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 1u1l_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 0.000 176.617 176.600 0.028 0.000 0.988 8 K CA 0.000 56.304 56.287 0.028 0.000 0.838 8 K CB 0.000 32.515 32.500 0.025 0.000 1.064 9 E N 1.976 122.196 120.200 0.034 0.000 2.254 9 E HA 0.544 4.895 4.350 0.001 0.000 0.261 9 E C -2.432 174.188 176.600 0.033 0.000 1.051 9 E CA -2.201 54.219 56.400 0.034 0.000 0.902 9 E CB 0.344 30.068 29.700 0.040 0.000 1.168 9 E HN 0.069 nan 8.360 nan 0.000 0.423 10 P HA -0.064 nan 4.420 nan 0.000 0.264 10 P C 0.737 178.053 177.300 0.026 0.000 1.183 10 P CA 0.171 63.286 63.100 0.024 0.000 0.763 10 P CB 0.543 32.256 31.700 0.022 0.000 0.807 11 E N 2.736 122.946 120.200 0.017 0.000 2.070 11 E HA -0.334 4.016 4.350 0.001 0.000 0.197 11 E C 1.516 178.125 176.600 0.016 0.000 1.004 11 E CA 1.778 58.186 56.400 0.013 0.000 0.805 11 E CB -0.019 29.678 29.700 -0.005 0.000 0.744 11 E HN 0.371 nan 8.360 nan 0.000 0.451 12 Q N 0.384 120.192 119.800 0.012 0.000 2.181 12 Q HA -0.075 4.266 4.340 0.001 0.000 0.205 12 Q C 2.129 178.156 176.000 0.045 0.000 0.980 12 Q CA 1.266 57.081 55.803 0.020 0.000 0.862 12 Q CB -0.186 28.560 28.738 0.014 0.000 0.905 12 Q HN 0.383 nan 8.270 nan 0.000 0.429 13 L N -0.715 120.537 121.223 0.047 0.000 2.558 13 L HA 0.110 4.451 4.340 0.001 0.000 0.225 13 L C 1.524 178.439 176.870 0.076 0.000 1.128 13 L CA 0.331 55.208 54.840 0.062 0.000 0.868 13 L CB 0.025 42.118 42.059 0.057 0.000 1.006 13 L HN 0.078 nan 8.230 nan 0.000 0.454 14 R N -0.148 120.397 120.500 0.075 0.000 2.362 14 R HA 0.117 4.458 4.340 0.001 0.000 0.227 14 R C 0.406 176.769 176.300 0.105 0.000 0.905 14 R CA -0.053 56.109 56.100 0.104 0.000 1.067 14 R CB 0.489 30.845 30.300 0.094 0.000 1.078 14 R HN 0.060 nan 8.270 nan 0.000 0.516 15 K N 1.293 121.743 120.400 0.084 0.000 2.221 15 K HA 0.388 4.708 4.320 0.001 0.000 0.258 15 K C -1.039 175.636 176.600 0.125 0.000 0.944 15 K CA -0.422 55.915 56.287 0.083 0.000 0.823 15 K CB 1.098 33.639 32.500 0.069 0.000 1.113 15 K HN -0.079 nan 8.250 nan 0.000 0.431 16 L N 4.485 125.763 121.223 0.091 0.000 2.346 16 L HA 0.484 4.824 4.340 0.001 0.000 0.274 16 L C -0.533 176.392 176.870 0.092 0.000 1.007 16 L CA -1.172 53.706 54.840 0.062 0.000 0.818 16 L CB 1.334 43.332 42.059 -0.102 0.000 1.284 16 L HN 0.635 nan 8.230 nan 0.000 0.424 17 F N 4.449 124.345 119.950 -0.091 0.000 2.394 17 F HA 0.526 5.054 4.527 0.001 0.000 0.340 17 F C -0.470 175.131 175.800 -0.332 0.000 1.105 17 F CA -0.545 57.226 58.000 -0.382 0.000 1.124 17 F CB 0.776 39.572 39.000 -0.339 0.000 1.145 17 F HN 0.112 nan 8.300 nan 0.000 0.505 18 I N 6.386 126.253 120.570 -1.171 0.000 2.437 18 I HA 0.325 4.496 4.170 0.001 0.000 0.279 18 I C 0.431 175.980 176.117 -0.946 0.000 1.028 18 I CA -0.377 60.471 61.300 -0.754 0.000 1.142 18 I CB 0.446 38.187 38.000 -0.433 0.000 1.266 18 I HN 0.752 nan 8.210 nan 0.000 0.461 19 G N 2.770 111.160 108.800 -0.683 0.000 2.488 19 G HA2 0.525 4.486 3.960 0.001 0.000 0.318 19 G HA3 0.525 4.486 3.960 0.001 0.000 0.318 19 G C 0.709 175.555 174.900 -0.090 0.000 1.188 19 G CA -0.125 44.785 45.100 -0.317 0.000 0.944 19 G HN 0.980 nan 8.290 nan 0.000 0.495 20 G N -1.383 107.415 108.800 -0.004 0.000 2.198 20 G HA2 -0.165 3.795 3.960 0.001 0.000 0.260 20 G HA3 -0.165 3.795 3.960 0.001 0.000 0.260 20 G C 0.290 175.181 174.900 -0.015 0.000 1.025 20 G CA 0.201 45.308 45.100 0.011 0.000 0.769 20 G HN 0.696 nan 8.290 nan 0.000 0.507 21 L N 1.174 122.374 121.223 -0.039 0.000 2.490 21 L HA 0.467 4.808 4.340 0.001 0.000 0.274 21 L C 1.410 178.249 176.870 -0.052 0.000 1.201 21 L CA 0.856 55.659 54.840 -0.063 0.000 0.869 21 L CB 1.070 43.075 42.059 -0.089 0.000 1.123 21 L HN 0.415 nan 8.230 nan 0.000 0.484 22 S N 2.950 118.588 115.700 -0.104 0.000 2.573 22 S HA -0.009 4.462 4.470 0.001 0.000 0.277 22 S C 1.472 175.971 174.600 -0.169 0.000 1.346 22 S CA 0.002 58.102 58.200 -0.167 0.000 1.034 22 S CB 0.169 63.174 63.200 -0.324 0.000 0.879 22 S HN 0.425 nan 8.310 nan 0.000 0.528 23 F N 2.294 122.234 119.950 -0.018 0.000 2.236 23 F HA -0.021 4.506 4.527 0.001 0.000 0.302 23 F C 1.684 177.470 175.800 -0.022 0.000 1.073 23 F CA 1.466 59.455 58.000 -0.018 0.000 1.336 23 F CB -0.781 38.213 39.000 -0.011 0.000 1.040 23 F HN 0.795 nan 8.300 nan 0.000 0.507 24 E N 0.255 120.080 120.200 -0.626 0.000 2.476 24 E HA 0.131 4.482 4.350 0.001 0.000 0.196 24 E C -0.154 176.322 176.600 -0.206 0.000 1.029 24 E CA -0.175 56.037 56.400 -0.314 0.000 0.896 24 E CB -0.373 29.062 29.700 -0.442 0.000 1.012 24 E HN 0.213 nan 8.360 nan 0.000 0.475 25 T N 1.181 115.617 114.554 -0.196 0.000 2.851 25 T HA 0.154 4.505 4.350 0.001 0.000 0.298 25 T C -0.236 174.418 174.700 -0.077 0.000 0.977 25 T CA 0.168 62.191 62.100 -0.128 0.000 1.126 25 T CB 1.475 70.271 68.868 -0.120 0.000 0.916 25 T HN 0.111 nan 8.240 nan 0.000 0.529 26 T N 1.278 115.800 114.554 -0.053 0.000 2.910 26 T HA 0.265 4.615 4.350 0.001 0.000 0.287 26 T C 0.809 175.499 174.700 -0.018 0.000 1.050 26 T CA -0.841 61.238 62.100 -0.034 0.000 1.011 26 T CB 1.159 70.013 68.868 -0.023 0.000 1.195 26 T HN 0.472 nan 8.240 nan 0.000 0.540 27 D N 0.992 121.384 120.400 -0.014 0.000 2.133 27 D HA -0.115 4.526 4.640 0.001 0.000 0.192 27 D C 1.920 178.229 176.300 0.015 0.000 1.001 27 D CA 1.408 55.408 54.000 0.000 0.000 0.844 27 D CB 0.146 40.945 40.800 -0.003 0.000 0.944 27 D HN 0.525 nan 8.370 nan 0.000 0.447 28 E N 0.276 120.482 120.200 0.009 0.000 2.072 28 E HA -0.105 4.246 4.350 0.001 0.000 0.191 28 E C 2.262 178.876 176.600 0.022 0.000 0.985 28 E CA 1.151 57.560 56.400 0.015 0.000 0.801 28 E CB -0.352 29.351 29.700 0.006 0.000 0.750 28 E HN 0.382 nan 8.360 nan 0.000 0.452 29 S N 0.867 116.573 115.700 0.011 0.000 2.406 29 S HA -0.100 4.370 4.470 0.001 0.000 0.228 29 S C 2.075 176.700 174.600 0.042 0.000 1.020 29 S CA 0.572 58.777 58.200 0.010 0.000 0.965 29 S CB -0.325 62.860 63.200 -0.025 0.000 0.798 29 S HN 0.097 nan 8.310 nan 0.000 0.488 30 L N 2.277 123.536 121.223 0.059 0.000 2.027 30 L HA 0.130 4.470 4.340 0.001 0.000 0.206 30 L C 2.772 179.780 176.870 0.229 0.000 1.074 30 L CA 1.857 56.784 54.840 0.145 0.000 0.745 30 L CB -0.846 41.286 42.059 0.122 0.000 0.898 30 L HN 0.345 nan 8.230 nan 0.000 0.433 31 R N -1.148 119.440 120.500 0.146 0.000 2.083 31 R HA -0.193 4.148 4.340 0.001 0.000 0.237 31 R C 2.468 