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_C 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 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 0.000 177.535 177.584 -0.081 0.000 1.274 23 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 23 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 24 G N 1.200 109.943 108.800 -0.095 0.000 2.484 24 G HA2 0.458 4.417 3.960 -0.001 0.000 0.235 24 G HA3 0.458 4.417 3.960 -0.001 0.000 0.235 24 G C 0.265 175.062 174.900 -0.171 0.000 1.282 24 G CA 0.906 45.932 45.100 -0.124 0.000 0.857 24 G HN 0.817 nan 8.290 nan 0.000 0.571 25 T N -0.159 114.259 114.554 -0.227 0.000 2.860 25 T HA 0.332 4.681 4.350 -0.001 0.000 0.299 25 T C 0.245 174.713 174.700 -0.386 0.000 1.045 25 T CA -0.287 61.614 62.100 -0.330 0.000 1.071 25 T CB 1.564 70.133 68.868 -0.499 0.000 0.985 25 T HN 0.281 nan 8.240 nan 0.000 0.537 26 V N 2.043 121.746 119.914 -0.351 0.000 2.448 26 V HA 0.415 4.534 4.120 -0.001 0.000 0.295 26 V C -0.667 175.284 176.094 -0.237 0.000 1.025 26 V CA -0.825 61.330 62.300 -0.243 0.000 0.859 26 V CB 0.905 32.691 31.823 -0.063 0.000 0.988 26 V HN 0.756 nan 8.190 nan 0.000 0.431 27 F N 3.022 122.987 119.950 0.026 0.000 2.404 27 F HA 0.569 5.095 4.527 -0.001 0.000 0.345 27 F C 0.915 176.751 175.800 0.060 0.000 1.110 27 F CA -0.380 57.641 58.000 0.035 0.000 1.130 27 F CB 1.890 40.908 39.000 0.029 0.000 1.129 27 F HN 0.528 nan 8.300 nan 0.000 0.500 28 T N -0.725 113.981 114.554 0.252 0.000 2.885 28 T HA 0.805 5.155 4.350 -0.001 0.000 0.285 28 T C -0.379 174.411 174.700 0.151 0.000 1.019 28 T CA -0.764 61.443 62.100 0.178 0.000 1.010 28 T CB 1.794 70.738 68.868 0.127 0.000 1.022 28 T HN 0.645 nan 8.240 nan 0.000 0.466 29 T N -1.206 113.424 114.554 0.128 0.000 2.883 29 T HA 0.737 5.086 4.350 -0.001 0.000 0.301 29 T C -1.108 173.635 174.700 0.072 0.000 1.158 29 T CA -0.818 61.334 62.100 0.086 0.000 1.007 29 T CB 1.613 70.522 68.868 0.067 0.000 1.186 29 T HN 0.687 nan 8.240 nan 0.000 0.499 30 V N 1.852 121.792 119.914 0.045 0.000 2.686 30 V HA 0.708 4.827 4.120 -0.001 0.000 0.306 30 V C -0.844 175.256 176.094 0.010 0.000 1.065 30 V CA -0.743 61.569 62.300 0.021 0.000 0.894 30 V CB 1.686 33.520 31.823 0.018 0.000 1.004 30 V HN 1.154 nan 8.190 nan 0.000 0.424 31 E N 2.229 122.425 120.200 -0.006 0.000 2.356 31 E HA 0.426 4.775 4.350 -0.001 0.000 0.275 31 E C -1.680 174.907 176.600 -0.021 0.000 0.904 31 E CA -0.956 55.438 56.400 -0.010 0.000 0.757 31 E CB 2.246 31.941 29.700 -0.009 0.000 1.232 31 E HN 0.490 nan 8.360 nan 0.000 0.442 32 D N 2.050 122.440 120.400 -0.017 0.000 2.487 32 D HA 0.118 4.757 4.640 -0.001 0.000 0.243 32 D C -0.689 175.593 176.300 -0.030 0.000 1.154 32 D CA 0.325 54.312 54.000 -0.022 0.000 0.876 32 D CB 0.857 41.648 40.800 -0.016 0.000 1.161 32 D HN 0.238 nan 8.370 nan 0.000 0.478 33 L N 2.827 124.027 121.223 -0.040 0.000 2.427 33 L HA 0.406 4.745 4.340 -0.001 0.000 0.264 33 L C 0.773 177.616 176.870 -0.045 0.000 0.989 33 L CA 0.219 55.032 54.840 -0.045 0.000 0.865 33 L CB 1.056 43.080 42.059 -0.060 0.000 1.209 33 L HN 0.648 nan 8.230 nan 0.000 0.430 