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 1u1p_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 0.000 176.618 176.600 0.029 0.000 0.988 8 K CA 0.000 56.303 56.287 0.027 0.000 0.838 8 K CB 0.000 32.516 32.500 0.027 0.000 1.064 9 E N 1.211 121.431 120.200 0.035 0.000 2.202 9 E HA 0.379 4.729 4.350 0.000 0.000 0.272 9 E C -2.570 174.051 176.600 0.035 0.000 0.951 9 E CA -2.118 54.304 56.400 0.037 0.000 0.813 9 E CB 1.543 31.269 29.700 0.045 0.000 1.151 9 E HN 0.239 nan 8.360 nan 0.000 0.398 10 P HA -0.117 nan 4.420 nan 0.000 0.264 10 P C 0.510 177.827 177.300 0.029 0.000 1.183 10 P CA 0.258 63.373 63.100 0.025 0.000 0.763 10 P CB 0.606 32.319 31.700 0.021 0.000 0.807 11 E N 2.855 123.067 120.200 0.020 0.000 2.130 11 E HA -0.328 4.022 4.350 0.000 0.000 0.196 11 E C 1.477 178.089 176.600 0.020 0.000 0.998 11 E CA 1.707 58.117 56.400 0.017 0.000 0.806 11 E CB 0.084 29.784 29.700 -0.001 0.000 0.738 11 E HN 0.391 nan 8.360 nan 0.000 0.459 12 Q N 0.342 120.151 119.800 0.015 0.000 2.124 12 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 12 Q C 2.168 178.197 176.000 0.048 0.000 0.977 12 Q CA 1.205 57.020 55.803 0.021 0.000 0.850 12 Q CB -0.143 28.602 28.738 0.012 0.000 0.901 12 Q HN 0.369 nan 8.270 nan 0.000 0.429 13 L N -0.501 120.752 121.223 0.050 0.000 2.554 13 L HA 0.087 4.428 4.340 0.000 0.000 0.226 13 L C 1.646 178.565 176.870 0.082 0.000 1.137 13 L CA 0.404 55.283 54.840 0.065 0.000 0.863 13 L CB -0.015 42.079 42.059 0.058 0.000 0.985 13 L HN 0.079 nan 8.230 nan 0.000 0.451 14 R N -0.078 120.473 120.500 0.085 0.000 2.362 14 R HA 0.108 4.448 4.340 0.000 0.000 0.227 14 R C 0.435 176.819 176.300 0.140 0.000 0.905 14 R CA -0.027 56.143 56.100 0.117 0.000 1.067 14 R CB 0.403 30.765 30.300 0.104 0.000 1.078 14 R HN 0.094 nan 8.270 nan 0.000 0.516 15 K N 1.165 121.634 120.400 0.115 0.000 2.207 15 K HA 0.411 4.731 4.320 0.000 0.000 0.255 15 K C -1.104 175.595 176.600 0.165 0.000 0.941 15 K CA -0.460 55.903 56.287 0.126 0.000 0.825 15 K CB 1.174 33.733 32.500 0.098 0.000 1.119 15 K HN -0.088 nan 8.250 nan 0.000 0.430 16 L N 4.382 125.696 121.223 0.151 0.000 2.365 16 L HA 0.469 4.809 4.340 0.000 0.000 0.273 16 L C -0.678 176.268 176.870 0.126 0.000 1.000 16 L CA -1.145 53.764 54.840 0.115 0.000 0.819 16 L CB 1.486 43.531 42.059 -0.022 0.000 1.284 16 L HN 0.647 nan 8.230 nan 0.000 0.418 17 F N 4.728 124.650 119.950 -0.046 0.000 2.410 17 F HA 0.477 5.004 4.527 0.000 0.000 0.348 17 F C -0.358 175.256 175.800 -0.310 0.000 1.106 17 F CA -0.500 57.297 58.000 -0.338 0.000 1.163 17 F CB 0.677 39.518 39.000 -0.266 0.000 1.129 17 F HN 0.134 nan 8.300 nan 0.000 0.516 18 I N 6.635 126.627 120.570 -0.964 0.000 2.359 18 I HA 0.323 4.493 4.170 0.000 0.000 0.284 18 I C 0.509 176.148 176.117 -0.798 0.000 1.018 18 I CA -0.390 60.530 61.300 -0.633 0.000 1.173 18 I CB 0.386 38.116 38.000 -0.450 0.000 1.326 18 I HN 0.731 nan 8.210 nan 0.000 0.462 19 G N 2.869 111.374 108.800 -0.492 0.000 2.462 19 G HA2 0.524 4.485 3.960 0.000 0.000 0.319 19 G HA3 0.524 4.485 3.960 0.000 0.000 0.319 19 G C 0.668 175.524 174.900 -0.074 0.000 1.171 19 G CA -0.158 44.795 45.100 -0.244 0.000 0.920 19 G HN 0.985 nan 8.290 nan 0.000 0.499 20 G N -0.868 107.923 108.800 -0.015 0.000 2.176 20 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 20 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 20 G C 0.389 175.265 174.900 -0.040 0.000 1.024 20 G CA 0.250 45.347 45.100 -0.005 0.000 0.755 20 G HN 0.668 nan 8.290 nan 0.000 0.507 21 L N 0.765 121.951 121.223 -0.061 0.000 2.456 21 L HA 0.348 4.688 4.340 0.000 0.000 0.272 21 L C 1.516 178.320 176.870 -0.111 0.000 1.189 21 L CA 0.253 55.040 54.840 -0.089 0.000 0.846 21 L CB 0.995 42.992 42.059 -0.103 0.000 1.111 21 L HN 0.336 nan 8.230 nan 0.000 0.475 22 S N 1.658 117.248 115.700 -0.183 0.000 2.560 22 S HA 0.009 4.479 4.470 0.000 0.000 0.284 22 S C 1.128 175.541 174.600 -0.311 0.000 1.327 22 S CA -0.513 57.468 58.200 -0.366 0.000 1.055 22 S CB 0.351 63.297 63.200 -0.424 0.000 0.868 22 S HN 0.416 nan 8.310 nan 0.000 0.506 23 F N 2.298 122.238 119.950 -0.017 0.000 2.449 23 F HA 0.088 4.615 4.527 0.000 0.000 0.299 23 F C 1.539 177.325 175.800 -0.023 0.000 1.092 23 F CA 0.864 58.852 58.000 -0.020 0.000 1.446 23 F CB -0.858 38.135 39.000 -0.012 0.000 1.084 23 F HN 0.652 nan 8.300 nan 0.000 0.567 24 E N -0.064 120.117 120.200 -0.031 0.000 2.474 24 E HA 0.051 4.401 4.350 0.000 0.000 0.194 24 E C 0.261 176.852 176.600 -0.014 0.000 1.041 24 E CA 0.168 56.599 56.400 0.052 0.000 0.874 24 E CB 0.039 29.744 29.700 0.008 0.000 0.914 24 E HN 0.239 nan 8.360 nan 0.000 0.498 25 T N 2.093 116.611 114.554 -0.060 0.000 2.888 25 T HA 0.109 4.459 4.350 0.000 0.000 0.301 25 T C 0.384 175.068 174.700 -0.026 0.000 1.001 25 T CA 0.129 62.200 62.100 -0.048 0.000 1.147 25 T CB 0.932 69.759 68.868 -0.068 0.000 0.931 25 T HN 0.172 nan 8.240 nan 0.000 0.541 26 T N -0.300 114.246 114.554 -0.013 0.000 2.910 26 T HA 0.388 4.738 4.350 0.000 0.000 0.287 26 T C 0.676 175.373 174.700 -0.005 0.000 1.050 26 T CA -0.950 61.144 62.100 -0.010 0.000 1.011 26 T CB 1.241 70.109 68.868 0.000 0.000 1.195 26 T HN 0.257 nan 8.240 nan 0.000 0.540 27 D N 0.308 120.704 120.400 -0.007 0.000 2.123 27 D HA -0.105 4.535 4.640 0.000 0.000 0.196 27 D C 1.982 178.293 176.300 0.018 0.000 0.992 27 D CA 1.212 55.212 54.000 0.001 0.000 0.833 27 D CB -0.031 40.767 40.800 -0.004 0.000 0.954 27 D HN 0.577 nan 8.370 nan 0.000 0.455 28 E N 0.452 120.662 120.200 0.016 0.000 2.047 28 E HA -0.114 4.236 4.350 0.000 0.000 0.191 28 E C 2.254 178.876 176.600 0.036 0.000 0.987 28 E CA 1.176 57.590 56.400 0.023 0.000 0.799 28 E CB -0.313 29.396 29.700 0.015 0.000 0.752 28 E HN 0.360 nan 8.360 nan 0.000 0.449 29 S N 0.878 116.598 115.700 0.033 0.000 2.406 29 S HA -0.100 4.370 4.470 0.000 0.000 0.228 29 S C 2.086 176.736 174.600 0.082 0.000 1.020 29 S CA 0.577 58.803 58.200 0.042 0.000 0.965 29 S CB -0.330 62.881 63.200 0.018 0.000 0.798 29 S HN 0.108 nan 8.310 nan 0.000 0.488 30 L N 2.230 123.508 121.223 0.091 0.000 2.046 30 L HA 0.112 4.452 4.340 0.000 0.000 0.208 30 L C 2.755 179.782 176.870 0.262 0.000 1.077 30 L CA 1.833 56.782 54.840 0.182 0.000 0.747 30 L CB -0.823 41.308 42.059 0.119 0.000 0.896 30 L HN 0.361 nan 8.230 nan 0.000 0.432 31 R N -1.322 119.269 120.500 0.152 0.000 2.081 31 R HA -0.167 4.173 4.340 0.000 