178.846 176.300 0.131 0.000 1.137 31 R CA 1.714 57.896 56.100 0.137 0.000 0.951 31 R CB -0.597 29.745 30.300 0.070 0.000 0.851 31 R HN 0.477 nan 8.270 nan 0.000 0.434 32 S N -0.544 115.209 115.700 0.087 0.000 2.400 32 S HA -0.241 4.230 4.470 0.001 0.000 0.232 32 S C 1.801 176.432 174.600 0.051 0.000 1.025 32 S CA 1.839 60.071 58.200 0.053 0.000 0.993 32 S CB -0.344 62.875 63.200 0.032 0.000 0.808 32 S HN 0.703 nan 8.310 nan 0.000 0.478 33 H N -0.622 118.438 119.070 -0.017 0.000 2.329 33 H HA 0.174 4.731 4.556 0.001 0.000 0.306 33 H C 1.431 176.775 175.328 0.027 0.000 1.062 33 H CA 1.835 57.830 56.048 -0.088 0.000 1.364 33 H CB -0.476 29.125 29.762 -0.269 0.000 1.409 33 H HN 0.467 nan 8.280 nan 0.000 0.519 34 F N 1.260 121.401 119.950 0.319 0.000 2.502 34 F HA 0.040 4.568 4.527 0.001 0.000 0.298 34 F C 2.020 178.076 175.800 0.426 0.000 1.111 34 F CA 0.723 59.000 58.000 0.460 0.000 1.445 34 F CB -0.094 39.075 39.000 0.281 0.000 1.081 34 F HN 0.324 nan 8.300 nan 0.000 0.558 35 E N -0.039 120.348 120.200 0.312 0.000 2.472 35 E HA -0.186 4.165 4.350 0.001 0.000 0.200 35 E C 1.655 178.294 176.600 0.065 0.000 1.046 35 E CA 0.383 56.913 56.400 0.216 0.000 0.871 35 E CB -0.246 29.513 29.700 0.098 0.000 0.806 35 E HN 0.593 nan 8.360 nan 0.000 0.533 36 Q N -0.819 118.882 119.800 -0.164 0.000 2.488 36 Q HA -0.094 4.247 4.340 0.001 0.000 0.211 36 Q C 0.903 176.473 176.000 -0.717 0.000 0.967 36 Q CA 0.590 56.025 55.803 -0.614 0.000 0.926 36 Q CB 0.220 28.235 28.738 -1.206 0.000 0.992 36 Q HN 0.442 nan 8.270 nan 0.000 0.506 37 W N -0.197 121.162 121.300 0.099 0.000 2.702 37 W HA 0.436 5.097 4.660 0.001 0.000 0.369 37 W C 0.420 176.886 176.519 -0.087 0.000 0.987 37 W CA 0.389 57.736 57.345 0.003 0.000 1.702 37 W CB 1.252 30.709 29.460 -0.005 0.000 1.138 37 W HN 0.054 nan 8.180 nan 0.000 0.552 38 G N 0.116 109.057 108.800 0.234 0.000 2.359 38 G HA2 0.060 4.021 3.960 0.001 0.000 0.293 38 G HA3 0.060 4.021 3.960 0.001 0.000 0.293 38 G C -1.153 173.961 174.900 0.356 0.000 1.300 38 G CA -0.933 44.299 45.100 0.221 0.000 0.888 38 G HN -0.291 nan 8.290 nan 0.000 0.541 39 T N 1.418 116.143 114.554 0.286 0.000 2.761 39 T HA 0.490 4.841 4.350 0.001 0.000 0.296 39 T C 0.560 175.393 174.700 0.222 0.000 0.934 39 T CA 0.073 62.296 62.100 0.206 0.000 1.091 39 T CB 0.412 69.357 68.868 0.129 0.000 0.896 39 T HN 0.437 nan 8.240 nan 0.000 0.515 40 L N 4.076 125.365 121.223 0.109 0.000 2.265 40 L HA 0.285 4.626 4.340 0.001 0.000 0.288 40 L C 1.784 178.654 176.870 0.001 0.000 1.058 40 L CA -0.511 54.317 54.840 -0.020 0.000 0.809 40 L CB 1.103 43.123 42.059 -0.064 0.000 1.179 40 L HN 0.811 nan 8.230 nan 0.000 0.429 41 T N -2.579 111.969 114.554 -0.009 0.000 3.060 41 T HA 0.129 4.480 4.350 0.001 0.000 0.249 41 T C 0.141 174.832 174.700 -0.015 0.000 1.079 41 T CA -0.110 61.991 62.100 0.003 0.000 1.013 41 T CB 0.133 69.011 68.868 0.016 0.000 0.975 41 T HN 0.516 nan 8.240 nan 0.000 0.518 42 D N -0.897 119.481 120.400 -0.038 0.000 2.706 42 D HA 0.441 5.081 4.640 0.001 0.000 0.227 42 D C -1.990 174.282 176.300 -0.047 0.000 1.233 42 D CA -0.563 53.417 54.000 -0.034 0.000 0.768 42 D CB 1.707 42.487 40.800 -0.034 0.000 1.490 42 D HN 0.167 nan 8.370 nan 0.000 0.458 43 C N 3.206 122.494 119.300 -0.020 0.000 3.046 43 C HA 0.817 5.277 4.460 0.001 0.000 0.388 43 C C -1.841 173.156 174.990 0.012 0.000 1.041 43 C CA -0.261 58.751 59.018 -0.010 0.000 1.241 43 C CB 0.281 28.019 27.740 -0.003 0.000 1.638 43 C HN 0.549 nan 8.230 nan 0.000 0.539 44 V N 6.321 126.253 119.914 0.029 0.000 3.108 44 V HA 0.673 4.793 4.120 0.001 0.000 0.287 44 V C -1.559 174.535 176.094 -0.000 0.000 1.436 44 V CA -0.320 61.993 62.300 0.022 0.000 1.001 44 V CB 2.455 34.300 31.823 0.036 0.000 1.141 44 V HN 0.815 nan 8.190 nan 0.000 0.443 45 V N 6.994 126.877 119.914 -0.052 0.000 2.347 45 V HA 0.470 4.591 4.120 0.001 0.000 0.280 45 V C 0.242 176.223 176.094 -0.188 0.000 1.021 45 V CA -0.502 61.717 62.300 -0.135 0.000 0.847 45 V CB 1.357 33.112 31.823 -0.113 0.000 0.990 45 V HN 0.888 nan 8.190 nan 0.000 0.444 46 M N 5.931 125.310 119.600 -0.368 0.000 2.246 46 M HA 0.346 4.826 4.480 0.001 0.000 0.350 46 M C 0.339 176.432 176.300 -0.344 0.000 1.406 46 M CA 0.906 55.964 55.300 -0.404 0.000 1.089 46 M CB -0.133 31.981 32.600 -0.809 0.000 1.782 46 M HN 0.537 nan 8.290 nan 0.000 0.457 47 R N 0.947 121.346 120.500 -0.169 0.000 2.960 47 R HA 0.429 4.769 4.340 0.001 0.000 0.249 47 R C -1.007 175.263 176.300 -0.050 0.000 1.192 47 R CA -1.120 54.919 56.100 -0.102 0.000 1.035 47 R CB 0.993 31.256 30.300 -0.062 0.000 1.234 47 R HN 0.509 nan 8.270 nan 0.000 0.493 48 D N 0.866 121.253 120.400 -0.022 0.000 2.325 48 D HA 0.156 4.796 4.640 0.001 0.000 0.251 48 D C -1.729 174.573 176.300 0.003 0.000 1.196 48 D CA -1.928 52.074 54.000 0.003 0.000 0.866 48 D CB 1.340 42.147 40.800 0.011 0.000 1.101 48 D HN 0.059 nan 8.370 nan 0.000 0.476 49 P HA -0.129 nan 4.420 nan 0.000 0.220 49 P C 0.359 177.663 177.300 0.008 0.000 1.144 49 P CA 0.832 63.937 63.100 0.008 0.000 0.800 49 P CB 0.291 32.000 31.700 0.015 0.000 0.772 50 N N -1.483 117.223 118.700 0.010 0.000 2.349 50 N HA -0.073 4.667 4.740 0.001 0.000 0.202 50 N C 1.526 177.039 175.510 0.006 0.000 1.041 50 N CA 1.812 54.867 53.050 0.009 0.000 0.970 50 N CB -0.876 37.617 38.487 0.011 0.000 1.173 50 N HN -0.019 nan 8.380 nan 0.000 0.493 51 T N -1.468 113.090 114.554 0.007 0.000 3.113 51 T HA 0.093 4.443 4.350 0.001 0.000 0.263 51 T C 0.451 175.153 174.700 0.003 0.000 1.143 51 T CA 0.429 62.532 62.100 0.005 0.000 1.090 51 T CB -0.129 68.743 68.868 0.006 0.000 0.922 51 T HN 0.175 nan 8.240 nan 0.000 0.521 52 K N -0.447 119.954 120.400 0.001 0.000 3.349 52 K HA -0.137 4.184 4.320 0.001 0.000 0.310 52 K C 0.352 176.949 176.600 -0.005 0.000 1.267 52 K CA 0.557 56.841 56.287 -0.004 0.000 0.920 52 K CB -1.323 31.176 32.500 -0.002 0.000 1.240 52 K HN 0.437 nan 8.250 nan 0.000 0.453 53 R N 2.014 122.514 120.500 -0.000 0.000 2.543 53 R HA 0.127 4.468 4.340 0.001 0.000 0.277 53 R C 0.121 176.416 176.300 -0.010 0.000 1.074 53 R CA 0.339 56.441 56.100 0.005 0.000 1.076 53 R CB 0.867 31.174 30.300 0.011 0.000 0.993 53 R HN 0.184 nan 8.270 nan 0.000 0.459 54 S N 2.585 118.280 115.700 -0.007 0.000 2.560 54 S HA 0.048 4.518 4.470 0.001 0.000 0.284 54 S C 0.933 175.507 174.600 -0.044 0.000 1.327 54 S CA 0.053 58.225 58.200 -0.046 