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 3b5h_1_A DATA FIRST_RESID 23 DATA SEQUENCE AGTVFTTVED LGSKILLTcS LNDSATEVTG HRWLKGGVVL KEDALPGQKT DATA SEQUENCE EFKVDSDDQW GEYScVFLPE PMGTANIQLH GPPRVKAVKS SEHINEGETA DATA SEQUENCE MLVcKSESVP PVTDWAWYKI TDSEDKALMN GSESRFFVSS SQGRSELHIE DATA SEQUENCE NLNMEADPGQ YRcNGTSSKG SDQAIITLRV R 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.566 177.584 -0.030 0.000 1.274 23 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 23 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 24 G N -0.067 108.707 108.800 -0.044 0.000 2.695 24 G HA2 0.744 4.705 3.960 0.002 0.000 0.290 24 G HA3 0.744 4.705 3.960 0.002 0.000 0.290 24 G C -0.904 173.964 174.900 -0.052 0.000 1.410 24 G CA -0.210 44.863 45.100 -0.044 0.000 0.844 24 G HN 0.951 nan 8.290 nan 0.000 0.478 25 T N 0.184 114.730 114.554 -0.013 0.000 2.824 25 T HA 0.535 4.886 4.350 0.002 0.000 0.280 25 T C -0.251 174.449 174.700 -0.000 0.000 0.995 25 T CA -0.374 61.712 62.100 -0.023 0.000 1.009 25 T CB 1.829 70.695 68.868 -0.003 0.000 0.955 25 T HN 0.391 nan 8.240 nan 0.000 0.452 26 V N 3.845 123.703 119.914 -0.094 0.000 2.350 26 V HA 0.395 4.516 4.120 0.002 0.000 0.276 26 V C -0.694 175.365 176.094 -0.059 0.000 1.028 26 V CA -0.744 61.537 62.300 -0.032 0.000 0.860 26 V CB 0.021 31.827 31.823 -0.029 0.000 0.990 26 V HN 0.738 nan 8.190 nan 0.000 0.453 27 F N 2.502 122.448 119.950 -0.006 0.000 2.405 27 F HA 0.434 4.962 4.527 0.003 0.000 0.355 27 F C 0.933 176.769 175.800 0.060 0.000 1.121 27 F CA -0.053 57.961 58.000 0.023 0.000 1.112 27 F CB 1.516 40.526 39.000 0.015 0.000 1.126 27 F HN 0.334 nan 8.300 nan 0.000 0.481 28 T N 2.512 117.167 114.554 0.168 0.000 2.837 28 T HA 0.438 4.789 4.350 0.002 0.000 0.285 28 T C -0.321 174.469 174.700 0.150 0.000 0.984 28 T CA -0.209 61.981 62.100 0.151 0.000 1.049 28 T CB 1.020 69.943 68.868 0.092 0.000 0.947 28 T HN 0.601 nan 8.240 nan 0.000 0.472 29 T N 2.503 117.148 114.554 0.150 0.000 2.886 29 T HA 0.621 4.973 4.350 0.002 0.000 0.292 29 T C -1.447 173.306 174.700 0.088 0.000 1.012 29 T CA -0.530 61.636 62.100 0.110 0.000 0.982 29 T CB 1.236 70.166 68.868 0.102 0.000 1.018 29 T HN 0.464 nan 8.240 nan 0.000 0.451 30 V N 5.707 125.653 119.914 0.052 0.000 2.531 30 V HA 0.875 4.996 4.120 0.002 0.000 0.301 30 V C -1.069 175.027 176.094 0.004 0.000 1.034 30 V CA -0.491 61.824 62.300 0.024 0.000 0.865 30 V CB 1.468 33.302 31.823 0.018 0.000 0.995 30 V HN 1.012 nan 8.190 nan 0.000 0.424 31 E N 3.787 123.980 120.200 -0.011 0.000 2.393 31 E HA 0.533 4.885 4.350 0.002 0.000 0.273 31 E C -1.656 174.926 176.600 -0.030 0.000 0.918 31 E CA -1.041 55.350 56.400 -0.016 0.000 0.773 31 E CB 2.093 31.787 29.700 -0.010 0.000 1.275 31 E HN 0.547 nan 8.360 nan 0.000 0.451 32 D N 1.351 121.736 120.400 -0.026 0.000 2.345 32 D HA 0.233 4.875 4.640 0.002 0.000 0.247 32 D C -0.223 176.055 176.300 -0.036 0.000 1.108 32 D CA 0.037 54.019 54.000 -0.030 0.000 0.894 32 D CB 1.252 42.040 40.800 -0.020 0.000 1.203 32 D HN 0.345 nan 8.370 nan 0.000 0.430 33 L N 2.131 123.327 121.223 -0.045 0.000 2.678 33 L HA 0.259 4.601 4.340 0.002 0.000 0.250 33 L C 1.263 178.107 176.870 -0.044 0.000 1.455 33 L CA -0.338 54.472 54.840 -0.049 0.000 0.823 33 L CB 0.447 42.464 42.059 -0.069 0.000 1.107 33 L HN 0.705 nan 8.230 nan 0.000 0.514 34 G N 1.500 110.280 108.800 -0.032 0.000 2.846 34 G HA2 -0.464 3.498 3.960 0.002 0.000 0.317 34 G HA3 -0.464 3.498 3.960 0.002 0.000 0.317 34 G C 1.020 175.905 174.900 -0.025 0.000 1.210 34 G CA 0.900 45.984 45.100 -0.027 0.000 0.972 34 G HN 0.610 nan 8.290 nan 0.000 0.567 35 S N 0.980 116.662 115.700 -0.029 0.000 2.528 35 S HA 0.319 4.790 4.470 0.002 0.000 0.219 35 S C 0.947 175.528 174.600 -0.033 0.000 0.985 35 S CA 1.445 59.630 58.200 -0.024 0.000 0.914 35 S CB 0.095 63.282 63.200 -0.022 0.000 0.776 35 S HN 0.773 nan 8.310 nan 0.000 0.526 36 K N 0.554 120.922 120.400 -0.052 0.000 2.238 36 K HA 0.538 4.859 4.320 0.002 0.000 0.239 36 K C -0.972 175.582 176.600 -0.078 0.000 0.987 36 K CA -0.954 55.287 56.287 -0.076 0.000 0.857 36 K CB 1.055 33.489 32.500 -0.110 0.000 1.154 36 K HN 0.100 nan 8.250 nan 0.000 0.439 37 I N 2.412 122.921 120.570 -0.102 0.000 2.377 37 I HA 0.199 4.370 4.170 0.002 0.000 0.293 37 I C -0.540 175.489 176.117 -0.147 0.000 0.987 37 I CA -0.901 60.337 61.300 -0.103 0.000 1.185 37 I CB 1.198 39.138 38.000 -0.099 0.000 1.341 37 I HN 0.415 nan 8.210 nan 0.000 0.455 38 L N 7.879 129.032 121.223 -0.117 0.000 2.270 38 L HA 0.411 4.753 4.340 0.002 0.000 0.286 38 L C -0.504 176.312 176.870 -0.091 0.000 1.059 38 L CA -0.041 54.722 54.840 -0.128 0.000 0.839 38 L CB 0.237 42.240 42.059 -0.093 0.000 1.221 38 L HN 0.356 nan 8.230 nan 0.000 0.431 39 L N 4.787 125.928 121.223 -0.135 0.000 2.331 39 L HA 0.449 4.790 4.340 0.002 0.000 0.278 39 L C 0.052 176.973 176.870 0.084 0.000 1.106 39 L CA -0.171 54.647 54.840 -0.036 0.000 0.824 39 L CB 0.894 42.878 42.059 -0.125 0.000 1.142 39 L HN 0.553 nan 8.230 nan 0.000 0.443 40 T N 1.725 116.408 114.554 0.215 0.000 2.881 40 T HA 0.361 4.713 4.350 0.002 0.000 0.290 40 T C -0.812 174.093 174.700 0.342 0.000 1.000 40 T CA -0.343 61.922 62.100 0.275 0.000 0.978 40 T CB 1.432 70.394 68.868 0.158 0.000 0.997 40 T HN 0.517 nan 8.240 nan 0.000 0.443 41 c N 2.500 121.341 118.600 0.402 0.000 2.379 41 c HA 0.852 5.424 4.570 0.002 0.000 0.323 41 c C 0.324 174.644 174.090 0.383 0.000 1.262 41 c CA -0.573 55.957 56.329 0.334 0.000 1.581 41 c CB 0.946 43.596 42.510 0.233 0.000 2.221 41 c HN 0.869 nan 8.230 nan 0.000 0.497 42 S N 3.858 119.745 115.700 0.310 0.000 2.594 42 S HA 0.562 5.033 4.470 0.002 0.000 0.296 42 S C -1.109 173.543 174.600 0.087 0.000 1.124 42 S CA -0.474 57.871 58.200 0.241 0.000 1.011 42 S CB 0.664 63.964 63.200 0.167 0.000 1.016 42 S HN 0.747 nan 8.310 nan 0.000 0.485 43 L N 4.912 126.029 121.223 -0.178 0.000 2.278 43 L HA 0.478 4.819 4.340 0.002 0.000 0.287 43 L C -0.862 175.936 176.870 -0.121 0.000 1.072 43 L CA -0.313 54.311 54.840 -0.360 0.000 0.819 43 L CB 0.428 41.975 42.059 -0.855 0.000 1.176 43 L HN 0.688 nan 8.230 nan 0.000 0.435 44 N N 2.845 121.546 118.700 0.002 0.000 2.314 44 N HA 0.280 5.022 4.740 0.002 0.000 0.304 44 N C -0.779 174.735 175.510 0.008 0.000 1.073 44 N CA -0.553 52.489 53.050 -0.013 0.000 0.822 44 N