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 2ax4_1_B DATA FIRST_RESID 34 DATA SEQUENCE HVSRNKRGQV VGTRGGFRGC TVWLTGLSGA GKTTISFALE EYLVSHAIPC DATA SEQUENCE YSLDGDNVRH GLNRNLGFSP GDREENIRRI AEVAKLFADA GLVCITSFIS DATA SEQUENCE PFAKDRENAR KIHESAGLPF FEIFVDAPLN ICESRDVKGL YKRARAGEIK DATA SEQUENCE GFTGIDSDYE KPETPERVLK TNLSTVSDCV HQVVELLQEQ NIVPY 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 34 H HA 0.000 nan 4.556 nan 0.000 0.296 34 H C 0.000 175.317 175.328 -0.019 0.000 0.993 34 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 34 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 35 V N 2.345 122.341 119.914 0.136 0.000 2.530 35 V HA 0.114 4.233 4.120 -0.001 0.000 0.282 35 V C 0.887 177.005 176.094 0.040 0.000 1.048 35 V CA -0.210 62.129 62.300 0.063 0.000 0.997 35 V CB 1.245 33.099 31.823 0.053 0.000 0.987 35 V HN 0.851 nan 8.190 nan 0.000 0.477 36 S N 5.051 120.758 115.700 0.011 0.000 2.558 36 S HA -0.018 4.452 4.470 -0.001 0.000 0.291 36 S C 1.207 175.770 174.600 -0.060 0.000 1.306 36 S CA 0.221 58.404 58.200 -0.029 0.000 1.056 36 S CB 0.373 63.553 63.200 -0.034 0.000 0.836 36 S HN 0.738 nan 8.310 nan 0.000 0.504 37 R N 2.834 123.248 120.500 -0.144 0.000 2.096 37 R HA -0.221 4.119 4.340 -0.001 0.000 0.240 37 R C 2.241 178.358 176.300 -0.305 0.000 1.139 37 R CA 2.233 58.166 56.100 -0.279 0.000 0.952 37 R CB -0.820 29.169 30.300 -0.518 0.000 0.854 37 R HN 0.918 nan 8.270 nan 0.000 0.436 38 N N 0.085 118.622 118.700 -0.273 0.000 2.007 38 N HA -0.224 4.515 4.740 -0.001 0.000 0.197 38 N C 1.507 177.039 175.510 0.036 0.000 1.050 38 N CA 1.909 54.899 53.050 -0.101 0.000 0.856 38 N CB -0.002 38.441 38.487 -0.073 0.000 1.050 38 N HN 0.046 nan 8.380 nan 0.000 0.423 39 K N 0.679 121.089 120.400 0.017 0.000 2.074 39 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 39 K C 2.112 178.754 176.600 0.070 0.000 1.048 39 K CA 1.123 57.435 56.287 0.042 0.000 0.926 39 K CB -0.301 32.214 32.500 0.025 0.000 0.713 39 K HN 0.342 nan 8.250 nan 0.000 0.444 40 R N -0.610 119.938 120.500 0.081 0.000 2.091 40 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 40 R C 2.390 178.795 176.300 0.176 0.000 1.136 40 R CA 1.345 57.514 56.100 0.115 0.000 0.959 40 R CB -0.583 29.788 30.300 0.119 0.000 0.856 40 R HN 0.316 nan 8.270 nan 0.000 0.437 41 G N 1.055 110.036 108.800 0.301 0.000 2.469 41 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 41 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 41 G C 1.272 176.269 174.900 0.163 0.000 1.150 41 G CA 0.423 45.726 45.100 0.339 0.000 0.763 41 G HN 0.260 nan 8.290 nan 0.000 0.561 42 Q N 0.076 119.956 119.800 0.133 0.000 2.173 42 Q HA -0.143 4.196 4.340 -0.001 0.000 0.208 42 Q C 2.864 178.903 176.000 0.065 0.000 0.989 42 Q CA 1.943 57.797 55.803 0.085 0.000 0.872 42 Q CB -0.765 28.013 28.738 0.068 0.000 0.909 42 Q HN 0.669 nan 8.270 nan 0.000 0.420 43 V N -3.532 116.421 119.914 0.065 0.000 3.647 43 V HA 0.077 4.197 4.120 -0.001 0.000 0.279 43 V C 2.033 178.152 176.094 0.042 0.000 1.314 43 V CA 0.212 62.540 62.300 0.047 0.000 1.125 43 V CB -0.093 31.755 31.823 0.042 0.000 0.907 43 V HN -0.040 nan 8.190 nan 0.000 0.434 44 V N 1.747 121.689 119.914 0.047 0.000 2.358 44 V HA 0.237 4.357 4.120 -0.001 0.000 0.246 44 V C 1.504 177.613 176.094 0.025 0.000 1.047 44 V CA 1.913 64.233 62.300 0.033 0.000 1.035 44 V CB -0.871 30.965 31.823 0.023 0.000 0.658 44 V HN 0.787 nan 8.190 nan 0.000 0.452 45 G N -1.513 107.301 108.800 0.023 0.000 2.827 45 G HA2 0.416 4.375 3.960 -0.001 0.000 0.296 45 G HA3 0.416 4.375 3.960 -0.001 0.000 0.296 45 G C 0.633 175.545 174.900 0.020 0.000 1.362 45 G CA 0.547 45.659 45.100 0.019 0.000 0.809 45 G HN 0.126 nan 8.290 nan 0.000 0.522 46 T N -1.345 113.218 114.554 0.015 0.000 2.857 46 T HA 0.052 4.402 4.350 -0.001 0.000 0.266 46 T C 1.312 176.024 174.700 0.020 0.000 1.048 46 T CA 0.488 62.597 62.100 0.015 0.000 1.139 46 T CB -0.058 68.815 68.868 0.008 0.000 0.874 46 T HN 0.287 nan 8.240 nan 0.000 0.455 47 R N 1.861 122.374 120.500 0.021 0.000 2.734 47 R HA 0.567 4.906 4.340 -0.001 0.000 0.266 47 R C 0.735 177.055 176.300 0.032 0.000 1.044 47 R CA 0.483 56.599 56.100 0.027 0.000 1.128 47 R CB -0.036 30.280 30.300 0.027 0.000 1.010 47 R HN 0.514 nan 8.270 nan 0.000 0.461 48 G N -0.442 108.382 108.800 0.040 0.000 2.417 48 G HA2 0.584 4.544 3.960 -0.001 0.000 0.334 48 G HA3 0.584 4.544 3.960 -0.001 0.000 0.334 48 G C -0.253 174.685 174.900 0.064 0.000 1.150 48 G CA -0.047 45.084 45.100 0.050 0.000 0.923 48 G HN 0.708 nan 8.290 nan 0.000 0.485 49 G N -0.619 108.234 108.800 0.088 0.000 2.548 49 G HA2 0.194 4.154 3.960 -0.001 0.000 0.208 49 G HA3 0.194 4.154 3.960 -0.001 0.000 0.208 49 G C -0.857 174.150 174.900 0.179 0.000 1.308 49 G CA -0.186 44.991 45.100 0.129 0.000 0.924 49 G HN 1.413 nan 8.290 nan 0.000 0.540 50 F N 2.431 122.410 119.950 0.048 0.000 2.403 50 F HA 0.698 5.224 4.527 -0.001 0.000 0.355 50 F C 1.550 177.390 175.800 0.067 0.000 1.119 50 F CA -0.856 57.176 58.000 0.053 0.000 1.007 50 F CB 1.032 40.062 39.000 0.049 0.000 1.194 50 F HN 0.514 nan 8.300 nan 0.000 0.443 51 R N 3.618 123.808 120.500 -0.518 0.000 2.543 51 R HA 0.305 4.644 4.340 -0.001 0.000 0.323 51 R C 0.439 176.524 176.300 -0.360 0.000 1.002 51 R CA -0.148 55.773 56.100 -0.298 0.000 1.106 51 R CB 0.126 30.357 30.300 -0.114 0.000 1.280 51 R HN 0.717 nan 8.270 nan 0.000 0.549 52 G N 1.850 110.160 108.800 -0.817 0.000 2.340 52 G HA2 0.285 4.244 3.960 -0.001 0.000 0.245 52 G HA3 0.285 4.244 3.960 -0.001 0.000 0.245 52 G C 0.206 175.105 174.900 -0.002 0.000 1.294 52 G CA 0.299 45.171 45.100 -0.380 0.000 0.896 52 G HN 0.596 nan 8.290 nan 0.000 0.522 53 C N -0.601 118.770 119.300 0.118 0.000 3.275 53 C HA 0.792 5.252 4.460 -0.001 0.000 0.340 53 C C -0.298 174.815 174.990 0.205 0.000 1.366 53 C CA -1.003 58.130 59.018 0.192 0.000 1.227 53 C CB 1.304 29.205 27.740 0.269 0.000 1.512 53 C HN 0.761 nan 8.230 nan 0.000 0.461 54 T N 1.684 116.322 114.554 0.140 0.000 2.786 54 T HA 0.589 4.938 4.350 -0.001 0.000 0.283 54 T C -0.466 174.198 174.700 -0.060 0.000 0.992 54 T CA -0.246 61.907 62.100 0.087 0.000 0.954 54 T CB 1.334 70.300 68.868 0.163 0.000 0.934 54 T HN 0.770 nan 8.240 nan 0.000 0.440 55 V N 4.811 124.744 119.914 0.032 0.000 2.334 55 V HA 0.288 4.407 4.120 -0.001 0.000 0.267 55 V C -0.487 175.579 176.094 -0.046 0.000 1.040 55 V CA -0.915 61.401 62.300 0.027 0.000 0.866 55 V CB 0.648 32.491 31.823 0.032 0.000 1.019 55 V HN 0.793 nan 8.190 nan 0.000 0.468 56 W N 7.584 128.685 121.300 -0.332 0.000 2.282 56 W HA 0.497 5.156 4.660 -0.001 0.000 0.322 56 W C -0.960 175.505 176.519 -0.089 0.000 1.011 56 W CA -0.970 56.219 57.345 -0.260 0.000 1.392 56 W CB 1.105 30.249 29.460 -0.527 0.000 1.215 56 W HN 0.428 nan 8.180 nan 0.000 0.394 57 L N 4.980 126.143 121.223 -0.099 0.000 2.417 57 L HA 0.428 4.768 4.340 -0.001 0.000 0.268 57 L C 0.670 177.585 176.870 0.074 0.000 1.158 57 L CA 0.266 55.105 