.527 0.000 0.000 0.340 17 F C -0.479 175.130 175.800 -0.317 0.000 1.105 17 F CA -0.498 57.267 58.000 -0.391 0.000 1.124 17 F CB 0.764 39.571 39.000 -0.322 0.000 1.145 17 F HN 0.119 nan 8.300 nan 0.000 0.505 18 I N 6.212 126.170 120.570 -1.019 0.000 2.420 18 I HA 0.344 4.514 4.170 0.000 0.000 0.282 18 I C 0.439 176.040 176.117 -0.860 0.000 1.019 18 I CA -0.415 60.487 61.300 -0.663 0.000 1.130 18 I CB 0.482 38.234 38.000 -0.414 0.000 1.262 18 I HN 0.741 nan 8.210 nan 0.000 0.454 19 G N 2.876 111.347 108.800 -0.550 0.000 2.491 19 G HA2 0.526 4.486 3.960 0.000 0.000 0.327 19 G HA3 0.526 4.486 3.960 0.000 0.000 0.327 19 G C 0.660 175.507 174.900 -0.088 0.000 1.189 19 G CA -0.231 44.695 45.100 -0.289 0.000 0.956 19 G HN 0.975 nan 8.290 nan 0.000 0.491 20 G N -1.377 107.415 108.800 -0.013 0.000 2.249 20 G HA2 -0.159 3.801 3.960 0.000 0.000 0.273 20 G HA3 -0.159 3.801 3.960 0.000 0.000 0.273 20 G C 0.261 175.151 174.900 -0.018 0.000 1.036 20 G CA 0.304 45.408 45.100 0.006 0.000 0.824 20 G HN 0.687 nan 8.290 nan 0.000 0.504 21 L N 0.877 122.075 121.223 -0.041 0.000 2.456 21 L HA 0.530 4.870 4.340 0.000 0.000 0.272 21 L C 1.347 178.185 176.870 -0.053 0.000 1.189 21 L CA 0.724 55.526 54.840 -0.063 0.000 0.846 21 L CB 1.184 43.187 42.059 -0.093 0.000 1.111 21 L HN 0.378 nan 8.230 nan 0.000 0.475 22 S N 2.577 118.216 115.700 -0.102 0.000 2.576 22 S HA -0.006 4.464 4.470 0.000 0.000 0.272 22 S C 1.387 175.894 174.600 -0.154 0.000 1.352 22 S CA 0.115 58.215 58.200 -0.167 0.000 1.021 22 S CB 0.191 63.203 63.200 -0.313 0.000 0.887 22 S HN 0.432 nan 8.310 nan 0.000 0.542 23 F N 1.873 121.813 119.950 -0.016 0.000 2.216 23 F HA 0.072 4.599 4.527 0.000 0.000 0.300 23 F C 1.713 177.501 175.800 -0.020 0.000 1.085 23 F CA 1.294 59.285 58.000 -0.016 0.000 1.326 23 F CB -0.837 38.157 39.000 -0.010 0.000 1.027 23 F HN 0.782 nan 8.300 nan 0.000 0.497 24 E N 0.649 120.452 120.200 -0.661 0.000 2.444 24 E HA 0.115 4.465 4.350 0.000 0.000 0.191 24 E C -0.305 176.177 176.600 -0.197 0.000 1.041 24 E CA -0.149 56.051 56.400 -0.332 0.000 0.883 24 E CB -0.469 28.907 29.700 -0.540 0.000 1.024 24 E HN 0.238 nan 8.360 nan 0.000 0.470 25 T N 0.910 115.362 114.554 -0.170 0.000 2.817 25 T HA 0.214 4.565 4.350 0.000 0.000 0.293 25 T C -0.292 174.371 174.700 -0.062 0.000 0.964 25 T CA -0.127 61.908 62.100 -0.108 0.000 1.085 25 T CB 1.627 70.434 68.868 -0.102 0.000 0.921 25 T HN 0.078 nan 8.240 nan 0.000 0.502 26 T N 0.932 115.461 114.554 -0.041 0.000 2.910 26 T HA 0.256 4.606 4.350 0.000 0.000 0.287 26 T C 0.733 175.423 174.700 -0.016 0.000 1.050 26 T CA -0.811 61.273 62.100 -0.027 0.000 1.011 26 T CB 1.132 69.991 68.868 -0.015 0.000 1.195 26 T HN 0.475 nan 8.240 nan 0.000 0.540 27 D N 0.941 121.333 120.400 -0.014 0.000 2.133 27 D HA -0.112 4.528 4.640 0.000 0.000 0.195 27 D C 1.916 178.224 176.300 0.012 0.000 0.997 27 D CA 1.308 55.307 54.000 -0.003 0.000 0.840 27 D CB 0.100 40.897 40.800 -0.006 0.000 0.947 27 D HN 0.529 nan 8.370 nan 0.000 0.452 28 E N 0.513 120.718 120.200 0.007 0.000 2.051 28 E HA -0.134 4.216 4.350 0.000 0.000 0.192 28 E C 2.266 178.879 176.600 0.022 0.000 0.991 28 E CA 1.342 57.750 56.400 0.012 0.000 0.799 28 E CB -0.295 29.408 29.700 0.005 0.000 0.748 28 E HN 0.372 nan 8.360 nan 0.000 0.449 29 S N 0.846 116.554 115.700 0.014 0.000 2.402 29 S HA -0.118 4.352 4.470 0.000 0.000 0.229 29 S C 2.084 176.719 174.600 0.057 0.000 1.021 29 S CA 0.678 58.889 58.200 0.017 0.000 0.974 29 S CB -0.322 62.868 63.200 -0.016 0.000 0.800 29 S HN 0.107 nan 8.310 nan 0.000 0.484 30 L N 2.223 123.490 121.223 0.073 0.000 2.027 30 L HA 0.135 4.476 4.340 0.000 0.000 0.206 30 L C 2.769 179.784 176.870 0.243 0.000 1.074 30 L CA 1.856 56.797 54.840 0.168 0.000 0.745 30 L CB -0.867 41.267 42.059 0.125 0.000 0.898 30 L HN 0.363 nan 8.230 nan 0.000 0.433 31 R N -1.176 119.408 120.500 0.139 0.000 2.080 31 R HA -0.193 4.147 4.340 0.000 0.000 0.236 31 R C 2.466 178.834 176.300 0.114 0.000 1.137 31 R CA 1.790 57.960 56.100 0.118 0.000 0.943 31 R CB -0.671 29.660 30.300 0.052 0.000 0.846 31 R HN 0.444 nan 8.270 nan 0.000 0.431 32 S N -0.508 115.238 115.700 0.078 0.000 2.387 32 S HA -0.255 4.216 4.470 0.000 0.000 0.230 32 S C 1.824 176.449 174.600 0.040 0.000 1.035 32 S CA 1.919 60.145 58.200 0.044 0.000 1.014 32 S CB -0.391 62.828 63.200 0.030 0.000 0.836 32 S HN 0.681 nan 8.310 nan 0.000 0.466 33 H N -0.629 118.435 119.070 -0.011 0.000 2.317 33 H HA 0.128 4.684 4.556 0.000 0.000 0.304 33 H C 1.484 176.803 175.328 -0.016 0.000 1.067 33 H CA 1.968 57.966 56.048 -0.083 0.000 1.352 33 H CB -0.491 29.140 29.762 -0.217 0.000 1.398 33 H HN 0.471 nan 8.280 nan 0.000 0.510 34 F N 1.096 121.172 119.950 0.211 0.000 2.661 34 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 34 F C 2.092 178.079 175.800 0.312 0.000 1.137 34 F CA 0.685 58.886 58.000 0.335 0.000 1.454 34 F CB -0.027 39.106 39.000 0.223 0.000 1.103 34 F HN 0.317 nan 8.300 nan 0.000 0.577 35 E N -0.058 120.278 120.200 0.228 0.000 2.409 35 E HA -0.189 4.162 4.350 0.000 0.000 0.198 35 E C 1.781 178.410 176.600 0.049 0.000 1.024 35 E CA 0.411 56.904 56.400 0.156 0.000 0.861 35 E CB -0.210 29.524 29.700 0.056 0.000 0.788 35 E HN 0.585 nan 8.360 nan 0.000 0.521 36 Q N -0.690 118.995 119.800 -0.192 0.000 2.364 36 Q HA -0.133 4.207 4.340 0.000 0.000 0.209 36 Q C 1.055 176.652 176.000 -0.672 0.000 0.977 36 Q CA 0.752 56.189 55.803 -0.609 0.000 0.885 36 Q CB 0.122 28.112 28.738 -1.246 0.000 0.941 36 Q HN 0.470 nan 8.270 nan 0.000 0.464 37 W N -0.181 121.194 121.300 0.125 0.000 3.008 37 W HA 0.418 5.078 4.660 0.001 0.000 0.355 37 W C 0.484 177.025 176.519 0.036 0.000 1.095 37 W CA 0.496 57.882 57.345 0.068 0.000 1.738 37 W CB 1.196 30.684 29.460 0.048 0.000 1.091 37 W HN 0.043 nan 8.180 nan 0.000 0.574 38 G N -0.056 108.955 108.800 0.352 0.000 2.337 38 G HA2 0.083 4.044 3.960 0.000 0.000 0.298 38 G HA3 0.083 4.044 3.960 0.000 0.000 0.298 38 G C -1.167 173.975 174.900 0.405 0.000 1.335 38 G CA -0.924 44.377 45.100 0.334 0.000 0.875 38 G HN -0.292 nan 8.290 nan 0.000 0.579 39 T N 