0.000 1.055 54 S CB 0.440 63.624 63.200 -0.026 0.000 0.868 54 S HN 0.609 nan 8.310 nan 0.000 0.506 55 R N 2.700 123.125 120.500 -0.124 0.000 2.334 55 R HA 0.182 4.523 4.340 0.001 0.000 0.220 55 R C 1.512 177.840 176.300 0.046 0.000 0.917 55 R CA 0.518 56.590 56.100 -0.045 0.000 1.073 55 R CB -0.236 30.005 30.300 -0.099 0.000 1.056 55 R HN 1.012 nan 8.270 nan 0.000 0.506 56 G N 1.630 110.417 108.800 -0.022 0.000 2.160 56 G HA2 -0.301 3.660 3.960 0.001 0.000 0.251 56 G HA3 -0.301 3.660 3.960 0.001 0.000 0.251 56 G C -0.147 174.802 174.900 0.081 0.000 1.008 56 G CA 0.713 45.839 45.100 0.043 0.000 0.724 56 G HN 0.435 nan 8.290 nan 0.000 0.514 57 F N -2.463 117.406 119.950 -0.135 0.000 2.693 57 F HA 0.812 5.340 4.527 0.001 0.000 0.309 57 F C 0.122 175.718 175.800 -0.339 0.000 1.129 57 F CA -0.617 57.187 58.000 -0.327 0.000 0.948 57 F CB 0.848 39.651 39.000 -0.328 0.000 1.315 57 F HN 0.780 nan 8.300 nan 0.000 0.447 58 G N 0.386 108.962 108.800 -0.372 0.000 2.706 58 G HA2 0.700 4.661 3.960 0.001 0.000 0.307 58 G HA3 0.700 4.661 3.960 0.001 0.000 0.307 58 G C -2.520 172.058 174.900 -0.537 0.000 1.307 58 G CA -0.988 43.924 45.100 -0.313 0.000 0.790 58 G HN 0.644 nan 8.290 nan 0.000 0.503 59 F N -0.377 119.509 119.950 -0.106 0.000 2.591 59 F HA 0.598 5.125 4.527 0.001 0.000 0.309 59 F C 0.027 175.723 175.800 -0.174 0.000 1.098 59 F CA -0.872 57.059 58.000 -0.115 0.000 0.937 59 F CB 2.608 41.599 39.000 -0.016 0.000 1.250 59 F HN 0.440 nan 8.300 nan 0.000 0.447 60 V N -0.830 119.028 119.914 -0.093 0.000 2.656 60 V HA 0.888 5.008 4.120 0.001 0.000 0.307 60 V C -0.735 175.204 176.094 -0.258 0.000 1.051 60 V CA -0.462 61.684 62.300 -0.257 0.000 0.893 60 V CB 1.516 33.013 31.823 -0.542 0.000 0.999 60 V HN 0.750 nan 8.190 nan 0.000 0.426 61 T N 4.492 118.893 114.554 -0.255 0.000 2.840 61 T HA 0.634 4.985 4.350 0.001 0.000 0.287 61 T C -0.888 173.688 174.700 -0.206 0.000 0.991 61 T CA -0.108 61.895 62.100 -0.162 0.000 0.964 61 T CB 0.908 69.743 68.868 -0.055 0.000 0.954 61 T HN 0.643 nan 8.240 nan 0.000 0.438 62 Y N 0.600 120.918 120.300 0.030 0.000 2.392 62 Y HA 0.511 5.061 4.550 0.001 0.000 0.323 62 Y C 1.653 177.577 175.900 0.039 0.000 1.291 62 Y CA -0.941 57.187 58.100 0.046 0.000 1.345 62 Y CB 0.700 39.195 38.460 0.058 0.000 1.320 62 Y HN 0.728 nan 8.280 nan 0.000 0.518 63 A N 0.007 122.972 122.820 0.243 0.000 2.067 63 A HA 0.070 4.390 4.320 0.001 0.000 0.217 63 A C 0.685 178.337 177.584 0.113 0.000 1.156 63 A CA 1.506 53.624 52.037 0.136 0.000 0.683 63 A CB -0.671 18.395 19.000 0.110 0.000 0.808 63 A HN 0.684 nan 8.150 nan 0.000 0.455 64 T N -4.745 109.887 114.554 0.130 0.000 2.900 64 T HA 0.414 4.765 4.350 0.001 0.000 0.303 64 T C 0.744 175.491 174.700 0.079 0.000 1.142 64 T CA -0.015 62.134 62.100 0.082 0.000 1.007 64 T CB 1.360 70.257 68.868 0.049 0.000 1.156 64 T HN 0.703 nan 8.240 nan 0.000 0.490 65 V N -0.523 119.426 119.914 0.059 0.000 2.626 65 V HA -0.023 4.097 4.120 0.001 0.000 0.252 65 V C 2.200 178.301 176.094 0.011 0.000 1.067 65 V CA 1.927 64.258 62.300 0.051 0.000 1.081 65 V CB -1.100 30.751 31.823 0.047 0.000 0.686 65 V HN 1.033 nan 8.190 nan 0.000 0.468 66 E N 0.750 120.950 120.200 -0.000 0.000 2.118 66 E HA -0.267 4.084 4.350 0.001 0.000 0.195 66 E C 2.206 178.767 176.600 -0.064 0.000 0.992 66 E CA 1.887 58.274 56.400 -0.021 0.000 0.804 66 E CB -0.103 29.591 29.700 -0.011 0.000 0.741 66 E HN 0.833 nan 8.360 nan 0.000 0.458 67 E N -0.269 119.866 120.200 -0.108 0.000 2.152 67 E HA -0.126 4.224 4.350 0.001 0.000 0.192 67 E C 2.174 178.481 176.600 -0.488 0.000 0.983 67 E CA 0.945 57.167 56.400 -0.297 0.000 0.818 67 E CB 0.199 29.688 29.700 -0.350 0.000 0.758 67 E HN 0.134 nan 8.360 nan 0.000 0.467 68 V N 2.138 121.909 119.914 -0.238 0.000 2.343 68 V HA -0.242 3.878 4.120 0.001 0.000 0.247 68 V C 1.675 177.727 176.094 -0.070 0.000 1.051 68 V CA 1.880 64.144 62.300 -0.060 0.000 1.036 68 V CB -0.405 31.484 31.823 0.110 0.000 0.654 68 V HN 0.204 nan 8.190 nan 0.000 0.451 69 D N 0.415 120.780 120.400 -0.058 0.000 2.144 69 D HA -0.100 4.541 4.640 0.001 0.000 0.200 69 D C 2.230 178.495 176.300 -0.059 0.000 0.978 69 D CA 1.556 55.531 54.000 -0.041 0.000 0.833 69 D CB -0.226 40.557 40.800 -0.027 0.000 0.961 69 D HN 0.453 nan 8.370 nan 0.000 0.470 70 A N 1.212 123.986 122.820 -0.076 0.000 1.902 70 A HA -0.039 4.282 4.320 0.001 0.000 0.217 70 A C 2.346 179.839 177.584 -0.152 0.000 1.181 70 A CA 2.125 54.142 52.037 -0.033 0.000 0.623 70 A CB -0.693 18.339 19.000 0.053 0.000 0.818 70 A HN 0.230 nan 8.150 nan 0.000 0.443 71 A N -0.800 121.873 122.820 -0.244 0.000 1.883 71 A HA -0.153 4.168 4.320 0.001 0.000 0.217 71 A C 2.140 179.638 177.584 -0.143 0.000 1.186 71 A CA 2.096 53.901 52.037 -0.387 0.000 0.624 71 A CB -0.498 18.440 19.000 -0.104 0.000 0.822 71 A HN 0.414 nan 8.150 nan 0.000 0.444 72 M N 0.317 119.880 119.600 -0.062 0.000 2.296 72 M HA -0.062 4.418 4.480 0.001 0.000 0.265 72 M C 1.047 177.333 176.300 -0.023 0.000 1.064 72 M CA 0.956 56.255 55.300 -0.001 0.000 1.109 72 M CB -1.468 31.128 32.600 -0.008 0.000 1.396 72 M HN 0.378 nan 8.290 nan 0.000 0.430 73 N N 0.436 119.103 118.700 -0.056 0.000 2.515 73 N HA 0.057 4.798 4.740 0.001 0.000 0.185 73 N C 1.195 176.663 175.510 -0.070 0.000 1.109 73 N CA 0.697 53.719 53.050 -0.047 0.000 0.903 73 N CB 0.001 38.474 38.487 -0.024 0.000 0.969 73 N HN 0.295 nan 8.380 nan 0.000 0.450 74 A N 0.398 123.127 122.820 -0.151 0.000 2.307 74 A HA 0.153 4.473 4.320 0.001 0.000 0.218 74 A C 0.874 178.176 177.584 -0.470 0.000 1.228 74 A CA -0.251 51.623 52.037 -0.271 0.000 0.857 74 A CB 0.036 18.700 19.000 -0.560 0.000 0.897 74 A HN 0.072 nan 8.150 nan 0.000 0.495 75 R N 0.955 121.299 120.500 -0.260 0.000 2.694 75 R HA 0.325 4.666 4.340 0.001 0.000 0.268 75 R C -2.346 173.868 176.300 -0.143 0.000 1.061 75 R CA -1.102 54.883 56.100 -0.191 0.000 1.133 75 R CB -0.134 30.175 30.300 0.015 0.000 1.020 75 R HN 0.177 nan 8.270 nan 0.000 0.475 76 P HA 0.119 nan 4.420 nan 0.000 0.278 76 P C -1.074 176.128 177.300 -0.164 0.000 1.238 76 P CA -0.082 62.978 63.100 -0.067 0.000 0.794 76 P CB 0.719 32.413 31.700 -0.009 0.000 0.955 77 H N 1.673 120.762 119.070 0.031 0.000 2.519 77 H HA 0.278 4.835 4.556 0.001 0.000 0.316 77 H C -0.119 175.160 175.328 -0.081 0.000 1.065 77 H CA -0.357 55.702 56.048 0.018 0.000 1.264 77 H CB 1.620 31.422 29.762 