CB 1.475 39.903 38.487 -0.097 0.000 1.280 44 N HN 0.421 nan 8.380 nan 0.000 0.489 45 D N -1.139 119.249 120.400 -0.021 0.000 2.716 45 D HA -0.160 4.482 4.640 0.002 0.000 0.239 45 D C -0.901 175.389 176.300 -0.017 0.000 1.125 45 D CA 0.807 54.800 54.000 -0.010 0.000 0.681 45 D CB -1.079 39.729 40.800 0.013 0.000 1.070 45 D HN 0.317 nan 8.370 nan 0.000 0.432 46 S N -1.169 114.510 115.700 -0.034 0.000 2.462 46 S HA 0.721 5.193 4.470 0.002 0.000 0.294 46 S C 1.235 175.820 174.600 -0.025 0.000 1.144 46 S CA -0.084 58.093 58.200 -0.038 0.000 1.088 46 S CB 1.611 64.771 63.200 -0.068 0.000 1.009 46 S HN 0.320 nan 8.310 nan 0.000 0.484 47 A N 3.640 126.449 122.820 -0.019 0.000 2.014 47 A HA 0.178 4.499 4.320 0.002 0.000 0.218 47 A C 1.390 178.968 177.584 -0.010 0.000 1.163 47 A CA 1.308 53.338 52.037 -0.012 0.000 0.652 47 A CB -0.640 18.354 19.000 -0.010 0.000 0.808 47 A HN 0.786 nan 8.150 nan 0.000 0.449 48 T N -0.786 113.760 114.554 -0.012 0.000 2.945 48 T HA 0.499 4.851 4.350 0.002 0.000 0.286 48 T C -0.630 174.068 174.700 -0.004 0.000 1.025 48 T CA -0.653 61.443 62.100 -0.007 0.000 1.039 48 T CB 1.119 69.983 68.868 -0.008 0.000 1.068 48 T HN 0.360 nan 8.240 nan 0.000 0.497 49 E N 1.120 121.322 120.200 0.004 0.000 2.204 49 E HA 0.482 4.834 4.350 0.002 0.000 0.276 49 E C -0.291 176.321 176.600 0.020 0.000 0.974 49 E CA -0.929 55.480 56.400 0.015 0.000 0.815 49 E CB 1.966 31.677 29.700 0.018 0.000 1.119 49 E HN 0.602 nan 8.360 nan 0.000 0.393 50 V N 1.811 121.749 119.914 0.040 0.000 2.881 50 V HA 0.218 4.339 4.120 0.002 0.000 0.303 50 V C 0.152 176.233 176.094 -0.021 0.000 1.070 50 V CA 0.447 62.764 62.300 0.027 0.000 1.074 50 V CB 1.586 33.475 31.823 0.110 0.000 1.012 50 V HN 0.777 nan 8.190 nan 0.000 0.482 51 T N 3.420 117.929 114.554 -0.074 0.000 3.058 51 T HA 0.597 4.949 4.350 0.002 0.000 0.278 51 T C 0.145 174.787 174.700 -0.097 0.000 0.974 51 T CA 0.494 62.559 62.100 -0.058 0.000 0.893 51 T CB -0.322 68.527 68.868 -0.033 0.000 1.138 51 T HN 1.606 nan 8.240 nan 0.000 0.529 52 G N 0.310 108.966 108.800 -0.241 0.000 2.336 52 G HA2 0.448 4.409 3.960 0.002 0.000 0.300 52 G HA3 0.448 4.409 3.960 0.002 0.000 0.300 52 G C -2.292 172.265 174.900 -0.571 0.000 1.375 52 G CA -0.930 44.024 45.100 -0.243 0.000 0.885 52 G HN 0.309 nan 8.290 nan 0.000 0.599 53 H N -0.929 118.063 119.070 -0.130 0.000 2.930 53 H HA 0.841 5.398 4.556 0.002 0.000 0.371 53 H C -0.169 175.056 175.328 -0.173 0.000 1.169 53 H CA -0.708 55.173 56.048 -0.279 0.000 1.157 53 H CB 2.377 31.964 29.762 -0.292 0.000 1.789 53 H HN 0.606 nan 8.280 nan 0.000 0.547 54 R N 1.626 122.036 120.500 -0.150 0.000 2.574 54 R HA 0.379 4.720 4.340 0.002 0.000 0.288 54 R C -1.977 174.206 176.300 -0.196 0.000 1.004 54 R CA -0.735 55.319 56.100 -0.077 0.000 0.895 54 R CB 1.449 31.706 30.300 -0.072 0.000 1.191 54 R HN 0.604 nan 8.270 nan 0.000 0.444 55 W N 5.275 126.534 121.300 -0.069 0.000 2.529 55 W HA 0.516 5.177 4.660 0.002 0.000 0.321 55 W C -1.002 175.423 176.519 -0.157 0.000 1.047 55 W CA -0.468 56.794 57.345 -0.137 0.000 1.216 55 W CB 1.450 30.762 29.460 -0.246 0.000 1.357 55 W HN 0.292 nan 8.180 nan 0.000 0.489 56 L N 2.209 123.476 121.223 0.073 0.000 2.283 56 L HA 0.548 4.889 4.340 0.002 0.000 0.259 56 L C 0.508 177.326 176.870 -0.087 0.000 1.027 56 L CA -0.904 53.928 54.840 -0.014 0.000 0.828 56 L CB 1.798 43.839 42.059 -0.030 0.000 1.380 56 L HN 0.365 nan 8.230 nan 0.000 0.425 57 K N -0.308 120.009 120.400 -0.139 0.000 2.609 57 K HA 0.445 4.767 4.320 0.002 0.000 0.195 57 K C 0.379 176.907 176.600 -0.121 0.000 1.144 57 K CA 0.543 56.692 56.287 -0.229 0.000 1.084 57 K CB 1.185 33.455 32.500 -0.383 0.000 0.877 57 K HN 0.911 nan 8.250 nan 0.000 0.540 58 G N 0.258 109.017 108.800 -0.069 0.000 2.799 58 G HA2 -0.196 3.766 3.960 0.002 0.000 0.200 58 G HA3 -0.196 3.766 3.960 0.002 0.000 0.200 58 G C 0.339 175.225 174.900 -0.023 0.000 1.206 58 G CA -0.362 44.717 45.100 -0.034 0.000 0.827 58 G HN 0.409 nan 8.290 nan 0.000 0.511 59 G N -0.485 108.300 108.800 -0.025 0.000 2.597 59 G HA2 0.651 4.613 3.960 0.002 0.000 0.317 59 G HA3 0.651 4.613 3.960 0.002 0.000 0.317 59 G C -0.514 174.378 174.900 -0.013 0.000 1.230 59 G CA 0.091 45.184 45.100 -0.011 0.000 0.996 59 G HN 0.972 nan 8.290 nan 0.000 0.490 60 V N 1.257 121.174 119.914 0.006 0.000 2.408 60 V HA 0.148 4.270 4.120 0.002 0.000 0.267 60 V C 1.496 177.611 176.094 0.036 0.000 1.047 60 V CA -0.076 62.236 62.300 0.021 0.000 0.937 60 V CB 0.947 32.788 31.823 0.031 0.000 0.999 60 V HN 0.708 nan 8.190 nan 0.000 0.472 61 V N 3.384 123.318 119.914 0.033 0.000 2.825 61 V HA 0.368 4.489 4.120 0.002 0.000 0.246 61 V C 0.265 176.456 176.094 0.163 0.000 1.068 61 V CA 0.665 63.001 62.300 0.061 0.000 1.088 61 V CB 0.193 31.970 31.823 -0.076 0.000 0.733 61 V HN 0.594 nan 8.190 nan 0.000 0.468 62 L N 0.236 121.563 121.223 0.173 0.000 2.591 62 L HA 0.743 5.084 4.340 0.002 0.000 0.257 62 L C -1.249 175.748 176.870 0.211 0.000 0.935 62 L CA -0.515 54.460 54.840 0.224 0.000 0.873 62 L CB 2.038 44.300 42.059 0.340 0.000 1.397 62 L HN 0.407 nan 8.230 nan 0.000 0.414 63 K N 3.160 123.657 120.400 0.161 0.000 2.589 63 K HA 0.590 4.911 4.320 0.002 0.000 0.265 63 K C -1.978 174.685 176.600 0.105 0.000 0.935 63 K CA -0.297 56.066 56.287 0.128 0.000 0.850 63 K CB 1.971 34.518 32.500 0.078 0.000 1.372 63 K HN 0.702 nan 8.250 nan 0.000 0.420 64 E N 3.482 123.745 120.200 0.105 0.000 3.364 64 E HA 0.077 4.428 4.350 0.002 0.000 0.305 64 E C -1.290 175.359 176.600 0.081 0.000 1.141 64 E CA -0.385 56.069 56.400 0.091 0.000 1.079 64 E CB -0.360 29.402 29.700 0.104 0.000 1.343 64 E HN 0.635 nan 8.360 nan 0.000 0.391 65 D N 1.774 122.195 120.400 0.035 0.000 2.911 65 D HA 0.192 4.833 4.640 0.002 0.000 0.233 65 D C 0.827 177.131 176.300 0.007 0.000 1.134 65 D CA 0.580 54.575 54.000 -0.008 0.000 1.011 65 D CB 0.161 40.948 40.800 -0.021 0.000 1.174 65 D HN 0.444 nan 8.370 nan 0.000 0.440 66 A N -0.166 122.676 122.820 0.035 0.000 2.606 66 A HA 0.171 4.493 4.320 0.002 0.000 0.230 66 A C 0.082 177.700 177.584 0.056 0.000 1.279 66 A CA -0.202 51.856 52.037 0.036 0.000 1.010 66 A CB 0.657 19.678 19.000 0.035 0.000 1.271 66 A HN 0.177 nan 8.150 nan 0.000 0.584 67 L N 2.243 123.523 121.223 0.096 0.000 2.296 67 L HA 0.515 4.856 4.340 0.002 0.000 0.286 67 L C -2.191 