1.634 116.367 114.554 0.298 0.000 2.737 39 T HA 0.465 4.815 4.350 0.000 0.000 0.296 39 T C 0.685 175.476 174.700 0.151 0.000 0.922 39 T CA 0.059 62.267 62.100 0.180 0.000 1.079 39 T CB 0.303 69.241 68.868 0.117 0.000 0.892 39 T HN 0.424 nan 8.240 nan 0.000 0.514 40 L N 3.828 125.065 121.223 0.023 0.000 2.326 40 L HA 0.307 4.647 4.340 0.000 0.000 0.278 40 L C 1.783 178.627 176.870 -0.044 0.000 1.092 40 L CA -0.458 54.316 54.840 -0.110 0.000 0.810 40 L CB 1.151 43.114 42.059 -0.159 0.000 1.153 40 L HN 0.804 nan 8.230 nan 0.000 0.439 41 T N -3.057 111.468 114.554 -0.047 0.000 3.001 41 T HA 0.161 4.512 4.350 0.000 0.000 0.251 41 T C 0.095 174.777 174.700 -0.029 0.000 1.040 41 T CA -0.158 61.931 62.100 -0.017 0.000 0.985 41 T CB 0.286 69.157 68.868 0.005 0.000 1.011 41 T HN 0.514 nan 8.240 nan 0.000 0.509 42 D N -0.688 119.679 120.400 -0.054 0.000 2.706 42 D HA 0.493 5.133 4.640 0.000 0.000 0.225 42 D C -1.991 174.273 176.300 -0.058 0.000 1.241 42 D CA -0.531 53.442 54.000 -0.044 0.000 0.784 42 D CB 1.970 42.749 40.800 -0.035 0.000 1.521 42 D HN 0.177 nan 8.370 nan 0.000 0.461 43 C N 3.424 122.706 119.300 -0.031 0.000 3.018 43 C HA 0.725 5.185 4.460 0.000 0.000 0.413 43 C C -1.939 173.050 174.990 -0.001 0.000 1.015 43 C CA -0.312 58.693 59.018 -0.022 0.000 1.233 43 C CB -0.128 27.598 27.740 -0.024 0.000 1.630 43 C HN 0.497 nan 8.230 nan 0.000 0.532 44 V N 6.751 126.676 119.914 0.017 0.000 3.077 44 V HA 0.727 4.847 4.120 0.000 0.000 0.299 44 V C -1.216 174.868 176.094 -0.017 0.000 1.276 44 V CA -0.312 61.992 62.300 0.007 0.000 0.993 44 V CB 2.549 34.382 31.823 0.017 0.000 1.076 44 V HN 0.798 nan 8.190 nan 0.000 0.434 45 V N 7.079 126.954 119.914 -0.065 0.000 2.394 45 V HA 0.498 4.618 4.120 0.000 0.000 0.282 45 V C 0.203 176.182 176.094 -0.192 0.000 1.031 45 V CA -0.655 61.558 62.300 -0.145 0.000 0.881 45 V CB 1.564 33.317 31.823 -0.117 0.000 0.982 45 V HN 0.816 nan 8.190 nan 0.000 0.451 46 M N 5.774 125.145 119.600 -0.383 0.000 2.217 46 M HA 0.485 4.965 4.480 0.000 0.000 0.354 46 M C 0.044 176.157 176.300 -0.312 0.000 1.225 46 M CA 0.320 55.385 55.300 -0.392 0.000 1.137 46 M CB 0.252 32.399 32.600 -0.755 0.000 1.576 46 M HN 0.588 nan 8.290 nan 0.000 0.461 47 R N 0.447 120.854 120.500 -0.154 0.000 2.854 47 R HA 0.425 4.765 4.340 0.000 0.000 0.271 47 R C -0.900 175.378 176.300 -0.037 0.000 0.994 47 R CA -1.074 54.974 56.100 -0.087 0.000 0.945 47 R CB 1.227 31.495 30.300 -0.053 0.000 1.194 47 R HN 0.557 nan 8.270 nan 0.000 0.476 48 D N 2.217 122.612 120.400 -0.009 0.000 2.434 48 D HA 0.038 4.678 4.640 0.000 0.000 0.252 48 D C -1.906 174.400 176.300 0.011 0.000 1.185 48 D CA -1.451 52.559 54.000 0.016 0.000 0.886 48 D CB 0.796 41.609 40.800 0.023 0.000 1.148 48 D HN 0.120 nan 8.370 nan 0.000 0.483 49 P HA 0.102 nan 4.420 nan 0.000 0.238 49 P C -0.673 176.635 177.300 0.014 0.000 1.649 49 P CA 0.406 63.515 63.100 0.015 0.000 0.960 49 P CB -0.113 31.600 31.700 0.023 0.000 1.911 50 N N -1.496 117.210 118.700 0.010 0.000 2.501 50 N HA -0.101 4.640 4.740 0.000 0.000 0.310 50 N C 0.928 176.443 175.510 0.007 0.000 0.704 50 N CA 0.950 54.006 53.050 0.009 0.000 0.777 50 N CB -0.438 38.056 38.487 0.012 0.000 2.418 50 N HN 0.040 nan 8.380 nan 0.000 1.244 51 T N -1.383 113.176 114.554 0.008 0.000 3.069 51 T HA 0.327 4.677 4.350 0.000 0.000 0.252 51 T C 0.490 175.192 174.700 0.004 0.000 1.053 51 T CA 0.509 62.613 62.100 0.006 0.000 0.964 51 T CB 0.318 69.190 68.868 0.007 0.000 1.005 51 T HN 0.189 nan 8.240 nan 0.000 0.532 52 K N -0.517 119.884 120.400 0.002 0.000 3.595 52 K HA -0.144 4.176 4.320 0.000 0.000 0.284 52 K C 0.223 176.821 176.600 -0.002 0.000 1.150 52 K CA 0.925 57.211 56.287 -0.002 0.000 1.056 52 K CB -1.497 31.003 32.500 0.000 0.000 1.354 52 K HN 0.424 nan 8.250 nan 0.000 0.448 53 R N 1.867 122.370 120.500 0.005 0.000 2.523 53 R HA 0.005 4.345 4.340 0.000 0.000 0.281 53 R C 0.721 177.022 176.300 0.002 0.000 0.969 53 R CA 0.448 56.554 56.100 0.011 0.000 1.093 53 R CB 0.129 30.437 30.300 0.014 0.000 0.917 53 R HN 0.281 nan 8.270 nan 0.000 0.408 54 S N 2.045 117.749 115.700 0.007 0.000 2.549 54 S HA 0.027 4.497 4.470 0.000 0.000 0.286 54 S C 1.139 175.728 174.600 -0.018 0.000 1.314 54 S CA -0.155 58.030 58.200 -0.025 0.000 1.062 54 S CB 0.470 63.666 63.200 -0.007 0.000 0.865 54 S HN 0.484 nan 8.310 nan 0.000 0.498 55 R N 2.891 123.344 120.500 -0.078 0.000 2.310 55 R HA 0.168 4.508 4.340 0.000 0.000 0.202 55 R C 1.566 177.932 176.300 0.110 0.000 0.933 55 R CA 0.545 56.656 56.100 0.018 0.000 1.054 55 R CB -0.184 30.125 30.300 0.016 0.000 0.985 55 R HN 0.990 nan 8.270 nan 0.000 0.489 56 G N 1.383 110.194 108.800 0.017 0.000 2.143 56 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 56 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 56 G C -0.101 174.848 174.900 0.081 0.000 0.981 56 G CA 0.511 45.648 45.100 0.063 0.000 0.665 56 G HN 0.426 nan 8.290 nan 0.000 0.528 57 F N -2.128 117.730 119.950 -0.153 0.000 2.693 57 F HA 0.822 5.350 4.527 0.001 0.000 0.309 57 F C 0.129 175.711 175.800 -0.363 0.000 1.129 57 F CA -0.556 57.223 58.000 -0.368 0.000 0.948 57 F CB 0.961 39.706 39.000 -0.425 0.000 1.315 57 F HN 0.783 nan 8.300 nan 0.000 0.447 58 G N 0.424 108.928 108.800 -0.493 0.000 2.682 58 G HA2 0.694 4.654 3.960 0.000 0.000 0.303 58 G HA3 0.694 4.654 3.960 0.000 0.000 0.303 58 G C -2.509 172.051 174.900 -0.567 0.000 1.341 58 G CA -0.978 43.888 45.100 -0.391 0.000 0.784 58 G HN 0.633 nan 8.290 nan 0.000 0.497 59 F N -0.685 119.193 119.950 -0.119 0.000 2.599 59 F HA 0.695 5.223 4.527 0.000 0.000 0.311 59 F C 0.089 175.794 175.800 -0.159 0.000 1.076 59 F CA -0.916 57.022 58.000 -0.102 0.000 0.937 59 F CB 2.572 41.572 39.000 0.000 0.000 1.282 59 F HN 0.469 nan 8.300 nan 0.000 0.460 60 V N -1.327 118.571 119.914 -0.026 0.000 2.789 60 V HA 0.916 5.036 4.120 0.000 0.000 0.311 60 V C -0.912 175.090 176.094 -0.153 0.000 1.073 60 V CA -0.549 61.641 62.300 -0.183 0.000 0.921 60 V CB 1.551 33.114 31.823 -0.434 0.000 1.009 60 V HN 0.758 nan 8.190 nan 0.000 0.426 61 T N 3.796 118.230 114.554 -0.199 0.000 2.881 61 T HA 0.698 5.048 4.350 0.000 0.000 0.290 61 T C -1.149 173.440 174.700 -0.186 0.000 1.000 61 T CA -0.183 61.854 62.100 -0.105 0.000 0.978 61 T CB 1.213 70.064 68.868 -0.027 0.000 0.997 61 T HN 0.653 nan 8.240 nan 0.000 0.443 62 Y N 0.369 120.692 120.300 0.039 0.000 2.519 62 Y HA 0.567 5.117 4.550 0.000 0.000 0.324 62 Y C 1.534 177.459 175.900 0.042 0.000 1.214 62 Y CA -1.092 57.039 58.100 0.051 0.000 1.260 62 Y CB 0.898 39.398 38.460 0.066 0.000 1.311 62 Y HN 0.735 nan 8.280 nan 0.000 0.505 63 A N 0.080 123.040 122.820 0.235 0.000 2.067 63 A HA 0.070 4.390 4.320 0.000 0.000 0.219 63 A C 0.709 178.361 177.584 0.112 0.000 1.158 63 A CA 1.673 53.790 52.037 0.134 0.000 0.661 63 A CB -0.769 18.296 19.000 0.108 0.000 0.801 63 A HN 0.707 nan 8.150 nan 0.000 0.452 64 T N -5.380 109.251 114.554 0.129 0.000 2.868 64 T HA 0.404 4.754 4.350 0.000 0.000 0.306 64 T C 0.640 175.380 174.700 0.066 0.000 1.224 64 T CA 0.023 62.170 62.100 0.077 0.000 1.012 64 T CB 1.285 70.182 68.868 0.048 0.000 1.221 64 T HN 0.728 nan 8.240 nan 0.000 0.499 65 V N -1.002 118.938 119.914 0.043 0.000 3.041 65 V HA 0.086 4.206 4.120 0.000 0.000 0.260 65 V C 2.094 178.180 176.094 -0.013 0.000 1.105 65 V CA 1.709 64.025 62.300 0.028 0.000 1.125 65 V CB -1.004 30.836 31.823 0.029 0.000 0.730 65 V HN 1.005 nan 8.190 nan 0.000 0.479 66 E N 0.906 121.097 120.200 -0.016 0.000 2.077 66 E HA -0.246 4.104 4.350 0.000 0.000 0.193 66 E C 2.192 178.748 176.600 -0.074 0.000 0.989 66 E CA 1.785 58.166 56.400 -0.032 0.000 0.800 66 E CB -0.072 29.618 29.700 -0.016 0.000 0.746 66 E HN 0.817 nan 8.360 nan 0.000 0.452 67 E N -0.245 119.889 120.200 -0.110 0.000 2.150 67 E HA -0.132 4.218 4.350 0.000 0.000 0.193 67 E C 2.123 178.404 176.600 -0.531 0.000 0.985 67 E CA 0.910 57.144 56.400 -0.278 0.000 0.814 67 E CB 0.239 29.783 29.700 -0.260 0.000 0.752 67 E HN 0.138 nan 8.360 nan 0.000 0.466 68 V N 1.858 121.579 119.914 -0.322 0.000 2.307 68 V HA -0.232 3.888 4.120 0.000 0.000 0.245 68 V C 1.711 177.719 176.094 -0.142 0.000 1.045 68 V CA 1.820 63.997 62.300 -0.204 0.000 1.024 68 V CB -0.401 31.433 31.823 0.019 0.000 0.651 68 V HN 0.187 nan 8.190 nan 0.000 0.449 69 D N 0.587 120.928 120.400 -0.097 0.000 2.149 69 D HA -0.138 4.502 4.640 0.000 0.000 0.198 69 D C 2.237 178.489 176.300 -0.081 0.000 0.990 69 D CA 1.679 55.639 54.000 -0.068 0.000 0.839 69 D CB -0.282 40.488 40.800 -0.050 0.000 0.948 69 D HN 0.441 nan 8.370 nan 0.000 0.460 70 A N 1.113 123.877 122.820 -0.094 0.000 1.902 70 A HA -0.071 4.249 4.320 0.000 0.000 0.217 70 A C 2.343 179.829 177.584 -0.162 0.000 1.181 70 A CA 2.255 54.262 52.037 -0.050 0.000 0.623 70 A CB -0.698 18.325 19.000 0.038 0.000 0.818 70 A HN 0.241 nan 8.150 nan 0.000 0.443 71 A N -0.846 121.829 122.820 -0.242 0.000 1.877 71 A HA -0.138 4.183 4.320 0.000 0.000 0.216 71 A C 2.159 179.652 177.584 -0.151 0.000 1.186 71 A CA 2.043 53.867 52.037 -0.354 0.000 0.620 71 A CB -0.479 18.452 19.000 -0.115 0.000 0.822 71 A HN 0.425 nan 8.150 nan 0.000 0.443 72 M N 0.431 119.987 119.600 -0.073 0.000 2.229 72 M HA -0.076 4.404 4.480 0.000 0.000 0.264 72 M C 1.272 177.545 176.300 -0.044 0.000 1.063 72 M CA 0.978 56.272 55.300 -0.011 0.000 1.114 72 M CB -1.535 31.055 32.600 -0.017 0.000 1.387 72 M HN 0.415 nan 8.290 nan 0.000 0.420 73 N N 0.710 119.364 118.700 -0.077 0.000 2.459 73 N HA -0.012 4.728 4.740 0.000 0.000 0.181 73 N C 1.425 176.875 175.510 -0.100 0.000 1.046 73 N CA 1.049 54.059 53.050 -0.066 0.000 0.904 73 N CB -0.107 38.356 38.487 -0.039 0.000 0.964 73 N HN 0.326 nan 8.380 nan 0.000 0.444 74 A N 0.888 123.588 122.820 -0.200 0.000 2.238 74 A HA 0.057 4.377 4.320 0.000 0.000 0.208 74 A C 0.984 178.254 177.584 -0.522 0.000 1.177 74 A CA -0.103 51.729 52.037 -0.342 0.000 0.804 74 A CB -0.076 18.470 19.000 -0.758 0.000 0.823 74 A HN 0.133 nan 8.150 nan 0.000 0.482 75 R N 0.810 121.113 120.500 -0.328 0.000 2.698 75 R HA 0.251 4.591 4.340 0.000 0.000 0.266 75 R C -2.345 173.843 176.300 -0.186 0.000 1.026 75 R CA -0.991 54.956 56.100 -0.255 0.000 1.102 75 R CB -0.247 30.041 30.300 -0.021 0.000 0.978 75 R HN 0.192 nan 8.270 nan 0.000 0.436 76 P HA 0.112 nan 4.420 nan 0.000 0.278 76 P C -0.997 176.176 177.300 -0.212 0.000 1.238 76 P CA 0.006 63.045 63.100 -0.101 0.000 0.794 76 P CB 0.723 32.404 31.700 -0.031 0.000 0.955 77 H N 1.473 120.555 119.070 0.021 0.000 2.466 77 H HA 0.364 4.920 4.556 0.000 0.000 0.338 77 H C -0.285 175.001 175.328 -0.070 0.000 1.091 77 H CA -0.420 55.634 56.048 0.010 0.000 1.207 77 H CB 2.023 31.822 29.762 0.062 0.000 1.466 77 H HN 0.336 nan 8.280 nan 0.000 0.493 78 K N 3.031 123.410 120.400 -0.035 0.000 2.413 78 K HA 0.432 4.752 4.320 0.000 0.000 0.257 78 K C -1.478 174.931 176.600 -0.318 0.000 0.946 78 K CA -0.646 55.574 56.287 -0.112 0.000 0.823 78 K CB 1.250 33.721 32.500 -0.049 0.000 1.109 78 K HN 0.258 nan 8.250 nan 0.000 0.427 79 V N 4.348 124.084 119.914 -0.297 0.000 2.483 79 V HA 0.198 4.319 4.120 0.000 0.000 0.297 79 V C -0.536 175.442 176.094 -0.193 0.000 1.027 79 V CA -0.663 61.427 62.300 -0.350 0.000 0.855 79 V CB 1.575 33.195 31.823 -0.338 0.000 0.995 79 V HN 1.003 nan 8.190 nan 0.000 0.424 80 D N 4.139 124.445 120.400 -0.158 0.000 2.800 80 D HA -0.186 4.454 4.640 0.000 0.000 0.232 80 D C 1.303 177.521 176.300 -0.137 0.000 1.137 80 D CA 1.572 55.486 54.000 -0.142 0.000 0.718 80 D CB -1.046 39.645 40.800 -0.181 0.000 1.084 80 D HN 1.460 nan 8.370 nan 0.000 0.432 81 G N -0.214 108.525 108.800 -0.103 0.000 2.184 81 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 81 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 81 G C 0.339 175.199 174.900 -0.067 0.000 0.975 81 G CA 0.859 45.915 45.100 -0.074 0.000 0.642 81 G HN 0.635 nan 8.290 nan 0.000 0.536 82 R N -0.075 120.374 120.500 -0.086 0.000 2.562 82 R HA 0.631 4.972 4.340 0.000 0.000 0.298 82 R C -0.050 176.219 176.300 -0.051 0.000 0.961 82 R CA -0.625 55.438 56.100 -0.062 0.000 0.881 82 R CB 1.639 31.894 30.300 -0.074 0.000 1.159 82 R HN 0.225 nan 8.270 nan 0.000 0.450 83 V N 6.241 126.141 119.914 -0.023 0.000 2.446 83 V HA 0.178 4.298 4.120 0.000 0.000 0.276 83 V C 0.491 176.588 176.094 0.005 0.000 1.030 83 V CA -0.135 62.163 62.300 -0.004 0.000 1.033 83 V CB 0.550 32.379 31.823 0.010 0.000 0.993 83 V HN 0.651 nan 8.190 nan 0.000 0.477 84 V N 2.493 122.419 119.914 0.019 0.000 3.211 84 V HA 0.669 4.790 4.120 0.000 0.000 0.319 84 V C -0.105 176.028 176.094 0.065 0.000 1.096 84 V CA -0.815 61.501 62.300 0.027 0.000 1.029 84 V CB 1.835 33.674 31.823 0.026 0.000 1.137 84 V HN 0.850 nan 8.190 nan 0.000 0.453 85 E N 1.559 121.786 120.200 0.045 0.000 2.331 85 E HA 0.501 4.852 4.350 0.000 0.000 0.243 85 E C -2.861 173.785 176.600 0.077 0.000 0.925 85 E CA -2.104 54.341 56.400 0.075 0.000 0.760 85 E CB 1.858 31.595 29.700 0.061 0.000 1.254 85 E HN 0.638 nan 8.360 nan 0.000 0.419 86 P HA 0.208 nan 4.420 nan 0.000 0.276 86 P C -1.393 175.994 177.300 0.145 0.000 1.230 86 P CA -0.299 62.841 63.100 0.066 0.000 0.776 86 P CB 0.836 32.576 31.700 0.067 0.000 0.888 87 K N 1.757 122.250 120.400 0.156 0.000 2.546 87 K HA 0.394 4.714 4.320 0.000 0.000 0.264 87 K C -0.652 176.048 176.600 0.165 0.000 0.937 87 K CA -0.924 55.478 56.287 0.193 0.000 0.833 87 K CB 1.617 34.227 32.500 0.183 0.000 1.378 87 K HN 0.177 nan 8.250 nan 0.000 0.432 88 R N 1.013 121.599 120.500 0.143 0.000 2.538 88 R HA 0.117 4.457 4.340 0.000 0.000 0.282 88 R C -0.193 176.195 176.300 0.147 0.000 1.009 88 R CA -0.133 56.045 56.100 0.129 0.000 1.063 88 R CB 0.118 30.482 30.300 0.107 0.000 0.945 88 R HN 0.749 nan 8.270 nan 0.000 0.414 89 A N 3.849 126.780 122.820 0.186 0.000 2.444 89 A HA 0.209 4.529 4.320 0.000 0.000 0.273 89 A C 0.330 178.007 177.584 0.155 0.000 1.136 89 A CA -0.450 51.730 52.037 0.238 0.000 0.799 89 A CB 0.290 19.477 19.000 0.312 0.000 1.081 89 A HN 0.460 nan 8.150 nan 0.000 0.509 90 V N 4.014 124.009 119.914 0.135 0.000 2.530 90 V HA 0.254 4.375 4.120 0.000 0.000 0.282 90 V C 1.159 177.319 176.094 0.110 0.000 1.048 90 V CA 0.179 62.549 62.300 0.116 0.000 0.997 90 V CB 1.143 33.060 31.823 0.157 0.000 0.987 90 V HN 1.113 nan 8.190 nan 0.000 0.477 91 S N 5.495 121.234 115.700 0.066 0.000 2.573 91 S HA 0.140 4.610 4.470 0.000 0.000 0.277 91 S C 1.150 175.777 174.600 0.044 0.000 1.346 91 S CA -0.170 58.054 58.200 0.041 0.000 1.034 91 S CB 0.448 63.658 63.200 0.018 0.000 0.879 91 S HN 0.651 nan 8.310 nan 0.000 0.528 92 R N 0.915 121.432 120.500 0.028 0.000 2.117 92 R HA -0.146 4.194 4.340 0.000 0.000 0.243 92 R C 2.416 178.725 176.300 0.015 0.000 1.143 92 R CA 1.869 57.988 56.100 0.031 0.000 0.968 92 R CB -0.402 29.907 30.300 0.015 0.000 0.863 92 R HN 0.905 nan 8.270 nan 0.000 0.444 93 E N 0.653 120.855 120.200 0.003 0.000 2.047 93 E HA -0.188 4.162 4.350 0.000 0.000 0.191 93 E C 0.960 177.547 176.600 -0.022 0.000 0.987 93 E CA 1.339 57.734 56.400 -0.009 0.000 0.799 93 E CB 0.118 29.812 29.700 -0.011 0.000 0.752 93 E HN 0.254 nan 8.360 nan 0.000 0.449 94 D N -0.143 120.245 120.400 -0.020 0.000 2.317 94 D HA -0.024 4.617 4.640 0.000 0.000 0.211 94 D C 1.737 177.982 176.300 -0.091 0.000 0.966 94 D CA 0.389 54.364 54.000 -0.042 0.000 0.876 94 D CB 0.039 40.825 40.800 -0.023 0.000 0.927 94 D HN 0.009 nan 8.370 nan 0.000 0.519 95 S N 0.500 116.161 115.700 -0.066 0.000 2.515 95 S HA -0.119 4.351 4.470 0.000 0.000 0.231 95 S C 1.767 176.257 174.600 -0.183 0.000 0.987 95 S CA 0.483 58.589 58.200 -0.158 0.000 0.936 95 S CB 0.118 63.385 63.200 0.111 0.000 0.766 95 S HN 0.135 nan 8.310 nan 0.000 0.528 96 Q N 1.120 120.861 119.800 -0.099 0.000 2.230 96 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 96 Q C 0.427 176.366 176.000 -0.102 0.000 0.963 96 Q CA 0.742 56.498 55.803 -0.079 0.000 0.866 96 Q CB 0.184 28.894 28.738 -0.047 0.000 0.931 96 Q HN 0.186 nan 8.270 nan 0.000 0.452 97 R N 1.100 121.526 120.500 -0.124 0.000 2.594 97 R HA 0.201 4.541 4.340 0.000 0.000 0.272 97 R C -2.269 173.946 176.300 -0.141 0.000 1.074 97 R CA -1.960 54.070 56.100 -0.117 0.000 1.105 97 R CB -0.781 29.457 30.300 -0.104 0.000 1.008 97 R HN 0.017 nan 8.270 nan 0.000 0.472 98 P HA 0.011 nan 4.420 nan 0.000 0.263 98 P C 0.298 177.529 177.300 -0.115 0.000 1.195 98 P CA 0.716 63.753 63.100 -0.105 0.000 0.762 98 P CB 0.407 32.055 31.700 -0.086 0.000 0.799 99 G N 3.428 112.156 108.800 -0.120 0.000 2.305 99 G HA2 -0.245 3.715 3.960 0.000 0.000 0.287 99 G HA3 -0.245 3.715 3.960 0.000 0.000 0.287 99 G C 1.003 175.822 174.900 -0.135 0.000 1.036 99 G CA 0.207 45.242 45.100 -0.108 0.000 0.887 99 G HN 0.670 nan 8.290 nan 0.000 0.505 100 A N -1.089 121.583 122.820 -0.246 0.000 2.119 100 A HA 0.241 4.561 4.320 0.000 0.000 0.216 100 A C 1.506 178.955 177.584 -0.225 0.000 1.152 100 A CA 1.673 53.546 52.037 -0.273 0.000 0.708 100 A CB -0.124 18.636 19.000 -0.400 0.000 0.805 100 A HN 0.768 nan 8.150 nan 0.000 0.460 101 H N -1.163 117.839 119.070 -0.113 0.000 2.549 101 H HA 0.387 4.943 4.556 0.000 0.000 0.279 101 H C -0.238 175.007 175.328 -0.139 0.000 1.018 101 H CA -0.730 55.221 56.048 -0.162 0.000 1.175 101 H CB 0.182 29.807 29.762 -0.228 0.000 1.485 101 H HN 0.301 nan 8.280 nan 0.000 0.543 102 L N 1.015 122.235 121.223 -0.005 0.000 2.464 102 L HA 0.113 4.453 4.340 0.000 0.000 0.264 102 L C 0.440 177.285 176.870 -0.041 0.000 1.199 102 L CA -0.016 54.808 54.840 -0.026 0.000 0.818 102 L CB 0.735 42.779 42.059 -0.025 0.000 1.102 102 L HN 0.072 nan 8.230 nan 0.000 0.473 103 T N 2.514 117.027 114.554 -0.069 0.000 2.891 103 T HA 0.441 4.791 4.350 0.000 0.000 0.315 103 T C -0.170 174.514 174.700 -0.026 0.000 1.054 103 T CA -0.444 61.585 62.100 -0.118 0.000 0.958 103 T CB 0.316 69.057 68.868 -0.211 0.000 1.008 103 T HN 0.410 nan 8.240 nan 0.000 0.521 104 V N 1.309 121.243 119.914 0.033 0.000 3.001 104 V HA 0.646 4.766 4.120 0.000 0.000 0.314 104 V C 0.281 176.444 176.094 0.115 0.000 1.099 104 V CA -1.131 61.207 62.300 0.063 0.000 0.989 104 V CB 2.429 34.282 31.823 0.050 0.000 1.040 104 V HN 0.550 nan 8.190 nan 0.000 0.434 105 K N 0.455 120.925 120.400 0.116 0.000 2.355 105 K HA 0.319 4.639 4.320 0.000 0.000 0.198 105 K C 0.411 177.129 176.600 0.197 0.000 