0.000 0.235 31 R C 2.474 178.851 176.300 0.128 0.000 1.131 31 R CA 1.567 57.746 56.100 0.131 0.000 0.960 31 R CB -0.506 29.831 30.300 0.062 0.000 0.856 31 R HN 0.452 nan 8.270 nan 0.000 0.436 32 S N -0.399 115.358 115.700 0.095 0.000 2.383 32 S HA -0.242 4.228 4.470 0.000 0.000 0.229 32 S C 1.800 176.434 174.600 0.056 0.000 1.030 32 S CA 1.842 60.077 58.200 0.058 0.000 1.002 32 S CB -0.364 62.863 63.200 0.045 0.000 0.829 32 S HN 0.651 nan 8.310 nan 0.000 0.467 33 H N -0.339 118.740 119.070 0.015 0.000 2.268 33 H HA 0.076 4.632 4.556 0.000 0.000 0.304 33 H C 1.557 176.906 175.328 0.035 0.000 1.064 33 H CA 2.230 58.250 56.048 -0.046 0.000 1.316 33 H CB -0.631 29.022 29.762 -0.182 0.000 1.386 33 H HN 0.467 nan 8.280 nan 0.000 0.496 34 F N 1.219 121.362 119.950 0.322 0.000 2.451 34 F HA -0.024 4.503 4.527 0.001 0.000 0.299 34 F C 2.146 178.165 175.800 0.365 0.000 1.101 34 F CA 0.928 59.185 58.000 0.428 0.000 1.436 34 F CB -0.156 39.006 39.000 0.270 0.000 1.074 34 F HN 0.358 nan 8.300 nan 0.000 0.553 35 E N -0.178 120.174 120.200 0.254 0.000 2.472 35 E HA -0.185 4.165 4.350 0.000 0.000 0.200 35 E C 1.794 178.412 176.600 0.030 0.000 1.046 35 E CA 0.305 56.804 56.400 0.164 0.000 0.871 35 E CB -0.207 29.530 29.700 0.063 0.000 0.806 35 E HN 0.588 nan 8.360 nan 0.000 0.533 36 Q N -0.735 118.932 119.800 -0.223 0.000 2.364 36 Q HA -0.115 4.225 4.340 0.000 0.000 0.207 36 Q C 0.961 176.489 176.000 -0.787 0.000 0.970 36 Q CA 0.737 56.113 55.803 -0.711 0.000 0.888 36 Q CB 0.185 28.054 28.738 -1.448 0.000 0.951 36 Q HN 0.448 nan 8.270 nan 0.000 0.469 37 W N -0.094 121.290 121.300 0.139 0.000 2.991 37 W HA 0.440 5.100 4.660 0.000 0.000 0.391 37 W C 0.411 176.949 176.519 0.030 0.000 1.054 37 W CA 0.462 57.845 57.345 0.063 0.000 1.856 37 W CB 1.024 30.500 29.460 0.026 0.000 1.132 37 W HN 0.056 nan 8.180 nan 0.000 0.601 38 G N 0.056 109.053 108.800 0.329 0.000 2.356 38 G HA2 0.032 3.992 3.960 0.000 0.000 0.300 38 G HA3 0.032 3.992 3.960 0.000 0.000 0.300 38 G C -1.114 174.022 174.900 0.394 0.000 1.331 38 G CA -0.987 44.313 45.100 0.334 0.000 0.905 38 G HN -0.280 nan 8.290 nan 0.000 0.587 39 T N 1.521 116.254 114.554 0.298 0.000 2.737 39 T HA 0.492 4.842 4.350 0.000 0.000 0.296 39 T C 0.633 175.425 174.700 0.154 0.000 0.922 39 T CA 0.067 62.275 62.100 0.180 0.000 1.079 39 T CB 0.350 69.289 68.868 0.119 0.000 0.892 39 T HN 0.457 nan 8.240 nan 0.000 0.514 40 L N 3.815 125.056 121.223 0.029 0.000 2.292 40 L HA 0.311 4.651 4.340 0.000 0.000 0.284 40 L C 1.765 178.612 176.870 -0.038 0.000 1.065 40 L CA -0.556 54.221 54.840 -0.104 0.000 0.806 40 L CB 1.125 43.089 42.059 -0.158 0.000 1.175 40 L HN 0.789 nan 8.230 nan 0.000 0.431 41 T N -2.961 111.571 114.554 -0.038 0.000 3.044 41 T HA 0.141 4.491 4.350 0.000 0.000 0.250 41 T C 0.086 174.772 174.700 -0.023 0.000 1.081 41 T CA -0.118 61.975 62.100 -0.011 0.000 1.040 41 T CB 0.172 69.045 68.868 0.008 0.000 0.962 41 T HN 0.525 nan 8.240 nan 0.000 0.506 42 D N -0.702 119.670 120.400 -0.047 0.000 2.769 42 D HA 0.447 5.087 4.640 0.000 0.000 0.219 42 D C -1.995 174.274 176.300 -0.052 0.000 1.245 42 D CA -0.592 53.386 54.000 -0.037 0.000 0.801 42 D CB 1.866 42.648 40.800 -0.029 0.000 1.598 42 D HN 0.167 nan 8.370 nan 0.000 0.485 43 C N 3.905 123.188 119.300 -0.028 0.000 2.832 43 C HA 0.798 5.259 4.460 0.000 0.000 0.383 43 C C -1.852 173.137 174.990 -0.003 0.000 1.046 43 C CA -0.293 58.710 59.018 -0.025 0.000 1.242 43 C CB 0.055 27.781 27.740 -0.022 0.000 1.693 43 C HN 0.509 nan 8.230 nan 0.000 0.497 44 V N 6.777 126.697 119.914 0.010 0.000 3.000 44 V HA 0.689 4.809 4.120 0.000 0.000 0.300 44 V C -1.219 174.855 176.094 -0.033 0.000 1.251 44 V CA -0.305 61.997 62.300 0.003 0.000 0.972 44 V CB 2.527 34.363 31.823 0.022 0.000 1.065 44 V HN 0.769 nan 8.190 nan 0.000 0.431 45 V N 7.073 126.941 119.914 -0.076 0.000 2.394 45 V HA 0.463 4.584 4.120 0.000 0.000 0.282 45 V C 0.274 176.244 176.094 -0.206 0.000 1.031 45 V CA -0.502 61.702 62.300 -0.161 0.000 0.881 45 V CB 1.458 33.207 31.823 -0.123 0.000 0.982 45 V HN 0.883 nan 8.190 nan 0.000 0.451 46 M N 5.784 125.139 119.600 -0.408 0.000 2.200 46 M HA 0.407 4.887 4.480 0.000 0.000 0.355 46 M C 0.162 176.261 176.300 -0.335 0.000 1.283 46 M CA 0.684 55.721 55.300 -0.439 0.000 1.124 46 M CB 0.118 32.149 32.600 -0.949 0.000 1.625 46 M HN 0.524 nan 8.290 nan 0.000 0.463 47 R N 0.797 121.196 120.500 -0.168 0.000 2.888 47 R HA 0.369 4.710 4.340 0.000 0.000 0.266 47 R C -1.106 175.168 176.300 -0.043 0.000 1.020 47 R CA -1.108 54.935 56.100 -0.095 0.000 0.963 47 R CB 1.306 31.570 30.300 -0.060 0.000 1.197 47 R HN 0.568 nan 8.270 nan 0.000 0.481 48 D N 1.636 122.026 120.400 -0.017 0.000 2.358 48 D HA 0.078 4.718 4.640 0.000 0.000 0.258 48 D C -1.624 174.679 176.300 0.005 0.000 1.223 48 D CA -1.609 52.395 54.000 0.008 0.000 0.886 48 D CB 1.208 42.016 40.800 0.013 0.000 1.120 48 D HN 0.100 nan 8.370 nan 0.000 0.482 49 P HA -0.173 nan 4.420 nan 0.000 0.217 49 P C 0.495 177.800 177.300 0.007 0.000 1.148 49 P CA 1.084 64.190 63.100 0.010 0.000 0.834 49 P CB 0.230 31.941 31.700 0.017 0.000 0.783 50 N N -1.946 116.759 118.700 0.008 0.000 2.319 50 N HA -0.078 4.662 4.740 0.000 0.000 0.189 50 N C 1.521 177.032 175.510 0.002 0.000 1.042 50 N CA 1.687 54.740 53.050 0.006 0.000 0.879 50 N CB -0.750 37.742 38.487 0.008 0.000 1.052 50 N HN 0.007 nan 8.380 nan 0.000 0.446 51 T N -1.561 112.994 114.554 0.002 0.000 3.113 51 T HA 0.090 4.440 4.350 0.000 0.000 0.263 51 T C 0.617 175.315 174.700 -0.004 0.000 1.143 51 T CA 0.488 62.587 62.100 -0.002 0.000 1.090 51 T CB -0.119 68.748 68.868 -0.002 0.000 0.922 51 T HN 0.154 nan 8.240 nan 0.000 0.521 52 K N -0.626 119.772 120.400 -0.004 0.000 3.529 52 K HA -0.134 4.186 4.320 0.000 0.000 0.313 52 K C 0.202 176.796 176.600 -0.010 0.000 1.316 52 K CA 0.748 57.030 56.287 -0.008 0.000 0.988 52 K CB -1.326 31.170 32.500 -0.006 0.000 1.252 52 K HN 0.468 nan 8.250 nan 0.000 0.438 53 R N 1.409 121.906 120.500 -0.006 0.000 2.679 53 R HA 0.079 4.420 4.340 0.000 0.000 0.268 53 R C 0.716 177.011 176.300 -0.008 0.000 1.044 53 R CA 0.210 56.309 56.100 -0.002 0.000 1.105 53 R CB 0.652 30.952 30.300 0.000 0.000 0.989 53 R HN 0.195 nan 8.270 nan 0.000 0.447 54 S N 1.487 117.188 115.700 0.002 0.000 2.549 54 S HA 0.058 4.528 4.470 0.000 0.000 0.279 54 S C 1.058 175.645 174.600 -0.021 0.000 1.321 54 S CA -0.222 