174.781 176.870 0.169 0.000 1.023 67 L CA -2.136 52.786 54.840 0.137 0.000 0.812 67 L CB 1.389 43.544 42.059 0.159 0.000 1.223 67 L HN 0.088 nan 8.230 nan 0.000 0.421 68 P HA 0.526 nan 4.420 nan 0.000 0.302 68 P C -0.552 176.906 177.300 0.263 0.000 1.307 68 P CA -0.457 62.725 63.100 0.138 0.000 0.754 68 P CB 0.979 32.731 31.700 0.087 0.000 1.298 69 G N -0.728 108.218 108.800 0.242 0.000 3.014 69 G HA2 -0.090 3.872 3.960 0.002 0.000 0.683 69 G HA3 -0.090 3.872 3.960 0.002 0.000 0.683 69 G C -0.093 175.063 174.900 0.428 0.000 1.271 69 G CA -0.546 44.718 45.100 0.275 0.000 0.843 69 G HN 0.383 nan 8.290 nan 0.000 0.612 70 Q N -0.215 119.765 119.800 0.301 0.000 2.466 70 Q HA 0.184 4.526 4.340 0.002 0.000 0.210 70 Q C 0.970 177.231 176.000 0.435 0.000 0.961 70 Q CA 1.055 57.045 55.803 0.311 0.000 0.953 70 Q CB 0.199 28.993 28.738 0.093 0.000 1.011 70 Q HN 0.545 nan 8.270 nan 0.000 0.516 71 K N -0.523 120.126 120.400 0.416 0.000 2.482 71 K HA 0.435 4.757 4.320 0.002 0.000 0.251 71 K C -1.484 175.187 176.600 0.118 0.000 0.936 71 K CA -0.400 56.073 56.287 0.309 0.000 0.791 71 K CB 1.919 34.521 32.500 0.170 0.000 1.213 71 K HN -0.083 nan 8.250 nan 0.000 0.428 72 T N 2.047 116.679 114.554 0.130 0.000 2.903 72 T HA 0.455 4.807 4.350 0.002 0.000 0.299 72 T C -1.577 173.322 174.700 0.333 0.000 1.093 72 T CA -0.493 61.619 62.100 0.021 0.000 1.002 72 T CB 1.445 70.169 68.868 -0.240 0.000 1.127 72 T HN 0.679 nan 8.240 nan 0.000 0.488 73 E N 1.512 121.875 120.200 0.272 0.000 2.343 73 E HA 0.636 4.988 4.350 0.002 0.000 0.270 73 E C -1.851 174.575 176.600 -0.290 0.000 0.895 73 E CA -0.792 55.660 56.400 0.087 0.000 0.767 73 E CB 2.634 32.319 29.700 -0.026 0.000 1.248 73 E HN 0.496 nan 8.360 nan 0.000 0.440 74 F N 1.391 120.868 119.950 -0.788 0.000 2.588 74 F HA 0.345 4.873 4.527 0.002 0.000 0.318 74 F C -1.228 174.209 175.800 -0.606 0.000 1.155 74 F CA -0.712 56.712 58.000 -0.960 0.000 0.967 74 F CB 1.322 39.265 39.000 -1.761 0.000 1.236 74 F HN 0.148 nan 8.300 nan 0.000 0.455 75 K N 5.714 125.528 120.400 -0.977 0.000 2.253 75 K HA 0.522 4.844 4.320 0.002 0.000 0.277 75 K C -1.074 175.130 176.600 -0.660 0.000 1.053 75 K CA -0.756 55.153 56.287 -0.630 0.000 0.892 75 K CB 1.948 34.162 32.500 -0.477 0.000 1.102 75 K HN 0.352 nan 8.250 nan 0.000 0.469 76 V N 3.720 123.422 119.914 -0.354 0.000 2.432 76 V HA 0.050 4.172 4.120 0.002 0.000 0.275 76 V C 0.135 176.137 176.094 -0.155 0.000 1.043 76 V CA -0.676 61.498 62.300 -0.210 0.000 0.925 76 V CB 1.164 32.847 31.823 -0.233 0.000 0.985 76 V HN 0.674 nan 8.190 nan 0.000 0.466 77 D N 2.341 122.678 120.400 -0.105 0.000 2.360 77 D HA 0.139 4.780 4.640 0.002 0.000 0.242 77 D C 1.446 177.738 176.300 -0.013 0.000 1.184 77 D CA 0.409 54.372 54.000 -0.061 0.000 0.930 77 D CB 1.055 41.831 40.800 -0.040 0.000 1.161 77 D HN 0.633 nan 8.370 nan 0.000 0.447 78 S N 0.169 115.873 115.700 0.007 0.000 2.370 78 S HA -0.217 4.254 4.470 0.002 0.000 0.226 78 S C 1.091 175.751 174.600 0.100 0.000 1.033 78 S CA 1.147 59.371 58.200 0.042 0.000 1.011 78 S CB -0.210 63.010 63.200 0.033 0.000 0.852 78 S HN 0.371 nan 8.310 nan 0.000 0.457 79 D N 2.390 122.858 120.400 0.113 0.000 2.378 79 D HA 0.080 4.722 4.640 0.002 0.000 0.227 79 D C -0.017 176.491 176.300 0.347 0.000 1.012 79 D CA 0.973 55.090 54.000 0.195 0.000 0.905 79 D CB -0.170 40.721 40.800 0.151 0.000 0.895 79 D HN 0.799 nan 8.370 nan 0.000 0.532 80 D N -1.024 119.484 120.400 0.180 0.000 2.720 80 D HA 0.031 4.672 4.640 0.002 0.000 0.285 80 D C -0.012 176.039 176.300 -0.416 0.000 1.359 80 D CA -0.244 53.675 54.000 -0.135 0.000 0.818 80 D CB -0.635 40.049 40.800 -0.194 0.000 1.108 80 D HN -0.074 nan 8.370 nan 0.000 0.474 81 Q N 1.534 121.344 119.800 0.015 0.000 3.254 81 Q HA 0.225 4.566 4.340 0.002 0.000 0.315 81 Q C -0.863 175.291 176.000 0.257 0.000 1.405 81 Q CA -0.222 55.632 55.803 0.085 0.000 0.966 81 Q CB 0.128 28.935 28.738 0.115 0.000 1.706 81 Q HN 0.458 nan 8.270 nan 0.000 0.525 82 W N -1.184 120.245 121.300 0.216 0.000 3.153 82 W HA 0.612 5.273 4.660 0.003 0.000 0.316 82 W C -0.199 176.411 176.519 0.152 0.000 1.255 82 W CA -0.588 56.853 57.345 0.159 0.000 1.192 82 W CB -0.065 29.451 29.460 0.093 0.000 1.400 82 W HN 0.401 nan 8.180 nan 0.000 0.568 83 G N 0.991 110.048 108.800 0.428 0.000 2.685 83 G HA2 -0.159 3.802 3.960 0.002 0.000 0.387 83 G HA3 -0.159 3.802 3.960 0.002 0.000 0.387 83 G C -1.438 173.513 174.900 0.085 0.000 1.324 83 G CA -0.341 44.895 45.100 0.226 0.000 0.878 83 G HN 0.892 nan 8.290 nan 0.000 0.527 84 E N -0.147 120.037 120.200 -0.027 0.000 2.113 84 E HA 0.562 4.914 4.350 0.002 0.000 0.273 84 E C -0.794 175.733 176.600 -0.121 0.000 0.924 84 E CA -0.548 55.858 56.400 0.010 0.000 0.764 84 E CB 0.562 30.277 29.700 0.025 0.000 1.104 84 E HN 0.407 nan 8.360 nan 0.000 0.406 85 Y N 1.270 121.595 120.300 0.041 0.000 2.320 85 Y HA 0.301 4.853 4.550 0.002 0.000 0.324 85 Y C 0.258 176.202 175.900 0.074 0.000 1.190 85 Y CA -0.297 57.835 58.100 0.054 0.000 1.215 85 Y CB 1.910 40.431 38.460 0.102 0.000 1.221 85 Y HN 0.316 nan 8.280 nan 0.000 0.486 86 S N 1.397 117.207 115.700 0.183 0.000 2.532 86 S HA 0.460 4.931 4.470 0.002 0.000 0.299 86 S C -1.076 173.395 174.600 -0.215 0.000 1.105 86 S CA -0.946 57.260 58.200 0.011 0.000 1.018 86 S CB 0.560 63.738 63.200 -0.036 0.000 1.021 86 S HN 0.757 nan 8.310 nan 0.000 0.483 87 c N 1.672 119.993 118.600 -0.464 0.000 2.330 87 c HA 0.889 5.460 4.570 0.002 0.000 0.344 87 c C -0.074 173.767 174.090 -0.416 0.000 1.273 87 c CA -0.817 54.969 56.329 -0.904 0.000 1.879 87 c CB -0.624 41.199 42.510 -1.146 0.000 2.376 87 c HN 0.554 nan 8.230 nan 0.000 0.534 88 V N 3.871 123.532 119.914 -0.423 0.000 2.407 88 V HA 0.387 4.508 4.120 0.002 0.000 0.291 88 V C -0.397 175.559 176.094 -0.230 0.000 1.018 88 V CA -0.084 62.101 62.300 -0.191 0.000 0.842 88 V CB 0.854 32.596 31.823 -0.135 0.000 0.996 88 V HN 0.793 nan 8.190 nan 0.000 0.426 89 F N 4.952 124.823 119.950 -0.130 0.000 2.412 89 F HA 0.521 5.050 4.527 0.002 0.000 0.348 89 F C 0.347 176.070 175.800 -0.128 0.000 1.102 89 F CA -0.157 57.766 58.000 -0.128 0.000 1.196 89 F CB 0.915 39.863 39.000 -0.088 0.000 1.144 89 F HN 0.209 nan 8.300 nan 0.000 0.541 90 L N 5.382 126.570 121.223 -0.058 0.000 2.334 90 L HA 0.513 4.855 4.340 0.002 0.000 0.273 90 L C -2.346 