1.039 105 K CA -0.019 56.363 56.287 0.159 0.000 1.075 105 K CB 0.570 33.154 32.500 0.140 0.000 0.870 105 K HN 0.698 nan 8.250 nan 0.000 0.540 106 K N 2.060 122.548 120.400 0.145 0.000 2.207 106 K HA 0.377 4.697 4.320 0.000 0.000 0.255 106 K C -0.974 175.738 176.600 0.186 0.000 0.941 106 K CA -0.700 55.684 56.287 0.161 0.000 0.825 106 K CB 1.152 33.709 32.500 0.095 0.000 1.119 106 K HN 0.017 nan 8.250 nan 0.000 0.430 107 I N 0.251 120.943 120.570 0.205 0.000 2.646 107 I HA 0.497 4.667 4.170 0.000 0.000 0.299 107 I C -0.983 175.285 176.117 0.253 0.000 1.036 107 I CA -1.147 60.259 61.300 0.177 0.000 1.074 107 I CB 1.516 39.532 38.000 0.025 0.000 1.258 107 I HN 0.533 nan 8.210 nan 0.000 0.430 108 F N 5.797 125.800 119.950 0.090 0.000 2.411 108 F HA 0.641 5.168 4.527 -0.001 0.000 0.350 108 F C -0.803 174.937 175.800 -0.101 0.000 1.114 108 F CA -0.459 57.498 58.000 -0.072 0.000 1.135 108 F CB 1.343 40.329 39.000 -0.024 0.000 1.120 108 F HN 0.253 nan 8.300 nan 0.000 0.495 109 V N 6.622 126.115 119.914 -0.701 0.000 2.304 109 V HA 0.538 4.658 4.120 0.000 0.000 0.278 109 V C 0.379 176.096 176.094 -0.627 0.000 1.018 109 V CA -0.541 61.513 62.300 -0.411 0.000 0.814 109 V CB 0.730 32.436 31.823 -0.195 0.000 1.021 109 V HN 0.990 nan 8.190 nan 0.000 0.440 110 G N 2.066 110.619 108.800 -0.413 0.000 2.400 110 G HA2 0.581 4.541 3.960 0.000 0.000 0.333 110 G HA3 0.581 4.541 3.960 0.000 0.000 0.333 110 G C 0.634 175.520 174.900 -0.023 0.000 1.143 110 G CA -0.142 44.823 45.100 -0.225 0.000 0.914 110 G HN 1.547 nan 8.290 nan 0.000 0.480 111 G N 0.218 109.020 108.800 0.003 0.000 2.203 111 G HA2 -0.157 3.804 3.960 0.000 0.000 0.231 111 G HA3 -0.157 3.804 3.960 0.000 0.000 0.231 111 G C 0.262 175.152 174.900 -0.018 0.000 1.058 111 G CA 0.154 45.261 45.100 0.011 0.000 0.781 111 G HN 1.501 nan 8.290 nan 0.000 0.496 112 I N -2.289 118.259 120.570 -0.036 0.000 2.440 112 I HA 0.624 4.794 4.170 0.000 0.000 0.294 112 I C 0.661 176.744 176.117 -0.056 0.000 0.995 112 I CA -1.223 60.046 61.300 -0.052 0.000 1.306 112 I CB 0.914 38.873 38.000 -0.068 0.000 1.407 112 I HN -0.082 nan 8.210 nan 0.000 0.501 113 K N 3.829 124.190 120.400 -0.066 0.000 2.380 113 K HA 0.037 4.358 4.320 0.000 0.000 0.267 113 K C 0.909 177.475 176.600 -0.058 0.000 0.990 113 K CA -0.403 55.845 56.287 -0.066 0.000 0.946 113 K CB 0.722 33.181 32.500 -0.069 0.000 0.937 113 K HN 0.601 nan 8.250 nan 0.000 0.491 114 E N 1.908 122.082 120.200 -0.043 0.000 2.070 114 E HA -0.224 4.126 4.350 0.000 0.000 0.197 114 E C 1.112 177.698 176.600 -0.023 0.000 1.004 114 E CA 1.684 58.064 56.400 -0.032 0.000 0.805 114 E CB -0.234 29.453 29.700 -0.022 0.000 0.744 114 E HN 0.692 nan 8.360 nan 0.000 0.451 115 D N 0.869 121.260 120.400 -0.015 0.000 2.338 115 D HA -0.051 4.589 4.640 0.000 0.000 0.239 115 D C -0.085 176.238 176.300 0.039 0.000 1.095 115 D CA 0.119 54.130 54.000 0.018 0.000 0.888 115 D CB -0.743 40.077 40.800 0.033 0.000 0.899 115 D HN -0.196 nan 8.370 nan 0.000 0.525 116 T N 1.196 115.743 114.554 -0.012 0.000 2.888 116 T HA 0.162 4.513 4.350 0.000 0.000 0.301 116 T C 0.210 174.986 174.700 0.126 0.000 1.001 116 T CA 0.072 62.183 62.100 0.019 0.000 1.147 116 T CB 0.917 69.751 68.868 -0.058 0.000 0.931 116 T HN 0.191 nan 8.240 nan 0.000 0.541 117 E N 1.851 122.213 120.200 0.270 0.000 2.320 117 E HA 0.254 4.604 4.350 0.000 0.000 0.264 117 E C 0.748 177.274 176.600 -0.122 0.000 0.923 117 E CA -0.846 55.551 56.400 -0.005 0.000 0.796 117 E CB 1.626 31.305 29.700 -0.035 0.000 1.262 117 E HN 0.582 nan 8.360 nan 0.000 0.428 118 E N 0.640 120.813 120.200 -0.045 0.000 2.147 118 E HA -0.276 4.075 4.350 0.000 0.000 0.199 118 E C 1.818 178.406 176.600 -0.021 0.000 1.005 118 E CA 1.545 57.937 56.400 -0.014 0.000 0.810 118 E CB -0.188 29.522 29.700 0.016 0.000 0.736 118 E HN 0.550 nan 8.360 nan 0.000 0.460 119 H N -0.725 118.301 119.070 -0.074 0.000 2.456 119 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 119 H C 1.558 176.855 175.328 -0.050 0.000 1.079 119 H CA 1.198 57.193 56.048 -0.089 0.000 1.322 119 H CB -0.313 29.352 29.762 -0.162 0.000 1.388 119 H HN 0.301 nan 8.280 nan 0.000 0.538 120 H N 1.158 119.970 119.070 -0.430 0.000 2.321 120 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 120 H C 2.727 178.049 175.328 -0.009 0.000 1.087 120 H CA 1.272 57.185 56.048 -0.225 0.000 1.319 120 H CB 0.006 29.605 29.762 -0.273 0.000 1.379 120 H HN 0.338 nan 8.280 nan 0.000 0.501 121 L N 0.145 121.470 121.223 0.170 0.000 2.056 121 L HA -0.132 4.208 4.340 0.000 0.000 0.207 121 L C 2.842 179.912 176.870 0.334 0.000 1.078 121 L CA 0.954 55.977 54.840 0.304 0.000 0.749 121 L CB -0.280 41.942 42.059 0.272 0.000 0.901 121 L HN 0.121 nan 8.230 nan 0.000 0.433 122 R N 0.058 120.680 120.500 0.204 0.000 2.073 122 R HA -0.158 4.183 4.340 0.000 0.000 0.234 122 R C 1.769 178.170 176.300 0.168 0.000 1.134 122 R CA 1.549 57.755 56.100 0.177 0.000 0.952 122 R CB -0.406 29.963 30.300 0.115 0.000 0.850 122 R HN 0.295 nan 8.270 nan 0.000 0.433 123 D N -0.772 119.721 120.400 0.154 0.000 2.351 123 D HA -0.164 4.476 4.640 0.000 0.000 0.216 123 D C 1.172 177.554 176.300 0.137 0.000 0.968 123 D CA 1.031 55.113 54.000 0.136 0.000 0.899 123 D CB 0.037 40.926 40.800 0.149 0.000 0.907 123 D HN 0.287 nan 8.370 nan 0.000 0.514 124 Y N -1.039 119.263 120.300 0.003 0.000 2.506 124 Y HA 0.084 4.634 4.550 -0.000 0.000 0.287 124 Y C 1.577 177.451 175.900 -0.043 0.000 1.147 124 Y CA 0.525 58.557 58.100 -0.113 0.000 1.241 124 Y CB -0.200 38.033 38.460 -0.378 0.000 1.279 124 Y HN -0.221 nan 8.280 nan 0.000 0.527 125 F N 1.189 121.232 119.950 0.155 0.000 2.367 125 F HA 0.003 4.531 4.527 0.001 0.000 0.298 125 F C 2.174 178.155 175.800 0.301 0.000 1.094 125 F CA 1.241 59.363 58.000 0.204 0.000 1.409 125 F CB -0.538 38.631 39.000 0.281 0.000 1.064 125 F HN 0.088 nan 8.300 nan 0.000 0.528 126 E N 0.126 120.522 120.200 0.326 0.000 2.219 126 E HA -0.260 4.090 4.350 0.000 0.000 0.198 126 E C 1.895 178.614 176.600 0.198 0.000 0.998 126 E CA 1.190 57.735 56.400 0.241 0.000 0.818 126 E CB -0.156 29.625 