54.840 -0.001 0.000 0.819 57 L CB 1.205 43.210 42.059 -0.090 0.000 1.112 57 L HN 0.226 nan 8.230 nan 0.000 0.458 58 T N 1.016 115.716 114.554 0.244 0.000 2.982 58 T HA 0.757 5.106 4.350 -0.001 0.000 0.321 58 T C -0.716 174.221 174.700 0.396 0.000 1.229 58 T CA -0.029 62.281 62.100 0.350 0.000 1.044 58 T CB 1.748 70.903 68.868 0.478 0.000 1.184 58 T HN 1.004 nan 8.240 nan 0.000 0.477 59 G N 2.587 111.561 108.800 0.289 0.000 2.340 59 G HA2 0.374 4.333 3.960 -0.001 0.000 0.300 59 G HA3 0.374 4.333 3.960 -0.001 0.000 0.300 59 G C -1.363 173.388 174.900 -0.249 0.000 1.488 59 G CA -1.000 44.103 45.100 0.004 0.000 0.878 59 G HN 0.902 nan 8.290 nan 0.000 0.618 60 L N 0.803 121.754 121.223 -0.454 0.000 2.536 60 L HA 0.188 4.528 4.340 -0.001 0.000 0.294 60 L C 1.604 178.433 176.870 -0.068 0.000 1.257 60 L CA 0.185 54.869 54.840 -0.259 0.000 0.850 60 L CB 0.574 42.542 42.059 -0.151 0.000 1.105 60 L HN 0.635 nan 8.230 nan 0.000 0.517 61 S N 1.336 117.028 115.700 -0.013 0.000 2.544 61 S HA 0.290 4.759 4.470 -0.001 0.000 0.290 61 S C 1.043 175.782 174.600 0.231 0.000 1.276 61 S CA 0.383 58.632 58.200 0.082 0.000 1.075 61 S CB 0.066 63.303 63.200 0.062 0.000 0.849 61 S HN 0.994 nan 8.310 nan 0.000 0.494 62 G N 3.435 112.315 108.800 0.133 0.000 2.176 62 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.253 62 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.253 62 G C 1.000 175.909 174.900 0.016 0.000 0.979 62 G CA 0.456 45.615 45.100 0.098 0.000 0.641 62 G HN 1.364 nan 8.290 nan 0.000 0.530 63 A N -0.318 122.496 122.820 -0.010 0.000 1.902 63 A HA 0.471 4.790 4.320 -0.001 0.000 0.217 63 A C 2.487 180.033 177.584 -0.062 0.000 1.181 63 A CA 2.686 54.688 52.037 -0.057 0.000 0.623 63 A CB -0.323 18.623 19.000 -0.089 0.000 0.818 63 A HN 2.400 nan 8.150 nan 0.000 0.443 64 G N -1.972 106.797 108.800 -0.052 0.000 3.216 64 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.221 64 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.221 64 G C 0.695 175.562 174.900 -0.056 0.000 0.949 64 G CA 0.416 45.484 45.100 -0.053 0.000 0.952 64 G HN 0.365 nan 8.290 nan 0.000 0.657 65 K N 0.183 120.544 120.400 -0.065 0.000 2.025 65 K HA -0.024 4.295 4.320 -0.001 0.000 0.207 65 K C 2.485 179.025 176.600 -0.100 0.000 1.049 65 K CA 1.862 58.096 56.287 -0.089 0.000 0.933 65 K CB -0.258 32.173 32.500 -0.115 0.000 0.714 65 K HN 0.220 nan 8.250 nan 0.000 0.438 66 T N 0.853 115.347 114.554 -0.099 0.000 2.746 66 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 66 T C 1.958 176.640 174.700 -0.030 0.000 1.039 66 T CA 1.819 63.864 62.100 -0.093 0.000 1.142 66 T CB -0.376 68.432 68.868 -0.101 0.000 0.866 66 T HN 0.284 nan 8.240 nan 0.000 0.444 67 T N 2.473 117.014 114.554 -0.022 0.000 2.737 67 T HA 0.027 4.377 4.350 -0.001 0.000 0.265 67 T C 1.978 176.709 174.700 0.052 0.000 1.038 67 T CA 0.618 62.733 62.100 0.024 0.000 1.144 67 T CB -0.242 68.625 68.868 -0.002 0.000 0.866 67 T HN 0.182 nan 8.240 nan 0.000 0.434 68 I N 1.507 122.077 120.570 -0.001 0.000 2.163 68 I HA -0.145 4.024 4.170 -0.001 0.000 0.243 68 I C 2.755 178.859 176.117 -0.021 0.000 1.085 68 I CA 1.151 62.439 61.300 -0.020 0.000 1.347 68 I CB -1.466 36.505 38.000 -0.048 0.000 1.044 68 I HN 0.250 nan 8.210 nan 0.000 0.408 69 S N 0.751 116.432 115.700 -0.030 0.000 2.351 69 S HA -0.257 4.212 4.470 -0.001 0.000 0.220 69 S C 2.141 176.741 174.600 0.000 0.000 1.035 69 S CA 1.619 59.790 58.200 -0.048 0.000 1.031 69 S CB -0.574 62.571 63.200 -0.091 0.000 0.928 69 S HN 0.349 nan 8.310 nan 0.000 0.433 70 F N 2.453 122.347 119.950 -0.093 0.000 2.043 70 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 70 F C 2.404 178.181 175.800 -0.037 0.000 1.121 70 F CA 1.697 59.655 58.000 -0.070 0.000 1.199 70 F CB -1.174 37.787 39.000 -0.064 0.000 0.968 70 F HN 0.274 nan 8.300 nan 0.000 0.478 71 A N -0.013 122.785 122.820 -0.038 0.000 1.940 71 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 71 A C 2.120 179.634 177.584 -0.117 0.000 1.176 71 A CA 1.828 53.795 52.037 -0.117 0.000 0.631 71 A CB -1.259 17.746 19.000 0.008 0.000 0.814 71 A HN 0.524 nan 8.150 nan 0.000 0.446 72 L N -0.046 121.125 121.223 -0.087 0.000 2.109 72 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 72 L C 2.234 179.074 176.870 -0.050 0.000 1.086 72 L CA 2.488 57.288 54.840 -0.067 0.000 0.760 72 L CB -0.610 41.391 42.059 -0.096 0.000 0.910 72 L HN 0.595 nan 8.230 nan 0.000 0.437 73 E N -0.534 119.597 120.200 -0.115 0.000 2.085 73 E HA -0.325 4.024 4.350 -0.001 0.000 0.194 73 E C 2.006 178.510 176.600 -0.160 0.000 0.994 73 E CA 1.721 58.043 56.400 -0.131 0.000 0.801 73 E CB -0.007 29.595 29.700 -0.162 0.000 0.743 73 E HN 0.641 nan 8.360 nan 0.000 0.453 74 E N -0.946 119.083 120.200 -0.286 0.000 2.158 74 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 74 E C 1.711 178.260 176.600 -0.085 0.000 0.982 74 E CA 0.674 56.910 56.400 -0.272 0.000 0.823 74 E CB -0.203 29.208 29.700 -0.482 0.000 0.766 74 E HN 0.363 nan 8.360 nan 0.000 0.468 75 Y N 0.613 120.846 120.300 -0.111 0.000 2.181 75 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 75 Y C 1.610 177.554 175.900 0.073 0.000 1.146 75 Y CA 1.633 59.734 58.100 0.001 0.000 1.164 75 Y CB -0.083 38.343 38.460 -0.058 0.000 0.982 75 Y HN 0.024 nan 8.280 nan 0.000 0.515 76 L N -1.366 119.971 121.223 0.189 0.000 2.056 76 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 76 L C 2.363 179.247 176.870 0.023 0.000 1.078 76 L CA 1.062 55.976 54.840 0.122 0.000 0.749 76 L CB -0.798 41.313 42.059 0.087 0.000 0.901 76 L HN 0.090 nan 8.230 nan 0.000 0.433 77 V N -0.803 119.100 119.914 -0.018 0.000 2.261 77 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 77 V C 2.451 178.493 176.094 -0.086 0.000 1.047 77 V CA 2.102 64.376 62.300 -0.044 0.000 1.015 77 V CB -0.533 31.256 31.823 -0.058 0.000 0.642 77 V HN 0.384 nan 8.190 nan 0.000 0.446 78 S N -1.108 114.510 115.700 -0.137 0.000 2.528 78 S HA -0.170 4.299 4.470 -0.001 0.000 0.244 78 S C 1.273 175.599 174.600 -0.457 0.000 0.982 78 S CA 1.105 59.151 58.200 -0.256 0.000 0.953 78 S CB -0.392 62.636 63.200 -0.287 0.000 0.754 78 S HN 0.772 nan 8.310 nan 0.000 0.529 79 H N -0.312 118.602 119.070 -0.261 0.000 2.528 79 H HA 0.555 5.110 4.556 -0.001 0.000 0.282 79 H C 1.011 176.268 175.328 -0.117 0.000 1.097 79 H CA 0.081 55.994 56.048 -0.225 0.000 1.121 79 H CB 0.171 29.736 29.762 -0.329 0.000 1.590 79 H HN 0.252 nan 8.280 nan 0.000 0.553 80 A N 0.452 123.248 122.820 -0.041 0.000 2.847 80 A HA -0.245 4.075 4.320 -0.001 0.000 0.263 80 A C 0.145 177.734 177.584 0.010 0.000 1.391 80 A CA 0.695 52.721 52.037 -0.018 0.000 0.866 80 A CB -2.642 16.344 19.000 -0.023 0.000 1.057 80 A HN 0.375 nan 8.150 nan 0.000 0.673 81 I N 0.981 121.565 120.570 0.024 0.000 2.287 81 I HA 0.297 4.467 4.170 -0.001 0.000 0.290 81 I C -2.155 173.979 176.117 0.029 0.000 1.069 81 I CA -2.212 59.104 61.300 0.026 0.000 1.237 81 I CB 1.099 39.121 38.000 0.036 0.000 1.418 81 I