174.507 176.870 -0.028 0.000 1.013 90 L CA -2.222 52.588 54.840 -0.049 0.000 0.816 90 L CB 1.941 43.946 42.059 -0.089 0.000 1.278 90 L HN 0.341 nan 8.230 nan 0.000 0.431 91 P HA 0.175 nan 4.420 nan 0.000 0.278 91 P C -0.966 176.335 177.300 0.001 0.000 1.238 91 P CA -0.493 62.601 63.100 -0.010 0.000 0.794 91 P CB 0.775 32.470 31.700 -0.008 0.000 0.955 92 E N 2.592 122.790 120.200 -0.003 0.000 2.383 92 E HA 0.170 4.522 4.350 0.002 0.000 0.264 92 E C -1.534 175.065 176.600 -0.001 0.000 1.050 92 E CA -1.238 55.163 56.400 0.001 0.000 0.896 92 E CB -0.040 29.657 29.700 -0.005 0.000 0.982 92 E HN 0.406 nan 8.360 nan 0.000 0.424 93 P HA 0.110 nan 4.420 nan 0.000 0.206 93 P C -0.023 177.278 177.300 0.001 0.000 1.867 93 P CA -0.040 63.060 63.100 0.000 0.000 0.991 93 P CB -0.076 31.621 31.700 -0.005 0.000 1.822 94 M N -1.377 118.229 119.600 0.010 0.000 2.558 94 M HA 0.335 4.817 4.480 0.002 0.000 0.255 94 M C 0.344 176.632 176.300 -0.021 0.000 1.113 94 M CA 0.940 56.239 55.300 -0.002 0.000 1.097 94 M CB 0.229 32.830 32.600 0.001 0.000 1.426 94 M HN 0.055 nan 8.290 nan 0.000 0.488 95 G N -0.046 108.764 108.800 0.017 0.000 2.318 95 G HA2 0.433 4.394 3.960 0.002 0.000 0.306 95 G HA3 0.433 4.394 3.960 0.002 0.000 0.306 95 G C -1.487 173.466 174.900 0.088 0.000 1.696 95 G CA -0.611 44.485 45.100 -0.006 0.000 0.905 95 G HN 0.119 nan 8.290 nan 0.000 0.700 96 T N -0.136 114.441 114.554 0.038 0.000 2.894 96 T HA 0.920 5.271 4.350 0.002 0.000 0.309 96 T C -0.450 174.254 174.700 0.006 0.000 1.208 96 T CA 0.179 62.298 62.100 0.031 0.000 1.016 96 T CB 1.928 70.796 68.868 0.001 0.000 1.192 96 T HN 1.953 nan 8.240 nan 0.000 0.491 97 A N 2.483 125.298 122.820 -0.009 0.000 2.574 97 A HA 0.803 5.124 4.320 0.002 0.000 0.297 97 A C -1.399 176.184 177.584 -0.001 0.000 1.062 97 A CA -0.957 51.077 52.037 -0.005 0.000 0.686 97 A CB 1.320 20.326 19.000 0.010 0.000 1.285 97 A HN 0.664 nan 8.150 nan 0.000 0.403 98 N N 0.365 119.082 118.700 0.027 0.000 2.417 98 N HA 0.671 5.412 4.740 0.002 0.000 0.300 98 N C -1.222 174.352 175.510 0.107 0.000 1.102 98 N CA -0.143 52.945 53.050 0.063 0.000 0.886 98 N CB 1.758 40.276 38.487 0.052 0.000 1.203 98 N HN 0.551 nan 8.380 nan 0.000 0.496 99 I N 1.097 121.773 120.570 0.176 0.000 2.465 99 I HA 0.161 4.332 4.170 0.002 0.000 0.291 99 I C -0.263 175.994 176.117 0.235 0.000 1.014 99 I CA -0.691 60.729 61.300 0.200 0.000 1.093 99 I CB 1.996 40.132 38.000 0.228 0.000 1.267 99 I HN 0.308 nan 8.210 nan 0.000 0.431 100 Q N 6.558 126.488 119.800 0.218 0.000 2.333 100 Q HA 0.587 4.928 4.340 0.002 0.000 0.265 100 Q C -1.687 174.521 176.000 0.346 0.000 0.989 100 Q CA -0.253 55.696 55.803 0.245 0.000 0.842 100 Q CB 1.290 30.149 28.738 0.201 0.000 1.262 100 Q HN 0.584 nan 8.270 nan 0.000 0.451 101 L N 3.646 125.077 121.223 0.347 0.000 2.399 101 L HA 0.546 4.887 4.340 0.002 0.000 0.265 101 L C 0.031 177.176 176.870 0.458 0.000 1.089 101 L CA -0.806 54.260 54.840 0.377 0.000 0.802 101 L CB 1.188 43.420 42.059 0.289 0.000 1.180 101 L HN 0.721 nan 8.230 nan 0.000 0.454 102 H N 0.200 119.345 119.070 0.125 0.000 2.572 102 H HA 0.693 5.251 4.556 0.002 0.000 0.359 102 H C -0.234 175.157 175.328 0.105 0.000 1.134 102 H CA -0.731 55.380 56.048 0.105 0.000 1.187 102 H CB 2.447 32.253 29.762 0.074 0.000 1.597 102 H HN 0.767 nan 8.280 nan 0.000 0.524 103 G N 1.820 110.733 108.800 0.188 0.000 2.342 103 G HA2 0.153 4.114 3.960 0.002 0.000 0.297 103 G HA3 0.153 4.114 3.960 0.002 0.000 0.297 103 G C -3.135 171.806 174.900 0.068 0.000 1.313 103 G CA -1.038 44.141 45.100 0.132 0.000 0.830 103 G HN 0.291 nan 8.290 nan 0.000 0.506 104 P HA 0.241 nan 4.420 nan 0.000 0.267 104 P C -2.562 174.721 177.300 -0.029 0.000 1.201 104 P CA -0.462 62.638 63.100 -0.002 0.000 0.775 104 P CB -0.095 31.604 31.700 -0.001 0.000 0.854 105 P HA 0.312 nan 4.420 nan 0.000 0.279 105 P C -0.521 176.704 177.300 -0.126 0.000 1.252 105 P CA -0.307 62.733 63.100 -0.101 0.000 0.811 105 P CB 0.803 32.417 31.700 -0.144 0.000 1.035 106 R N 0.809 121.214 120.500 -0.158 0.000 2.360 106 R HA 0.534 4.875 4.340 0.002 0.000 0.318 106 R C -0.639 175.589 176.300 -0.120 0.000 0.950 106 R CA -1.014 54.971 56.100 -0.191 0.000 0.837 106 R CB 1.457 31.539 30.300 -0.364 0.000 1.165 106 R HN 0.363 nan 8.270 nan 0.000 0.458 107 V N 0.281 120.153 119.914 -0.070 0.000 2.555 107 V HA 0.756 4.878 4.120 0.002 0.000 0.302 107 V C -0.562 175.546 176.094 0.024 0.000 1.038 107 V CA -0.844 61.476 62.300 0.033 0.000 0.887 107 V CB 1.620 33.518 31.823 0.125 0.000 0.991 107 V HN 0.866 nan 8.190 nan 0.000 0.434 108 K N 4.069 124.498 120.400 0.047 0.000 2.508 108 K HA 0.928 5.249 4.320 0.002 0.000 0.260 108 K C -0.551 176.074 176.600 0.043 0.000 0.949 108 K CA -0.290 56.013 56.287 0.026 0.000 0.834 108 K CB 2.182 34.678 32.500 -0.006 0.000 1.365 108 K HN 1.276 nan 8.250 nan 0.000 0.437 109 A N 1.858 124.704 122.820 0.044 0.000 2.407 109 A HA 0.309 4.630 4.320 0.002 0.000 0.248 109 A C 0.906 178.513 177.584 0.038 0.000 1.082 109 A CA -0.653 51.419 52.037 0.057 0.000 0.785 109 A CB 0.434 19.481 19.000 0.078 0.000 1.020 109 A HN 0.588 nan 8.150 nan 0.000 0.489 110 V N 1.693 121.626 119.914 0.032 0.000 2.283 110 V HA -0.043 4.078 4.120 0.002 0.000 0.243 110 V C 1.110 177.215 176.094 0.018 0.000 1.039 110 V CA 1.625 63.935 62.300 0.016 0.000 1.016 110 V CB -0.563 31.261 31.823 0.002 0.000 0.650 110 V HN 0.718 nan 8.190 nan 0.000 0.449 111 K N 0.001 120.414 120.400 0.022 0.000 2.358 111 K HA 0.383 4.704 4.320 0.002 0.000 0.260 111 K C 0.694 177.321 176.600 0.044 0.000 0.956 111 K CA -0.106 56.195 56.287 0.025 0.000 0.834 111 K CB 1.828 34.335 32.500 0.011 0.000 1.102 111 K HN 0.157 nan 8.250 nan 0.000 0.431 112 S N 0.590 116.317 115.700 0.045 0.000 2.428 112 S HA -0.074 4.398 4.470 0.002 0.000 0.230 112 S C 0.822 175.460 174.600 0.064 0.000 1.014 112 S CA 0.482 58.716 58.200 0.058 0.000 0.957 112 S CB 0.149 63.375 63.200 0.045 0.000 0.784 112 S HN 0.580 nan 8.310 nan 0.000 0.499 113 S N 0.570 116.299 115.700 0.048 0.000 2.614 113 S HA 0.554 5.025 4.470 0.002 0.000 0.288 113 S C -1.474 173.153 174.600 0.045 0.000 1.137 113 S CA -0.667 57.562 58.200 0.047 0.000 0.992 113 S CB 1.708 64.925 63.200 0.029 0.000 1.026 113 S HN 0.256 nan 8.310 nan 0.000 0.486 114 E N 2.077 122.312 120.200 0.059 0.000 2.292 114 