29.700 0.135 0.000 0.741 126 E HN 0.399 nan 8.360 nan 0.000 0.477 127 Q N -0.710 119.160 119.800 0.117 0.000 2.364 127 Q HA -0.145 4.195 4.340 0.000 0.000 0.209 127 Q C 1.112 177.038 176.000 -0.122 0.000 0.977 127 Q CA 1.159 56.930 55.803 -0.054 0.000 0.885 127 Q CB -0.470 28.139 28.738 -0.215 0.000 0.941 127 Q HN 0.501 nan 8.270 nan 0.000 0.464 128 Y N -0.645 119.688 120.300 0.054 0.000 2.510 128 Y HA 0.423 4.973 4.550 0.000 0.000 0.273 128 Y C 1.251 177.173 175.900 0.036 0.000 1.119 128 Y CA 0.517 58.628 58.100 0.018 0.000 1.286 128 Y CB 0.700 39.140 38.460 -0.033 0.000 1.061 128 Y HN 0.116 nan 8.280 nan 0.000 0.542 129 G N -0.433 108.566 108.800 0.332 0.000 2.320 129 G HA2 0.230 4.191 3.960 0.000 0.000 0.297 129 G HA3 0.230 4.191 3.960 0.000 0.000 0.297 129 G C -1.849 173.269 174.900 0.364 0.000 1.344 129 G CA -1.367 43.913 45.100 0.300 0.000 0.851 129 G HN -0.136 nan 8.290 nan 0.000 0.567 130 K N 0.606 121.160 120.400 0.256 0.000 2.383 130 K HA 0.480 4.800 4.320 0.000 0.000 0.286 130 K C 0.132 176.790 176.600 0.096 0.000 1.051 130 K CA -0.219 56.158 56.287 0.150 0.000 0.974 130 K CB -0.029 32.528 32.500 0.095 0.000 0.968 130 K HN 0.364 nan 8.250 nan 0.000 0.475 131 I N 5.092 125.632 120.570 -0.050 0.000 2.371 131 I HA 0.092 4.263 4.170 0.000 0.000 0.290 131 I C 1.046 177.074 176.117 -0.149 0.000 1.028 131 I CA -0.251 60.886 61.300 -0.272 0.000 1.345 131 I CB 1.396 39.223 38.000 -0.287 0.000 1.407 131 I HN 0.711 nan 8.210 nan 0.000 0.501 132 E N 4.794 124.899 120.200 -0.158 0.000 2.290 132 E HA 0.189 4.540 4.350 0.000 0.000 0.197 132 E C -0.236 176.314 176.600 -0.083 0.000 0.948 132 E CA 0.653 57.005 56.400 -0.080 0.000 0.895 132 E CB 0.951 30.627 29.700 -0.040 0.000 0.865 132 E HN 0.374 nan 8.360 nan 0.000 0.486 133 V N 1.406 121.247 119.914 -0.121 0.000 2.932 133 V HA 0.436 4.557 4.120 0.000 0.000 0.307 133 V C -0.654 175.375 176.094 -0.108 0.000 1.147 133 V CA -0.676 61.571 62.300 -0.088 0.000 0.951 133 V CB 2.752 34.541 31.823 -0.056 0.000 1.031 133 V HN -0.030 nan 8.190 nan 0.000 0.426 134 I N 2.729 123.258 120.570 -0.067 0.000 2.569 134 I HA 0.566 4.736 4.170 0.000 0.000 0.290 134 I C -0.862 175.241 176.117 -0.023 0.000 1.088 134 I CA -0.403 60.862 61.300 -0.058 0.000 1.047 134 I CB 2.452 40.421 38.000 -0.051 0.000 1.237 134 I HN 0.679 nan 8.210 nan 0.000 0.421 135 E N 6.996 127.194 120.200 -0.003 0.000 2.283 135 E HA 0.468 4.818 4.350 0.000 0.000 0.258 135 E C -1.118 175.455 176.600 -0.045 0.000 0.893 135 E CA -0.453 55.952 56.400 0.008 0.000 0.798 135 E CB 2.730 32.476 29.700 0.078 0.000 1.242 135 E HN 0.449 nan 8.360 nan 0.000 0.414 136 I N 4.117 124.634 120.570 -0.088 0.000 2.297 136 I HA 0.191 4.361 4.170 0.000 0.000 0.291 136 I C 0.004 175.989 176.117 -0.220 0.000 1.033 136 I CA -0.693 60.507 61.300 -0.167 0.000 1.253 136 I CB 0.448 38.379 38.000 -0.114 0.000 1.396 136 I HN 0.369 nan 8.210 nan 0.000 0.476 137 M N 5.774 125.122 119.600 -0.420 0.000 2.238 137 M HA 0.246 4.726 4.480 0.000 0.000 0.347 137 M C 0.391 176.487 176.300 -0.339 0.000 1.173 137 M CA 0.089 55.115 55.300 -0.456 0.000 1.147 137 M CB 0.256 32.289 32.600 -0.946 0.000 1.547 137 M HN 0.597 nan 8.290 nan 0.000 0.455 138 T N -1.879 112.571 114.554 -0.175 0.000 2.887 138 T HA 0.470 4.820 4.350 0.000 0.000 0.292 138 T C -0.644 174.035 174.700 -0.035 0.000 1.087 138 T CA -1.075 60.968 62.100 -0.095 0.000 1.009 138 T CB 2.315 71.147 68.868 -0.060 0.000 1.203 138 T HN 0.593 nan 8.240 nan 0.000 0.518 139 D N 0.336 120.732 120.400 -0.007 0.000 2.302 139 D HA 0.153 4.793 4.640 0.000 0.000 0.248 139 D C -0.187 176.124 176.300 0.018 0.000 1.094 139 D CA -0.457 53.556 54.000 0.022 0.000 0.897 139 D CB 0.926 41.742 40.800 0.028 0.000 1.200 139 D HN 0.417 nan 8.370 nan 0.000 0.429 140 R N 1.694 122.211 120.500 0.028 0.000 2.421 140 R HA 0.315 4.655 4.340 0.000 0.000 0.305 140 R C 1.311 177.621 176.300 0.017 0.000 1.039 140 R CA 0.358 56.471 56.100 0.022 0.000 1.003 140 R CB 0.417 30.734 30.300 0.029 0.000 0.959 140 R HN 0.737 nan 8.270 nan 0.000 0.427 141 G N 1.282 110.089 108.800 0.012 0.000 2.435 141 G HA2 -0.423 3.537 3.960 0.000 0.000 0.245 141 G HA3 -0.423 3.537 3.960 0.000 0.000 0.245 141 G C 1.050 175.955 174.900 0.009 0.000 1.073 141 G CA 0.920 46.026 45.100 0.010 0.000 0.638 141 G HN 0.578 nan 8.290 nan 0.000 0.521 142 S N 0.140 115.846 115.700 0.010 0.000 2.388 142 S HA 0.337 4.808 4.470 0.000 0.000 0.223 142 S C 2.391 176.993 174.600 0.004 0.000 1.034 142 S CA 2.129 60.334 58.200 0.009 0.000 0.963 142 S CB -0.499 62.708 63.200 0.013 0.000 0.827 142 S HN 2.448 nan 8.310 nan 0.000 0.481 143 G N 0.936 109.737 108.800 0.002 0.000 2.205 143 G HA2 -0.202 3.758 3.960 0.000 0.000 0.261 143 G HA3 -0.202 3.758 3.960 0.000 0.000 0.261 143 G C 0.050 174.945 174.900 -0.009 0.000 0.980 143 G CA 0.325 45.423 45.100 -0.005 0.000 0.632 143 G HN 0.484 nan 8.290 nan 0.000 0.533 144 K N 0.735 121.133 120.400 -0.004 0.000 2.436 144 K HA 0.275 4.595 4.320 0.000 0.000 0.275 144 K C 0.660 177.249 176.600 -0.018 0.000 0.999 144 K CA -0.072 56.212 56.287 -0.005 0.000 0.980 144 K CB 0.736 33.240 32.500 0.005 0.000 0.919 144 K HN 0.175 nan 8.250 nan 0.000 0.484 145 K N 2.015 122.399 120.400 -0.027 0.000 2.350 145 K HA 0.038 4.358 4.320 0.000 0.000 0.279 145 K C 1.051 177.628 176.600 -0.038 0.000 1.027 145 K CA 0.422 56.677 56.287 -0.053 0.000 0.969 145 K CB 0.451 32.922 32.500 -0.049 0.000 0.954 145 K HN 0.368 nan 8.250 nan 0.000 0.474 146 R N 1.443 121.896 120.500 -0.079 0.000 2.362 146 R HA 0.146 4.487 4.340 0.000 0.000 0.227 146 R C 0.494 176.863 176.300 0.116 0.000 0.905 146 R CA 0.485 56.601 56.100 0.027 0.000 1.067 146 R CB 0.489 30.833 30.300 0.073 0.000 1.078 146 R HN 0.946 nan 8.270 nan 0.000 0.516 147 G N 1.751 110.549 108.800 -0.003 0.000 2.136 147 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 147 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 147 G C -0.114 174.837 174.900 0.085 0.000 0.989 147 G CA 0.480 45.605 45.100 0.041 0.000 0.682 147 G HN 0.417 nan 8.290 nan 0.000 0.522 148 F N -2.262 117.568 