HN -0.003 nan 8.210 nan 0.000 0.481 82 P HA 0.014 nan 4.420 nan 0.000 0.264 82 P C -0.743 176.600 177.300 0.071 0.000 1.193 82 P CA -0.184 62.947 63.100 0.051 0.000 0.763 82 P CB 0.323 32.054 31.700 0.052 0.000 0.810 83 C N 2.486 121.841 119.300 0.093 0.000 3.236 83 C HA 0.799 5.258 4.460 -0.001 0.000 0.312 83 C C -1.493 173.600 174.990 0.172 0.000 1.374 83 C CA -1.028 58.052 59.018 0.104 0.000 1.455 83 C CB 1.133 28.899 27.740 0.045 0.000 1.834 83 C HN 0.531 nan 8.230 nan 0.000 0.460 84 Y N 0.738 121.002 120.300 -0.060 0.000 2.479 84 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 84 Y C -0.239 175.530 175.900 -0.219 0.000 1.055 84 Y CA -0.063 57.942 58.100 -0.158 0.000 1.023 84 Y CB 2.092 40.373 38.460 -0.300 0.000 1.287 84 Y HN 1.101 nan 8.280 nan 0.000 0.447 85 S N 6.211 121.447 115.700 -0.774 0.000 2.462 85 S HA 0.682 5.151 4.470 -0.001 0.000 0.294 85 S C -1.383 172.858 174.600 -0.598 0.000 1.144 85 S CA -0.559 57.312 58.200 -0.547 0.000 1.088 85 S CB 0.167 63.136 63.200 -0.384 0.000 1.009 85 S HN 0.640 nan 8.310 nan 0.000 0.484 86 L N 4.935 125.966 121.223 -0.320 0.000 2.287 86 L HA 0.575 4.915 4.340 -0.001 0.000 0.287 86 L C -0.694 176.048 176.870 -0.212 0.000 1.022 86 L CA -0.644 54.117 54.840 -0.133 0.000 0.814 86 L CB 1.332 43.436 42.059 0.074 0.000 1.217 86 L HN 0.771 nan 8.230 nan 0.000 0.420 87 D N 1.452 121.716 120.400 -0.225 0.000 2.652 87 D HA 0.297 4.937 4.640 -0.001 0.000 0.285 87 D C 0.962 177.146 176.300 -0.194 0.000 1.173 87 D CA -0.388 53.280 54.000 -0.553 0.000 0.981 87 D CB 0.972 41.532 40.800 -0.400 0.000 1.440 87 D HN 0.320 nan 8.370 nan 0.000 0.485 88 G N -0.462 108.209 108.800 -0.215 0.000 2.505 88 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.220 88 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.220 88 G C 0.994 175.867 174.900 -0.046 0.000 1.145 88 G CA 1.144 46.264 45.100 0.033 0.000 0.761 88 G HN 0.635 nan 8.290 nan 0.000 0.571 89 D N 1.048 121.401 120.400 -0.078 0.000 2.104 89 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 89 D C 2.061 178.345 176.300 -0.027 0.000 0.994 89 D CA 1.532 55.495 54.000 -0.061 0.000 0.830 89 D CB -0.051 40.717 40.800 -0.052 0.000 0.959 89 D HN 0.470 nan 8.370 nan 0.000 0.452 90 N N -0.196 118.502 118.700 -0.004 0.000 2.280 90 N HA -0.043 4.697 4.740 -0.001 0.000 0.192 90 N C 1.186 176.745 175.510 0.081 0.000 1.109 90 N CA 0.243 53.323 53.050 0.051 0.000 0.855 90 N CB 0.483 39.009 38.487 0.066 0.000 0.974 90 N HN 0.107 nan 8.380 nan 0.000 0.482 91 V N -0.087 119.869 119.914 0.070 0.000 3.219 91 V HA 0.215 4.335 4.120 -0.001 0.000 0.240 91 V C 2.400 178.498 176.094 0.007 0.000 1.222 91 V CA 0.265 62.611 62.300 0.076 0.000 1.181 91 V CB -0.119 31.788 31.823 0.139 0.000 0.941 91 V HN 0.185 nan 8.190 nan 0.000 0.471 92 R N -0.125 120.334 120.500 -0.068 0.000 2.115 92 R HA -0.096 4.243 4.340 -0.001 0.000 0.230 92 R C 1.407 177.611 176.300 -0.159 0.000 1.111 92 R CA 1.262 57.263 56.100 -0.165 0.000 0.976 92 R CB 0.059 30.205 30.300 -0.257 0.000 0.870 92 R HN 0.558 nan 8.270 nan 0.000 0.445 93 H N -1.557 117.546 119.070 0.055 0.000 2.488 93 H HA 0.326 4.881 4.556 -0.001 0.000 0.294 93 H C 0.507 175.861 175.328 0.044 0.000 1.088 93 H CA 0.429 56.504 56.048 0.045 0.000 1.086 93 H CB 1.059 30.849 29.762 0.046 0.000 1.569 93 H HN 0.384 nan 8.280 nan 0.000 0.548 94 G N 0.130 108.998 108.800 0.113 0.000 3.009 94 G HA2 0.047 4.006 3.960 -0.001 0.000 0.193 94 G HA3 0.047 4.006 3.960 -0.001 0.000 0.193 94 G C 0.999 175.938 174.900 0.065 0.000 1.636 94 G CA -0.173 44.982 45.100 0.092 0.000 0.832 94 G HN 0.184 nan 8.290 nan 0.000 0.795 95 L N 1.201 122.461 121.223 0.061 0.000 2.034 95 L HA -0.061 4.278 4.340 -0.001 0.000 0.217 95 L C 1.436 178.318 176.870 0.020 0.000 1.077 95 L CA 2.227 57.093 54.840 0.044 0.000 0.769 95 L CB -0.672 41.418 42.059 0.053 0.000 0.890 95 L HN 0.453 nan 8.230 nan 0.000 0.435 96 N N -1.074 117.628 118.700 0.004 0.000 2.321 96 N HA 0.062 4.802 4.740 -0.001 0.000 0.242 96 N C 1.039 176.539 175.510 -0.017 0.000 1.141 96 N CA -0.084 52.950 53.050 -0.027 0.000 0.864 96 N CB 0.137 38.581 38.487 -0.073 0.000 1.100 96 N HN 0.408 nan 8.380 nan 0.000 0.510 97 R N 0.992 121.508 120.500 0.027 0.000 2.189 97 R HA -0.063 4.277 4.340 -0.001 0.000 0.223 97 R C 0.489 176.809 176.300 0.033 0.000 1.092 97 R CA 1.253 57.391 56.100 0.063 0.000 0.989 97 R CB -0.362 29.992 30.300 0.090 0.000 0.876 97 R HN 0.223 nan 8.270 nan 0.000 0.457 98 N N 0.954 119.659 118.700 0.008 0.000 2.276 98 N HA 0.082 4.822 4.740 -0.001 0.000 0.212 98 N C -0.293 175.202 175.510 -0.025 0.000 1.127 98 N CA -0.036 53.013 53.050 -0.000 0.000 0.834 98 N CB 0.215 38.704 38.487 0.005 0.000 1.014 98 N HN 0.216 nan 8.380 nan 0.000 0.491 99 L N 0.200 121.388 121.223 -0.059 0.000 2.305 99 L HA 0.634 4.973 4.340 -0.001 0.000 0.284 99 L C 0.978 177.728 176.870 -0.201 0.000 1.013 99 L CA -1.079 53.695 54.840 -0.111 0.000 0.819 99 L CB 1.803 43.784 42.059 -0.129 0.000 1.227 99 L HN 0.089 nan 8.230 nan 0.000 0.417 100 G N 1.248 109.951 108.800 -0.161 0.000 2.666 100 G HA2 0.273 4.233 3.960 -0.001 0.000 0.207 100 G HA3 0.273 4.233 3.960 -0.001 0.000 0.207 100 G C -0.007 174.659 174.900 -0.390 0.000 1.481 100 G CA -0.072 44.917 45.100 -0.185 0.000 1.071 100 G HN 0.487 nan 8.290 nan 0.000 0.572 101 F N 0.476 120.459 119.950 0.055 0.000 2.682 101 F HA 0.256 4.782 4.527 -0.001 0.000 0.308 101 F C 1.795 177.632 175.800 0.062 0.000 1.093 101 F CA -0.094 57.943 58.000 0.062 0.000 1.244 101 F CB 0.357 39.400 39.000 0.072 0.000 1.052 101 F HN 0.273 nan 8.300 nan 0.000 0.573 102 S N 1.233 117.028 115.700 0.159 0.000 2.558 102 S HA -0.008 4.461 4.470 -0.001 0.000 0.291 102 S C -1.564 173.094 174.600 0.096 0.000 1.306 102 S CA -0.894 57.372 58.200 0.110 0.000 1.056 102 S CB 0.886 64.127 63.200 0.067 0.000 0.836 102 S HN -0.051 nan 8.310 nan 0.000 0.504 103 P HA -0.084 nan 4.420 nan 0.000 0.216 103 P C 1.712 179.045 177.300 0.055 0.000 1.154 103 P CA 1.901 65.054 63.100 0.089 0.000 0.865 103 P CB -0.471 31.257 31.700 0.048 0.000 0.789 104 G N -0.724 108.093 108.800 0.029 0.000 2.408 104 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 104 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 104 G C 1.250 176.155 174.900 0.008 0.000 1.150 104 G CA 0.859 45.966 45.100 0.011 0.000 0.776 104 G HN 0.184 nan 8.290 nan 0.000 0.542 105 D N 0.307 120.710 120.400 0.005 0.000 2.117 105 D HA -0.015 4.624 4.640 -0.001 0.000 0.198 105 D C 2.681 178.961 176.300 -0.034 0.000 0.982 105 D CA 0.529 54.512 54.000 -0.027 0.000 0.828 105 D CB -0.193 40.575 40.800 -0.052 0.000 0.967 105 D HN 0.186 nan 8.370 nan 0.000 0.464 106 R N 0.430 120.932 120.500 0.004 0.000 2.120 106 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 106 R C 2.137 178.475 176.300 0.064 0.000 1.123 106 R CA 1.075 57.197 56.100 0.036 0.000 0.975 106 R CB -0.065 30.310 30.300 0.124 0.000 0.866 106 R HN 0.287 nan 8.270 nan 0.000 0.446 107 