57.961 58.200 -0.029 0.000 1.054 54 S CB 0.510 63.709 63.200 -0.000 0.000 0.899 54 S HN 0.477 nan 8.310 nan 0.000 0.497 55 R N 2.978 123.422 120.500 -0.094 0.000 2.310 55 R HA 0.165 4.505 4.340 0.000 0.000 0.202 55 R C 1.530 177.889 176.300 0.097 0.000 0.933 55 R CA 0.555 56.655 56.100 0.000 0.000 1.054 55 R CB -0.179 30.111 30.300 -0.017 0.000 0.985 55 R HN 1.003 nan 8.270 nan 0.000 0.489 56 G N 1.366 110.169 108.800 0.004 0.000 2.132 56 G HA2 -0.278 3.682 3.960 0.000 0.000 0.234 56 G HA3 -0.278 3.682 3.960 0.000 0.000 0.234 56 G C -0.132 174.812 174.900 0.074 0.000 0.989 56 G CA 0.363 45.498 45.100 0.057 0.000 0.676 56 G HN 0.412 nan 8.290 nan 0.000 0.522 57 F N -2.133 117.706 119.950 -0.184 0.000 2.693 57 F HA 0.813 5.340 4.527 -0.000 0.000 0.309 57 F C 0.118 175.662 175.800 -0.426 0.000 1.129 57 F CA -0.602 57.143 58.000 -0.425 0.000 0.948 57 F CB 0.893 39.578 39.000 -0.525 0.000 1.315 57 F HN 0.736 nan 8.300 nan 0.000 0.447 58 G N 0.501 108.981 108.800 -0.533 0.000 2.749 58 G HA2 0.720 4.680 3.960 0.000 0.000 0.300 58 G HA3 0.720 4.680 3.960 0.000 0.000 0.300 58 G C -2.507 172.006 174.900 -0.646 0.000 1.352 58 G CA -1.019 43.811 45.100 -0.451 0.000 0.789 58 G HN 0.630 nan 8.290 nan 0.000 0.509 59 F N -0.497 119.366 119.950 -0.144 0.000 2.588 59 F HA 0.630 5.157 4.527 0.001 0.000 0.310 59 F C 0.043 175.736 175.800 -0.178 0.000 1.082 59 F CA -0.849 57.076 58.000 -0.125 0.000 0.929 59 F CB 2.735 41.723 39.000 -0.021 0.000 1.254 59 F HN 0.428 nan 8.300 nan 0.000 0.455 60 V N -0.899 118.981 119.914 -0.057 0.000 2.709 60 V HA 0.870 4.990 4.120 0.000 0.000 0.308 60 V C -0.848 175.146 176.094 -0.167 0.000 1.062 60 V CA -0.458 61.718 62.300 -0.207 0.000 0.901 60 V CB 1.461 33.002 31.823 -0.469 0.000 1.003 60 V HN 0.742 nan 8.190 nan 0.000 0.425 61 T N 4.560 118.999 114.554 -0.192 0.000 2.841 61 T HA 0.674 5.024 4.350 0.000 0.000 0.285 61 T C -1.014 173.586 174.700 -0.167 0.000 0.991 61 T CA -0.141 61.902 62.100 -0.096 0.000 0.966 61 T CB 1.066 69.920 68.868 -0.024 0.000 0.962 61 T HN 0.648 nan 8.240 nan 0.000 0.438 62 Y N 0.527 120.856 120.300 0.049 0.000 2.458 62 Y HA 0.537 5.087 4.550 0.000 0.000 0.322 62 Y C 1.585 177.516 175.900 0.051 0.000 1.259 62 Y CA -0.989 57.149 58.100 0.063 0.000 1.302 62 Y CB 0.794 39.303 38.460 0.082 0.000 1.314 62 Y HN 0.736 nan 8.280 nan 0.000 0.509 63 A N 0.154 123.117 122.820 0.238 0.000 2.067 63 A HA 0.041 4.361 4.320 0.000 0.000 0.219 63 A C 0.786 178.442 177.584 0.120 0.000 1.158 63 A CA 1.689 53.809 52.037 0.138 0.000 0.661 63 A CB -0.761 18.307 19.000 0.113 0.000 0.801 63 A HN 0.701 nan 8.150 nan 0.000 0.452 64 T N -6.103 108.535 114.554 0.140 0.000 2.883 64 T HA 0.447 4.797 4.350 0.000 0.000 0.301 64 T C 0.521 175.272 174.700 0.084 0.000 1.158 64 T CA 0.018 62.172 62.100 0.091 0.000 1.007 64 T CB 1.449 70.353 68.868 0.060 0.000 1.186 64 T HN 0.026 nan 8.240 nan 0.000 0.499 65 V N 0.974 120.925 119.914 0.061 0.000 2.626 65 V HA -0.050 4.070 4.120 0.000 0.000 0.252 65 V C 2.709 178.811 176.094 0.013 0.000 1.067 65 V CA 2.062 64.392 62.300 0.050 0.000 1.081 65 V CB -0.860 30.992 31.823 0.049 0.000 0.686 65 V HN 1.052 nan 8.190 nan 0.000 0.468 66 E N 0.307 120.511 120.200 0.007 0.000 2.110 66 E HA -0.251 4.099 4.350 0.000 0.000 0.193 66 E C 2.164 178.732 176.600 -0.052 0.000 0.988 66 E CA 1.469 57.862 56.400 -0.012 0.000 0.804 66 E CB 0.021 29.721 29.700 0.001 0.000 0.745 66 E HN 0.715 nan 8.360 nan 0.000 0.458 67 E N -0.299 119.848 120.200 -0.089 0.000 2.107 67 E HA -0.133 4.217 4.350 0.000 0.000 0.191 67 E C 2.167 178.479 176.600 -0.479 0.000 0.982 67 E CA 0.940 57.187 56.400 -0.254 0.000 0.809 67 E CB 0.191 29.736 29.700 -0.257 0.000 0.756 67 E HN 0.127 nan 8.360 nan 0.000 0.459 68 V N 2.146 121.886 119.914 -0.290 0.000 2.287 68 V HA -0.263 3.857 4.120 0.000 0.000 0.248 68 V C 1.690 177.716 176.094 -0.114 0.000 1.053 68 V CA 2.004 64.210 62.300 -0.158 0.000 1.027 68 V CB -0.432 31.423 31.823 0.053 0.000 0.646 68 V HN 0.208 nan 8.190 nan 0.000 0.447 69 D N 0.345 120.701 120.400 -0.073 0.000 2.144 69 D HA -0.127 4.513 4.640 0.000 0.000 0.199 69 D C 2.216 178.479 176.300 -0.062 0.000 0.984 69 D CA 1.620 55.592 54.000 -0.046 0.000 0.834 69 D CB -0.327 40.459 40.800 -0.024 0.000 0.955 69 D HN 0.454 nan 8.370 nan 0.000 0.465 70 A N 1.076 123.852 122.820 -0.072 0.000 1.902 70 A HA -0.046 4.274 4.320 0.000 0.000 0.217 70 A C 2.333 179.831 177.584 -0.144 0.000 1.181 70 A CA 2.202 54.224 52.037 -0.024 0.000 0.623 70 A CB -0.719 18.327 19.000 0.076 0.000 0.818 70 A HN 0.236 nan 8.150 nan 0.000 0.443 71 A N -0.826 121.860 122.820 -0.223 0.000 1.877 71 A HA -0.143 4.177 4.320 0.000 0.000 0.216 71 A C 2.147 179.639 177.584 -0.153 0.000 1.186 71 A CA 2.070 53.896 52.037 -0.352 0.000 0.620 71 A CB -0.496 18.460 19.000 -0.073 0.000 0.822 71 A HN 0.412 nan 8.150 nan 0.000 0.443 72 M N 0.330 119.889 119.600 -0.068 0.000 2.213 72 M HA -0.072 4.409 4.480 0.000 0.000 0.263 72 M C 1.182 177.457 176.300 -0.042 0.000 1.062 72 M CA 0.978 56.270 55.300 -0.013 0.000 1.105 72 M CB -1.502 31.087 32.600 -0.017 0.000 1.385 72 M HN 0.382 nan 8.290 nan 0.000 0.417 73 N N 0.428 119.084 118.700 -0.073 0.000 2.494 73 N HA 0.035 4.776 4.740 0.000 0.000 0.182 73 N C 1.254 176.706 175.510 -0.097 0.000 1.076 73 N CA 0.802 53.815 53.050 -0.063 0.000 0.908 73 N CB 0.024 38.491 38.487 -0.033 0.000 0.967 73 N HN 0.305 nan 8.380 nan 0.000 0.449 74 A N 0.457 123.157 122.820 -0.200 0.000 2.275 74 A HA 0.131 4.451 4.320 0.000 0.000 0.212 74 A C 0.919 178.208 177.584 -0.491 0.000 1.201 74 A CA -0.220 51.617 52.037 -0.334 0.000 0.843 74 A CB 0.045 18.623 19.000 -0.702 0.000 0.873 74 A HN 0.091 nan 8.150 nan 0.000 0.492 75 R N 0.883 121.216 120.500 -0.279 0.000 2.756 75 R HA 0.282 4.622 4.340 0.000 0.000 0.264 75 R C -2.339 173.865 176.300 -0.161 0.000 1.026 75 R CA -1.012 54.968 56.100 -0.199 0.000 1.121 75 R CB -0.209 30.098 30.300 0.011 0.000 0.999 75 R HN 0.182 nan 8.270 nan 0.000 0.449 76 P HA 0.117 nan 4.420 nan 0.000 0.278 76 P C -1.007 176.183 177.300 -0.183 0.000 1.238 76 P CA -0.026 63.028 63.100 -0.076 0.000 0.794 76 P CB 0.714 32.402 31.700 -0.020 0.000 0.955 77 H N 1.389 120.465 119.070 0.009 0.000 2.469 77 H HA 0.353 4.909 4.556 0.000 0.000 0.342 77 H C -0.289 174.992 175.328 -0.079 0.000 1.115 77 H CA -0.424 55.621 56.048 -0.005 0.000 1.204 77 H CB 2.011 