E HA 0.313 4.664 4.350 0.002 0.000 0.272 114 E C -1.653 175.026 176.600 0.131 0.000 0.881 114 E CA -0.615 55.822 56.400 0.063 0.000 0.754 114 E CB 1.567 31.276 29.700 0.015 0.000 1.201 114 E HN 0.779 nan 8.360 nan 0.000 0.425 115 H N 5.046 124.111 119.070 -0.009 0.000 2.762 115 H HA 0.441 4.998 4.556 0.002 0.000 0.310 115 H C -0.915 174.402 175.328 -0.018 0.000 1.004 115 H CA -0.546 55.498 56.048 -0.007 0.000 1.267 115 H CB 0.554 30.315 29.762 -0.001 0.000 1.437 115 H HN 0.408 nan 8.280 nan 0.000 0.498 116 I N 3.359 123.852 120.570 -0.128 0.000 2.785 116 I HA 0.178 4.350 4.170 0.002 0.000 0.302 116 I C -0.128 175.883 176.117 -0.176 0.000 1.069 116 I CA -1.046 60.174 61.300 -0.134 0.000 1.045 116 I CB 2.355 40.302 38.000 -0.088 0.000 1.236 116 I HN 0.550 nan 8.210 nan 0.000 0.429 117 N N 3.401 122.017 118.700 -0.140 0.000 2.529 117 N HA 0.115 4.856 4.740 0.002 0.000 0.278 117 N C -0.436 175.019 175.510 -0.092 0.000 1.146 117 N CA -0.495 52.481 53.050 -0.124 0.000 0.980 117 N CB 1.242 39.672 38.487 -0.096 0.000 1.124 117 N HN 0.629 nan 8.380 nan 0.000 0.458 118 E N 0.542 120.695 120.200 -0.078 0.000 2.442 118 E HA 0.034 4.385 4.350 0.002 0.000 0.262 118 E C 0.937 177.506 176.600 -0.052 0.000 1.004 118 E CA 0.424 56.790 56.400 -0.056 0.000 0.928 118 E CB 0.160 29.836 29.700 -0.041 0.000 0.937 118 E HN 0.775 nan 8.360 nan 0.000 0.446 119 G N 2.788 111.558 108.800 -0.050 0.000 2.184 119 G HA2 -0.338 3.623 3.960 0.002 0.000 0.264 119 G HA3 -0.338 3.623 3.960 0.002 0.000 0.264 119 G C 0.237 175.106 174.900 -0.052 0.000 0.975 119 G CA 0.678 45.750 45.100 -0.046 0.000 0.642 119 G HN 0.630 nan 8.290 nan 0.000 0.536 120 E N -0.696 119.467 120.200 -0.061 0.000 3.466 120 E HA 0.637 4.989 4.350 0.002 0.000 0.265 120 E C 0.168 176.721 176.600 -0.078 0.000 1.291 120 E CA 0.115 56.477 56.400 -0.063 0.000 1.226 120 E CB 0.816 30.477 29.700 -0.065 0.000 1.404 120 E HN 0.150 nan 8.360 nan 0.000 0.697 121 T N -0.870 113.636 114.554 -0.080 0.000 2.893 121 T HA 0.610 4.961 4.350 0.002 0.000 0.293 121 T C -1.627 172.997 174.700 -0.126 0.000 1.027 121 T CA -0.633 61.409 62.100 -0.097 0.000 0.988 121 T CB 1.234 70.068 68.868 -0.057 0.000 1.043 121 T HN 0.442 nan 8.240 nan 0.000 0.461 122 A N 5.351 128.064 122.820 -0.178 0.000 2.276 122 A HA 0.719 5.040 4.320 0.002 0.000 0.316 122 A C -0.082 177.310 177.584 -0.320 0.000 1.229 122 A CA -0.761 51.141 52.037 -0.225 0.000 0.851 122 A CB 0.569 19.419 19.000 -0.251 0.000 1.165 122 A HN 0.926 nan 8.150 nan 0.000 0.513 123 M N 5.221 124.614 119.600 -0.345 0.000 2.060 123 M HA 0.387 4.868 4.480 0.002 0.000 0.342 123 M C -1.585 174.478 176.300 -0.395 0.000 1.031 123 M CA -0.443 54.536 55.300 -0.534 0.000 0.981 123 M CB -0.113 32.136 32.600 -0.585 0.000 1.376 123 M HN 0.632 nan 8.290 nan 0.000 0.397 124 L N 4.908 125.865 121.223 -0.442 0.000 2.349 124 L HA 0.511 4.852 4.340 0.002 0.000 0.275 124 L C -0.609 176.137 176.870 -0.207 0.000 1.115 124 L CA -0.789 53.879 54.840 -0.286 0.000 0.820 124 L CB 0.906 42.769 42.059 -0.326 0.000 1.135 124 L HN 0.363 nan 8.230 nan 0.000 0.445 125 V N 1.915 121.837 119.914 0.015 0.000 2.525 125 V HA 0.322 4.443 4.120 0.002 0.000 0.299 125 V C -0.281 175.879 176.094 0.111 0.000 1.034 125 V CA -0.547 61.781 62.300 0.047 0.000 0.863 125 V CB 1.749 33.545 31.823 -0.045 0.000 0.999 125 V HN 0.872 nan 8.190 nan 0.000 0.423 126 c N 4.881 123.523 118.600 0.071 0.000 2.397 126 c HA 0.914 5.485 4.570 0.002 0.000 0.343 126 c C 0.159 174.100 174.090 -0.248 0.000 1.188 126 c CA -0.720 55.551 56.329 -0.097 0.000 1.992 126 c CB 1.404 43.799 42.510 -0.192 0.000 2.358 126 c HN 1.079 nan 8.230 nan 0.000 0.518 127 K N 0.749 121.134 120.400 -0.026 0.000 2.533 127 K HA 0.842 5.164 4.320 0.002 0.000 0.272 127 K C -1.086 175.648 176.600 0.223 0.000 0.985 127 K CA -0.317 56.011 56.287 0.068 0.000 0.876 127 K CB 1.725 34.237 32.500 0.020 0.000 1.452 127 K HN 0.716 nan 8.250 nan 0.000 0.439 128 S N 0.002 115.843 115.700 0.235 0.000 2.550 128 S HA 0.315 4.786 4.470 0.002 0.000 0.270 128 S C -0.812 173.840 174.600 0.087 0.000 1.145 128 S CA -0.628 57.653 58.200 0.135 0.000 0.852 128 S CB 1.649 64.928 63.200 0.131 0.000 1.119 128 S HN 0.809 nan 8.310 nan 0.000 0.465 129 E N 1.293 121.508 120.200 0.025 0.000 2.624 129 E HA 0.303 4.654 4.350 0.002 0.000 0.210 129 E C -0.251 176.366 176.600 0.028 0.000 0.997 129 E CA -0.367 56.053 56.400 0.034 0.000 0.999 129 E CB -0.355 29.368 29.700 0.037 0.000 1.040 129 E HN 0.453 nan 8.360 nan 0.000 0.469 130 S N -0.099 115.603 115.700 0.004 0.000 2.593 130 S HA 0.490 4.962 4.470 0.002 0.000 0.269 130 S C 0.149 174.742 174.600 -0.013 0.000 1.334 130 S CA -0.548 57.647 58.200 -0.007 0.000 1.015 130 S CB 1.507 64.680 63.200 -0.044 0.000 0.912 130 S HN 0.143 nan 8.310 nan 0.000 0.541 131 V N 3.241 123.138 119.914 -0.029 0.000 2.612 131 V HA 0.370 4.491 4.120 0.002 0.000 0.301 131 V C -2.318 173.705 176.094 -0.119 0.000 1.059 131 V CA -1.834 60.399 62.300 -0.110 0.000 0.886 131 V CB 1.682 33.384 31.823 -0.201 0.000 1.007 131 V HN 0.714 nan 8.190 nan 0.000 0.426 132 P HA 0.262 nan 4.420 nan 0.000 0.270 132 P C -2.696 174.574 177.300 -0.050 0.000 1.223 132 P CA -1.020 62.040 63.100 -0.066 0.000 0.785 132 P CB 0.301 31.986 31.700 -0.025 0.000 0.923 133 P HA 0.116 nan 4.420 nan 0.000 0.279 133 P C -0.513 176.754 177.300 -0.055 0.000 1.276 133 P CA -0.436 62.648 63.100 -0.026 0.000 0.801 133 P CB 0.583 32.286 31.700 0.005 0.000 1.127 134 V N 1.796 121.669 119.914 -0.069 0.000 2.397 134 V HA 0.003 4.125 4.120 0.002 0.000 0.262 134 V C 1.722 177.741 176.094 -0.125 0.000 1.047 134 V CA 0.707 62.886 62.300 -0.201 0.000 1.003 134 V CB -0.493 31.094 31.823 -0.393 0.000 1.037 134 V HN 0.643 nan 8.190 nan 0.000 0.480 135 T N 3.022 117.500 114.554 -0.126 0.000 2.701 135 T HA -0.040 4.311 4.350 0.002 0.000 0.263 135 T C 0.504 175.172 174.700 -0.053 0.000 1.040 135 T CA 1.033 63.101 62.100 -0.053 0.000 1.147 135 T CB 0.006 68.847 68.868 -0.046 0.000 0.865 135 T HN 0.670 nan 8.240 nan 0.000 0.426 136 D N -0.587 119.709 120.400 -0.172 0.000 2.362 136 D HA 0.398 5.039 4.640 0.002 0.000 0.247 136 D C -1.342 174.797 176.300 -0.268 0.000 1.050 136 D CA -0.427 53.511 54.000 -0.103 0.000 0.839 136 D CB 1.482 42.247 40.800 -0.058 0.000 1.283 136 D HN 0.277 nan 8.370 nan 0.000 