0.068 0.000 1.413 77 H HN 0.344 nan 8.280 nan 0.000 0.465 78 K N 3.713 124.095 120.400 -0.032 0.000 2.339 78 K HA 0.396 4.717 4.320 0.001 0.000 0.264 78 K C -1.360 175.071 176.600 -0.281 0.000 0.986 78 K CA -0.607 55.620 56.287 -0.100 0.000 0.866 78 K CB 0.792 33.274 32.500 -0.030 0.000 1.103 78 K HN 0.247 nan 8.250 nan 0.000 0.441 79 V N 4.359 124.095 119.914 -0.297 0.000 2.448 79 V HA 0.184 4.305 4.120 0.001 0.000 0.295 79 V C -0.323 175.654 176.094 -0.195 0.000 1.025 79 V CA -0.674 61.417 62.300 -0.348 0.000 0.859 79 V CB 1.544 33.142 31.823 -0.377 0.000 0.988 79 V HN 1.002 nan 8.190 nan 0.000 0.431 80 D N 4.097 124.404 120.400 -0.155 0.000 2.772 80 D HA -0.201 4.440 4.640 0.001 0.000 0.233 80 D C 1.322 177.540 176.300 -0.137 0.000 1.143 80 D CA 1.634 55.548 54.000 -0.144 0.000 0.700 80 D CB -0.982 39.704 40.800 -0.189 0.000 1.076 80 D HN 1.459 nan 8.370 nan 0.000 0.430 81 G N -0.253 108.488 108.800 -0.098 0.000 2.184 81 G HA2 -0.377 3.584 3.960 0.001 0.000 0.264 81 G HA3 -0.377 3.584 3.960 0.001 0.000 0.264 81 G C 0.331 175.195 174.900 -0.061 0.000 0.975 81 G CA 0.755 45.815 45.100 -0.067 0.000 0.642 81 G HN 0.623 nan 8.290 nan 0.000 0.536 82 R N 0.102 120.553 120.500 -0.082 0.000 2.494 82 R HA 0.627 4.968 4.340 0.001 0.000 0.305 82 R C -0.025 176.244 176.300 -0.051 0.000 0.959 82 R CA -0.601 55.465 56.100 -0.057 0.000 0.864 82 R CB 1.623 31.881 30.300 -0.069 0.000 1.159 82 R HN 0.247 nan 8.270 nan 0.000 0.446 83 V N 6.219 126.120 119.914 -0.021 0.000 2.479 83 V HA 0.174 4.295 4.120 0.001 0.000 0.281 83 V C 0.578 176.674 176.094 0.004 0.000 1.031 83 V CA -0.191 62.106 62.300 -0.005 0.000 1.038 83 V CB 0.563 32.394 31.823 0.013 0.000 0.981 83 V HN 0.654 nan 8.190 nan 0.000 0.478 84 V N 2.408 122.329 119.914 0.013 0.000 3.234 84 V HA 0.646 4.767 4.120 0.001 0.000 0.317 84 V C -0.043 176.088 176.094 0.061 0.000 1.081 84 V CA -0.798 61.515 62.300 0.021 0.000 1.037 84 V CB 1.758 33.588 31.823 0.011 0.000 1.148 84 V HN 0.873 nan 8.190 nan 0.000 0.453 85 E N 1.766 121.990 120.200 0.041 0.000 2.346 85 E HA 0.497 4.848 4.350 0.001 0.000 0.239 85 E C -2.835 173.804 176.600 0.066 0.000 0.943 85 E CA -2.140 54.303 56.400 0.071 0.000 0.751 85 E CB 1.634 31.372 29.700 0.063 0.000 1.241 85 E HN 0.663 nan 8.360 nan 0.000 0.423 86 P HA 0.175 nan 4.420 nan 0.000 0.276 86 P C -1.341 176.038 177.300 0.131 0.000 1.230 86 P CA -0.229 62.893 63.100 0.036 0.000 0.776 86 P CB 0.815 32.520 31.700 0.009 0.000 0.888 87 K N 1.881 122.371 120.400 0.150 0.000 2.532 87 K HA 0.437 4.758 4.320 0.001 0.000 0.265 87 K C -0.500 176.189 176.600 0.147 0.000 0.948 87 K CA -1.078 55.316 56.287 0.179 0.000 0.842 87 K CB 1.820 34.412 32.500 0.153 0.000 1.392 87 K HN 0.195 nan 8.250 nan 0.000 0.436 88 R N 0.886 121.461 120.500 0.125 0.000 2.585 88 R HA 0.068 4.409 4.340 0.001 0.000 0.275 88 R C -0.085 176.290 176.300 0.125 0.000 1.018 88 R CA -0.061 56.106 56.100 0.112 0.000 1.072 88 R CB 0.090 30.447 30.300 0.095 0.000 0.953 88 R HN 0.769 nan 8.270 nan 0.000 0.419 89 A N 3.721 126.638 122.820 0.161 0.000 2.444 89 A HA 0.232 4.552 4.320 0.001 0.000 0.273 89 A C 0.235 177.898 177.584 0.131 0.000 1.136 89 A CA -0.450 51.717 52.037 0.215 0.000 0.799 89 A CB 0.310 19.476 19.000 0.278 0.000 1.081 89 A HN 0.440 nan 8.150 nan 0.000 0.509 90 V N 4.077 124.054 119.914 0.104 0.000 2.465 90 V HA 0.286 4.407 4.120 0.001 0.000 0.279 90 V C 1.067 177.218 176.094 0.096 0.000 1.045 90 V CA 0.015 62.374 62.300 0.098 0.000 0.938 90 V CB 1.113 33.024 31.823 0.148 0.000 0.986 90 V HN 1.107 nan 8.190 nan 0.000 0.467 91 S N 5.269 121.005 115.700 0.059 0.000 2.566 91 S HA 0.105 4.575 4.470 0.001 0.000 0.280 91 S C 1.149 175.774 174.600 0.041 0.000 1.343 91 S CA -0.120 58.101 58.200 0.034 0.000 1.036 91 S CB 0.430 63.637 63.200 0.012 0.000 0.866 91 S HN 0.662 nan 8.310 nan 0.000 0.526 92 R N 0.960 121.473 120.500 0.023 0.000 2.105 92 R HA -0.148 4.193 4.340 0.001 0.000 0.239 92 R C 2.460 178.768 176.300 0.013 0.000 1.135 92 R CA 1.849 57.965 56.100 0.027 0.000 0.967 92 R CB -0.423 29.884 30.300 0.010 0.000 0.861 92 R HN 0.928 nan 8.270 nan 0.000 0.442 93 E N 0.758 120.958 120.200 0.001 0.000 2.031 93 E HA -0.210 4.140 4.350 0.001 0.000 0.193 93 E C 1.009 177.597 176.600 -0.020 0.000 0.994 93 E CA 1.590 57.984 56.400 -0.010 0.000 0.800 93 E CB 0.077 29.769 29.700 -0.012 0.000 0.752 93 E HN 0.244 nan 8.360 nan 0.000 0.447 94 D N -0.047 120.344 120.400 -0.015 0.000 2.269 94 D HA -0.034 4.606 4.640 0.001 0.000 0.208 94 D C 1.771 178.029 176.300 -0.070 0.000 0.963 94 D CA 0.490 54.471 54.000 -0.032 0.000 0.864 94 D CB -0.071 40.721 40.800 -0.014 0.000 0.936 94 D HN 0.023 nan 8.370 nan 0.000 0.505 95 S N 0.513 116.188 115.700 -0.040 0.000 2.595 95 S HA -0.116 4.354 4.470 0.001 0.000 0.235 95 S C 1.702 176.188 174.600 -0.190 0.000 0.974 95 S CA 0.489 58.613 58.200 -0.127 0.000 0.942 95 S CB 0.102 63.386 63.200 0.140 0.000 0.766 95 S HN 0.144 nan 8.310 nan 0.000 0.536 96 Q N 1.010 120.744 119.800 -0.110 0.000 2.269 96 Q HA 0.161 4.501 4.340 0.001 0.000 0.201 96 Q C 0.438 176.371 176.000 -0.113 0.000 0.946 96 Q CA 0.589 56.336 55.803 -0.092 0.000 0.877 96 Q CB 0.272 28.977 28.738 -0.055 0.000 0.963 96 Q HN 0.223 nan 8.270 nan 0.000 0.472 97 R N 1.267 121.691 120.500 -0.126 0.000 2.490 97 R HA 0.226 4.567 4.340 0.001 0.000 0.280 97 R C -2.299 173.913 176.300 -0.148 0.000 1.077 97 R CA -1.881 54.148 56.100 -0.117 0.000 1.065 97 R CB -0.448 29.794 30.300 -0.098 0.000 1.003 97 R HN 0.024 nan 8.270 nan 0.000 0.470 98 P HA -0.038 nan 4.420 nan 0.000 0.261 98 P C 0.567 177.793 177.300 -0.123 0.000 1.183 98 P CA 0.927 63.958 63.100 -0.116 0.000 0.761 98 P CB 0.387 32.033 31.700 -0.091 0.000 0.785 99 G N 3.206 111.927 108.800 -0.132 0.000 2.168 99 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 99 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 99 G C 1.141 175.960 174.900 -0.135 0.000 0.997 99 G CA 0.366 45.398 45.100 -0.114 0.000 0.708 99 G HN 0.684 nan 8.290 nan 0.000 0.520 100 A N -0.720 121.963 122.820 -0.229 0.000 2.070 100 A HA 0.071 4.391 4.320 0.001 0.000 0.220 100 A C 1.588 179.083 177.584 -0.150 0.000 1.159 100 A CA 1.946 53.844 52.037 -0.231 0.000 0.656 100 A CB -0.386 18.409 19.000 -0.342 0.000 0.800 100 A HN 0.817 nan 8.150 nan 0.000 0.453 101 H N -1.437 117.557 119.070 -0.127 0.000 2.594 101 H HA 0.387 