31.788 29.762 0.024 0.000 1.492 77 H HN 0.334 nan 8.280 nan 0.000 0.499 78 K N 3.332 123.712 120.400 -0.035 0.000 2.483 78 K HA 0.374 4.694 4.320 0.000 0.000 0.256 78 K C -1.496 174.927 176.600 -0.294 0.000 0.961 78 K CA -0.593 55.632 56.287 -0.104 0.000 0.873 78 K CB 1.013 33.492 32.500 -0.036 0.000 1.107 78 K HN 0.249 nan 8.250 nan 0.000 0.432 79 V N 4.270 124.002 119.914 -0.303 0.000 2.384 79 V HA 0.179 4.299 4.120 0.000 0.000 0.287 79 V C -0.298 175.693 176.094 -0.171 0.000 1.020 79 V CA -0.630 61.465 62.300 -0.341 0.000 0.850 79 V CB 1.465 33.105 31.823 -0.306 0.000 0.987 79 V HN 0.979 nan 8.190 nan 0.000 0.436 80 D N 4.276 124.605 120.400 -0.119 0.000 2.708 80 D HA -0.197 4.443 4.640 0.000 0.000 0.236 80 D C 1.324 177.564 176.300 -0.099 0.000 1.146 80 D CA 1.510 55.456 54.000 -0.090 0.000 0.662 80 D CB -0.986 39.753 40.800 -0.100 0.000 1.059 80 D HN 1.432 nan 8.370 nan 0.000 0.428 81 G N -0.254 108.498 108.800 -0.080 0.000 2.168 81 G HA2 -0.380 3.580 3.960 0.000 0.000 0.263 81 G HA3 -0.380 3.580 3.960 0.000 0.000 0.263 81 G C 0.337 175.189 174.900 -0.079 0.000 0.977 81 G CA 0.819 45.878 45.100 -0.068 0.000 0.659 81 G HN 0.633 nan 8.290 nan 0.000 0.533 82 R N -0.138 120.301 120.500 -0.101 0.000 2.534 82 R HA 0.623 4.963 4.340 0.000 0.000 0.301 82 R C -0.101 176.154 176.300 -0.074 0.000 0.961 82 R CA -0.654 55.389 56.100 -0.094 0.000 0.871 82 R CB 1.652 31.872 30.300 -0.134 0.000 1.170 82 R HN 0.242 nan 8.270 nan 0.000 0.446 83 V N 6.129 126.017 119.914 -0.043 0.000 2.439 83 V HA 0.208 4.328 4.120 0.000 0.000 0.271 83 V C 0.469 176.558 176.094 -0.009 0.000 1.040 83 V CA -0.164 62.125 62.300 -0.018 0.000 1.002 83 V CB 0.589 32.411 31.823 -0.001 0.000 1.000 83 V HN 0.640 nan 8.190 nan 0.000 0.477 84 V N 2.365 122.284 119.914 0.009 0.000 3.193 84 V HA 0.688 4.808 4.120 0.000 0.000 0.320 84 V C -0.185 175.949 176.094 0.066 0.000 1.112 84 V CA -0.854 61.458 62.300 0.020 0.000 1.026 84 V CB 1.936 33.767 31.823 0.013 0.000 1.128 84 V HN 0.856 nan 8.190 nan 0.000 0.452 85 E N 1.926 122.157 120.200 0.052 0.000 2.255 85 E HA 0.515 4.865 4.350 0.000 0.000 0.245 85 E C -2.849 173.806 176.600 0.091 0.000 0.909 85 E CA -2.174 54.278 56.400 0.086 0.000 0.747 85 E CB 1.864 31.603 29.700 0.066 0.000 1.215 85 E HN 0.653 nan 8.360 nan 0.000 0.424 86 P HA 0.191 nan 4.420 nan 0.000 0.280 86 P C -1.346 176.046 177.300 0.153 0.000 1.244 86 P CA -0.250 62.887 63.100 0.062 0.000 0.784 86 P CB 0.829 32.555 31.700 0.043 0.000 0.913 87 K N 2.013 122.514 120.400 0.169 0.000 2.508 87 K HA 0.445 4.766 4.320 0.000 0.000 0.260 87 K C -0.436 176.264 176.600 0.166 0.000 0.949 87 K CA -1.061 55.347 56.287 0.203 0.000 0.834 87 K CB 1.876 34.482 32.500 0.177 0.000 1.365 87 K HN 0.206 nan 8.250 nan 0.000 0.437 88 R N 0.902 121.485 120.500 0.139 0.000 2.570 88 R HA 0.097 4.437 4.340 0.000 0.000 0.277 88 R C -0.126 176.257 176.300 0.137 0.000 1.039 88 R CA -0.108 56.065 56.100 0.121 0.000 1.065 88 R CB 0.197 30.552 30.300 0.092 0.000 0.964 88 R HN 0.749 nan 8.270 nan 0.000 0.428 89 A N 3.620 126.546 122.820 0.177 0.000 2.451 89 A HA 0.222 4.542 4.320 0.000 0.000 0.266 89 A C 0.215 177.880 177.584 0.136 0.000 1.119 89 A CA -0.465 51.709 52.037 0.227 0.000 0.786 89 A CB 0.385 19.568 19.000 0.306 0.000 1.061 89 A HN 0.448 nan 8.150 nan 0.000 0.503 90 V N 4.284 124.264 119.914 0.110 0.000 2.432 90 V HA 0.250 4.370 4.120 0.000 0.000 0.271 90 V C 1.086 177.241 176.094 0.100 0.000 1.046 90 V CA 0.108 62.470 62.300 0.103 0.000 0.945 90 V CB 0.883 32.806 31.823 0.166 0.000 0.992 90 V HN 1.118 nan 8.190 nan 0.000 0.471 91 S N 5.645 121.380 115.700 0.059 0.000 2.559 91 S HA 0.084 4.554 4.470 0.000 0.000 0.282 91 S C 1.206 175.831 174.600 0.041 0.000 1.336 91 S CA -0.053 58.167 58.200 0.032 0.000 1.037 91 S CB 0.426 63.632 63.200 0.010 0.000 0.853 91 S HN 0.675 nan 8.310 nan 0.000 0.523 92 R N 1.000 121.513 120.500 0.022 0.000 2.105 92 R HA -0.149 4.191 4.340 0.000 0.000 0.239 92 R C 2.456 178.764 176.300 0.014 0.000 1.135 92 R CA 1.863 57.979 56.100 0.028 0.000 0.967 92 R CB -0.424 29.883 30.300 0.011 0.000 0.861 92 R HN 0.923 nan 8.270 nan 0.000 0.442 93 E N 0.743 120.944 120.200 0.001 0.000 2.031 93 E HA -0.207 4.143 4.350 0.000 0.000 0.193 93 E C 1.040 177.628 176.600 -0.019 0.000 0.994 93 E CA 1.540 57.934 56.400 -0.009 0.000 0.800 93 E CB 0.079 29.772 29.700 -0.012 0.000 0.752 93 E HN 0.231 nan 8.360 nan 0.000 0.447 94 D N -0.072 120.319 120.400 -0.016 0.000 2.269 94 D HA -0.092 4.548 4.640 0.000 0.000 0.208 94 D C 1.959 178.217 176.300 -0.070 0.000 0.963 94 D CA 1.087 55.068 54.000 -0.033 0.000 0.864 94 D CB -0.123 40.667 40.800 -0.017 0.000 0.936 94 D HN 0.181 nan 8.370 nan 0.000 0.505 95 S N -0.124 115.550 115.700 -0.043 0.000 2.603 95 S HA -0.076 4.394 4.470 0.000 0.000 0.229 95 S C 1.558 176.053 174.600 -0.176 0.000 0.972 95 S CA 0.400 58.521 58.200 -0.132 0.000 0.935 95 S CB 0.040 63.327 63.200 0.145 0.000 0.769 95 S HN 0.051 nan 8.310 nan 0.000 0.536 96 Q N 0.932 120.672 119.800 -0.100 0.000 2.389 96 Q HA 0.199 4.539 4.340 0.000 0.000 0.204 96 Q C 0.392 176.329 176.000 -0.106 0.000 0.944 96 Q CA 0.433 56.185 55.803 -0.084 0.000 0.908 96 Q CB -0.046 28.663 28.738 -0.049 0.000 1.002 96 Q HN 0.598 nan 8.270 nan 0.000 0.493 97 R N 1.642 122.065 120.500 -0.128 0.000 2.490 97 R HA 0.277 4.617 4.340 0.000 0.000 0.280 97 R C -2.250 173.959 176.300 -0.150 0.000 1.077 97 R CA -1.826 54.202 56.100 -0.120 0.000 1.065 97 R CB -0.542 29.695 30.300 -0.106 0.000 1.003 97 R HN -0.074 nan 8.270 nan 0.000 0.470 98 P HA 0.029 nan 4.420 nan 0.000 0.267 98 P C 0.634 177.860 177.300 -0.122 0.000 1.205 98 P CA 0.687 63.718 63.100 -0.114 0.000 0.765 98 P CB 0.561 32.209 31.700 -0.087 0.000 0.828 99 G N 3.126 111.848 108.800 -0.131 0.000 2.189 99 G HA2 -0.369 3.591 3.960 0.000 0.000 0.267 99 G HA3 -0.369 3.591 3.960 0.000 0.000 0.267 99 G C 1.231 176.046 174.900 -0.141 0.000 0.975 99 G CA 0.483 45.516 45.100 -0.113 0.000 0.644 99 G HN 0.668 nan 8.290 nan 0.000 0.537 100 A N -0.363 122.317 122.820 -0.233 0.000 2.042 100 A HA -0.055 4.265 4.320 0.000 0.000 0.222 100 A C 1.610 179.076 177.584 -0.197 0.000 1.167 100 A CA 2.134 54.016 52.037 -0.259 0.000 0.649 100 A CB -0.524 18.241 19.000 -0.391 0.000 0.809 100 A HN 0.862 nan 8.150 nan 0.000 0.457 101 H N -1.713 117.280 119.070 -0.129 0.000 2.520 101 H HA 0.423 4.979 4.556 