E N 0.416 120.657 120.200 0.069 0.000 2.072 107 E HA -0.238 4.111 4.350 -0.001 0.000 0.191 107 E C 1.735 178.350 176.600 0.025 0.000 0.985 107 E CA 1.283 57.719 56.400 0.059 0.000 0.801 107 E CB 0.164 29.882 29.700 0.030 0.000 0.750 107 E HN 0.138 nan 8.360 nan 0.000 0.452 108 E N 0.876 121.078 120.200 0.002 0.000 2.152 108 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 108 E C 1.703 178.286 176.600 -0.028 0.000 0.983 108 E CA 1.253 57.646 56.400 -0.012 0.000 0.818 108 E CB -0.340 29.349 29.700 -0.018 0.000 0.758 108 E HN 0.308 nan 8.360 nan 0.000 0.467 109 N N -0.087 118.583 118.700 -0.050 0.000 2.036 109 N HA -0.202 4.538 4.740 -0.001 0.000 0.195 109 N C 1.850 177.293 175.510 -0.111 0.000 1.037 109 N CA 1.779 54.768 53.050 -0.102 0.000 0.855 109 N CB -0.134 38.277 38.487 -0.126 0.000 1.033 109 N HN 0.238 nan 8.380 nan 0.000 0.423 110 I N 0.732 121.281 120.570 -0.035 0.000 2.406 110 I HA -0.136 4.033 4.170 -0.001 0.000 0.249 110 I C 2.758 178.936 176.117 0.103 0.000 1.122 110 I CA 0.378 61.710 61.300 0.054 0.000 1.431 110 I CB -0.239 37.859 38.000 0.163 0.000 1.087 110 I HN 0.162 nan 8.210 nan 0.000 0.424 111 R N 1.056 121.586 120.500 0.050 0.000 2.080 111 R HA -0.191 4.149 4.340 -0.001 0.000 0.236 111 R C 2.474 178.805 176.300 0.050 0.000 1.137 111 R CA 1.726 57.849 56.100 0.039 0.000 0.943 111 R CB -0.147 30.160 30.300 0.011 0.000 0.846 111 R HN 0.272 nan 8.270 nan 0.000 0.431 112 R N 0.019 120.532 120.500 0.021 0.000 2.091 112 R HA -0.129 4.211 4.340 -0.001 0.000 0.238 112 R C 2.416 178.749 176.300 0.056 0.000 1.136 112 R CA 1.747 57.861 56.100 0.024 0.000 0.959 112 R CB -0.448 29.850 30.300 -0.004 0.000 0.856 112 R HN 0.308 nan 8.270 nan 0.000 0.437 113 I N 0.669 121.252 120.570 0.022 0.000 2.226 113 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 113 I C 2.628 178.908 176.117 0.271 0.000 1.100 113 I CA 1.295 62.622 61.300 0.044 0.000 1.374 113 I CB -0.352 37.504 38.000 -0.241 0.000 1.057 113 I HN 0.211 nan 8.210 nan 0.000 0.413 114 A N 0.238 123.266 122.820 0.346 0.000 1.902 114 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 114 A C 2.236 180.005 177.584 0.308 0.000 1.181 114 A CA 1.464 53.770 52.037 0.449 0.000 0.623 114 A CB -0.437 18.692 19.000 0.215 0.000 0.818 114 A HN 0.335 nan 8.150 nan 0.000 0.443 115 E N -0.064 120.234 120.200 0.164 0.000 2.110 115 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 115 E C 2.199 178.876 176.600 0.129 0.000 0.988 115 E CA 1.375 57.830 56.400 0.092 0.000 0.804 115 E CB -0.518 29.211 29.700 0.049 0.000 0.745 115 E HN 0.431 nan 8.360 nan 0.000 0.458 116 V N 1.573 121.603 119.914 0.193 0.000 2.358 116 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 116 V C 2.502 178.840 176.094 0.407 0.000 1.047 116 V CA 1.589 64.050 62.300 0.269 0.000 1.035 116 V CB -0.924 31.068 31.823 0.281 0.000 0.658 116 V HN 0.223 nan 8.190 nan 0.000 0.452 117 A N 0.071 123.138 122.820 0.411 0.000 1.917 117 A HA -0.329 3.991 4.320 -0.001 0.000 0.219 117 A C 2.366 180.227 177.584 0.463 0.000 1.182 117 A CA 2.492 54.826 52.037 0.494 0.000 0.633 117 A CB -0.560 18.810 19.000 0.616 0.000 0.819 117 A HN 0.538 nan 8.150 nan 0.000 0.448 118 K N -0.343 120.185 120.400 0.214 0.000 2.057 118 K HA -0.068 4.251 4.320 -0.001 0.000 0.207 118 K C 1.905 178.524 176.600 0.031 0.000 1.049 118 K CA 1.366 57.571 56.287 -0.137 0.000 0.931 118 K CB -0.309 31.958 32.500 -0.390 0.000 0.714 118 K HN 0.506 nan 8.250 nan 0.000 0.440 119 L N -0.007 121.257 121.223 0.069 0.000 2.083 119 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 119 L C 2.308 179.163 176.870 -0.025 0.000 1.083 119 L CA 1.172 56.004 54.840 -0.013 0.000 0.752 119 L CB -0.427 41.594 42.059 -0.062 0.000 0.899 119 L HN 0.126 nan 8.230 nan 0.000 0.433 120 F N -0.028 119.976 119.950 0.091 0.000 2.146 120 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 120 F C 2.607 178.474 175.800 0.111 0.000 1.096 120 F CA 1.278 59.337 58.000 0.100 0.000 1.275 120 F CB -0.538 38.548 39.000 0.145 0.000 1.008 120 F HN -0.006 nan 8.300 nan 0.000 0.480 121 A N -0.354 122.658 122.820 0.320 0.000 1.902 121 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 121 A C 1.861 179.600 177.584 0.259 0.000 1.181 121 A CA 2.084 54.278 52.037 0.261 0.000 0.623 121 A CB -1.058 18.141 19.000 0.332 0.000 0.818 121 A HN 0.374 nan 8.150 nan 0.000 0.443 122 D N -0.043 120.478 120.400 0.201 0.000 2.149 122 D HA -0.058 4.581 4.640 -0.001 0.000 0.198 122 D C 1.808 178.229 176.300 0.201 0.000 0.990 122 D CA 1.463 55.576 54.000 0.188 0.000 0.839 122 D CB -0.179 40.641 40.800 0.032 0.000 0.948 122 D HN 0.355 nan 8.370 nan 0.000 0.460 123 A N -0.987 121.889 122.820 0.094 0.000 2.209 123 A HA 0.367 4.686 4.320 -0.001 0.000 0.212 123 A C 1.858 179.507 177.584 0.109 0.000 1.158 123 A CA 1.205 53.269 52.037 0.045 0.000 0.742 123 A CB -0.546 18.389 19.000 -0.108 0.000 0.790 123 A HN 0.508 nan 8.150 nan 0.000 0.472 124 G N -2.094 106.773 108.800 0.111 0.000 2.141 124 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.242 124 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.242 124 G C -0.083 174.728 174.900 -0.149 0.000 0.982 124 G CA 0.289 45.280 45.100 -0.182 0.000 0.662 124 G HN 0.412 nan 8.290 nan 0.000 0.527 125 L N 0.378 121.614 121.223 0.021 0.000 2.334 125 L HA 0.662 5.001 4.340 -0.001 0.000 0.275 125 L C 0.885 177.814 176.870 0.099 0.000 1.036 125 L CA -1.142 53.753 54.840 0.091 0.000 0.807 125 L CB 1.993 44.201 42.059 0.249 0.000 1.231 125 L HN -0.047 nan 8.230 nan 0.000 0.438 126 V N 1.675 121.634 119.914 0.075 0.000 2.446 126 V HA 0.010 4.130 4.120 -0.001 0.000 0.276 126 V C 0.028 176.184 176.094 0.103 0.000 1.030 126 V CA -0.246 62.104 62.300 0.083 0.000 1.033 126 V CB 0.797 32.649 31.823 0.049 0.000 0.993 126 V HN 0.796 nan 8.190 nan 0.000 0.477 127 C N 7.964 127.340 119.300 0.126 0.000 2.303 127 C HA 0.665 5.124 4.460 -0.001 0.000 0.326 127 C C -0.118 174.888 174.990 0.028 0.000 1.285 127 C CA -0.727 58.341 59.018 0.085 0.000 1.675 127 C CB -0.687 27.162 27.740 0.181 0.000 2.289 127 C HN 0.804 nan 8.230 nan 0.000 0.512 128 I N 6.317 126.852 120.570 -0.058 0.000 2.339 128 I HA 0.371 4.541 4.170 -0.001 0.000 0.290 128 I C 0.600 176.613 176.117 -0.174 0.000 0.994 128 I CA 0.125 61.362 61.300 -0.105 0.000 1.191 128 I CB 1.856 39.783 38.000 -0.122 0.000 1.343 128 I HN 0.759 nan 8.210 nan 0.000 0.458 129 T N 1.408 115.827 114.554 -0.226 0.000 2.855 129 T HA 0.514 4.864 4.350 -0.001 0.000 0.281 129 T C 0.203 174.623 174.700 -0.467 0.000 1.007 129 T CA -0.658 61.231 62.100 -0.352 0.000 1.009 129 T CB 1.662 70.222 68.868 -0.513 0.000 0.983 129 T HN 0.589 nan 8.240 nan 0.000 0.455 130 S N 1.580 116.903 115.700 -0.629 0.000 2.740 130 S HA 0.410 4.880 4.470 -0.001 0.000 0.244 130 S C -0.741 173.457 174.600 -0.671 0.000 1.101 130 S CA -0.867 57.005 58.200 -0.548 0.000 1.123 130 S CB -0.822 62.117 63.200 -0.435 0.000 1.012 130 S HN 0.585 nan 8.310 nan 0.000 