0.477 137 W N 0.831 122.143 121.300 0.020 0.000 2.689 137 W HA 0.654 5.315 4.660 0.002 0.000 0.340 137 W C -0.366 176.149 176.519 -0.006 0.000 1.060 137 W CA -0.777 56.563 57.345 -0.009 0.000 1.218 137 W CB 1.946 31.432 29.460 0.044 0.000 1.410 137 W HN 0.353 nan 8.180 nan 0.000 0.528 138 A N 2.275 125.190 122.820 0.159 0.000 2.427 138 A HA 0.727 5.048 4.320 0.002 0.000 0.298 138 A C -2.160 175.365 177.584 -0.099 0.000 1.036 138 A CA -0.721 51.343 52.037 0.047 0.000 0.701 138 A CB 0.540 19.541 19.000 0.003 0.000 1.250 138 A HN 0.634 nan 8.150 nan 0.000 0.412 139 W N 1.076 122.309 121.300 -0.111 0.000 2.469 139 W HA 0.681 5.342 4.660 0.002 0.000 0.320 139 W C -0.838 175.508 176.519 -0.288 0.000 1.086 139 W CA 0.266 57.587 57.345 -0.040 0.000 1.211 139 W CB 1.179 30.673 29.460 0.057 0.000 1.298 139 W HN 0.600 nan 8.180 nan 0.000 0.525 140 Y N 1.436 121.921 120.300 0.308 0.000 2.499 140 Y HA 0.353 4.904 4.550 0.002 0.000 0.347 140 Y C 0.143 176.137 175.900 0.157 0.000 0.987 140 Y CA -1.640 56.563 58.100 0.171 0.000 1.044 140 Y CB 1.793 40.295 38.460 0.070 0.000 1.245 140 Y HN 0.148 nan 8.280 nan 0.000 0.461 141 K N 3.288 123.795 120.400 0.178 0.000 2.227 141 K HA 0.453 4.774 4.320 0.002 0.000 0.280 141 K C -0.877 175.690 176.600 -0.055 0.000 1.041 141 K CA -0.389 55.839 56.287 -0.099 0.000 0.905 141 K CB 0.589 32.982 32.500 -0.178 0.000 1.068 141 K HN 0.721 nan 8.250 nan 0.000 0.470 142 I N 3.980 124.481 120.570 -0.116 0.000 2.436 142 I HA -0.044 4.128 4.170 0.002 0.000 0.289 142 I C 1.510 177.582 176.117 -0.074 0.000 1.083 142 I CA 0.180 61.441 61.300 -0.065 0.000 1.372 142 I CB 1.024 38.994 38.000 -0.050 0.000 1.408 142 I HN 0.686 nan 8.210 nan 0.000 0.516 143 T N 0.735 115.262 114.554 -0.045 0.000 3.145 143 T HA 0.015 4.366 4.350 0.002 0.000 0.255 143 T C 0.818 175.501 174.700 -0.028 0.000 1.039 143 T CA -0.056 62.023 62.100 -0.036 0.000 0.928 143 T CB -0.316 68.537 68.868 -0.024 0.000 1.029 143 T HN 0.769 nan 8.240 nan 0.000 0.554 144 D N 1.426 121.808 120.400 -0.031 0.000 2.978 144 D HA -0.234 4.408 4.640 0.002 0.000 0.226 144 D C 0.400 176.686 176.300 -0.023 0.000 1.189 144 D CA 1.132 55.117 54.000 -0.026 0.000 0.810 144 D CB -2.162 38.626 40.800 -0.020 0.000 1.096 144 D HN 0.801 nan 8.370 nan 0.000 0.414 145 S N -0.701 114.985 115.700 -0.024 0.000 2.701 145 S HA 0.334 4.806 4.470 0.002 0.000 0.228 145 S C -0.296 174.290 174.600 -0.024 0.000 0.948 145 S CA 0.234 58.421 58.200 -0.022 0.000 1.129 145 S CB 0.534 63.724 63.200 -0.016 0.000 1.352 145 S HN 0.751 nan 8.310 nan 0.000 0.446 146 E N -0.131 120.049 120.200 -0.033 0.000 7.482 146 E HA -0.124 4.228 4.350 0.002 0.000 0.413 146 E C -2.308 174.273 176.600 -0.032 0.000 0.576 146 E CA -0.312 56.065 56.400 -0.038 0.000 1.334 146 E CB -1.358 28.326 29.700 -0.027 0.000 0.936 146 E HN 0.316 nan 8.360 nan 0.000 0.262 147 D N 2.922 123.292 120.400 -0.049 0.000 2.313 147 D HA 0.293 4.934 4.640 0.002 0.000 0.247 147 D C -0.040 176.311 176.300 0.085 0.000 1.094 147 D CA -0.063 53.933 54.000 -0.006 0.000 0.925 147 D CB 1.062 41.816 40.800 -0.077 0.000 1.188 147 D HN 0.332 nan 8.370 nan 0.000 0.430 148 K N 0.720 121.194 120.400 0.123 0.000 2.213 148 K HA 0.524 4.846 4.320 0.002 0.000 0.270 148 K C -0.721 175.989 176.600 0.182 0.000 1.002 148 K CA -0.685 55.671 56.287 0.115 0.000 0.868 148 K CB 1.283 33.794 32.500 0.017 0.000 1.093 148 K HN 0.479 nan 8.250 nan 0.000 0.454 149 A N 4.848 127.759 122.820 0.151 0.000 2.511 149 A HA 0.202 4.523 4.320 0.002 0.000 0.242 149 A C -0.188 177.305 177.584 -0.152 0.000 1.069 149 A CA -0.030 51.956 52.037 -0.087 0.000 0.763 149 A CB -0.034 18.922 19.000 -0.073 0.000 1.001 149 A HN 0.775 nan 8.150 nan 0.000 0.498 150 L N 4.181 125.287 121.223 -0.195 0.000 2.335 150 L HA 0.238 4.579 4.340 0.002 0.000 0.268 150 L C -0.351 176.436 176.870 -0.137 0.000 1.037 150 L CA -0.451 54.270 54.840 -0.197 0.000 0.895 150 L CB 0.571 42.584 42.059 -0.077 0.000 1.266 150 L HN 0.635 nan 8.230 nan 0.000 0.439 151 M N 2.213 121.718 119.600 -0.158 0.000 2.211 151 M HA 0.119 4.601 4.480 0.002 0.000 0.356 151 M C 0.468 176.723 176.300 -0.075 0.000 1.216 151 M CA -0.025 55.223 55.300 -0.086 0.000 1.134 151 M CB 0.683 33.239 32.600 -0.074 0.000 1.564 151 M HN 0.449 nan 8.290 nan 0.000 0.463 152 N N 1.242 119.934 118.700 -0.012 0.000 2.357 152 N HA -0.027 4.714 4.740 0.002 0.000 0.257 152 N C 0.969 176.445 175.510 -0.057 0.000 1.250 152 N CA 1.703 54.757 53.050 0.007 0.000 0.862 152 N CB 0.526 39.077 38.487 0.107 0.000 1.066 152 N HN 0.898 nan 8.380 nan 0.000 0.468 153 G N 1.664 110.299 108.800 -0.274 0.000 2.195 153 G HA2 -0.271 3.690 3.960 0.002 0.000 0.246 153 G HA3 -0.271 3.690 3.960 0.002 0.000 0.246 153 G C 0.224 174.985 174.900 -0.232 0.000 0.984 153 G CA 0.397 45.341 45.100 -0.259 0.000 0.633 153 G HN 0.786 nan 8.290 nan 0.000 0.525 154 S N 1.211 116.801 115.700 -0.183 0.000 2.560 154 S HA 0.395 4.867 4.470 0.002 0.000 0.284 154 S C 1.489 176.111 174.600 0.037 0.000 1.327 154 S CA 1.066 59.217 58.200 -0.081 0.000 1.055 154 S CB 0.032 63.119 63.200 -0.189 0.000 0.868 154 S HN 1.284 nan 8.310 nan 0.000 0.506 155 E N 2.586 122.808 120.200 0.036 0.000 2.499 155 E HA -0.287 4.065 4.350 0.002 0.000 0.247 155 E C 0.269 176.883 176.600 0.024 0.000 1.257 155 E CA 0.647 57.083 56.400 0.060 0.000 0.717 155 E CB -2.446 27.328 29.700 0.125 0.000 1.264 155 E HN 0.667 nan 8.360 nan 0.000 0.407 156 S N -1.188 114.494 115.700 -0.030 0.000 3.561 156 S HA -0.297 4.174 4.470 0.002 0.000 0.318 156 S C 0.957 175.525 174.600 -0.053 0.000 1.181 156 S CA 1.743 59.932 58.200 -0.018 0.000 0.916 156 S CB -1.063 62.165 63.200 0.047 0.000 0.966 156 S HN 0.816 nan 8.310 nan 0.000 0.550 157 R N -1.703 118.660 120.500 -0.228 0.000 2.540 157 R HA 0.289 4.631 4.340 0.002 0.000 0.273 157 R C -0.536 175.478 176.300 -0.477 0.000 0.937 157 R CA -0.310 55.645 56.100 -0.243 0.000 1.127 157 R CB 0.200 30.378 30.300 -0.204 0.000 1.745 157 R HN 0.260 nan 8.270 nan 0.000 0.485 158 F N 1.729 121.356 119.950 -0.538 0.000 2.410 158 F HA 0.531 5.059 4.527 0.003 0.000 0.349 158 F C -0.461 174.876 175.800 -0.771 0.000 1.117 158 F CA -0.596 57.137 58.000 -0.444 0.000 1.104 158 F CB 1.054 39.888 39.000 -0.276 0.000 1.122 158 F HN -0.173 nan 8.300 nan 0.000 0.483 159 F N 2.398 122.391 119.950 