119.950 -0.200 0.000 2.693 148 F HA 0.878 5.405 4.527 -0.001 0.000 0.309 148 F C -0.413 175.125 175.800 -0.436 0.000 1.129 148 F CA -1.068 56.681 58.000 -0.419 0.000 0.948 148 F CB 0.870 39.517 39.000 -0.589 0.000 1.315 148 F HN 0.885 nan 8.300 nan 0.000 0.447 149 A N 1.380 123.898 122.820 -0.503 0.000 2.566 149 A HA 0.875 5.195 4.320 0.000 0.000 0.292 149 A C -2.315 174.936 177.584 -0.553 0.000 1.112 149 A CA -0.747 51.016 52.037 -0.457 0.000 0.707 149 A CB 1.412 20.264 19.000 -0.247 0.000 1.302 149 A HN 0.684 nan 8.150 nan 0.000 0.409 150 F N 0.185 120.081 119.950 -0.089 0.000 2.507 150 F HA 0.605 5.133 4.527 0.001 0.000 0.325 150 F C -0.111 175.615 175.800 -0.125 0.000 1.116 150 F CA -0.584 57.384 58.000 -0.053 0.000 0.930 150 F CB 2.441 41.457 39.000 0.027 0.000 1.146 150 F HN 0.286 nan 8.300 nan 0.000 0.447 151 V N 2.328 122.245 119.914 0.005 0.000 2.540 151 V HA 0.547 4.667 4.120 0.000 0.000 0.302 151 V C -0.480 175.530 176.094 -0.139 0.000 1.035 151 V CA -0.651 61.534 62.300 -0.191 0.000 0.873 151 V CB 2.136 33.670 31.823 -0.481 0.000 0.992 151 V HN 0.781 nan 8.190 nan 0.000 0.428 152 T N 5.366 119.797 114.554 -0.204 0.000 2.797 152 T HA 0.704 5.054 4.350 0.000 0.000 0.279 152 T C -0.620 173.938 174.700 -0.237 0.000 0.991 152 T CA -0.107 61.937 62.100 -0.093 0.000 0.979 152 T CB 0.853 69.700 68.868 -0.036 0.000 0.943 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 0.729 120.673 119.950 -0.011 0.000 2.525 153 F HA 0.404 4.932 4.527 0.001 0.000 0.346 153 F C 1.658 177.465 175.800 0.012 0.000 1.072 153 F CA -1.083 56.919 58.000 0.003 0.000 1.033 153 F CB 0.785 39.789 39.000 0.007 0.000 1.324 153 F HN 0.497 nan 8.300 nan 0.000 0.491 154 D N -0.679 119.859 120.400 0.230 0.000 2.354 154 D HA -0.037 4.603 4.640 0.000 0.000 0.209 154 D C -0.698 175.665 176.300 0.105 0.000 1.015 154 D CA 0.792 54.868 54.000 0.127 0.000 0.867 154 D CB 0.299 41.154 40.800 0.091 0.000 0.933 154 D HN 0.337 nan 8.370 nan 0.000 0.520 155 D N -1.098 119.368 120.400 0.109 0.000 2.896 155 D HA 0.014 4.655 4.640 0.000 0.000 0.241 155 D C 0.961 177.233 176.300 -0.046 0.000 1.188 155 D CA -0.510 53.489 54.000 -0.001 0.000 0.879 155 D CB 1.181 41.945 40.800 -0.060 0.000 1.553 155 D HN 0.050 nan 8.370 nan 0.000 0.515 156 H N 1.870 120.961 119.070 0.035 0.000 2.489 156 H HA -0.037 4.519 4.556 -0.000 0.000 0.293 156 H C 0.980 176.297 175.328 -0.018 0.000 1.066 156 H CA 1.792 57.849 56.048 0.015 0.000 1.305 156 H CB 0.129 29.905 29.762 0.023 0.000 1.386 156 H HN 0.323 nan 8.280 nan 0.000 0.551 157 D N 0.072 120.051 120.400 -0.701 0.000 2.219 157 D HA -0.100 4.540 4.640 0.000 0.000 0.205 157 D C 1.885 178.074 176.300 -0.184 0.000 0.970 157 D CA 1.155 54.934 54.000 -0.368 0.000 0.851 157 D CB -0.077 40.503 40.800 -0.367 0.000 0.943 157 D HN 0.402 nan 8.370 nan 0.000 0.488 158 S N -1.022 114.537 115.700 -0.235 0.000 2.382 158 S HA -0.114 4.357 4.470 0.000 0.000 0.228 158 S C 2.091 176.406 174.600 -0.474 0.000 1.027 158 S CA 0.729 58.725 58.200 -0.340 0.000 0.991 158 S CB -0.126 62.753 63.200 -0.534 0.000 0.823 158 S HN 0.164 nan 8.310 nan 0.000 0.469 159 V N 2.455 122.132 119.914 -0.395 0.000 2.307 159 V HA -0.150 3.970 4.120 0.000 0.000 0.245 159 V C 2.025 178.055 176.094 -0.106 0.000 1.045 159 V CA 1.674 63.814 62.300 -0.267 0.000 1.024 159 V CB -0.621 31.156 31.823 -0.077 0.000 0.651 159 V HN 0.421 nan 8.190 nan 0.000 0.449 160 D N 0.178 120.566 120.400 -0.020 0.000 2.144 160 D HA -0.158 4.482 4.640 0.000 0.000 0.199 160 D C 2.156 178.484 176.300 0.045 0.000 0.984 160 D CA 1.096 55.122 54.000 0.043 0.000 0.834 160 D CB -0.229 40.635 40.800 0.106 0.000 0.955 160 D HN 0.436 nan 8.370 nan 0.000 0.465 161 K N 0.289 120.713 120.400 0.040 0.000 2.209 161 K HA -0.066 4.254 4.320 0.000 0.000 0.204 161 K C 2.243 178.949 176.600 0.177 0.000 1.048 161 K CA 0.565 56.925 56.287 0.122 0.000 0.940 161 K CB 0.130 32.730 32.500 0.167 0.000 0.729 161 K HN 0.216 nan 8.250 nan 0.000 0.451 162 I N 0.536 121.122 120.570 0.027 0.000 2.270 162 I HA -0.214 3.956 4.170 0.000 0.000 0.239 162 I C 2.329 178.506 176.117 0.100 0.000 1.080 162 I CA 0.723 61.983 61.300 -0.066 0.000 1.383 162 I CB -0.371 37.422 38.000 -0.345 0.000 1.097 162 I HN -0.058 nan 8.210 nan 0.000 0.420 163 V N 0.849 120.789 119.914 0.043 0.000 2.469 163 V HA -0.237 3.883 4.120 0.000 0.000 0.251 163 V C 2.295 178.461 176.094 0.121 0.000 1.064 163 V CA 1.920 64.275 62.300 0.091 0.000 1.066 163 V CB -1.353 30.498 31.823 0.045 0.000 0.667 163 V HN 0.555 nan 8.190 nan 0.000 0.461 164 I N -2.203 118.431 120.570 0.107 0.000 2.756 164 I HA -0.018 4.153 4.170 0.000 0.000 0.262 164 I C 1.290 177.455 176.117 0.081 0.000 1.225 164 I CA 0.705 62.057 61.300 0.087 0.000 1.472 164 I CB -0.560 37.491 38.000 0.086 0.000 1.094 164 I HN 0.312 nan 8.210 nan 0.000 0.454 165 Q N 2.126 122.009 119.800 0.137 0.000 2.312 165 Q HA 0.150 4.491 4.340 0.000 0.000 0.236 165 Q C 0.624 176.572 176.000 -0.086 0.000 0.965 165 Q CA 0.105 55.938 55.803 0.050 0.000 0.894 165 Q CB 2.013 30.826 28.738 0.125 0.000 1.225 165 Q HN 0.322 nan 8.270 nan 0.000 0.478 166 K N 0.616 120.843 120.400 -0.288 0.000 2.168 166 K HA 0.034 4.354 4.320 0.000 0.000 0.201 166 K C -0.270 175.947 176.600 -0.638 0.000 1.049 166 K CA 0.711 56.704 56.287 -0.491 0.000 0.974 166 K CB 0.458 32.511 32.500 -0.744 0.000 0.792 166 K HN 0.363 nan 8.250 nan 0.000 0.463 167 Y N 0.283 120.391 120.300 -0.321 0.000 2.420 167 Y HA 0.373 4.923 4.550 -0.000 0.000 0.334 167 Y C -0.428 175.091 175.900 -0.636 0.000 1.094 167 Y CA -0.995 56.906 58.100 -0.332 0.000 1.126 167 Y CB 1.533 39.900 38.460 -0.155 0.000 1.217 167 Y HN 0.019 nan 8.280 nan 0.000 0.462 168 H N 0.947 120.048 119.070 0.051 0.000 3.096 168 H HA 0.261 4.818 4.556 0.001 0.000 0.335 168 H C -1.138 173.863 175.328 -0.544 0.000 0.990 168 H CA -0.716 55.124 56.048 -0.346 0.000 1.393 168 H CB 1.698 31.302 29.762 -0.264 0.000 1.742 168 H HN 0.512 nan 8.280 nan 0.000 0.501 169 T N 3.595 117.757 114.554 -0.654 0.000 2.733 169 T HA 0.393 4.743 4.350 0.000 0.000 0.294 169 T C 0.374 