0.000 0.000 0.284 101 H C -0.231 175.001 175.328 -0.158 0.000 1.037 101 H CA -0.784 55.152 56.048 -0.185 0.000 1.168 101 H CB 0.160 29.764 29.762 -0.265 0.000 1.497 101 H HN 0.304 nan 8.280 nan 0.000 0.547 102 L N 1.230 122.440 121.223 -0.022 0.000 2.417 102 L HA 0.127 4.467 4.340 0.000 0.000 0.268 102 L C 0.383 177.222 176.870 -0.052 0.000 1.158 102 L CA -0.178 54.638 54.840 -0.040 0.000 0.819 102 L CB 1.013 43.050 42.059 -0.037 0.000 1.112 102 L HN 0.109 nan 8.230 nan 0.000 0.458 103 T N 2.936 117.441 114.554 -0.080 0.000 2.863 103 T HA 0.368 4.718 4.350 0.000 0.000 0.299 103 T C -0.076 174.604 174.700 -0.033 0.000 0.973 103 T CA -0.401 61.624 62.100 -0.125 0.000 0.994 103 T CB 0.095 68.836 68.868 -0.213 0.000 0.961 103 T HN 0.397 nan 8.240 nan 0.000 0.552 104 V N 1.227 121.153 119.914 0.021 0.000 2.960 104 V HA 0.640 4.760 4.120 0.000 0.000 0.315 104 V C 0.283 176.441 176.094 0.106 0.000 1.087 104 V CA -1.075 61.258 62.300 0.055 0.000 0.982 104 V CB 2.393 34.246 31.823 0.049 0.000 1.039 104 V HN 0.565 nan 8.190 nan 0.000 0.437 105 K N 0.657 121.127 120.400 0.117 0.000 2.374 105 K HA 0.323 4.643 4.320 0.000 0.000 0.202 105 K C 0.255 176.985 176.600 0.218 0.000 1.040 105 K CA -0.092 56.296 56.287 0.168 0.000 1.085 105 K CB 0.697 33.286 32.500 0.148 0.000 0.873 105 K HN 0.710 nan 8.250 nan 0.000 0.539 106 K N 2.156 122.654 120.400 0.164 0.000 2.259 106 K HA 0.379 4.700 4.320 0.000 0.000 0.252 106 K C -0.906 175.813 176.600 0.198 0.000 0.936 106 K CA -0.696 55.698 56.287 0.179 0.000 0.810 106 K CB 1.162 33.738 32.500 0.128 0.000 1.143 106 K HN 0.017 nan 8.250 nan 0.000 0.427 107 I N 0.324 121.014 120.570 0.200 0.000 2.693 107 I HA 0.525 4.695 4.170 0.000 0.000 0.303 107 I C -0.970 175.268 176.117 0.202 0.000 1.025 107 I CA -1.138 60.255 61.300 0.155 0.000 1.086 107 I CB 1.479 39.485 38.000 0.010 0.000 1.268 107 I HN 0.543 nan 8.210 nan 0.000 0.440 108 F N 5.503 125.474 119.950 0.035 0.000 2.410 108 F HA 0.672 5.199 4.527 0.000 0.000 0.349 108 F C -0.935 174.791 175.800 -0.123 0.000 1.117 108 F CA -0.532 57.388 58.000 -0.133 0.000 1.104 108 F CB 1.419 40.377 39.000 -0.070 0.000 1.122 108 F HN 0.247 nan 8.300 nan 0.000 0.483 109 V N 6.373 125.831 119.914 -0.761 0.000 2.350 109 V HA 0.622 4.743 4.120 0.000 0.000 0.285 109 V C 0.326 176.012 176.094 -0.679 0.000 1.014 109 V CA -0.511 61.522 62.300 -0.445 0.000 0.831 109 V CB 0.857 32.567 31.823 -0.188 0.000 1.000 109 V HN 1.007 nan 8.190 nan 0.000 0.433 110 G N 2.145 110.711 108.800 -0.391 0.000 2.432 110 G HA2 0.590 4.550 3.960 0.000 0.000 0.331 110 G HA3 0.590 4.550 3.960 0.000 0.000 0.331 110 G C 0.581 175.472 174.900 -0.016 0.000 1.170 110 G CA -0.233 44.749 45.100 -0.197 0.000 0.943 110 G HN 1.574 nan 8.290 nan 0.000 0.483 111 G N -0.181 108.629 108.800 0.017 0.000 2.212 111 G HA2 -0.148 3.812 3.960 0.000 0.000 0.255 111 G HA3 -0.148 3.812 3.960 0.000 0.000 0.255 111 G C 0.239 175.136 174.900 -0.005 0.000 1.062 111 G CA 0.336 45.449 45.100 0.021 0.000 0.815 111 G HN 1.554 nan 8.290 nan 0.000 0.497 112 I N -2.685 117.872 120.570 -0.022 0.000 2.428 112 I HA 0.661 4.831 4.170 0.000 0.000 0.296 112 I C 0.639 176.733 176.117 -0.039 0.000 0.985 112 I CA -1.371 59.907 61.300 -0.037 0.000 1.260 112 I CB 1.038 39.006 38.000 -0.054 0.000 1.389 112 I HN -0.080 nan 8.210 nan 0.000 0.484 113 K N 3.625 123.996 120.400 -0.047 0.000 2.336 113 K HA 0.041 4.361 4.320 0.000 0.000 0.262 113 K C 0.598 177.173 176.600 -0.042 0.000 0.992 113 K CA -0.048 56.211 56.287 -0.046 0.000 0.927 113 K CB 0.728 33.200 32.500 -0.047 0.000 0.956 113 K HN 0.664 nan 8.250 nan 0.000 0.495 114 E N 1.126 121.308 120.200 -0.030 0.000 2.338 114 E HA -0.164 4.187 4.350 0.000 0.000 0.197 114 E C 0.622 177.214 176.600 -0.014 0.000 1.007 114 E CA 0.966 57.353 56.400 -0.023 0.000 0.849 114 E CB 0.105 29.797 29.700 -0.014 0.000 0.774 114 E HN 0.516 nan 8.360 nan 0.000 0.506 115 D N -0.020 120.374 120.400 -0.010 0.000 2.358 115 D HA -0.025 4.615 4.640 0.000 0.000 0.224 115 D C -0.114 176.206 176.300 0.033 0.000 1.123 115 D CA -0.037 53.974 54.000 0.019 0.000 0.833 115 D CB -0.134 40.685 40.800 0.032 0.000 0.946 115 D HN -0.261 nan 8.370 nan 0.000 0.505 116 T N 0.945 115.493 114.554 -0.010 0.000 2.870 116 T HA 0.241 4.591 4.350 0.000 0.000 0.300 116 T C 0.084 174.837 174.700 0.088 0.000 0.989 116 T CA 0.012 62.115 62.100 0.005 0.000 1.139 116 T CB 1.409 70.243 68.868 -0.057 0.000 0.920 116 T HN 0.123 nan 8.240 nan 0.000 0.537 117 E N 1.280 121.598 120.200 0.197 0.000 2.281 117 E HA 0.258 4.608 4.350 0.000 0.000 0.262 117 E C 0.867 177.387 176.600 -0.134 0.000 0.933 117 E CA -0.779 55.600 56.400 -0.034 0.000 0.809 117 E CB 1.430 31.076 29.700 -0.091 0.000 1.242 117 E HN 0.596 nan 8.360 nan 0.000 0.418 118 E N 0.558 120.723 120.200 -0.059 0.000 2.130 118 E HA -0.275 4.075 4.350 0.000 0.000 0.196 118 E C 1.801 178.389 176.600 -0.020 0.000 0.998 118 E CA 1.381 57.771 56.400 -0.017 0.000 0.806 118 E CB -0.200 29.510 29.700 0.016 0.000 0.738 118 E HN 0.576 nan 8.360 nan 0.000 0.459 119 H N -0.137 118.905 119.070 -0.047 0.000 2.421 119 H HA -0.118 4.438 4.556 0.000 0.000 0.298 119 H C 1.632 176.941 175.328 -0.032 0.000 1.087 119 H CA 1.251 57.256 56.048 -0.072 0.000 1.330 119 H CB -0.385 29.285 29.762 -0.153 0.000 1.388 119 H HN 0.289 nan 8.280 nan 0.000 0.526 120 H N 1.148 119.965 119.070 -0.422 0.000 2.321 120 H HA -0.018 4.538 4.556 0.000 0.000 0.300 120 H C 2.777 178.111 175.328 0.010 0.000 1.087 120 H CA 1.270 57.205 56.048 -0.188 0.000 1.319 120 H CB -0.027 29.583 29.762 -0.255 0.000 1.379 120 H HN 0.332 nan 8.280 nan 0.000 0.501 121 L N 0.236 121.565 121.223 0.177 0.000 2.046 121 L HA -0.158 4.182 4.340 0.000 0.000 0.208 121 L C 2.835 179.911 176.870 0.344 0.000 1.077 121 L CA 1.068 56.092 54.840 0.305 0.000 0.747 121 L CB -0.275 41.943 42.059 0.264 0.000 0.896 121 L HN 0.141 nan 8.230 nan 0.000 0.432 122 R N -0.122 120.505 120.500 0.213 0.000 2.075 122 R HA -0.149 4.191 4.340 0.000 0.000 0.232 122 R C 1.851 178.252 176.300 0.169 0.000 1.126 122 R CA 1.443 57.655 56.100 0.187 0.000 0.963 122 R CB -0.389 29.982 30.300 0.119 0.000 0.858 122 R HN 0.287 nan 8.270 nan 0.000 0.435 123 D N -0.542 119.951 120.400 0.155 0.000 2.265 123 D HA -0.181 4.459 4.640 0.000 0.000 0.208 123 D C 1.336 177.704 176.300 0.114 0.000 0.977 123 D CA 1.124 55.200 54.000 0.127 0.000 