4.943 4.556 0.001 0.000 0.279 101 H C -0.239 174.996 175.328 -0.155 0.000 1.042 101 H CA -0.794 55.146 56.048 -0.180 0.000 1.177 101 H CB 0.192 29.801 29.762 -0.254 0.000 1.524 101 H HN 0.296 nan 8.280 nan 0.000 0.537 102 L N 1.409 122.622 121.223 -0.016 0.000 2.439 102 L HA 0.086 4.426 4.340 0.001 0.000 0.269 102 L C 0.379 177.217 176.870 -0.054 0.000 1.179 102 L CA 0.050 54.867 54.840 -0.038 0.000 0.828 102 L CB 0.765 42.803 42.059 -0.034 0.000 1.106 102 L HN 0.109 nan 8.230 nan 0.000 0.467 103 T N 3.031 117.535 114.554 -0.082 0.000 2.794 103 T HA 0.423 4.774 4.350 0.001 0.000 0.304 103 T C -0.099 174.580 174.700 -0.035 0.000 0.973 103 T CA -0.421 61.599 62.100 -0.134 0.000 0.972 103 T CB 0.322 69.063 68.868 -0.212 0.000 0.952 103 T HN 0.423 nan 8.240 nan 0.000 0.509 104 V N 1.380 121.307 119.914 0.022 0.000 3.040 104 V HA 0.648 4.768 4.120 0.001 0.000 0.312 104 V C 0.119 176.280 176.094 0.112 0.000 1.115 104 V CA -1.160 61.174 62.300 0.057 0.000 0.998 104 V CB 2.458 34.308 31.823 0.045 0.000 1.042 104 V HN 0.566 nan 8.190 nan 0.000 0.433 105 K N 0.477 120.947 120.400 0.116 0.000 2.355 105 K HA 0.343 4.663 4.320 0.001 0.000 0.198 105 K C 0.368 177.088 176.600 0.199 0.000 1.039 105 K CA -0.068 56.317 56.287 0.163 0.000 1.075 105 K CB 0.632 33.218 32.500 0.142 0.000 0.870 105 K HN 0.673 nan 8.250 nan 0.000 0.540 106 K N 2.167 122.652 120.400 0.142 0.000 2.207 106 K HA 0.374 4.695 4.320 0.001 0.000 0.255 106 K C -0.968 175.737 176.600 0.175 0.000 0.941 106 K CA -0.665 55.709 56.287 0.146 0.000 0.825 106 K CB 1.136 33.686 32.500 0.084 0.000 1.119 106 K HN 0.028 nan 8.250 nan 0.000 0.430 107 I N 0.455 121.134 120.570 0.182 0.000 2.646 107 I HA 0.501 4.671 4.170 0.001 0.000 0.299 107 I C -0.895 175.365 176.117 0.239 0.000 1.036 107 I CA -1.162 60.238 61.300 0.166 0.000 1.074 107 I CB 1.496 39.513 38.000 0.027 0.000 1.258 107 I HN 0.525 nan 8.210 nan 0.000 0.430 108 F N 5.699 125.706 119.950 0.095 0.000 2.411 108 F HA 0.668 5.196 4.527 0.001 0.000 0.350 108 F C -0.926 174.837 175.800 -0.061 0.000 1.114 108 F CA -0.469 57.515 58.000 -0.027 0.000 1.135 108 F CB 1.365 40.363 39.000 -0.004 0.000 1.120 108 F HN 0.251 nan 8.300 nan 0.000 0.495 109 V N 6.359 125.834 119.914 -0.731 0.000 2.349 109 V HA 0.609 4.729 4.120 0.001 0.000 0.284 109 V C 0.248 175.923 176.094 -0.698 0.000 1.014 109 V CA -0.517 61.526 62.300 -0.428 0.000 0.826 109 V CB 0.876 32.608 31.823 -0.153 0.000 1.009 109 V HN 1.013 nan 8.190 nan 0.000 0.431 110 G N 1.987 110.511 108.800 -0.460 0.000 2.448 110 G HA2 0.607 4.567 3.960 0.001 0.000 0.324 110 G HA3 0.607 4.567 3.960 0.001 0.000 0.324 110 G C 0.566 175.466 174.900 0.001 0.000 1.203 110 G CA -0.188 44.775 45.100 -0.228 0.000 0.954 110 G HN 1.530 nan 8.290 nan 0.000 0.480 111 G N 0.082 108.898 108.800 0.026 0.000 2.141 111 G HA2 -0.158 3.803 3.960 0.001 0.000 0.195 111 G HA3 -0.158 3.803 3.960 0.001 0.000 0.195 111 G C 0.320 175.223 174.900 0.005 0.000 1.012 111 G CA 0.087 45.206 45.100 0.031 0.000 0.696 111 G HN 1.500 nan 8.290 nan 0.000 0.508 112 I N -1.640 118.921 120.570 -0.014 0.000 2.472 112 I HA 0.581 4.752 4.170 0.001 0.000 0.290 112 I C 0.751 176.853 176.117 -0.025 0.000 1.016 112 I CA -1.123 60.161 61.300 -0.027 0.000 1.348 112 I CB 0.764 38.736 38.000 -0.048 0.000 1.417 112 I HN -0.096 nan 8.210 nan 0.000 0.521 113 K N 3.891 124.276 120.400 -0.025 0.000 2.397 113 K HA 0.020 4.340 4.320 0.001 0.000 0.265 113 K C 0.898 177.485 176.600 -0.022 0.000 0.982 113 K CA -0.381 55.894 56.287 -0.021 0.000 0.931 113 K CB 0.644 33.138 32.500 -0.010 0.000 0.943 113 K HN 0.612 nan 8.250 nan 0.000 0.501 114 E N 1.672 121.864 120.200 -0.013 0.000 2.085 114 E HA -0.195 4.155 4.350 0.001 0.000 0.194 114 E C 1.017 177.619 176.600 0.003 0.000 0.994 114 E CA 1.474 57.869 56.400 -0.009 0.000 0.801 114 E CB -0.163 29.536 29.700 -0.003 0.000 0.743 114 E HN 0.648 nan 8.360 nan 0.000 0.453 115 D N 0.576 120.985 120.400 0.014 0.000 2.344 115 D HA -0.035 4.606 4.640 0.001 0.000 0.242 115 D C -0.219 176.131 176.300 0.083 0.000 1.159 115 D CA 0.020 54.049 54.000 0.048 0.000 0.859 115 D CB -0.577 40.257 40.800 0.057 0.000 0.925 115 D HN -0.252 nan 8.370 nan 0.000 0.510 116 T N 1.007 115.587 114.554 0.042 0.000 2.814 116 T HA 0.194 4.545 4.350 0.001 0.000 0.297 116 T C 0.111 174.900 174.700 0.147 0.000 0.956 116 T CA -0.072 62.081 62.100 0.088 0.000 1.123 116 T CB 1.255 70.117 68.868 -0.010 0.000 0.902 116 T HN 0.145 nan 8.240 nan 0.000 0.528 117 E N 1.650 122.008 120.200 0.263 0.000 2.249 117 E HA 0.239 4.589 4.350 0.001 0.000 0.263 117 E C 0.851 177.379 176.600 -0.121 0.000 0.950 117 E CA -0.784 55.617 56.400 0.002 0.000 0.827 117 E CB 1.420 31.122 29.700 0.003 0.000 1.220 117 E HN 0.598 nan 8.360 nan 0.000 0.411 118 E N 0.720 120.898 120.200 -0.036 0.000 2.130 118 E HA -0.261 4.090 4.350 0.001 0.000 0.196 118 E C 1.799 178.381 176.600 -0.030 0.000 0.998 118 E CA 1.254 57.646 56.400 -0.013 0.000 0.806 118 E CB -0.197 29.514 29.700 0.019 0.000 0.738 118 E HN 0.567 nan 8.360 nan 0.000 0.459 119 H N 0.030 119.052 119.070 -0.080 0.000 2.456 119 H HA -0.104 4.452 4.556 0.001 0.000 0.296 119 H C 1.579 176.886 175.328 -0.035 0.000 1.079 119 H CA 1.210 57.207 56.048 -0.086 0.000 1.322 119 H CB -0.370 29.294 29.762 -0.162 0.000 1.388 119 H HN 0.279 nan 8.280 nan 0.000 0.538 120 H N 1.066 119.789 119.070 -0.579 0.000 2.326 120 H HA -0.003 4.553 4.556 0.001 0.000 0.301 120 H C 2.768 178.063 175.328 -0.054 0.000 1.081 120 H CA 1.177 57.032 56.048 -0.320 0.000 1.334 120 H CB -0.063 29.494 29.762 -0.342 0.000 1.385 120 H HN 0.321 nan 8.280 nan 0.000 0.504 121 L N 0.249 121.553 121.223 0.136 0.000 2.017 121 L HA -0.164 4.177 4.340 0.001 0.000 0.208 121 L C 2.862 179.923 176.870 0.318 0.000 1.073 121 L CA 1.129 56.137 54.840 0.280 0.000 0.745 121 L CB -0.294 41.922 42.059 0.263 0.000 0.894 121 L HN 0.129 nan 8.230 nan 0.000 0.432 122 R N -0.071 120.547 120.500 0.196 0.000 2.081 122 R HA -0.170 4.170 4.340 0.001 0.000 0.235 122 R C 1.829 178.228 176.300 0.165 0.000 1.131 122 R CA 1.596 57.803 56.100 0.178 0.000 0.960 122 R CB -0.432 29.937 30.300 0.114 0.000 0.856 122 R HN 0.315 nan 8.270 nan 0.000 0.436 123 D N -0.796 119.691 120.400 0.145 0.000 2.311 123 D HA -0.173 4.468 4.640 0.001 0.000 0.212 123 D C 1.243 177.615 176.300 0.120 0.000 0.972 123 D CA 1.076 55.151 54.000 0.125 