0.491 131 F N 1.648 121.417 119.950 -0.301 0.000 2.404 131 F HA 0.515 5.042 4.527 -0.001 0.000 0.339 131 F C 0.784 176.544 175.800 -0.068 0.000 1.105 131 F CA -1.485 56.413 58.000 -0.170 0.000 1.087 131 F CB 0.644 39.541 39.000 -0.172 0.000 1.143 131 F HN 0.163 nan 8.300 nan 0.000 0.491 132 I N 2.846 123.485 120.570 0.115 0.000 2.845 132 I HA -0.046 4.123 4.170 -0.001 0.000 0.290 132 I C -0.032 176.212 176.117 0.212 0.000 1.202 132 I CA 0.497 61.878 61.300 0.136 0.000 1.406 132 I CB -0.198 37.822 38.000 0.033 0.000 1.383 132 I HN 0.538 nan 8.210 nan 0.000 0.549 133 S N 7.482 123.360 115.700 0.298 0.000 2.269 133 S HA 0.301 4.771 4.470 -0.001 0.000 0.194 133 S C -1.556 173.081 174.600 0.061 0.000 1.547 133 S CA -1.192 57.179 58.200 0.286 0.000 1.186 133 S CB 0.879 64.468 63.200 0.648 0.000 1.069 133 S HN 0.509 nan 8.310 nan 0.000 0.473 134 P HA -0.003 nan 4.420 nan 0.000 0.223 134 P C -0.275 176.576 177.300 -0.749 0.000 1.151 134 P CA 0.604 63.342 63.100 -0.603 0.000 0.787 134 P CB -0.075 31.174 31.700 -0.751 0.000 0.788 135 F N -0.801 119.066 119.950 -0.138 0.000 2.436 135 F HA 0.530 5.056 4.527 -0.001 0.000 0.340 135 F C 1.835 177.548 175.800 -0.144 0.000 1.113 135 F CA -1.166 56.745 58.000 -0.148 0.000 1.022 135 F CB 1.102 40.052 39.000 -0.083 0.000 1.128 135 F HN -0.194 nan 8.300 nan 0.000 0.466 136 A N 3.358 126.191 122.820 0.022 0.000 1.917 136 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 136 A C 2.292 179.851 177.584 -0.043 0.000 1.182 136 A CA 2.034 54.041 52.037 -0.051 0.000 0.633 136 A CB -0.565 18.398 19.000 -0.062 0.000 0.819 136 A HN 0.874 nan 8.150 nan 0.000 0.448 137 K N -0.573 119.821 120.400 -0.009 0.000 1.991 137 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 137 K C 1.602 178.173 176.600 -0.048 0.000 1.049 137 K CA 1.899 58.162 56.287 -0.040 0.000 0.932 137 K CB -0.316 32.156 32.500 -0.046 0.000 0.717 137 K HN 0.489 nan 8.250 nan 0.000 0.441 138 D N 0.203 120.613 120.400 0.016 0.000 2.104 138 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 138 D C 2.101 178.325 176.300 -0.127 0.000 0.994 138 D CA 1.218 55.217 54.000 -0.001 0.000 0.830 138 D CB -0.180 40.690 40.800 0.117 0.000 0.959 138 D HN 0.278 nan 8.370 nan 0.000 0.452 139 R N 0.441 120.858 120.500 -0.139 0.000 2.096 139 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 139 R C 2.328 178.396 176.300 -0.387 0.000 1.127 139 R CA 1.530 57.440 56.100 -0.316 0.000 0.968 139 R CB -0.163 30.037 30.300 -0.168 0.000 0.861 139 R HN 0.385 nan 8.270 nan 0.000 0.440 140 E N 0.406 120.451 120.200 -0.259 0.000 2.122 140 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 140 E C 1.742 178.158 176.600 -0.307 0.000 0.977 140 E CA 0.828 57.068 56.400 -0.267 0.000 0.820 140 E CB -0.328 29.274 29.700 -0.163 0.000 0.770 140 E HN 0.134 nan 8.360 nan 0.000 0.462 141 N N 0.681 119.235 118.700 -0.243 0.000 2.137 141 N HA -0.232 4.508 4.740 -0.001 0.000 0.190 141 N C 1.765 177.093 175.510 -0.303 0.000 1.017 141 N CA 1.752 54.669 53.050 -0.223 0.000 0.859 141 N CB -0.180 38.217 38.487 -0.149 0.000 1.002 141 N HN 0.391 nan 8.380 nan 0.000 0.428 142 A N 1.471 124.020 122.820 -0.453 0.000 1.858 142 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 142 A C 2.276 179.273 177.584 -0.978 0.000 1.190 142 A CA 1.403 53.081 52.037 -0.599 0.000 0.617 142 A CB -0.696 17.724 19.000 -0.968 0.000 0.827 142 A HN 0.358 nan 8.150 nan 0.000 0.443 143 R N 0.287 119.849 120.500 -1.562 0.000 2.096 143 R HA -0.229 4.111 4.340 -0.001 0.000 0.240 143 R C 2.349 178.275 176.300 -0.623 0.000 1.139 143 R CA 2.192 57.318 56.100 -1.624 0.000 0.952 143 R CB -0.348 29.357 30.300 -0.993 0.000 0.854 143 R HN 0.611 nan 8.270 nan 0.000 0.436 144 K N 1.329 121.481 120.400 -0.414 0.000 2.009 144 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 144 K C 2.207 178.716 176.600 -0.153 0.000 1.049 144 K CA 2.266 58.418 56.287 -0.226 0.000 0.929 144 K CB -0.616 31.774 32.500 -0.185 0.000 0.714 144 K HN 0.504 nan 8.250 nan 0.000 0.440 145 I N -1.323 119.160 120.570 -0.145 0.000 2.423 145 I HA -0.231 3.938 4.170 -0.001 0.000 0.254 145 I C 1.592 177.641 176.117 -0.112 0.000 1.151 145 I CA 1.446 62.681 61.300 -0.109 0.000 1.421 145 I CB -0.528 37.411 38.000 -0.101 0.000 1.079 145 I HN 0.167 nan 8.210 nan 0.000 0.431 146 H N 1.137 120.110 119.070 -0.160 0.000 2.317 146 H HA 0.009 4.565 4.556 -0.001 0.000 0.304 146 H C 2.208 177.493 175.328 -0.071 0.000 1.067 146 H CA 1.787 57.791 56.048 -0.073 0.000 1.352 146 H CB -0.100 29.648 29.762 -0.024 0.000 1.398 146 H HN 0.394 nan 8.280 nan 0.000 0.510 147 E N 0.235 120.440 120.200 0.008 0.000 2.058 147 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 147 E C 2.273 178.861 176.600 -0.020 0.000 0.997 147 E CA 1.485 57.875 56.400 -0.017 0.000 0.801 147 E CB -0.049 29.617 29.700 -0.058 0.000 0.746 147 E HN 0.288 nan 8.360 nan 0.000 0.450 148 S N 0.294 115.969 115.700 -0.040 0.000 2.413 148 S HA -0.248 4.221 4.470 -0.001 0.000 0.237 148 S C 1.748 176.328 174.600 -0.033 0.000 1.044 148 S CA 1.285 59.461 58.200 -0.041 0.000 1.024 148 S CB -0.141 63.027 63.200 -0.053 0.000 0.829 148 S HN 0.404 nan 8.310 nan 0.000 0.475 149 A N -0.256 122.546 122.820 -0.030 0.000 2.387 149 A HA 0.570 4.890 4.320 -0.001 0.000 0.234 149 A C 1.357 178.938 177.584 -0.006 0.000 1.253 149 A CA 0.461 52.480 52.037 -0.029 0.000 0.894 149 A CB -0.496 18.474 19.000 -0.050 0.000 0.963 149 A HN 0.889 nan 8.150 nan 0.000 0.508 150 G N -0.311 108.495 108.800 0.010 0.000 2.249 150 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.273 150 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.273 150 G C -0.105 174.844 174.900 0.080 0.000 1.036 150 G CA 0.555 45.673 45.100 0.030 0.000 0.824 150 G HN 0.514 nan 8.290 nan 0.000 0.504 151 L N 0.603 121.894 121.223 0.112 0.000 2.280 151 L HA 0.406 4.745 4.340 -0.001 0.000 0.287 151 L C -1.962 175.008 176.870 0.166 0.000 1.023 151 L CA -2.355 52.604 54.840 0.197 0.000 0.819 151 L CB 1.804 44.007 42.059 0.241 0.000 1.212 151 L HN -0.137 nan 8.230 nan 0.000 0.420 152 P HA 0.022 nan 4.420 nan 0.000 0.265 152 P C -1.129 175.939 177.300 -0.387 0.000 1.193 152 P CA 0.268 63.249 63.100 -0.197 0.000 0.765 152 P CB 0.314 31.934 31.700 -0.133 0.000 0.823 153 F N 4.044 123.509 119.950 -0.810 0.000 2.547 153 F HA 0.610 5.137 4.527 -0.001 0.000 0.316 153 F C -1.542 173.769 175.800 -0.816 0.000 1.121 153 F CA -0.874 56.695 58.000 -0.718 0.000 0.911 153 F CB 1.105 39.792 39.000 -0.522 0.000 1.179 153 F HN 0.113 nan 8.300 nan 0.000 0.443 154 F N 4.220 123.919 119.950 -0.419 0.000 2.499 154 F HA 0.299 4.826 4.527 -0.001 0.000 0.333 154 F C -0.323 175.292 175.800 -0.308 0.000 1.138 154 F CA -0.862 57.008 58.000 -0.217 0.000 0.945 154 F CB 1.728 40.653 39.000 -0.125 0.000 1.181 154 F HN 0.454 nan 8.300 nan 0.000 0.435 155 E N 4.556 124.783 120.200 0.046 0.000 2.105 155 E HA 0.325 4.674 4.350 -0.001 0.000 0.285 155 E C -0.934 175.768 176.600 0.169 0.000 