0.871 123 D CB -0.011 40.878 40.800 0.147 0.000 0.925 123 D HN 0.257 nan 8.370 nan 0.000 0.485 124 Y N -0.890 119.416 120.300 0.009 0.000 2.353 124 Y HA 0.058 4.609 4.550 0.000 0.000 0.294 124 Y C 1.632 177.511 175.900 -0.035 0.000 1.135 124 Y CA 0.742 58.779 58.100 -0.106 0.000 1.176 124 Y CB -0.216 38.046 38.460 -0.331 0.000 1.124 124 Y HN -0.202 nan 8.280 nan 0.000 0.537 125 F N 0.989 121.041 119.950 0.171 0.000 2.416 125 F HA 0.021 4.548 4.527 0.000 0.000 0.296 125 F C 2.149 178.133 175.800 0.307 0.000 1.099 125 F CA 1.058 59.232 58.000 0.290 0.000 1.427 125 F CB -0.492 38.744 39.000 0.393 0.000 1.079 125 F HN 0.075 nan 8.300 nan 0.000 0.536 126 E N 0.502 120.888 120.200 0.310 0.000 2.160 126 E HA -0.294 4.056 4.350 0.000 0.000 0.195 126 E C 2.113 178.788 176.600 0.124 0.000 0.991 126 E CA 1.417 57.946 56.400 0.216 0.000 0.810 126 E CB -0.396 29.373 29.700 0.116 0.000 0.742 126 E HN 0.635 nan 8.360 nan 0.000 0.466 127 Q N -0.244 119.534 119.800 -0.036 0.000 2.297 127 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 127 Q C 1.174 177.004 176.000 -0.283 0.000 0.981 127 Q CA 1.455 57.124 55.803 -0.224 0.000 0.876 127 Q CB -0.379 28.097 28.738 -0.436 0.000 0.921 127 Q HN 0.442 nan 8.270 nan 0.000 0.446 128 Y N 0.516 120.837 120.300 0.035 0.000 2.503 128 Y HA 0.339 4.889 4.550 0.000 0.000 0.278 128 Y C 1.228 177.128 175.900 0.000 0.000 1.111 128 Y CA 0.422 58.515 58.100 -0.011 0.000 1.270 128 Y CB 1.036 39.452 38.460 -0.074 0.000 1.063 128 Y HN 0.309 nan 8.280 nan 0.000 0.548 129 G N -0.292 108.670 108.800 0.270 0.000 2.320 129 G HA2 0.194 4.154 3.960 0.000 0.000 0.297 129 G HA3 0.194 4.154 3.960 0.000 0.000 0.297 129 G C -1.888 173.216 174.900 0.339 0.000 1.344 129 G CA -1.374 43.874 45.100 0.247 0.000 0.851 129 G HN -0.131 nan 8.290 nan 0.000 0.567 130 K N 0.505 121.048 120.400 0.239 0.000 2.416 130 K HA 0.451 4.772 4.320 0.000 0.000 0.283 130 K C 0.207 176.891 176.600 0.141 0.000 1.037 130 K CA -0.124 56.259 56.287 0.160 0.000 0.995 130 K CB -0.016 32.542 32.500 0.098 0.000 0.938 130 K HN 0.371 nan 8.250 nan 0.000 0.475 131 I N 5.030 125.600 120.570 0.000 0.000 2.365 131 I HA 0.100 4.270 4.170 0.000 0.000 0.291 131 I C 1.050 177.091 176.117 -0.128 0.000 1.004 131 I CA -0.339 60.825 61.300 -0.226 0.000 1.311 131 I CB 1.481 39.334 38.000 -0.244 0.000 1.401 131 I HN 0.718 nan 8.210 nan 0.000 0.491 132 E N 4.567 124.678 120.200 -0.148 0.000 2.244 132 E HA 0.190 4.540 4.350 0.000 0.000 0.196 132 E C -0.188 176.364 176.600 -0.081 0.000 0.939 132 E CA 0.753 57.108 56.400 -0.075 0.000 0.884 132 E CB 0.856 30.533 29.700 -0.038 0.000 0.850 132 E HN 0.369 nan 8.360 nan 0.000 0.481 133 V N 1.466 121.308 119.914 -0.119 0.000 2.888 133 V HA 0.444 4.564 4.120 0.000 0.000 0.309 133 V C -0.613 175.416 176.094 -0.108 0.000 1.114 133 V CA -0.653 61.594 62.300 -0.088 0.000 0.940 133 V CB 2.703 34.492 31.823 -0.058 0.000 1.021 133 V HN -0.011 nan 8.190 nan 0.000 0.426 134 I N 2.895 123.425 120.570 -0.067 0.000 2.569 134 I HA 0.557 4.727 4.170 0.000 0.000 0.290 134 I C -0.864 175.243 176.117 -0.018 0.000 1.088 134 I CA -0.386 60.881 61.300 -0.054 0.000 1.047 134 I CB 2.449 40.420 38.000 -0.049 0.000 1.237 134 I HN 0.672 nan 8.210 nan 0.000 0.421 135 E N 6.947 127.153 120.200 0.010 0.000 2.302 135 E HA 0.453 4.804 4.350 0.000 0.000 0.263 135 E C -1.093 175.497 176.600 -0.017 0.000 0.897 135 E CA -0.423 55.989 56.400 0.021 0.000 0.809 135 E CB 2.550 32.294 29.700 0.072 0.000 1.270 135 E HN 0.441 nan 8.360 nan 0.000 0.410 136 I N 4.092 124.620 120.570 -0.069 0.000 2.312 136 I HA 0.172 4.342 4.170 0.000 0.000 0.291 136 I C 0.078 176.077 176.117 -0.196 0.000 1.031 136 I CA -0.587 60.624 61.300 -0.147 0.000 1.293 136 I CB 0.421 38.358 38.000 -0.105 0.000 1.403 136 I HN 0.373 nan 8.210 nan 0.000 0.484 137 M N 5.835 125.202 119.600 -0.388 0.000 2.233 137 M HA 0.253 4.734 4.480 0.000 0.000 0.350 137 M C 0.338 176.441 176.300 -0.328 0.000 1.176 137 M CA 0.014 55.052 55.300 -0.436 0.000 1.150 137 M CB 0.411 32.446 32.600 -0.942 0.000 1.530 137 M HN 0.595 nan 8.290 nan 0.000 0.459 138 T N -1.900 112.553 114.554 -0.168 0.000 2.901 138 T HA 0.424 4.774 4.350 0.000 0.000 0.293 138 T C -0.612 174.071 174.700 -0.029 0.000 1.084 138 T CA -1.079 60.968 62.100 -0.088 0.000 1.008 138 T CB 2.294 71.129 68.868 -0.054 0.000 1.170 138 T HN 0.607 nan 8.240 nan 0.000 0.509 139 D N 0.664 121.064 120.400 0.000 0.000 2.389 139 D HA 0.076 4.716 4.640 0.000 0.000 0.247 139 D C -0.177 176.137 176.300 0.023 0.000 1.128 139 D CA -0.353 53.664 54.000 0.029 0.000 0.884 139 D CB 0.787 41.607 40.800 0.034 0.000 1.194 139 D HN 0.444 nan 8.370 nan 0.000 0.441 140 R N 2.603 123.123 120.500 0.033 0.000 2.309 140 R HA 0.379 4.720 4.340 0.000 0.000 0.331 140 R C 0.968 177.281 176.300 0.022 0.000 1.116 140 R CA 0.009 56.124 56.100 0.026 0.000 0.970 140 R CB 0.514 30.832 30.300 0.031 0.000 1.024 140 R HN 0.712 nan 8.270 nan 0.000 0.472 141 G N 1.281 110.090 108.800 0.015 0.000 3.031 141 G HA2 -0.327 3.634 3.960 0.000 0.000 0.198 141 G HA3 -0.327 3.634 3.960 0.000 0.000 0.198 141 G C 0.916 175.823 174.900 0.011 0.000 1.242 141 G CA 0.160 45.268 45.100 0.014 0.000 0.878 141 G HN 0.542 nan 8.290 nan 0.000 0.493 142 S N 0.774 116.482 115.700 0.013 0.000 2.486 142 S HA 0.422 4.892 4.470 0.000 0.000 0.220 142 S C 2.226 176.830 174.600 0.007 0.000 1.011 142 S CA 1.636 59.842 58.200 0.011 0.000 0.921 142 S CB 0.474 63.682 63.200 0.013 0.000 0.785 142 S HN 2.482 nan 8.310 nan 0.000 0.517 143 G N 1.402 110.205 108.800 0.006 0.000 2.155 143 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 143 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 143 G C 0.011 174.909 174.900 -0.004 0.000 0.983 143 G CA 0.262 45.362 45.100 -0.001 0.000 0.676 143 G HN 0.464 nan 8.290 nan 0.000 0.528 144 K N 0.684 121.085 120.400 0.001 0.000 2.326 144 K HA 0.283 4.603 4.320 0.000 0.000 0.275 144 K C 0.877 177.469 176.600 -0.012 0.000 1.018 144 K CA -0.294 55.992 56.287 -0.000 0.000 0.962 144 K CB 0.649 33.155 32.500 0.010 0.000 0.953 144 K HN 0.092 nan 8.250 nan 0.000 0.475 145 K N 2.712 123.100 120.400 -0.020 0.000 2.382 145 K HA 0.043 4.363 4.320 0.000 0.000 0.275 145 K C 1.062 177.645 176.600 -0.029 0.000 1.009 145 K CA 0.245 56.505 56.287 -0.046 0.000 0.970 145 K CB 0.503 32.977 32.500 -0.042 0.000 0.934 145 K HN 0.449 nan 8.250 nan 0.000 