0.000 0.887 123 D CB 0.013 40.896 40.800 0.139 0.000 0.915 123 D HN 0.291 nan 8.370 nan 0.000 0.497 124 Y N -1.100 119.201 120.300 0.001 0.000 2.464 124 Y HA 0.094 4.644 4.550 0.001 0.000 0.288 124 Y C 1.527 177.423 175.900 -0.007 0.000 1.133 124 Y CA 0.542 58.582 58.100 -0.099 0.000 1.223 124 Y CB -0.115 38.142 38.460 -0.339 0.000 1.187 124 Y HN -0.215 nan 8.280 nan 0.000 0.539 125 F N 1.108 121.167 119.950 0.182 0.000 2.416 125 F HA 0.036 4.563 4.527 0.001 0.000 0.296 125 F C 2.104 178.101 175.800 0.330 0.000 1.099 125 F CA 1.051 59.219 58.000 0.279 0.000 1.427 125 F CB -0.456 38.753 39.000 0.349 0.000 1.079 125 F HN 0.071 nan 8.300 nan 0.000 0.536 126 E N 0.138 120.540 120.200 0.337 0.000 2.209 126 E HA -0.265 4.086 4.350 0.001 0.000 0.196 126 E C 1.887 178.588 176.600 0.168 0.000 0.993 126 E CA 1.069 57.616 56.400 0.245 0.000 0.819 126 E CB -0.361 29.420 29.700 0.135 0.000 0.745 126 E HN 0.573 nan 8.360 nan 0.000 0.477 127 Q N -0.573 119.250 119.800 0.038 0.000 2.364 127 Q HA -0.162 4.178 4.340 0.001 0.000 0.209 127 Q C 1.073 176.933 176.000 -0.233 0.000 0.977 127 Q CA 1.031 56.740 55.803 -0.156 0.000 0.885 127 Q CB 0.007 28.534 28.738 -0.352 0.000 0.941 127 Q HN 0.469 nan 8.270 nan 0.000 0.464 128 Y N -1.103 119.215 120.300 0.031 0.000 2.510 128 Y HA 0.245 4.795 4.550 0.001 0.000 0.273 128 Y C 1.171 177.052 175.900 -0.031 0.000 1.119 128 Y CA 0.405 58.486 58.100 -0.032 0.000 1.286 128 Y CB 1.103 39.498 38.460 -0.110 0.000 1.061 128 Y HN 0.050 nan 8.280 nan 0.000 0.542 129 G N -0.330 108.628 108.800 0.264 0.000 2.320 129 G HA2 0.204 4.165 3.960 0.001 0.000 0.297 129 G HA3 0.204 4.165 3.960 0.001 0.000 0.297 129 G C -1.862 173.250 174.900 0.353 0.000 1.344 129 G CA -1.376 43.871 45.100 0.245 0.000 0.851 129 G HN -0.142 nan 8.290 nan 0.000 0.567 130 K N 0.493 121.043 120.400 0.249 0.000 2.416 130 K HA 0.443 4.764 4.320 0.001 0.000 0.283 130 K C 0.186 176.881 176.600 0.159 0.000 1.037 130 K CA -0.095 56.294 56.287 0.169 0.000 0.995 130 K CB -0.061 32.501 32.500 0.103 0.000 0.938 130 K HN 0.369 nan 8.250 nan 0.000 0.475 131 I N 4.926 125.505 120.570 0.014 0.000 2.365 131 I HA 0.112 4.282 4.170 0.001 0.000 0.291 131 I C 1.059 177.100 176.117 -0.126 0.000 1.004 131 I CA -0.384 60.786 61.300 -0.217 0.000 1.311 131 I CB 1.542 39.392 38.000 -0.249 0.000 1.401 131 I HN 0.702 nan 8.210 nan 0.000 0.491 132 E N 4.477 124.586 120.200 -0.151 0.000 2.206 132 E HA 0.189 4.540 4.350 0.001 0.000 0.195 132 E C -0.204 176.346 176.600 -0.083 0.000 0.935 132 E CA 0.794 57.148 56.400 -0.077 0.000 0.875 132 E CB 0.789 30.464 29.700 -0.041 0.000 0.841 132 E HN 0.383 nan 8.360 nan 0.000 0.477 133 V N 1.372 121.213 119.914 -0.122 0.000 2.932 133 V HA 0.443 4.564 4.120 0.001 0.000 0.307 133 V C -0.580 175.448 176.094 -0.111 0.000 1.147 133 V CA -0.680 61.567 62.300 -0.089 0.000 0.951 133 V CB 2.665 34.453 31.823 -0.057 0.000 1.031 133 V HN -0.021 nan 8.190 nan 0.000 0.426 134 I N 2.683 123.212 120.570 -0.068 0.000 2.499 134 I HA 0.532 4.703 4.170 0.001 0.000 0.288 134 I C -0.702 175.406 176.117 -0.015 0.000 1.048 134 I CA -0.343 60.924 61.300 -0.056 0.000 1.062 134 I CB 2.274 40.245 38.000 -0.048 0.000 1.238 134 I HN 0.683 nan 8.210 nan 0.000 0.426 135 E N 7.237 127.445 120.200 0.014 0.000 2.325 135 E HA 0.440 4.791 4.350 0.001 0.000 0.248 135 E C -0.930 175.656 176.600 -0.024 0.000 0.912 135 E CA -0.399 56.020 56.400 0.033 0.000 0.782 135 E CB 2.224 32.000 29.700 0.126 0.000 1.264 135 E HN 0.466 nan 8.360 nan 0.000 0.417 136 I N 4.168 124.695 120.570 -0.070 0.000 2.308 136 I HA 0.138 4.309 4.170 0.001 0.000 0.293 136 I C 0.101 176.097 176.117 -0.202 0.000 1.078 136 I CA -0.538 60.672 61.300 -0.149 0.000 1.292 136 I CB 0.284 38.223 38.000 -0.101 0.000 1.423 136 I HN 0.378 nan 8.210 nan 0.000 0.493 137 M N 5.909 125.275 119.600 -0.391 0.000 2.239 137 M HA 0.204 4.685 4.480 0.001 0.000 0.348 137 M C 0.403 176.484 176.300 -0.366 0.000 1.239 137 M CA 0.219 55.246 55.300 -0.454 0.000 1.114 137 M CB 0.167 32.187 32.600 -0.965 0.000 1.641 137 M HN 0.590 nan 8.290 nan 0.000 0.453 138 T N -1.709 112.730 114.554 -0.191 0.000 2.896 138 T HA 0.399 4.749 4.350 0.001 0.000 0.297 138 T C -0.682 173.992 174.700 -0.044 0.000 1.108 138 T CA -1.105 60.930 62.100 -0.109 0.000 1.004 138 T CB 2.272 71.099 68.868 -0.067 0.000 1.159 138 T HN 0.609 nan 8.240 nan 0.000 0.499 139 D N 1.187 121.579 120.400 -0.013 0.000 2.383 139 D HA 0.091 4.732 4.640 0.001 0.000 0.252 139 D C 0.113 176.422 176.300 0.015 0.000 1.166 139 D CA -0.441 53.571 54.000 0.019 0.000 0.879 139 D CB 0.785 41.602 40.800 0.028 0.000 1.164 139 D HN 0.607 nan 8.370 nan 0.000 0.462 140 R N 2.967 123.482 120.500 0.025 0.000 2.609 140 R HA 0.438 4.779 4.340 0.001 0.000 0.271 140 R C 0.906 177.217 176.300 0.019 0.000 1.403 140 R CA -0.234 55.879 56.100 0.021 0.000 1.138 140 R CB 0.202 30.518 30.300 0.027 0.000 1.142 140 R HN 0.503 nan 8.270 nan 0.000 0.559 141 G N 0.879 109.687 108.800 0.014 0.000 4.332 141 G HA2 -0.274 3.686 3.960 0.001 0.000 0.198 141 G HA3 -0.274 3.686 3.960 0.001 0.000 0.198 141 G C 0.928 175.835 174.900 0.010 0.000 1.460 141 G CA 0.035 45.143 45.100 0.013 0.000 0.900 141 G HN 0.495 nan 8.290 nan 0.000 0.325 142 S N 0.641 116.348 115.700 0.011 0.000 2.486 142 S HA 0.410 4.881 4.470 0.001 0.000 0.220 142 S C 2.157 176.760 174.600 0.005 0.000 1.011 142 S CA 1.684 59.889 58.200 0.009 0.000 0.921 142 S CB 0.398 63.605 63.200 0.012 0.000 0.785 142 S HN 2.390 nan 8.310 nan 0.000 0.517 143 G N 1.468 110.269 108.800 0.003 0.000 2.184 143 G HA2 -0.235 3.726 3.960 0.001 0.000 0.264 143 G HA3 -0.235 3.726 3.960 0.001 0.000 0.264 143 G C 0.024 174.919 174.900 -0.008 0.000 0.975 143 G CA 0.251 45.349 45.100 -0.004 0.000 0.642 143 G HN 0.499 nan 8.290 nan 0.000 0.536 144 K N 0.287 120.684 120.400 -0.004 0.000 2.382 144 K HA 0.292 4.613 4.320 0.001 0.000 0.275 144 K C 0.555 177.142 176.600 -0.021 0.000 1.009 144 K CA -0.196 56.088 56.287 -0.005 0.000 0.970 144 K CB 0.716 33.219 32.500 0.006 0.000 0.934 144 K HN 0.118 nan 8.250 nan 0.000 0.479 145 K N 2.123 122.507 120.400 -0.027 0.000 2.339 145 K HA 0.057 4.377 4.320 0.001 0.000 0.286 145 K C 1.021 177.593 176.600 -0.047 0.000 1.050 145 K CA 0.300 56.553 56.287 -0.055 0.000 0.956 145 K CB 0.477 32.950 32.500 -0.045 0.000 0.990 145 K HN 0.358 nan 8.250 nan 0.000 0.475 146 R N 1.762 