0.073 0.000 2.578 159 F HA 0.620 5.148 4.527 0.002 0.000 0.311 159 F C -0.599 175.191 175.800 -0.016 0.000 1.094 159 F CA -1.330 56.674 58.000 0.006 0.000 0.923 159 F CB 2.080 41.027 39.000 -0.087 0.000 1.230 159 F HN 0.198 nan 8.300 nan 0.000 0.450 160 V N 1.372 121.388 119.914 0.171 0.000 2.540 160 V HA 0.768 4.889 4.120 0.002 0.000 0.302 160 V C -1.206 174.950 176.094 0.103 0.000 1.035 160 V CA -0.118 62.232 62.300 0.084 0.000 0.873 160 V CB 1.756 33.630 31.823 0.086 0.000 0.992 160 V HN 0.715 nan 8.190 nan 0.000 0.428 161 S N 4.683 120.432 115.700 0.081 0.000 2.667 161 S HA 0.679 5.151 4.470 0.002 0.000 0.304 161 S C -0.462 174.164 174.600 0.043 0.000 1.135 161 S CA -0.348 57.881 58.200 0.049 0.000 1.125 161 S CB 0.800 64.002 63.200 0.004 0.000 0.996 161 S HN 0.987 nan 8.310 nan 0.000 0.474 162 S N 2.724 118.466 115.700 0.070 0.000 2.473 162 S HA 0.738 5.209 4.470 0.002 0.000 0.307 162 S C -0.090 174.571 174.600 0.100 0.000 1.094 162 S CA -0.732 57.510 58.200 0.070 0.000 1.070 162 S CB 1.749 65.076 63.200 0.211 0.000 1.019 162 S HN 0.832 nan 8.310 nan 0.000 0.480 163 S N 2.724 118.478 115.700 0.090 0.000 2.837 163 S HA 0.508 4.979 4.470 0.002 0.000 0.314 163 S C -0.891 173.846 174.600 0.228 0.000 1.098 163 S CA -1.004 57.271 58.200 0.125 0.000 0.903 163 S CB 0.408 63.651 63.200 0.071 0.000 1.310 163 S HN 0.624 nan 8.310 nan 0.000 0.581 164 Q N 0.146 120.055 119.800 0.182 0.000 2.313 164 Q HA 0.426 4.768 4.340 0.002 0.000 0.266 164 Q C 0.912 177.058 176.000 0.244 0.000 0.989 164 Q CA 0.643 56.576 55.803 0.215 0.000 0.890 164 Q CB 0.648 29.459 28.738 0.121 0.000 1.200 164 Q HN 1.301 nan 8.270 nan 0.000 0.396 165 G N 2.787 111.820 108.800 0.387 0.000 2.225 165 G HA2 -0.331 3.631 3.960 0.002 0.000 0.267 165 G HA3 -0.331 3.631 3.960 0.002 0.000 0.267 165 G C 0.057 175.105 174.900 0.246 0.000 1.024 165 G CA 0.722 46.045 45.100 0.371 0.000 0.784 165 G HN 0.560 nan 8.290 nan 0.000 0.507 166 R N -0.824 119.739 120.500 0.105 0.000 2.572 166 R HA 0.493 4.834 4.340 0.002 0.000 0.273 166 R C -1.636 174.345 176.300 -0.531 0.000 1.168 166 R CA 0.070 56.039 56.100 -0.217 0.000 1.021 166 R CB 1.193 31.452 30.300 -0.069 0.000 1.249 166 R HN 0.385 nan 8.270 nan 0.000 0.423 167 S N 2.919 118.165 115.700 -0.757 0.000 2.672 167 S HA 0.353 4.825 4.470 0.002 0.000 0.291 167 S C -1.294 173.277 174.600 -0.048 0.000 1.145 167 S CA -0.614 57.279 58.200 -0.512 0.000 1.013 167 S CB 1.400 64.043 63.200 -0.929 0.000 1.017 167 S HN 0.603 nan 8.310 nan 0.000 0.487 168 E N 3.262 123.439 120.200 -0.039 0.000 2.156 168 E HA 0.347 4.698 4.350 0.002 0.000 0.279 168 E C -0.936 175.463 176.600 -0.335 0.000 0.965 168 E CA -0.433 55.886 56.400 -0.136 0.000 0.789 168 E CB 1.557 31.273 29.700 0.025 0.000 1.098 168 E HN 0.487 nan 8.360 nan 0.000 0.397 169 L N 5.461 126.168 121.223 -0.860 0.000 2.277 169 L HA 0.281 4.622 4.340 0.002 0.000 0.284 169 L C -0.786 175.724 176.870 -0.601 0.000 1.028 169 L CA -0.520 53.716 54.840 -1.008 0.000 0.835 169 L CB 0.246 41.150 42.059 -1.926 0.000 1.215 169 L HN 0.609 nan 8.230 nan 0.000 0.425 170 H N 6.401 125.281 119.070 -0.316 0.000 2.562 170 H HA 0.343 4.901 4.556 0.003 0.000 0.314 170 H C -0.480 174.706 175.328 -0.236 0.000 1.079 170 H CA -0.365 55.560 56.048 -0.205 0.000 1.349 170 H CB 2.115 31.846 29.762 -0.053 0.000 1.432 170 H HN 0.515 nan 8.280 nan 0.000 0.479 171 I N 4.022 124.444 120.570 -0.246 0.000 2.390 171 I HA 0.111 4.282 4.170 0.002 0.000 0.283 171 I C 0.104 176.044 176.117 -0.294 0.000 1.016 171 I CA -0.271 60.777 61.300 -0.420 0.000 1.151 171 I CB 1.240 38.950 38.000 -0.483 0.000 1.293 171 I HN 0.514 nan 8.210 nan 0.000 0.458 172 E N 4.821 124.860 120.200 -0.269 0.000 2.254 172 E HA 0.214 4.565 4.350 0.002 0.000 0.261 172 E C 0.164 176.667 176.600 -0.161 0.000 1.051 172 E CA -0.799 55.516 56.400 -0.142 0.000 0.902 172 E CB 0.811 30.490 29.700 -0.035 0.000 1.168 172 E HN 0.559 nan 8.360 nan 0.000 0.423 173 N N 1.204 119.846 118.700 -0.095 0.000 2.688 173 N HA -0.205 4.536 4.740 0.002 0.000 0.258 173 N C -0.889 174.567 175.510 -0.090 0.000 1.016 173 N CA -0.511 52.493 53.050 -0.076 0.000 0.747 173 N CB -0.391 38.061 38.487 -0.058 0.000 0.895 173 N HN 0.223 nan 8.380 nan 0.000 0.543 174 L N 2.367 123.535 121.223 -0.093 0.000 2.745 174 L HA 0.009 4.350 4.340 0.002 0.000 0.273 174 L C 0.857 177.695 176.870 -0.053 0.000 1.156 174 L CA 0.894 55.680 54.840 -0.089 0.000 0.982 174 L CB -0.302 41.705 42.059 -0.086 0.000 1.295 174 L HN 0.357 nan 8.230 nan 0.000 0.483 175 N N 4.211 122.888 118.700 -0.038 0.000 2.518 175 N HA 0.065 4.807 4.740 0.002 0.000 0.283 175 N C 0.635 176.152 175.510 0.013 0.000 1.119 175 N CA -0.599 52.447 53.050 -0.006 0.000 0.983 175 N CB 0.970 39.463 38.487 0.010 0.000 1.139 175 N HN 0.553 nan 8.380 nan 0.000 0.465 176 M N 2.164 121.772 119.600 0.014 0.000 2.618 176 M HA 0.008 4.489 4.480 0.002 0.000 0.240 176 M C 0.546 176.867 176.300 0.034 0.000 1.123 176 M CA 0.828 56.141 55.300 0.021 0.000 1.060 176 M CB -0.154 32.454 32.600 0.013 0.000 1.535 176 M HN 0.670 nan 8.290 nan 0.000 0.507 177 E N -0.476 119.747 120.200 0.038 0.000 2.228 177 E HA 0.140 4.492 4.350 0.002 0.000 0.197 177 E C 1.790 178.422 176.600 0.053 0.000 0.909 177 E CA 0.591 57.016 56.400 0.040 0.000 0.911 177 E CB 0.218 29.938 29.700 0.033 0.000 0.887 177 E HN 0.369 nan 8.360 nan 0.000 0.481 178 A N 0.880 123.741 122.820 0.069 0.000 2.063 178 A HA -0.020 4.301 4.320 0.002 0.000 0.211 178 A C 1.228 178.893 177.584 0.135 0.000 1.177 178 A CA 0.774 52.866 52.037 0.092 0.000 0.759 178 A CB 0.076 19.140 19.000 0.107 0.000 0.857 178 A HN 0.026 nan 8.150 nan 0.000 0.468 179 D N 0.175 120.663 120.400 0.146 0.000 2.183 179 D HA 0.043 4.684 4.640 0.002 0.000 0.205 179 D C -1.696 174.754 176.300 0.251 0.000 0.962 179 D CA 0.382 54.514 54.000 0.220 0.000 0.849 179 D CB -1.434 39.436 40.800 0.116 0.000 0.978 179 D HN 0.319 nan 8.370 nan 0.000 0.488 180 P HA 0.282 nan 4.420 nan 0.000 0.268 180 P C 0.438 177.826 177.300 0.147 0.000 1.205 180 P CA 0.654 63.850 63.100 0.160 0.000 0.771 180 P CB 1.418 33.181 31.700 0.105 0.000 0.858 181 G N 2.120 111.019 108.800 0.165 0.000 2.356 181 G HA2 0.093 4.055 3.960 0.002 0.000 0.266 181 G HA3 0.093 4.055 3.960 0.002 0.000 0.266 181 G C -1.946 173.006 174.900 0.087 0.000 1.312 