0.479 146 R N 0.419 120.878 120.500 -0.068 0.000 2.334 146 R HA 0.076 4.416 4.340 0.000 0.000 0.216 146 R C 0.770 177.162 176.300 0.153 0.000 0.905 146 R CA 0.541 56.671 56.100 0.050 0.000 1.064 146 R CB 0.413 30.775 30.300 0.104 0.000 1.046 146 R HN 0.980 nan 8.270 nan 0.000 0.508 147 G N 1.488 110.306 108.800 0.029 0.000 2.141 147 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 147 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 147 G C -0.064 174.907 174.900 0.117 0.000 0.982 147 G CA 0.395 45.539 45.100 0.074 0.000 0.662 147 G HN 0.402 nan 8.290 nan 0.000 0.527 148 F N -2.110 117.729 119.950 -0.186 0.000 2.711 148 F HA 0.915 5.443 4.527 0.000 0.000 0.313 148 F C -0.284 175.269 175.800 -0.412 0.000 1.141 148 F CA -1.015 56.739 58.000 -0.410 0.000 0.941 148 F CB 0.996 39.640 39.000 -0.594 0.000 1.349 148 F HN 0.959 nan 8.300 nan 0.000 0.464 149 A N 0.738 123.243 122.820 -0.526 0.000 2.602 149 A HA 0.827 5.147 4.320 0.000 0.000 0.290 149 A C -2.398 174.841 177.584 -0.574 0.000 1.114 149 A CA -0.752 51.007 52.037 -0.464 0.000 0.683 149 A CB 1.274 20.127 19.000 -0.246 0.000 1.281 149 A HN 0.705 nan 8.150 nan 0.000 0.416 150 F N 0.064 119.959 119.950 -0.090 0.000 2.520 150 F HA 0.627 5.154 4.527 0.000 0.000 0.322 150 F C -0.117 175.607 175.800 -0.127 0.000 1.103 150 F CA -0.570 57.397 58.000 -0.055 0.000 0.926 150 F CB 2.522 41.534 39.000 0.020 0.000 1.154 150 F HN 0.311 nan 8.300 nan 0.000 0.453 151 V N 2.082 121.989 119.914 -0.011 0.000 2.531 151 V HA 0.526 4.646 4.120 0.000 0.000 0.301 151 V C -0.481 175.483 176.094 -0.216 0.000 1.034 151 V CA -0.698 61.467 62.300 -0.225 0.000 0.865 151 V CB 2.037 33.562 31.823 -0.497 0.000 0.995 151 V HN 0.783 nan 8.190 nan 0.000 0.424 152 T N 5.366 119.755 114.554 -0.275 0.000 2.794 152 T HA 0.721 5.072 4.350 0.000 0.000 0.280 152 T C -0.648 173.858 174.700 -0.323 0.000 0.987 152 T CA -0.078 61.927 62.100 -0.158 0.000 0.993 152 T CB 0.779 69.609 68.868 -0.062 0.000 0.939 152 T HN 0.289 nan 8.240 nan 0.000 0.449 153 F N 0.923 120.870 119.950 -0.006 0.000 2.557 153 F HA 0.390 4.917 4.527 0.000 0.000 0.336 153 F C 1.572 177.382 175.800 0.016 0.000 1.058 153 F CA -1.146 56.859 58.000 0.008 0.000 0.988 153 F CB 0.907 39.912 39.000 0.009 0.000 1.275 153 F HN 0.514 nan 8.300 nan 0.000 0.488 154 D N -0.358 120.179 120.400 0.227 0.000 2.350 154 D HA -0.049 4.591 4.640 0.000 0.000 0.213 154 D C -0.735 175.632 176.300 0.112 0.000 1.031 154 D CA 0.652 54.730 54.000 0.129 0.000 0.861 154 D CB 0.149 41.004 40.800 0.091 0.000 0.926 154 D HN 0.459 nan 8.370 nan 0.000 0.520 155 D N -1.066 119.408 120.400 0.123 0.000 2.863 155 D HA 0.033 4.673 4.640 0.000 0.000 0.245 155 D C 0.978 177.272 176.300 -0.011 0.000 1.211 155 D CA -0.570 53.444 54.000 0.024 0.000 0.888 155 D CB 1.166 41.944 40.800 -0.037 0.000 1.483 155 D HN 0.059 nan 8.370 nan 0.000 0.533 156 H N 1.891 120.980 119.070 0.031 0.000 2.456 156 H HA -0.037 4.519 4.556 0.000 0.000 0.296 156 H C 1.001 176.311 175.328 -0.030 0.000 1.079 156 H CA 1.827 57.880 56.048 0.008 0.000 1.322 156 H CB 0.081 29.854 29.762 0.017 0.000 1.388 156 H HN 0.354 nan 8.280 nan 0.000 0.538 157 D N 0.033 120.057 120.400 -0.627 0.000 2.264 157 D HA -0.099 4.541 4.640 0.000 0.000 0.208 157 D C 1.840 178.022 176.300 -0.197 0.000 0.966 157 D CA 1.115 54.898 54.000 -0.363 0.000 0.864 157 D CB -0.081 40.499 40.800 -0.367 0.000 0.933 157 D HN 0.422 nan 8.370 nan 0.000 0.499 158 S N -1.077 114.478 115.700 -0.242 0.000 2.368 158 S HA -0.100 4.370 4.470 0.000 0.000 0.224 158 S C 2.125 176.393 174.600 -0.552 0.000 1.029 158 S CA 0.712 58.689 58.200 -0.371 0.000 0.988 158 S CB -0.154 62.729 63.200 -0.528 0.000 0.838 158 S HN 0.159 nan 8.310 nan 0.000 0.462 159 V N 2.510 122.148 119.914 -0.461 0.000 2.358 159 V HA -0.163 3.957 4.120 0.000 0.000 0.246 159 V C 2.022 178.010 176.094 -0.177 0.000 1.047 159 V CA 1.743 63.845 62.300 -0.330 0.000 1.035 159 V CB -0.658 31.106 31.823 -0.097 0.000 0.658 159 V HN 0.389 nan 8.190 nan 0.000 0.452 160 D N 0.058 120.412 120.400 -0.077 0.000 2.117 160 D HA -0.152 4.488 4.640 0.000 0.000 0.197 160 D C 2.212 178.497 176.300 -0.025 0.000 0.987 160 D CA 1.135 55.131 54.000 -0.008 0.000 0.829 160 D CB -0.241 40.602 40.800 0.071 0.000 0.961 160 D HN 0.407 nan 8.370 nan 0.000 0.460 161 K N 0.158 120.529 120.400 -0.048 0.000 2.147 161 K HA -0.068 4.252 4.320 0.000 0.000 0.205 161 K C 2.212 178.787 176.600 -0.042 0.000 1.049 161 K CA 0.572 56.869 56.287 0.016 0.000 0.936 161 K CB 0.079 32.644 32.500 0.108 0.000 0.722 161 K HN 0.205 nan 8.250 nan 0.000 0.446 162 I N 0.432 120.851 120.570 -0.252 0.000 2.206 162 I HA -0.212 3.958 4.170 0.000 0.000 0.239 162 I C 2.267 178.389 176.117 0.008 0.000 1.078 162 I CA 0.779 61.885 61.300 -0.322 0.000 1.367 162 I CB -0.331 37.359 38.000 -0.517 0.000 1.078 162 I HN -0.037 nan 8.210 nan 0.000 0.413 163 V N 0.624 120.523 119.914 -0.025 0.000 2.720 163 V HA -0.190 3.930 4.120 0.000 0.000 0.256 163 V C 2.140 178.281 176.094 0.079 0.000 1.082 163 V CA 1.673 64.005 62.300 0.054 0.000 1.101 163 V CB -1.231 30.602 31.823 0.017 0.000 0.693 163 V HN 0.556 nan 8.190 nan 0.000 0.479 164 I N -2.521 118.087 120.570 0.063 0.000 3.291 164 I HA 0.118 4.288 4.170 0.000 0.000 0.279 164 I C 1.061 177.206 176.117 0.048 0.000 1.294 164 I CA 0.390 61.722 61.300 0.054 0.000 1.428 164 I CB -0.394 37.639 38.000 0.055 0.000 1.070 164 I HN 0.291 nan 8.210 nan 0.000 0.478 165 Q N 1.995 121.845 119.800 0.085 0.000 2.221 165 Q HA 0.226 4.566 4.340 0.000 0.000 0.242 165 Q C 0.461 176.397 176.000 -0.108 0.000 0.940 165 Q CA -0.147 55.658 55.803 0.004 0.000 0.896 165 Q CB 2.435 31.198 28.738 0.042 0.000 1.226 165 Q HN 0.260 nan 8.270 nan 0.000 0.463 166 K N 0.571 120.796 120.400 -0.291 0.000 2.128 166 K HA 0.031 4.351 4.320 0.000 0.000 0.202 166 K C -0.302 175.934 176.600 -0.607 0.000 1.050 166 K CA 0.829 56.822 56.287 -0.492 0.000 0.966 166 K CB 0.474 32.509 32.500 -0.774 0.000 0.759 166 K HN 0.362 nan 8.250 nan 0.000 0.454 167 Y N 0.092 120.208 120.300 -0.306 0.000 2.446 167 Y HA 0.388 4.938 4.550 -0.000 0.000 0.338 167 Y C -0.422 175.092 175.900 -0.643 0.000 1.055 167 Y CA -1.067 56.837 58.100 -0.326 0.000 1.101 167 Y CB 1.579 39.945 38.460 -0.156 0.000 1.221 167 Y HN -0.000 nan 8.280 nan 0.000 0.460 168 H N 0.851 119.953 119.070 0.053 0.000 3.017 168 H HA 0.310 4.866 4.556 0.000 