174.780 174.700 -0.491 0.000 0.956 169 T CA -0.487 61.364 62.100 -0.415 0.000 0.987 169 T CB 0.808 69.555 68.868 -0.203 0.000 0.920 169 T HN 0.176 nan 8.240 nan 0.000 0.470 170 V N 4.173 123.906 119.914 -0.301 0.000 2.709 170 V HA 0.460 4.580 4.120 0.000 0.000 0.308 170 V C 0.505 176.508 176.094 -0.151 0.000 1.062 170 V CA -1.066 61.118 62.300 -0.193 0.000 0.901 170 V CB 1.670 33.408 31.823 -0.141 0.000 1.003 170 V HN 0.955 nan 8.190 nan 0.000 0.425 171 N N 3.340 121.937 118.700 -0.172 0.000 2.725 171 N HA -0.209 4.531 4.740 0.000 0.000 0.251 171 N C 1.059 176.436 175.510 -0.221 0.000 1.031 171 N CA 1.881 54.702 53.050 -0.382 0.000 0.720 171 N CB -1.036 37.087 38.487 -0.607 0.000 0.930 171 N HN 1.769 nan 8.380 nan 0.000 0.543 172 G N -1.457 107.224 108.800 -0.198 0.000 2.212 172 G HA2 -0.310 3.650 3.960 0.000 0.000 0.266 172 G HA3 -0.310 3.650 3.960 0.000 0.000 0.266 172 G C -0.085 174.447 174.900 -0.612 0.000 0.978 172 G CA 0.875 45.770 45.100 -0.341 0.000 0.632 172 G HN 0.794 nan 8.290 nan 0.000 0.537 173 H N -0.353 118.647 119.070 -0.117 0.000 2.928 173 H HA 0.328 4.884 4.556 0.000 0.000 0.371 173 H C -0.163 175.096 175.328 -0.116 0.000 1.186 173 H CA -0.689 55.295 56.048 -0.106 0.000 1.134 173 H CB 1.159 30.867 29.762 -0.090 0.000 1.824 173 H HN 0.213 nan 8.280 nan 0.000 0.554 174 N N 1.135 119.853 118.700 0.030 0.000 2.441 174 N HA 0.077 4.818 4.740 0.000 0.000 0.251 174 N C -0.348 175.178 175.510 0.027 0.000 1.242 174 N CA 0.313 53.360 53.050 -0.004 0.000 0.898 174 N CB 0.679 39.166 38.487 -0.001 0.000 1.100 174 N HN 0.598 nan 8.380 nan 0.000 0.443 175 C N 0.869 120.190 119.300 0.036 0.000 3.080 175 C HA 0.553 5.013 4.460 0.000 0.000 0.307 175 C C -0.142 174.926 174.990 0.130 0.000 1.311 175 C CA -1.081 57.971 59.018 0.056 0.000 1.533 175 C CB 1.042 28.792 27.740 0.016 0.000 1.970 175 C HN 0.770 nan 8.230 nan 0.000 0.467 176 E N 0.808 121.082 120.200 0.124 0.000 2.197 176 E HA 0.642 4.992 4.350 0.000 0.000 0.281 176 E C -1.248 175.454 176.600 0.171 0.000 0.995 176 E CA -0.381 56.121 56.400 0.170 0.000 0.808 176 E CB 1.388 31.182 29.700 0.157 0.000 1.093 176 E HN 0.644 nan 8.360 nan 0.000 0.394 177 V N 5.135 125.162 119.914 0.188 0.000 2.487 177 V HA 0.546 4.666 4.120 0.000 0.000 0.298 177 V C -0.353 175.818 176.094 0.129 0.000 1.028 177 V CA -0.743 61.626 62.300 0.115 0.000 0.860 177 V CB 1.639 33.424 31.823 -0.063 0.000 0.991 177 V HN 0.719 nan 8.190 nan 0.000 0.427 178 R N 2.233 122.836 120.500 0.172 0.000 2.836 178 R HA 0.570 4.910 4.340 0.000 0.000 0.269 178 R C -0.830 175.546 176.300 0.126 0.000 1.010 178 R CA -1.031 55.142 56.100 0.122 0.000 0.930 178 R CB 1.868 32.221 30.300 0.089 0.000 1.218 178 R HN 0.553 nan 8.270 nan 0.000 0.473 179 K N 0.931 121.374 120.400 0.073 0.000 2.436 179 K HA 0.254 4.575 4.320 0.000 0.000 0.275 179 K C -0.252 176.417 176.600 0.114 0.000 0.999 179 K CA -0.009 56.325 56.287 0.078 0.000 0.980 179 K CB 0.748 33.268 32.500 0.033 0.000 0.919 179 K HN 0.613 nan 8.250 nan 0.000 0.484 180 A N 4.051 126.969 122.820 0.165 0.000 2.409 180 A HA 0.279 4.599 4.320 0.000 0.000 0.262 180 A C -0.255 177.379 177.584 0.083 0.000 1.113 180 A CA -0.354 51.813 52.037 0.216 0.000 0.790 180 A CB 0.043 19.194 19.000 0.253 0.000 1.046 180 A HN 0.626 nan 8.150 nan 0.000 0.496 181 L N 2.569 123.823 121.223 0.051 0.000 2.334 181 L HA 0.408 4.748 4.340 0.000 0.000 0.276 181 L C 1.031 177.891 176.870 -0.018 0.000 1.014 181 L CA -0.594 54.241 54.840 -0.008 0.000 0.815 181 L CB 1.997 44.030 42.059 -0.044 0.000 1.268 181 L HN 0.932 nan 8.230 nan 0.000 0.428 182 S N 1.680 117.360 115.700 -0.033 0.000 2.596 182 S HA 0.035 4.505 4.470 0.000 0.000 0.260 182 S C 1.081 175.659 174.600 -0.036 0.000 1.336 182 S CA -0.211 57.963 58.200 -0.044 0.000 0.993 182 S CB 0.856 64.031 63.200 -0.040 0.000 0.923 182 S HN 0.779 nan 8.310 nan 0.000 0.567 183 K N 0.641 121.021 120.400 -0.033 0.000 2.074 183 K HA -0.237 4.083 4.320 0.000 0.000 0.209 183 K C 2.183 178.769 176.600 -0.024 0.000 1.048 183 K CA 1.993 58.267 56.287 -0.021 0.000 0.926 183 K CB -0.337 32.154 32.500 -0.014 0.000 0.713 183 K HN 0.778 nan 8.250 nan 0.000 0.444 184 Q N -0.017 119.768 119.800 -0.025 0.000 2.137 184 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 184 Q C 1.933 177.915 176.000 -0.030 0.000 0.960 184 Q CA 1.315 57.103 55.803 -0.025 0.000 0.847 184 Q CB 0.155 28.880 28.738 -0.022 0.000 0.915 184 Q HN 0.437 nan 8.270 nan 0.000 0.448 185 E N 0.111 120.291 120.200 -0.033 0.000 2.051 185 E HA -0.191 4.160 4.350 0.000 0.000 0.192 185 E C 2.020 178.591 176.600 -0.048 0.000 0.991 185 E CA 0.906 57.283 56.400 -0.039 0.000 0.799 185 E CB 0.012 29.689 29.700 -0.039 0.000 0.748 185 E HN 0.275 nan 8.360 nan 0.000 0.449 186 M N 0.554 120.123 119.600 -0.052 0.000 2.115 186 M HA -0.199 4.281 4.480 0.000 0.000 0.258 186 M C 2.555 178.820 176.300 -0.059 0.000 1.071 186 M CA 1.712 56.972 55.300 -0.068 0.000 1.100 186 M CB -1.265 31.292 32.600 -0.071 0.000 1.292 186 M HN 0.151 nan 8.290 nan 0.000 0.415 187 A N -1.028 121.765 122.820 -0.045 0.000 1.948 187 A HA -0.164 4.156 4.320 0.000 0.000 0.220 187 A C 2.432 179.994 177.584 -0.036 0.000 1.177 187 A CA 2.311 54.326 52.037 -0.038 0.000 0.636 187 A CB -0.915 18.068 19.000 -0.028 0.000 0.815 187 A HN 0.545 nan 8.150 nan 0.000 0.449 188 S N -1.238 114.440 115.700 -0.036 0.000 2.522 188 S HA 0.232 4.702 4.470 0.000 0.000 0.227 188 S C 1.726 176.302 174.600 -0.039 0.000 0.986 188 S CA 0.980 59.160 58.200 -0.034 0.000 0.929 188 S CB -0.296 62.886 63.200 -0.031 0.000 0.769 188 S HN 0.745 nan 8.310 nan 0.000 0.529 189 A N 0.704 123.495 122.820 -0.048 0.000 2.147 189 A HA 0.349 4.669 4.320 0.000 0.000 0.211 189 A C 1.302 178.853 177.584 -0.054 0.000 1.160 189 A CA 0.498 52.502 52.037 -0.055 0.000 0.781 189 A CB -0.206 18.752 19.000 -0.069 0.000 0.842 189 A HN 0.586 nan 8.150 nan 0.000 0.475 190 S N 0.000 115.669 115.700 -0.051 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 190 S CB 0.000 63.170 63.200 -0.051 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517