181 G CA -0.658 44.480 45.100 0.063 0.000 0.922 181 G HN 0.469 nan 8.290 nan 0.000 0.480 182 Q N -0.310 119.459 119.800 -0.052 0.000 2.331 182 Q HA 0.610 4.952 4.340 0.002 0.000 0.267 182 Q C -1.681 174.255 176.000 -0.108 0.000 1.006 182 Q CA -0.506 55.312 55.803 0.025 0.000 0.818 182 Q CB 2.374 31.128 28.738 0.027 0.000 1.276 182 Q HN 0.472 nan 8.270 nan 0.000 0.450 183 Y N 0.833 121.235 120.300 0.169 0.000 2.377 183 Y HA 0.410 4.962 4.550 0.002 0.000 0.339 183 Y C -0.043 176.008 175.900 0.251 0.000 1.011 183 Y CA -0.763 57.492 58.100 0.258 0.000 1.093 183 Y CB 1.548 40.210 38.460 0.336 0.000 1.201 183 Y HN 0.370 nan 8.280 nan 0.000 0.455 184 R N 3.434 124.147 120.500 0.354 0.000 2.310 184 R HA 0.599 4.940 4.340 0.002 0.000 0.324 184 R C -1.291 175.047 176.300 0.064 0.000 0.955 184 R CA -0.549 55.661 56.100 0.185 0.000 0.830 184 R CB 0.431 30.814 30.300 0.138 0.000 1.154 184 R HN 0.932 nan 8.270 nan 0.000 0.458 185 c N 3.435 121.877 118.600 -0.264 0.000 2.319 185 c HA 0.593 5.165 4.570 0.002 0.000 0.335 185 c C -0.310 173.655 174.090 -0.209 0.000 1.274 185 c CA -1.005 54.897 56.329 -0.711 0.000 1.806 185 c CB 0.735 42.402 42.510 -1.405 0.000 2.329 185 c HN 0.850 nan 8.230 nan 0.000 0.524 186 N N 1.776 120.414 118.700 -0.103 0.000 2.354 186 N HA 0.588 5.330 4.740 0.002 0.000 0.287 186 N C -0.573 174.824 175.510 -0.188 0.000 1.016 186 N CA 0.066 53.080 53.050 -0.061 0.000 0.871 186 N CB 2.165 40.670 38.487 0.030 0.000 1.299 186 N HN 1.125 nan 8.380 nan 0.000 0.482 187 G N 1.278 109.797 108.800 -0.468 0.000 2.470 187 G HA2 0.481 4.443 3.960 0.002 0.000 0.320 187 G HA3 0.481 4.443 3.960 0.002 0.000 0.320 187 G C -0.968 173.564 174.900 -0.614 0.000 1.245 187 G CA -0.182 44.291 45.100 -1.045 0.000 0.935 187 G HN 0.402 nan 8.290 nan 0.000 0.476 188 T N 1.061 115.292 114.554 -0.538 0.000 2.792 188 T HA 0.634 4.985 4.350 0.002 0.000 0.280 188 T C 0.414 174.958 174.700 -0.260 0.000 0.990 188 T CA -0.422 61.496 62.100 -0.303 0.000 0.960 188 T CB 1.418 70.170 68.868 -0.192 0.000 0.939 188 T HN 0.865 nan 8.240 nan 0.000 0.439 189 S N 1.226 116.816 115.700 -0.184 0.000 2.766 189 S HA 0.467 4.938 4.470 0.002 0.000 0.307 189 S C 1.601 176.155 174.600 -0.077 0.000 1.121 189 S CA -0.146 57.982 58.200 -0.120 0.000 0.980 189 S CB 1.255 64.394 63.200 -0.102 0.000 1.159 189 S HN 0.623 nan 8.310 nan 0.000 0.546 190 S N 0.138 115.810 115.700 -0.047 0.000 2.507 190 S HA 0.053 4.525 4.470 0.002 0.000 0.235 190 S C 1.017 175.607 174.600 -0.018 0.000 0.988 190 S CA 0.278 58.463 58.200 -0.026 0.000 0.944 190 S CB -0.443 62.751 63.200 -0.009 0.000 0.762 190 S HN 0.665 nan 8.310 nan 0.000 0.526 191 K N 1.191 121.579 120.400 -0.020 0.000 2.358 191 K HA 0.408 4.729 4.320 0.002 0.000 0.197 191 K C 1.001 177.588 176.600 -0.023 0.000 1.025 191 K CA 0.542 56.824 56.287 -0.008 0.000 1.104 191 K CB 0.808 33.317 32.500 0.014 0.000 0.855 191 K HN 0.528 nan 8.250 nan 0.000 0.531 192 G N 0.909 109.681 108.800 -0.046 0.000 2.291 192 G HA2 -0.016 3.946 3.960 0.002 0.000 0.249 192 G HA3 -0.016 3.946 3.960 0.002 0.000 0.249 192 G C -1.461 173.385 174.900 -0.090 0.000 1.340 192 G CA -0.243 44.823 45.100 -0.056 0.000 1.017 192 G HN 0.145 nan 8.290 nan 0.000 0.470 193 S N -0.483 115.161 115.700 -0.093 0.000 2.550 193 S HA 0.759 5.230 4.470 0.002 0.000 0.270 193 S C -1.735 172.796 174.600 -0.115 0.000 1.145 193 S CA 0.133 58.256 58.200 -0.128 0.000 0.852 193 S CB 2.875 66.003 63.200 -0.121 0.000 1.119 193 S HN 1.262 nan 8.310 nan 0.000 0.465 194 D N -0.165 120.151 120.400 -0.141 0.000 2.570 194 D HA 0.543 5.184 4.640 0.002 0.000 0.244 194 D C -1.341 174.898 176.300 -0.102 0.000 1.178 194 D CA -0.184 53.752 54.000 -0.108 0.000 0.881 194 D CB 2.243 42.981 40.800 -0.104 0.000 1.453 194 D HN 0.675 nan 8.370 nan 0.000 0.447 195 Q N -0.126 119.635 119.800 -0.065 0.000 2.423 195 Q HA 0.830 5.171 4.340 0.002 0.000 0.278 195 Q C -1.376 174.611 176.000 -0.021 0.000 1.097 195 Q CA -1.168 54.608 55.803 -0.046 0.000 0.809 195 Q CB 2.454 31.164 28.738 -0.046 0.000 1.391 195 Q HN 0.486 nan 8.270 nan 0.000 0.428 196 A N 1.219 124.031 122.820 -0.013 0.000 2.423 196 A HA 0.822 5.143 4.320 0.002 0.000 0.304 196 A C -1.492 176.109 177.584 0.028 0.000 1.104 196 A CA -0.469 51.573 52.037 0.009 0.000 0.757 196 A CB 1.097 20.112 19.000 0.025 0.000 1.313 196 A HN 0.545 nan 8.150 nan 0.000 0.423 197 I N 0.882 121.485 120.570 0.056 0.000 2.406 197 I HA 0.482 4.654 4.170 0.002 0.000 0.290 197 I C -0.712 175.483 176.117 0.130 0.000 0.999 197 I CA -0.260 61.097 61.300 0.095 0.000 1.124 197 I CB 1.538 39.578 38.000 0.066 0.000 1.289 197 I HN 0.493 nan 8.210 nan 0.000 0.441 198 I N 5.158 125.853 120.570 0.208 0.000 2.433 198 I HA 0.368 4.540 4.170 0.002 0.000 0.292 198 I C -0.067 176.192 176.117 0.236 0.000 1.001 198 I CA -0.671 60.756 61.300 0.212 0.000 1.119 198 I CB 2.025 40.175 38.000 0.249 0.000 1.289 198 I HN 0.537 nan 8.210 nan 0.000 0.438 199 T N 4.733 119.386 114.554 0.165 0.000 2.744 199 T HA 0.589 4.941 4.350 0.002 0.000 0.291 199 T C -0.757 174.040 174.700 0.161 0.000 0.957 199 T CA -0.609 61.588 62.100 0.161 0.000 1.002 199 T CB 1.169 70.096 68.868 0.098 0.000 0.919 199 T HN 0.321 nan 8.240 nan 0.000 0.468 200 L N 3.404 124.759 121.223 0.220 0.000 2.307 200 L HA 0.697 5.038 4.340 0.002 0.000 0.284 200 L C -0.053 176.916 176.870 0.164 0.000 1.023 200 L CA -0.574 54.371 54.840 0.174 0.000 0.810 200 L CB 1.357 43.523 42.059 0.177 0.000 1.231 200 L HN 0.802 nan 8.230 nan 0.000 0.423 201 R N 3.223 123.824 120.500 0.168 0.000 2.628 201 R HA 0.784 5.126 4.340 0.002 0.000 0.288 201 R C -1.782 174.651 176.300 0.222 0.000 0.980 201 R CA -0.673 55.559 56.100 0.220 0.000 0.891 201 R CB 2.201 32.648 30.300 0.245 0.000 1.188 201 R HN 0.546 nan 8.270 nan 0.000 0.450 202 V N 3.384 123.367 119.914 0.114 0.000 2.735 202 V HA 0.617 4.738 4.120 0.002 0.000 0.310 202 V C -0.519 175.538 176.094 -0.062 0.000 1.061 202 V CA -0.806 61.474 62.300 -0.033 0.000 0.913 202 V CB 1.960 33.769 31.823 -0.024 0.000 1.005 202 V HN 0.757 nan 8.190 nan 0.000 0.428 203 R N 0.000 120.388 120.500 -0.187 0.000 2.786 203 R HA 0.000 4.341 4.340 0.002 0.000 0.208 203 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 203 R CB 0.000 30.207 30.300 -0.156 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535