1.055 155 E CA -0.480 55.985 56.400 0.108 0.000 0.843 155 E CB 0.548 30.357 29.700 0.182 0.000 1.067 155 E HN 0.392 nan 8.360 nan 0.000 0.398 156 I N 5.593 126.271 120.570 0.181 0.000 2.339 156 I HA 0.180 4.350 4.170 -0.001 0.000 0.290 156 I C -0.392 175.889 176.117 0.273 0.000 0.994 156 I CA -0.847 60.553 61.300 0.166 0.000 1.191 156 I CB 0.430 38.474 38.000 0.073 0.000 1.343 156 I HN 0.569 nan 8.210 nan 0.000 0.458 157 F N 7.996 127.996 119.950 0.084 0.000 2.377 157 F HA 0.315 4.841 4.527 -0.001 0.000 0.360 157 F C 0.004 175.835 175.800 0.051 0.000 1.147 157 F CA -1.106 56.953 58.000 0.099 0.000 1.170 157 F CB 0.539 39.607 39.000 0.114 0.000 1.339 157 F HN 0.121 nan 8.300 nan 0.000 0.552 158 V N 5.986 125.956 119.914 0.093 0.000 2.370 158 V HA 0.083 4.203 4.120 -0.001 0.000 0.257 158 V C -0.257 175.610 176.094 -0.378 0.000 1.064 158 V CA -0.262 61.958 62.300 -0.134 0.000 0.975 158 V CB 0.398 32.204 31.823 -0.028 0.000 1.067 158 V HN 0.583 nan 8.190 nan 0.000 0.485 159 D N 4.579 124.583 120.400 -0.660 0.000 2.440 159 D HA 0.673 5.312 4.640 -0.001 0.000 0.239 159 D C -0.291 175.785 176.300 -0.374 0.000 1.084 159 D CA -0.046 53.445 54.000 -0.849 0.000 0.843 159 D CB 1.616 41.529 40.800 -1.477 0.000 1.097 159 D HN 0.651 nan 8.370 nan 0.000 0.531 160 A N 3.946 126.626 122.820 -0.233 0.000 2.498 160 A HA 0.791 5.110 4.320 -0.001 0.000 0.298 160 A C -2.724 174.803 177.584 -0.095 0.000 1.075 160 A CA -1.494 50.458 52.037 -0.142 0.000 0.714 160 A CB 1.307 20.238 19.000 -0.114 0.000 1.299 160 A HN 0.469 nan 8.150 nan 0.000 0.407 161 P HA 0.241 nan 4.420 nan 0.000 0.275 161 P C 0.985 178.258 177.300 -0.046 0.000 1.228 161 P CA -0.518 62.560 63.100 -0.036 0.000 0.786 161 P CB 0.631 32.313 31.700 -0.030 0.000 0.927 162 L N 3.563 124.776 121.223 -0.018 0.000 2.043 162 L HA -0.277 4.062 4.340 -0.001 0.000 0.212 162 L C 1.829 178.639 176.870 -0.099 0.000 1.075 162 L CA 2.528 57.357 54.840 -0.019 0.000 0.752 162 L CB -1.343 40.745 42.059 0.049 0.000 0.891 162 L HN 0.492 nan 8.230 nan 0.000 0.432 163 N N -0.646 118.009 118.700 -0.075 0.000 2.166 163 N HA -0.236 4.504 4.740 -0.001 0.000 0.186 163 N C 1.709 177.137 175.510 -0.136 0.000 1.019 163 N CA 1.985 54.975 53.050 -0.100 0.000 0.856 163 N CB -0.529 37.925 38.487 -0.056 0.000 0.993 163 N HN 0.352 nan 8.380 nan 0.000 0.426 164 I N 0.897 121.400 120.570 -0.113 0.000 2.252 164 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 164 I C 2.108 178.131 176.117 -0.155 0.000 1.102 164 I CA 0.638 61.870 61.300 -0.113 0.000 1.385 164 I CB -1.446 36.504 38.000 -0.084 0.000 1.064 164 I HN 0.383 nan 8.210 nan 0.000 0.414 165 C N 0.596 119.788 119.300 -0.180 0.000 2.413 165 C HA -0.179 4.280 4.460 -0.001 0.000 0.276 165 C C 2.823 177.519 174.990 -0.489 0.000 1.248 165 C CA 0.904 59.793 59.018 -0.216 0.000 1.742 165 C CB -1.086 26.596 27.740 -0.095 0.000 2.017 165 C HN 0.537 nan 8.230 nan 0.000 0.481 166 E N 1.078 120.843 120.200 -0.724 0.000 2.106 166 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 166 E C 2.089 178.467 176.600 -0.369 0.000 0.984 166 E CA 1.355 57.231 56.400 -0.873 0.000 0.806 166 E CB 0.041 29.357 29.700 -0.640 0.000 0.750 166 E HN 0.614 nan 8.360 nan 0.000 0.458 167 S N 0.293 115.852 115.700 -0.234 0.000 2.383 167 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 167 S C 1.807 176.343 174.600 -0.107 0.000 1.026 167 S CA 0.804 58.925 58.200 -0.133 0.000 0.981 167 S CB -0.162 62.980 63.200 -0.098 0.000 0.818 167 S HN 0.246 nan 8.310 nan 0.000 0.472 168 R N 1.346 121.776 120.500 -0.117 0.000 2.083 168 R HA -0.073 4.266 4.340 -0.001 0.000 0.237 168 R C 0.356 176.634 176.300 -0.036 0.000 1.137 168 R CA 1.085 57.145 56.100 -0.068 0.000 0.951 168 R CB -0.515 29.751 30.300 -0.056 0.000 0.851 168 R HN 0.157 nan 8.270 nan 0.000 0.434 169 D N 0.373 120.754 120.400 -0.032 0.000 2.781 169 D HA -0.151 4.488 4.640 -0.001 0.000 0.221 169 D C 0.754 177.092 176.300 0.062 0.000 1.224 169 D CA 0.338 54.383 54.000 0.075 0.000 0.625 169 D CB -0.496 40.337 40.800 0.056 0.000 0.987 169 D HN -0.021 nan 8.370 nan 0.000 0.402 170 V N 0.514 120.463 119.914 0.060 0.000 2.277 170 V HA -0.306 3.813 4.120 -0.001 0.000 0.255 170 V C 2.204 178.311 176.094 0.022 0.000 1.074 170 V CA 2.559 64.877 62.300 0.031 0.000 1.058 170 V CB -0.226 31.614 31.823 0.029 0.000 0.656 170 V HN 0.435 nan 8.190 nan 0.000 0.449 171 K N -1.215 119.207 120.400 0.037 0.000 2.438 171 K HA 0.395 4.714 4.320 -0.001 0.000 0.205 171 K C 1.110 177.710 176.600 0.000 0.000 1.033 171 K CA 0.567 56.862 56.287 0.014 0.000 1.089 171 K CB 0.961 33.471 32.500 0.016 0.000 0.857 171 K HN 0.534 nan 8.250 nan 0.000 0.522 172 G N 1.692 110.499 108.800 0.012 0.000 2.153 172 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.252 172 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.252 172 G C 0.713 175.574 174.900 -0.065 0.000 0.994 172 G CA 0.287 45.381 45.100 -0.010 0.000 0.698 172 G HN 0.270 nan 8.290 nan 0.000 0.521 173 L N -1.726 119.440 121.223 -0.095 0.000 2.093 173 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 173 L C 2.599 179.140 176.870 -0.547 0.000 1.085 173 L CA 1.452 56.087 54.840 -0.342 0.000 0.755 173 L CB -0.460 41.390 42.059 -0.349 0.000 0.904 173 L HN 0.336 nan 8.230 nan 0.000 0.435 174 Y N 0.924 121.040 120.300 -0.306 0.000 2.089 174 Y HA -0.323 4.227 4.550 -0.001 0.000 0.282 174 Y C 2.735 178.504 175.900 -0.219 0.000 1.139 174 Y CA 2.053 59.993 58.100 -0.266 0.000 1.123 174 Y CB -0.467 37.944 38.460 -0.081 0.000 0.980 174 Y HN 0.153 nan 8.280 nan 0.000 0.493 175 K N 0.602 121.010 120.400 0.014 0.000 2.211 175 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 175 K C 1.855 178.405 176.600 -0.083 0.000 1.047 175 K CA 1.667 57.940 56.287 -0.024 0.000 0.935 175 K CB -0.272 32.219 32.500 -0.014 0.000 0.728 175 K HN 0.176 nan 8.250 nan 0.000 0.452 176 R N 0.219 120.632 120.500 -0.145 0.000 2.092 176 R HA 0.015 4.355 4.340 -0.001 0.000 0.231 176 R C 2.514 178.683 176.300 -0.218 0.000 1.119 176 R CA 1.192 57.188 56.100 -0.173 0.000 0.970 176 R CB -0.393 29.791 30.300 -0.193 0.000 0.864 176 R HN 0.392 nan 8.270 nan 0.000 0.440 177 A N 1.194 123.807 122.820 -0.345 0.000 1.897 177 A HA -0.098 4.221 4.320 -0.001 0.000 0.215 177 A C 1.996 179.497 177.584 -0.138 0.000 1.181 177 A CA 0.877 52.715 52.037 -0.331 0.000 0.620 177 A CB -0.188 18.438 19.000 -0.623 0.000 0.821 177 A HN 0.068 nan 8.150 nan 0.000 0.443 178 R N -0.002 120.443 120.500 -0.093 0.000 2.105 178 R HA -0.080 4.259 4.340 -0.001 0.000 0.239 178 R C 1.952 178.234 176.300 -0.029 0.000 1.135 178 R CA 1.344 57.429 56.100 -0.024 0.000 0.967 178 R CB -1.198 29.104 30.300 0.004 0.000 0.861 178 R HN 0.494 nan 8.270 nan 0.000 0.442 179 A N -0.224 122.566 122.820 -0.050 0.000 2.276 179 A HA 0.312 4.631 4.320 -0.001 0.000 0.212 179 A C 1.383 178.942 177.584 -0.041 0.000 1.230 179 A CA 0.827 52.840 52.037 -0.041 0.000 0.844 179 A CB -0.289 18.683 19.000 -0.046 