0.000 0.340 168 H C -1.169 173.836 175.328 -0.539 0.000 1.014 168 H CA -0.742 55.098 56.048 -0.346 0.000 1.341 168 H CB 1.941 31.548 29.762 -0.258 0.000 1.739 168 H HN 0.515 nan 8.280 nan 0.000 0.506 169 T N 3.491 117.633 114.554 -0.687 0.000 2.743 169 T HA 0.386 4.737 4.350 0.000 0.000 0.292 169 T C 0.256 174.669 174.700 -0.478 0.000 0.972 169 T CA -0.541 61.306 62.100 -0.421 0.000 0.967 169 T CB 0.825 69.565 68.868 -0.213 0.000 0.926 169 T HN 0.185 nan 8.240 nan 0.000 0.459 170 V N 4.337 124.076 119.914 -0.292 0.000 2.531 170 V HA 0.459 4.579 4.120 0.000 0.000 0.301 170 V C 0.481 176.481 176.094 -0.157 0.000 1.034 170 V CA -1.014 61.180 62.300 -0.176 0.000 0.865 170 V CB 1.480 33.233 31.823 -0.117 0.000 0.995 170 V HN 0.970 nan 8.190 nan 0.000 0.424 171 N N 3.713 122.297 118.700 -0.193 0.000 2.738 171 N HA -0.198 4.542 4.740 0.000 0.000 0.249 171 N C 1.036 176.395 175.510 -0.251 0.000 1.047 171 N CA 1.859 54.656 53.050 -0.421 0.000 0.707 171 N CB -1.054 37.051 38.487 -0.637 0.000 0.937 171 N HN 1.726 nan 8.380 nan 0.000 0.545 172 G N -1.677 106.984 108.800 -0.231 0.000 2.267 172 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 172 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 172 G C -0.039 174.451 174.900 -0.682 0.000 0.998 172 G CA 0.787 45.647 45.100 -0.400 0.000 0.620 172 G HN 0.779 nan 8.290 nan 0.000 0.529 173 H N -0.191 118.811 119.070 -0.114 0.000 2.894 173 H HA 0.362 4.919 4.556 0.000 0.000 0.368 173 H C -0.098 175.160 175.328 -0.116 0.000 1.181 173 H CA -0.628 55.357 56.048 -0.105 0.000 1.146 173 H CB 1.015 30.724 29.762 -0.088 0.000 1.839 173 H HN 0.224 nan 8.280 nan 0.000 0.557 174 N N 0.880 119.602 118.700 0.036 0.000 2.479 174 N HA 0.100 4.841 4.740 0.000 0.000 0.257 174 N C -0.486 175.043 175.510 0.032 0.000 1.232 174 N CA 0.270 53.320 53.050 -0.001 0.000 0.920 174 N CB 0.660 39.146 38.487 -0.002 0.000 1.105 174 N HN 0.592 nan 8.380 nan 0.000 0.444 175 C N 0.768 120.096 119.300 0.047 0.000 2.994 175 C HA 0.513 4.973 4.460 0.000 0.000 0.305 175 C C -0.149 174.926 174.990 0.141 0.000 1.251 175 C CA -1.109 57.949 59.018 0.066 0.000 1.478 175 C CB 0.971 28.728 27.740 0.028 0.000 1.922 175 C HN 0.770 nan 8.230 nan 0.000 0.472 176 E N 0.999 121.279 120.200 0.133 0.000 2.227 176 E HA 0.625 4.975 4.350 0.000 0.000 0.282 176 E C -1.149 175.556 176.600 0.175 0.000 1.015 176 E CA -0.345 56.160 56.400 0.176 0.000 0.823 176 E CB 1.303 31.097 29.700 0.158 0.000 1.081 176 E HN 0.649 nan 8.360 nan 0.000 0.396 177 V N 5.125 125.156 119.914 0.194 0.000 2.531 177 V HA 0.529 4.650 4.120 0.000 0.000 0.301 177 V C -0.385 175.784 176.094 0.125 0.000 1.034 177 V CA -0.719 61.651 62.300 0.116 0.000 0.865 177 V CB 1.693 33.478 31.823 -0.064 0.000 0.995 177 V HN 0.716 nan 8.190 nan 0.000 0.424 178 R N 2.324 122.922 120.500 0.162 0.000 2.808 178 R HA 0.554 4.894 4.340 0.000 0.000 0.272 178 R C -0.831 175.540 176.300 0.119 0.000 0.995 178 R CA -1.008 55.162 56.100 0.117 0.000 0.917 178 R CB 2.084 32.440 30.300 0.093 0.000 1.217 178 R HN 0.569 nan 8.270 nan 0.000 0.471 179 K N 1.024 121.464 120.400 0.067 0.000 2.436 179 K HA 0.227 4.547 4.320 0.000 0.000 0.275 179 K C -0.204 176.463 176.600 0.112 0.000 0.999 179 K CA 0.022 56.353 56.287 0.074 0.000 0.980 179 K CB 0.694 33.212 32.500 0.030 0.000 0.919 179 K HN 0.606 nan 8.250 nan 0.000 0.484 180 A N 3.977 126.898 122.820 0.168 0.000 2.401 180 A HA 0.301 4.622 4.320 0.000 0.000 0.259 180 A C -0.252 177.393 177.584 0.101 0.000 1.103 180 A CA -0.354 51.821 52.037 0.230 0.000 0.789 180 A CB 0.075 19.262 19.000 0.312 0.000 1.035 180 A HN 0.624 nan 8.150 nan 0.000 0.491 181 L N 2.382 123.646 121.223 0.068 0.000 2.334 181 L HA 0.423 4.763 4.340 0.000 0.000 0.276 181 L C 0.944 177.812 176.870 -0.003 0.000 1.014 181 L CA -0.644 54.198 54.840 0.004 0.000 0.815 181 L CB 2.070 44.106 42.059 -0.038 0.000 1.268 181 L HN 0.920 nan 8.230 nan 0.000 0.428 182 S N 1.376 117.063 115.700 -0.021 0.000 2.596 182 S HA 0.061 4.531 4.470 0.000 0.000 0.260 182 S C 1.024 175.607 174.600 -0.029 0.000 1.336 182 S CA -0.310 57.871 58.200 -0.031 0.000 0.993 182 S CB 1.017 64.199 63.200 -0.031 0.000 0.923 182 S HN 0.774 nan 8.310 nan 0.000 0.567 183 K N 0.720 121.104 120.400 -0.028 0.000 2.044 183 K HA -0.238 4.082 4.320 0.000 0.000 0.210 183 K C 2.233 178.819 176.600 -0.024 0.000 1.049 183 K CA 2.023 58.298 56.287 -0.021 0.000 0.927 183 K CB -0.361 32.129 32.500 -0.016 0.000 0.713 183 K HN 0.781 nan 8.250 nan 0.000 0.443 184 Q N 0.004 119.789 119.800 -0.025 0.000 2.123 184 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 184 Q C 1.923 177.905 176.000 -0.030 0.000 0.966 184 Q CA 1.390 57.179 55.803 -0.025 0.000 0.845 184 Q CB 0.115 28.840 28.738 -0.022 0.000 0.907 184 Q HN 0.432 nan 8.270 nan 0.000 0.439 185 E N 0.020 120.200 120.200 -0.032 0.000 2.110 185 E HA -0.167 4.183 4.350 0.000 0.000 0.193 185 E C 1.992 178.564 176.600 -0.047 0.000 0.988 185 E CA 0.828 57.205 56.400 -0.038 0.000 0.804 185 E CB 0.054 29.731 29.700 -0.037 0.000 0.745 185 E HN 0.312 nan 8.360 nan 0.000 0.458 186 M N 0.283 119.853 119.600 -0.050 0.000 2.080 186 M HA -0.140 4.340 4.480 0.000 0.000 0.260 186 M C 2.484 178.751 176.300 -0.056 0.000 1.068 186 M CA 1.333 56.594 55.300 -0.064 0.000 1.109 186 M CB -0.991 31.569 32.600 -0.065 0.000 1.342 186 M HN 0.119 nan 8.290 nan 0.000 0.405 187 A N -0.501 122.293 122.820 -0.043 0.000 1.930 187 A HA -0.099 4.221 4.320 0.000 0.000 0.217 187 A C 2.453 180.015 177.584 -0.036 0.000 1.175 187 A CA 2.030 54.046 52.037 -0.036 0.000 0.627 187 A CB -0.735 18.248 19.000 -0.028 0.000 0.815 187 A HN 0.496 nan 8.150 nan 0.000 0.443 188 S N -0.306 115.373 115.700 -0.036 0.000 2.428 188 S HA 0.070 4.540 4.470 0.000 0.000 0.230 188 S C 2.135 176.711 174.600 -0.040 0.000 1.014 188 S CA 0.902 59.081 58.200 -0.034 0.000 0.957 188 S CB -0.259 62.921 63.200 -0.033 0.000 0.784 188 S HN 0.764 nan 8.310 nan 0.000 0.499 189 A N 1.508 124.299 122.820 -0.048 0.000 2.067 189 A HA 0.135 4.455 4.320 0.000 0.000 0.217 189 A C 1.498 179.050 177.584 -0.053 0.000 1.156 189 A CA 0.773 52.776 52.037 -0.055 0.000 0.683 189 A CB -0.303 18.657 19.000 -0.068 0.000 0.808 189 A HN 0.538 nan 8.150 nan 0.000 0.455 190 S N 0.000 115.670 115.700 -0.050 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 190 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517