122.202 120.500 -0.099 0.000 2.297 146 R HA 0.110 4.450 4.340 0.001 0.000 0.197 146 R C 0.535 176.882 176.300 0.079 0.000 0.943 146 R CA 0.534 56.629 56.100 -0.008 0.000 1.038 146 R CB 0.328 30.624 30.300 -0.007 0.000 0.957 146 R HN 0.948 nan 8.270 nan 0.000 0.484 147 G N 1.643 110.425 108.800 -0.029 0.000 2.137 147 G HA2 -0.277 3.683 3.960 0.001 0.000 0.237 147 G HA3 -0.277 3.683 3.960 0.001 0.000 0.237 147 G C -0.134 174.817 174.900 0.085 0.000 1.002 147 G CA 0.417 45.537 45.100 0.034 0.000 0.702 147 G HN 0.420 nan 8.290 nan 0.000 0.515 148 F N -2.422 117.413 119.950 -0.192 0.000 2.693 148 F HA 0.885 5.413 4.527 0.001 0.000 0.309 148 F C -0.387 175.149 175.800 -0.439 0.000 1.129 148 F CA -1.073 56.682 58.000 -0.408 0.000 0.948 148 F CB 0.774 39.435 39.000 -0.565 0.000 1.315 148 F HN 0.895 nan 8.300 nan 0.000 0.447 149 A N 1.165 123.709 122.820 -0.460 0.000 2.564 149 A HA 0.894 5.215 4.320 0.001 0.000 0.288 149 A C -2.314 174.945 177.584 -0.542 0.000 1.164 149 A CA -0.776 51.003 52.037 -0.430 0.000 0.712 149 A CB 1.437 20.304 19.000 -0.221 0.000 1.303 149 A HN 0.692 nan 8.150 nan 0.000 0.418 150 F N -0.206 119.702 119.950 -0.069 0.000 2.540 150 F HA 0.616 5.144 4.527 0.001 0.000 0.317 150 F C -0.255 175.469 175.800 -0.126 0.000 1.104 150 F CA -0.628 57.345 58.000 -0.045 0.000 0.913 150 F CB 2.558 41.574 39.000 0.026 0.000 1.170 150 F HN 0.273 nan 8.300 nan 0.000 0.450 151 V N 2.233 122.143 119.914 -0.007 0.000 2.525 151 V HA 0.471 4.591 4.120 0.001 0.000 0.299 151 V C -0.523 175.434 176.094 -0.228 0.000 1.034 151 V CA -0.694 61.464 62.300 -0.236 0.000 0.863 151 V CB 1.947 33.454 31.823 -0.527 0.000 0.999 151 V HN 0.782 nan 8.190 nan 0.000 0.423 152 T N 5.645 120.052 114.554 -0.245 0.000 2.795 152 T HA 0.696 5.047 4.350 0.001 0.000 0.282 152 T C -0.495 174.042 174.700 -0.272 0.000 0.980 152 T CA -0.034 61.984 62.100 -0.135 0.000 1.012 152 T CB 0.724 69.557 68.868 -0.058 0.000 0.936 152 T HN 0.278 nan 8.240 nan 0.000 0.457 153 F N 0.898 120.838 119.950 -0.017 0.000 2.461 153 F HA 0.381 4.909 4.527 0.001 0.000 0.332 153 F C 1.572 177.376 175.800 0.007 0.000 1.073 153 F CA -1.024 56.975 58.000 -0.003 0.000 1.017 153 F CB 0.824 39.822 39.000 -0.002 0.000 1.301 153 F HN 0.448 nan 8.300 nan 0.000 0.492 154 D N -0.699 119.841 120.400 0.234 0.000 2.305 154 D HA -0.034 4.607 4.640 0.001 0.000 0.206 154 D C -0.572 175.791 176.300 0.105 0.000 0.974 154 D CA 0.879 54.955 54.000 0.126 0.000 0.871 154 D CB 0.109 40.967 40.800 0.097 0.000 0.947 154 D HN 0.363 nan 8.370 nan 0.000 0.516 155 D N -1.667 118.798 120.400 0.108 0.000 2.757 155 D HA 0.068 4.709 4.640 0.001 0.000 0.249 155 D C 0.885 177.157 176.300 -0.047 0.000 1.168 155 D CA -0.559 53.436 54.000 -0.008 0.000 0.870 155 D CB 0.926 41.684 40.800 -0.070 0.000 1.411 155 D HN 0.115 nan 8.370 nan 0.000 0.525 156 H N 1.940 121.031 119.070 0.035 0.000 2.489 156 H HA -0.059 4.498 4.556 0.001 0.000 0.293 156 H C 1.005 176.319 175.328 -0.022 0.000 1.066 156 H CA 1.858 57.914 56.048 0.013 0.000 1.305 156 H CB 0.034 29.809 29.762 0.021 0.000 1.386 156 H HN 0.372 nan 8.280 nan 0.000 0.551 157 D N 0.068 120.120 120.400 -0.580 0.000 2.219 157 D HA -0.110 4.530 4.640 0.001 0.000 0.205 157 D C 1.899 178.107 176.300 -0.153 0.000 0.970 157 D CA 1.201 55.035 54.000 -0.277 0.000 0.851 157 D CB -0.079 40.539 40.800 -0.303 0.000 0.943 157 D HN 0.410 nan 8.370 nan 0.000 0.488 158 S N -0.962 114.603 115.700 -0.225 0.000 2.356 158 S HA -0.127 4.343 4.470 0.001 0.000 0.223 158 S C 2.161 176.471 174.600 -0.483 0.000 1.032 158 S CA 0.974 58.953 58.200 -0.367 0.000 1.005 158 S CB -0.296 62.528 63.200 -0.626 0.000 0.867 158 S HN 0.170 nan 8.310 nan 0.000 0.449 159 V N 2.583 122.249 119.914 -0.412 0.000 2.343 159 V HA -0.184 3.936 4.120 0.001 0.000 0.247 159 V C 2.055 178.076 176.094 -0.121 0.000 1.051 159 V CA 1.801 63.941 62.300 -0.265 0.000 1.036 159 V CB -0.714 31.073 31.823 -0.061 0.000 0.654 159 V HN 0.401 nan 8.190 nan 0.000 0.451 160 D N 0.030 120.411 120.400 -0.030 0.000 2.117 160 D HA -0.150 4.490 4.640 0.001 0.000 0.197 160 D C 2.222 178.536 176.300 0.024 0.000 0.987 160 D CA 1.141 55.160 54.000 0.030 0.000 0.829 160 D CB -0.245 40.615 40.800 0.100 0.000 0.961 160 D HN 0.402 nan 8.370 nan 0.000 0.460 161 K N 0.191 120.601 120.400 0.017 0.000 2.152 161 K HA -0.080 4.241 4.320 0.001 0.000 0.206 161 K C 2.218 178.877 176.600 0.098 0.000 1.048 161 K CA 0.592 56.936 56.287 0.095 0.000 0.933 161 K CB 0.051 32.654 32.500 0.171 0.000 0.721 161 K HN 0.205 nan 8.250 nan 0.000 0.447 162 I N 0.378 120.887 120.570 -0.101 0.000 2.206 162 I HA -0.212 3.958 4.170 0.001 0.000 0.239 162 I C 2.244 178.399 176.117 0.062 0.000 1.078 162 I CA 0.786 61.957 61.300 -0.215 0.000 1.367 162 I CB -0.358 37.355 38.000 -0.479 0.000 1.078 162 I HN -0.038 nan 8.210 nan 0.000 0.413 163 V N 0.619 120.551 119.914 0.029 0.000 2.720 163 V HA -0.197 3.923 4.120 0.001 0.000 0.256 163 V C 2.181 178.338 176.094 0.105 0.000 1.082 163 V CA 1.697 64.055 62.300 0.095 0.000 1.101 163 V CB -1.262 30.591 31.823 0.050 0.000 0.693 163 V HN 0.543 nan 8.190 nan 0.000 0.479 164 I N -2.506 118.119 120.570 0.093 0.000 2.761 164 I HA 0.062 4.232 4.170 0.001 0.000 0.261 164 I C 1.312 177.465 176.117 0.060 0.000 1.198 164 I CA 0.459 61.802 61.300 0.072 0.000 1.482 164 I CB -0.479 37.565 38.000 0.074 0.000 1.100 164 I HN 0.289 nan 8.210 nan 0.000 0.445 165 Q N 2.153 122.014 119.800 0.102 0.000 2.312 165 Q HA 0.143 4.484 4.340 0.001 0.000 0.236 165 Q C 0.597 176.518 176.000 -0.131 0.000 0.965 165 Q CA 0.046 55.862 55.803 0.022 0.000 0.894 165 Q CB 2.054 30.860 28.738 0.112 0.000 1.225 165 Q HN 0.295 nan 8.270 nan 0.000 0.478 166 K N 0.379 120.593 120.400 -0.309 0.000 2.099 166 K HA 0.019 4.340 4.320 0.001 0.000 0.203 166 K C -0.238 175.933 176.600 -0.715 0.000 1.047 166 K CA 0.763 56.722 56.287 -0.547 0.000 0.963 166 K CB 0.419 32.430 32.500 -0.816 0.000 0.759 166 K HN 0.362 nan 8.250 nan 0.000 0.451 167 Y N 0.276 120.377 120.300 -0.331 0.000 2.420 167 Y HA 0.373 4.923 4.550 0.001 0.000 0.334 167 Y C -0.396 175.136 175.900 -0.615 0.000 1.094 167 Y CA -0.986 56.906 58.100 -0.347 0.000 1.126 167 Y CB 1.529 39.896 38.460 -0.155 0.000 1.217 167 Y HN 0.027 nan 8.280 nan 0.000 0.462 168 H N 0.792 119.894 119.070 0.053 0.000 2.934 168 H HA 0.308 4.865 4.556 0.001 0.000 0.340 168 H C -1.136 173.872 