0.000 0.860 179 A HN 0.431 nan 8.150 nan 0.000 0.486 180 G N -0.534 108.239 108.800 -0.044 0.000 2.212 180 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.266 180 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.266 180 G C 0.746 175.618 174.900 -0.048 0.000 0.978 180 G CA 0.854 45.933 45.100 -0.035 0.000 0.632 180 G HN 0.589 nan 8.290 nan 0.000 0.537 181 E N -0.269 119.889 120.200 -0.070 0.000 2.107 181 E HA 0.124 4.473 4.350 -0.001 0.000 0.191 181 E C 1.105 177.645 176.600 -0.101 0.000 0.982 181 E CA 0.958 57.311 56.400 -0.077 0.000 0.809 181 E CB 0.075 29.724 29.700 -0.084 0.000 0.756 181 E HN 0.718 nan 8.360 nan 0.000 0.459 182 I N 1.553 122.037 120.570 -0.144 0.000 2.378 182 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 182 I C -0.110 175.955 176.117 -0.085 0.000 0.992 182 I CA -1.031 60.172 61.300 -0.163 0.000 1.154 182 I CB 1.226 39.074 38.000 -0.253 0.000 1.315 182 I HN -0.236 nan 8.210 nan 0.000 0.448 183 K N 3.490 123.863 120.400 -0.046 0.000 2.123 183 K HA 0.543 4.862 4.320 -0.001 0.000 0.248 183 K C 0.796 177.434 176.600 0.065 0.000 0.969 183 K CA -0.455 55.843 56.287 0.019 0.000 0.882 183 K CB 1.426 33.943 32.500 0.028 0.000 1.080 183 K HN 0.892 nan 8.250 nan 0.000 0.441 184 G N 1.227 110.086 108.800 0.098 0.000 2.153 184 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.252 184 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.252 184 G C -0.182 174.794 174.900 0.126 0.000 0.994 184 G CA -0.038 45.133 45.100 0.119 0.000 0.698 184 G HN 0.450 nan 8.290 nan 0.000 0.521 185 F N 2.430 122.358 119.950 -0.036 0.000 2.541 185 F HA 0.489 5.015 4.527 -0.001 0.000 0.378 185 F C 1.340 177.118 175.800 -0.036 0.000 1.068 185 F CA 0.530 58.483 58.000 -0.078 0.000 1.199 185 F CB 0.790 39.696 39.000 -0.157 0.000 1.091 185 F HN 0.166 nan 8.300 nan 0.000 0.555 186 T N 4.293 118.536 114.554 -0.519 0.000 2.928 186 T HA 0.386 4.735 4.350 -0.001 0.000 0.305 186 T C 1.144 175.737 174.700 -0.178 0.000 1.035 186 T CA 0.688 62.617 62.100 -0.285 0.000 1.145 186 T CB 0.263 68.971 68.868 -0.267 0.000 0.963 186 T HN 1.313 nan 8.240 nan 0.000 0.545 187 G N 3.548 112.367 108.800 0.032 0.000 2.268 187 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.240 187 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.240 187 G C 0.726 175.740 174.900 0.190 0.000 1.010 187 G CA 0.508 45.691 45.100 0.139 0.000 0.618 187 G HN 0.721 nan 8.290 nan 0.000 0.516 188 I N 0.413 121.099 120.570 0.193 0.000 3.523 188 I HA 0.225 4.395 4.170 -0.001 0.000 0.244 188 I C 1.051 177.254 176.117 0.142 0.000 1.110 188 I CA 0.833 62.252 61.300 0.198 0.000 1.517 188 I CB 0.128 38.277 38.000 0.249 0.000 1.505 188 I HN 0.198 nan 8.210 nan 0.000 0.460 189 D N 1.108 121.591 120.400 0.139 0.000 2.696 189 D HA 0.173 4.813 4.640 -0.001 0.000 0.269 189 D C -0.297 176.069 176.300 0.109 0.000 1.319 189 D CA 0.091 54.157 54.000 0.109 0.000 0.826 189 D CB 0.610 41.465 40.800 0.092 0.000 1.086 189 D HN 0.289 nan 8.370 nan 0.000 0.481 190 S N -0.998 114.769 115.700 0.110 0.000 2.567 190 S HA 0.335 4.804 4.470 -0.001 0.000 0.270 190 S C -1.321 173.350 174.600 0.119 0.000 1.152 190 S CA -0.949 57.328 58.200 0.129 0.000 0.835 190 S CB 2.170 65.455 63.200 0.143 0.000 1.115 190 S HN -0.140 nan 8.310 nan 0.000 0.459 191 D N 0.762 121.266 120.400 0.173 0.000 2.304 191 D HA 0.394 5.033 4.640 -0.001 0.000 0.247 191 D C -1.145 175.191 176.300 0.061 0.000 1.089 191 D CA 0.164 54.255 54.000 0.152 0.000 0.910 191 D CB 0.701 41.622 40.800 0.200 0.000 1.199 191 D HN 0.575 nan 8.370 nan 0.000 0.426 192 Y N 0.790 121.073 120.300 -0.028 0.000 2.335 192 Y HA 0.245 4.794 4.550 -0.001 0.000 0.338 192 Y C -0.392 175.486 175.900 -0.037 0.000 0.977 192 Y CA -0.634 57.412 58.100 -0.090 0.000 1.114 192 Y CB 1.040 39.468 38.460 -0.054 0.000 1.182 192 Y HN 0.207 nan 8.280 nan 0.000 0.463 193 E N 6.231 126.020 120.200 -0.686 0.000 2.081 193 E HA 0.194 4.544 4.350 -0.001 0.000 0.276 193 E C -0.851 175.365 176.600 -0.640 0.000 0.950 193 E CA -0.753 55.401 56.400 -0.411 0.000 0.776 193 E CB 0.905 30.483 29.700 -0.204 0.000 1.094 193 E HN 0.529 nan 8.360 nan 0.000 0.402 194 K N 3.878 124.106 120.400 -0.287 0.000 2.484 194 K HA 0.060 4.379 4.320 -0.001 0.000 0.280 194 K C -2.268 174.090 176.600 -0.404 0.000 1.013 194 K CA -1.294 54.785 56.287 -0.347 0.000 1.029 194 K CB -0.127 32.322 32.500 -0.084 0.000 0.902 194 K HN 0.198 nan 8.250 nan 0.000 0.481 195 P HA -0.062 nan 4.420 nan 0.000 0.263 195 P C 0.321 177.542 177.300 -0.132 0.000 1.195 195 P CA 0.143 63.071 63.100 -0.287 0.000 0.762 195 P CB 0.602 32.157 31.700 -0.241 0.000 0.799 196 E N 1.704 121.861 120.200 -0.072 0.000 2.031 196 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 196 E C 0.990 177.601 176.600 0.019 0.000 0.994 196 E CA 1.928 58.317 56.400 -0.018 0.000 0.800 196 E CB -0.441 29.247 29.700 -0.019 0.000 0.752 196 E HN 0.552 nan 8.360 nan 0.000 0.447 197 T N -0.790 113.778 114.554 0.023 0.000 3.584 197 T HA 0.287 4.636 4.350 -0.001 0.000 0.259 197 T C -2.572 172.173 174.700 0.074 0.000 1.009 197 T CA -1.399 60.730 62.100 0.048 0.000 1.103 197 T CB 0.788 69.677 68.868 0.034 0.000 1.099 197 T HN -0.136 nan 8.240 nan 0.000 0.539 198 P HA 0.402 nan 4.420 nan 0.000 0.274 198 P C 0.456 177.835 177.300 0.133 0.000 1.237 198 P CA -0.197 62.984 63.100 0.136 0.000 0.793 198 P CB 1.419 33.238 31.700 0.198 0.000 0.977 199 E N 0.207 120.492 120.200 0.142 0.000 2.208 199 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 199 E C 0.476 177.120 176.600 0.074 0.000 0.988 199 E CA 1.281 57.755 56.400 0.123 0.000 0.828 199 E CB 0.083 29.893 29.700 0.184 0.000 0.763 199 E HN 0.289 nan 8.360 nan 0.000 0.478 200 R N -0.521 120.026 120.500 0.078 0.000 2.740 200 R HA 0.459 4.799 4.340 -0.001 0.000 0.273 200 R C -1.276 175.072 176.300 0.081 0.000 0.998 200 R CA -0.828 55.297 56.100 0.042 0.000 0.900 200 R CB 2.002 32.290 30.300 -0.019 0.000 1.223 200 R HN -0.185 nan 8.270 nan 0.000 0.466 201 V N 3.660 123.601 119.914 0.046 0.000 2.417 201 V HA 0.500 4.620 4.120 -0.001 0.000 0.291 201 V C -0.057 175.992 176.094 -0.075 0.000 1.024 201 V CA -0.791 61.513 62.300 0.007 0.000 0.861 201 V CB 1.817 33.654 31.823 0.022 0.000 0.985 201 V HN 0.433 nan 8.190 nan 0.000 0.436 202 L N 5.148 126.283 121.223 -0.146 0.000 2.316 202 L HA 0.559 4.899 4.340 -0.001 0.000 0.280 202 L C -0.047 176.709 176.870 -0.190 0.000 1.006 202 L CA -0.769 53.991 54.840 -0.134 0.000 0.836 202 L CB 1.610 43.606 42.059 -0.105 0.000 1.221 202 L HN 0.482 nan 8.230 nan 0.000 0.418 203 K N 2.526 122.841 120.400 -0.141 0.000 2.184 203 K HA 0.144 4.463 4.320 -0.001 0.000 0.259 203 K C 1.194 177.729 176.600 -0.110 0.000 1.119 203 K CA -0.131 56.072 56.287 -0.140 0.000 0.991 203 K CB 0.863 33.305 32.500 -0.097 0.000 1.522 203 K HN 0.647 nan 8.250 nan 0.000 0.405 204 T N -1.989 112.490 114.554 -0.124 0.000 3.160 204 T HA -0.057 4.292 4.350 -0.001 0.000 0.257 204 T C 1.223 175.878 174.700 -0.076 0.000 1.147 204 T CA 0.601 62.645 62.100 -0.093 0.000 1.064 204 T CB -0.009 68.801 68.868 -0.097 0.000 0.949 204 T HN 0.215 nan 8.240 nan 0.000 0.526 205 N N 0.076 118.729 118.700 -0.079 0.000 2.299 205 N HA 0.263 5.002 4.740 -0.001 0.000 0.187 205 N C 1.070 176.549 175.510 -0.051 0.000 1.099 205 N CA 0.141 53.153 53.050 -0.063 0.000 0.867 205 N CB -0.052 38.397 38.487 -0.064 0.000 0.974 205 N HN 0.433 nan 8.380 nan 0.000 0.477 206 L N -1.032 120.160 121.223 -0.053 0.000 2.966 206 L HA 0.356 4.696 4.340 -0.001 0.000 0.262 206 L C -0.081 176.767 176.870 -0.037 0.000 1.165 206 L CA -0.141 54.674 54.840 -0.042 0.000 0.978 206 L CB 0.279 42.313 42.059 -0.042 0.000 1.337 206 L HN 0.091 nan 8.230 nan 0.000 0.563 207 S N -1.600 114.077 115.700 -0.040 0.000 2.656 207 S HA 0.480 4.949 4.470 -0.001 0.000 0.273 207 S C -0.254 174.327 174.600 -0.032 0.000 1.168 207 S CA -0.517 57.664 58.200 -0.033 0.000 0.817 207 S CB 1.668 64.850 63.200 -0.031 0.000 1.146 207 S HN 0.065 nan 8.310 nan 0.000 0.475 208 T N -0.775 113.764 114.554 -0.025 0.000 2.904 208 T HA 0.460 4.809 4.350 -0.001 0.000 0.290 208 T C 1.553 176.242 174.700 -0.019 0.000 1.018 208 T CA -0.271 61.816 62.100 -0.021 0.000 1.075 208 T CB 0.636 69.494 68.868 -0.017 0.000 0.986 208 T HN 0.720 nan 8.240 nan 0.000 0.523 209 V N 1.983 121.889 119.914 -0.014 0.000 2.236 209 V HA -0.263 3.856 4.120 -0.001 0.000 0.255 209 V C 2.997 179.088 176.094 -0.003 0.000 1.068 209 V CA 2.664 64.960 62.300 -0.008 0.000 1.044 209 V CB -1.496 30.332 31.823 0.009 0.000 0.653 209 V HN 1.119 nan 8.190 nan 0.000 0.448 210 S N -0.758 114.944 115.700 0.003 0.000 2.370 210 S HA -0.264 4.205 4.470 -0.001 0.000 0.226 210 S C 1.787 176.395 174.600 0.013 0.000 1.033 210 S CA 1.986 60.191 58.200 0.009 0.000 1.011 210 S CB -0.535 62.669 63.200 0.007 0.000 0.852 210 S HN 0.690 nan 8.310 nan 0.000 0.457 211 D N 0.444 120.845 120.400 0.001 0.000 2.144 211 D HA -0.045 4.595 4.640 -0.001 0.000 0.200 211 D C 2.182 178.504 176.300 0.036 0.000 0.978 211 D CA 1.074 55.083 54.000 0.015 0.000 0.833 211 D CB -0.626 40.168 40.800 -0.009 0.000 0.961 211 D HN 0.437 nan 8.370 nan 0.000 0.470 212 C N 0.381 119.679 119.300 -0.003 0.000 2.429 212 C HA -0.086 4.373 4.460 -0.001 0.000 0.277 212 C C 2.942 177.903 174.990 -0.048 0.000 1.262 212 C CA 0.233 59.234 59.018 -0.028 0.000 1.733 212 C CB -0.819 26.895 27.740 -0.043 0.000 2.010 212 C HN 0.168 nan 8.230 nan 0.000 0.483 213 V N 0.357 120.245 119.914 -0.044 0.000 2.490 213 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 213 V C 2.529 178.539 176.094 -0.140 0.000 1.061 213 V CA 2.189 64.433 62.300 -0.094 0.000 1.064 213 V CB -0.968 30.811 31.823 -0.073 0.000 0.670 213 V HN 0.681 nan 8.190 nan 0.000 0.461 214 H N 0.454 119.432 119.070 -0.153 0.000 2.389 214 H HA -0.163 4.393 4.556 -0.001 0.000 0.299 214 H C 2.288 177.516 175.328 -0.167 0.000 1.081 214 H CA 1.933 57.879 56.048 -0.171 0.000 1.345 214 H CB 0.159 29.856 29.762 -0.108 0.000 1.393 214 H HN 0.517 nan 8.280 nan 0.000 0.520 215 Q N 0.105 119.772 119.800 -0.221 0.000 2.135 215 Q HA -0.100 4.240 4.340 -0.001 0.000 0.204 215 Q C 2.643 178.470 176.000 -0.288 0.000 0.981 215 Q CA 1.686 57.344 55.803 -0.240 0.000 0.856 215 Q CB 0.202 28.876 28.738 -0.106 0.000 0.902 215 Q HN 0.298 nan 8.270 nan 0.000 0.425 216 V N -0.306 119.446 119.914 -0.270 0.000 2.323 216 V HA -0.189 3.930 4.120 -0.001 0.000 0.244 216 V C 2.176 178.033 176.094 -0.394 0.000 1.041 216 V CA 1.230 63.357 62.300 -0.288 0.000 1.025 216 V CB -0.489 31.199 31.823 -0.224 0.000 0.656 216 V HN 0.164 nan 8.190 nan 0.000 0.451 217 V N -0.090 119.541 119.914 -0.472 0.000 2.332 217 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 217 V C 2.520 178.297 176.094 -0.528 0.000 1.055 217 V CA 2.134 64.079 62.300 -0.591 0.000 1.038 217 V CB -0.616 30.707 31.823 -0.833 0.000 0.651 217 V HN 0.594 nan 8.190 nan 0.000 0.450 218 E N -0.409 119.459 120.200 -0.554 0.000 2.049 218 E HA -0.297 4.052 4.350 -0.001 0.000 0.198 218 E C 2.189 178.577 176.600 -0.353 0.000 1.007 218 E CA 1.830 57.965 56.400 -0.441 0.000 0.809 218 E CB -0.290 29.138 29.700 -0.454 0.000 0.749 218 E HN 0.439 nan 8.360 nan 0.000 0.450 219 L N 1.210 122.219 121.223 -0.356 0.000 1.990 219 L HA -0.227 4.112 4.340 -0.001 0.000 0.213 219 L C 2.191 178.788 176.870 -0.455 0.000 1.072 219 L CA 1.675 56.297 54.840 -0.362 0.000 0.755 219 L CB -0.501 41.321 42.059 -0.396 0.000 0.889 219 L HN 0.145 nan 8.230 nan 0.000 0.432 220 L N -1.122 119.799 121.223 -0.504 0.000 2.131 220 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 220 L C 2.623 179.275 176.870 -0.364 0.000 1.092 220 L CA 1.413 55.976 54.840 -0.462 0.000 0.759 220 L CB -0.537 41.289 42.059 -0.388 0.000 0.903 220 L HN 0.480 nan 8.230 nan 0.000 0.435 221 Q N -0.261 119.274 119.800 -0.442 0.000 2.062 221 Q HA -0.176 4.163 4.340 -0.001 0.000 0.196 221 Q C 2.038 177.751 176.000 -0.478 0.000 0.967 221 Q CA 1.068 56.492 55.803 -0.633 0.000 0.832 221 Q CB -0.070 28.043 28.738 -1.043 0.000 0.899 221 Q HN 0.478 nan 8.270 nan 0.000 0.442 222 E N 0.654 120.694 120.200 -0.266 0.000 2.147 222 E HA -0.206 4.144 4.350 -0.001 0.000 0.199 222 E C 1.569 178.164 176.600 -0.008 0.000 1.005 222 E CA 0.951 57.337 56.400 -0.023 0.000 0.810 222 E CB 0.099 29.784 29.700 -0.026 0.000 0.736 222 E HN 0.243 nan 8.360 nan 0.000 0.460 223 Q N -0.116 119.639 119.800 -0.075 0.000 2.246 223 Q HA 0.086 4.426 4.340 -0.001 0.000 0.202 223 Q C -0.373 175.651 176.000 0.042 0.000 0.883 223 Q CA 0.041 55.855 55.803 0.018 0.000 0.952 223 Q CB 0.308 29.067 28.738 0.035 0.000 1.078 223 Q HN 0.324 nan 8.270 nan 0.000 0.493 224 N N -0.462 118.232 118.700 -0.009 0.000 2.741 224 N HA -0.178 4.561 4.740 -0.001 0.000 0.251 224 N C 0.481 176.001 175.510 0.016 0.000 1.112 224 N CA 0.501 53.562 53.050 0.018 0.000 0.750 224 N CB -0.668 37.864 38.487 0.073 0.000 1.119 224 N HN 0.215 nan 8.380 nan 0.000 0.561 225 I N -1.102 119.453 120.570 -0.025 0.000 2.731 225 I HA 0.114 4.284 4.170 -0.001 0.000 0.260 225 I C 0.750 176.834 176.117 -0.056 0.000 1.138 225 I CA 0.984 62.273 61.300 -0.018 0.000 1.461 225 I CB -0.055 37.942 38.000 -0.004 0.000 1.128 225 I HN -0.055 nan 8.210 nan 0.000 0.438 226 V N 3.809 123.652 119.914 -0.118 0.000 2.604 226 V HA 0.381 4.500 4.120 -0.001 0.000 0.305 226 V C -2.329 173.667 176.094 -0.164 0.000 1.043 226 V CA -1.414 60.816 62.300 -0.115 0.000 0.888 226 V CB 2.457 34.200 31.823 -0.133 0.000 0.995 226 V HN 0.032 nan 8.190 nan 0.000 0.429 227 P HA 0.301 nan 4.420 nan 0.000 0.277 227 P C -0.947 176.309 177.300 -0.075 0.000 1.240 227 P CA -0.299 62.775 63.100 -0.044 0.000 0.798 227 P CB 0.855 32.578 31.700 0.039 0.000 0.979 228 Y N 0.000 120.310 120.300 0.017 0.000 2.660 228 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 228 Y CA 0.000 58.112 58.100 0.019 0.000 1.940 228 Y CB 0.000 38.469 38.460 0.014 0.000 1.050 228 Y HN 0.000 nan 8.280 nan 0.000 0.758