175.328 -0.533 0.000 1.008 168 H CA -0.805 55.026 56.048 -0.361 0.000 1.317 168 H CB 1.794 31.383 29.762 -0.287 0.000 1.670 168 H HN 0.518 nan 8.280 nan 0.000 0.516 169 T N 3.496 117.656 114.554 -0.658 0.000 2.743 169 T HA 0.413 4.763 4.350 0.001 0.000 0.292 169 T C 0.308 174.715 174.700 -0.488 0.000 0.972 169 T CA -0.536 61.321 62.100 -0.404 0.000 0.967 169 T CB 0.869 69.619 68.868 -0.197 0.000 0.926 169 T HN 0.176 nan 8.240 nan 0.000 0.459 170 V N 4.026 123.751 119.914 -0.314 0.000 2.656 170 V HA 0.465 4.586 4.120 0.001 0.000 0.307 170 V C 0.537 176.514 176.094 -0.195 0.000 1.051 170 V CA -1.039 61.130 62.300 -0.218 0.000 0.893 170 V CB 1.672 33.398 31.823 -0.161 0.000 0.999 170 V HN 0.960 nan 8.190 nan 0.000 0.426 171 N N 3.255 121.808 118.700 -0.245 0.000 2.727 171 N HA -0.216 4.525 4.740 0.001 0.000 0.249 171 N C 1.051 176.349 175.510 -0.354 0.000 1.048 171 N CA 1.938 54.702 53.050 -0.477 0.000 0.714 171 N CB -1.025 37.093 38.487 -0.614 0.000 0.959 171 N HN 1.728 nan 8.380 nan 0.000 0.544 172 G N -1.752 106.854 108.800 -0.323 0.000 2.267 172 G HA2 -0.306 3.655 3.960 0.001 0.000 0.257 172 G HA3 -0.306 3.655 3.960 0.001 0.000 0.257 172 G C -0.105 174.358 174.900 -0.729 0.000 0.998 172 G CA 0.744 45.546 45.100 -0.496 0.000 0.620 172 G HN 0.770 nan 8.290 nan 0.000 0.529 173 H N -0.033 118.965 119.070 -0.120 0.000 2.865 173 H HA 0.376 4.933 4.556 0.001 0.000 0.372 173 H C 0.032 175.292 175.328 -0.114 0.000 1.173 173 H CA -0.669 55.316 56.048 -0.106 0.000 1.147 173 H CB 1.026 30.736 29.762 -0.087 0.000 1.805 173 H HN 0.238 nan 8.280 nan 0.000 0.553 174 N N 0.971 119.691 118.700 0.034 0.000 2.374 174 N HA 0.040 4.781 4.740 0.001 0.000 0.241 174 N C -0.339 175.188 175.510 0.028 0.000 1.262 174 N CA 0.446 53.495 53.050 -0.002 0.000 0.880 174 N CB 0.650 39.141 38.487 0.006 0.000 1.105 174 N HN 0.628 nan 8.380 nan 0.000 0.438 175 C N 0.509 119.834 119.300 0.043 0.000 3.171 175 C HA 0.549 5.010 4.460 0.001 0.000 0.308 175 C C -0.241 174.837 174.990 0.148 0.000 1.334 175 C CA -1.073 57.986 59.018 0.069 0.000 1.473 175 C CB 1.119 28.878 27.740 0.031 0.000 1.866 175 C HN 0.750 nan 8.230 nan 0.000 0.465 176 E N 0.740 121.029 120.200 0.149 0.000 2.156 176 E HA 0.629 4.980 4.350 0.001 0.000 0.279 176 E C -1.260 175.476 176.600 0.226 0.000 0.965 176 E CA -0.354 56.166 56.400 0.201 0.000 0.789 176 E CB 1.553 31.364 29.700 0.185 0.000 1.098 176 E HN 0.627 nan 8.360 nan 0.000 0.397 177 V N 5.074 125.143 119.914 0.258 0.000 2.448 177 V HA 0.513 4.634 4.120 0.001 0.000 0.295 177 V C -0.187 176.018 176.094 0.186 0.000 1.025 177 V CA -0.655 61.759 62.300 0.191 0.000 0.859 177 V CB 1.615 33.460 31.823 0.036 0.000 0.988 177 V HN 0.696 nan 8.190 nan 0.000 0.431 178 R N 2.358 122.990 120.500 0.220 0.000 2.867 178 R HA 0.563 4.904 4.340 0.001 0.000 0.268 178 R C -0.714 175.667 176.300 0.136 0.000 1.014 178 R CA -0.982 55.204 56.100 0.144 0.000 0.946 178 R CB 1.940 32.293 30.300 0.089 0.000 1.208 178 R HN 0.559 nan 8.270 nan 0.000 0.477 179 K N 0.917 121.363 120.400 0.076 0.000 2.350 179 K HA 0.265 4.586 4.320 0.001 0.000 0.279 179 K C -0.429 176.234 176.600 0.105 0.000 1.027 179 K CA -0.096 56.236 56.287 0.076 0.000 0.969 179 K CB 1.024 33.543 32.500 0.032 0.000 0.954 179 K HN 0.607 nan 8.250 nan 0.000 0.474 180 A N 4.810 127.724 122.820 0.158 0.000 2.444 180 A HA 0.196 4.517 4.320 0.001 0.000 0.273 180 A C -0.098 177.536 177.584 0.082 0.000 1.136 180 A CA -0.290 51.870 52.037 0.205 0.000 0.799 180 A CB -0.148 19.015 19.000 0.270 0.000 1.081 180 A HN 0.641 nan 8.150 nan 0.000 0.509 181 L N 2.957 124.208 121.223 0.047 0.000 2.325 181 L HA 0.361 4.702 4.340 0.001 0.000 0.279 181 L C 1.230 178.094 176.870 -0.011 0.000 1.054 181 L CA -0.535 54.301 54.840 -0.006 0.000 0.804 181 L CB 1.679 43.713 42.059 -0.041 0.000 1.200 181 L HN 0.924 nan 8.230 nan 0.000 0.436 182 S N 1.850 117.533 115.700 -0.028 0.000 2.598 182 S HA 0.009 4.479 4.470 0.001 0.000 0.256 182 S C 1.058 175.640 174.600 -0.030 0.000 1.350 182 S CA -0.226 57.950 58.200 -0.039 0.000 0.984 182 S CB 0.764 63.942 63.200 -0.037 0.000 0.930 182 S HN 0.768 nan 8.310 nan 0.000 0.577 183 K N 0.449 120.832 120.400 -0.028 0.000 2.063 183 K HA -0.200 4.120 4.320 0.001 0.000 0.208 183 K C 2.237 178.826 176.600 -0.020 0.000 1.048 183 K CA 1.847 58.125 56.287 -0.014 0.000 0.928 183 K CB -0.361 32.134 32.500 -0.008 0.000 0.713 183 K HN 0.772 nan 8.250 nan 0.000 0.442 184 Q N 0.098 119.884 119.800 -0.023 0.000 2.083 184 Q HA -0.121 4.220 4.340 0.001 0.000 0.198 184 Q C 1.875 177.857 176.000 -0.029 0.000 0.969 184 Q CA 1.338 57.127 55.803 -0.023 0.000 0.838 184 Q CB 0.109 28.834 28.738 -0.021 0.000 0.900 184 Q HN 0.419 nan 8.270 nan 0.000 0.436 185 E N -0.076 120.105 120.200 -0.032 0.000 2.204 185 E HA -0.159 4.191 4.350 0.001 0.000 0.195 185 E C 1.919 178.491 176.600 -0.047 0.000 0.990 185 E CA 0.680 57.057 56.400 -0.038 0.000 0.821 185 E CB 0.097 29.774 29.700 -0.038 0.000 0.750 185 E HN 0.296 nan 8.360 nan 0.000 0.477 186 M N 0.200 119.772 119.600 -0.047 0.000 2.099 186 M HA -0.087 4.393 4.480 0.001 0.000 0.262 186 M C 2.439 178.707 176.300 -0.054 0.000 1.067 186 M CA 1.245 56.508 55.300 -0.062 0.000 1.124 186 M CB -1.021 31.543 32.600 -0.059 0.000 1.353 186 M HN 0.112 nan 8.290 nan 0.000 0.410 187 A N -0.751 122.045 122.820 -0.040 0.000 1.858 187 A HA -0.154 4.166 4.320 0.001 0.000 0.216 187 A C 2.440 180.003 177.584 -0.035 0.000 1.190 187 A CA 2.273 54.289 52.037 -0.034 0.000 0.617 187 A CB -1.143 17.843 19.000 -0.025 0.000 0.827 187 A HN 0.486 nan 8.150 nan 0.000 0.443 188 S N -0.769 114.911 115.700 -0.035 0.000 2.465 188 S HA 0.005 4.475 4.470 0.001 0.000 0.241 188 S C 1.825 176.401 174.600 -0.040 0.000 1.000 188 S CA 1.415 59.594 58.200 -0.034 0.000 0.964 188 S CB -0.362 62.819 63.200 -0.032 0.000 0.763 188 S HN 0.774 nan 8.310 nan 0.000 0.512 189 A N 0.019 122.810 122.820 -0.049 0.000 2.044 189 A HA 0.377 4.698 4.320 0.001 0.000 0.213 189 A C 1.464 179.015 177.584 -0.054 0.000 1.169 189 A CA 0.185 52.188 52.037 -0.056 0.000 0.724 189 A CB -0.200 18.759 19.000 -0.070 0.000 0.840 189 A HN 0.462 nan 8.150 nan 0.000 0.463 190 S N 0.000 115.669 115.700 -0.051 0.000 2.498 190 S HA 0.000 4.471 4.470 0.001 0.000 0.327 190 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 190 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517