34 G N 3.349 112.127 108.800 -0.036 0.000 2.622 34 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.307 34 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.307 34 G C 0.920 175.803 174.900 -0.029 0.000 1.226 34 G CA 0.995 46.076 45.100 -0.033 0.000 0.997 34 G HN 1.232 nan 8.290 nan 0.000 0.551 35 S N 0.226 115.908 115.700 -0.030 0.000 2.425 35 S HA 0.198 4.667 4.470 -0.001 0.000 0.225 35 S C 1.313 175.897 174.600 -0.027 0.000 1.024 35 S CA 1.683 59.869 58.200 -0.023 0.000 0.951 35 S CB 0.051 63.239 63.200 -0.020 0.000 0.796 35 S HN 0.769 nan 8.310 nan 0.000 0.498 36 K N 1.365 121.740 120.400 -0.042 0.000 2.136 36 K HA 0.489 4.808 4.320 -0.001 0.000 0.237 36 K C 0.069 176.635 176.600 -0.056 0.000 1.048 36 K CA -0.083 56.170 56.287 -0.057 0.000 0.880 36 K CB 0.324 32.773 32.500 -0.086 0.000 1.105 36 K HN 0.536 nan 8.250 nan 0.000 0.507 37 I N -1.317 119.210 120.570 -0.072 0.000 2.608 37 I HA 0.425 4.594 4.170 -0.001 0.000 0.295 37 I C -1.321 174.736 176.117 -0.101 0.000 1.049 37 I CA -1.312 59.945 61.300 -0.072 0.000 1.063 37 I CB 1.543 39.508 38.000 -0.059 0.000 1.248 37 I HN 0.219 nan 8.210 nan 0.000 0.424 38 L N 6.689 127.863 121.223 -0.083 0.000 2.265 38 L HA 0.528 4.867 4.340 -0.001 0.000 0.289 38 L C -0.768 176.064 176.870 -0.063 0.000 1.033 38 L CA -0.284 54.502 54.840 -0.091 0.000 0.814 38 L CB 1.049 43.066 42.059 -0.069 0.000 1.203 38 L HN 0.572 nan 8.230 nan 0.000 0.423 39 L N 4.884 126.056 121.223 -0.086 0.000 2.276 39 L HA 0.538 4.877 4.340 -0.001 0.000 0.286 39 L C 0.045 176.989 176.870 0.124 0.000 1.061 39 L CA -0.325 54.521 54.840 0.009 0.000 0.807 39 L CB 1.096 43.140 42.059 -0.024 0.000 1.177 39 L HN 0.535 nan 8.230 nan 0.000 0.429 40 T N 1.818 116.485 114.554 0.188 0.000 2.841 40 T HA 0.392 4.741 4.350 -0.001 0.000 0.283 40 T C -1.059 173.798 174.700 0.263 0.000 1.000 40 T CA -0.368 61.860 62.100 0.213 0.000 0.977 40 T CB 1.721 70.662 68.868 0.121 0.000 0.979 40 T HN 0.662 nan 8.240 nan 0.000 0.446 41 c N 4.020 122.795 118.600 0.291 0.000 2.446 41 c HA 0.839 5.408 4.570 -0.001 0.000 0.329 41 c C -0.600 173.697 174.090 0.345 0.000 1.166 41 c CA -0.441 56.038 56.329 0.249 0.000 1.341 41 c CB -0.385 42.172 42.510 0.078 0.000 1.970 41 c HN 0.977 nan 8.230 nan 0.000 0.452 42 S N 6.720 122.627 115.700 0.345 0.000 2.575 42 S HA 0.577 5.046 4.470 -0.001 0.000 0.278 42 S C -1.247 173.442 174.600 0.149 0.000 1.139 42 S CA -0.649 57.746 58.200 0.324 0.000 0.954 42 S CB 1.156 64.504 63.200 0.247 0.000 1.054 42 S HN 0.889 nan 8.310 nan 0.000 0.483 43 L N 4.312 125.455 121.223 -0.132 0.000 2.331 43 L HA 0.360 4.700 4.340 -0.001 0.000 0.278 43 L C 1.053 177.840 176.870 -0.139 0.000 1.106 43 L CA -0.359 54.261 54.840 -0.366 0.000 0.824 43 L CB 0.946 42.504 42.059 -0.835 0.000 1.142 43 L HN 0.967 nan 8.230 nan 0.000 0.443 44 N N 1.839 120.460 118.700 -0.132 0.000 2.199 44 N HA -0.048 4.692 4.740 -0.001 0.000 0.254 44 N C -0.590 174.890 175.510 -0.050 0.000 1.299 44 N CA -0.402 52.630 53.050 -0.030 0.000 0.940 44 N CB 0.283 38.712 38.487 -0.096 0.000 1.051 44 N HN 0.660 nan 8.380 nan 0.000 0.426 45 D N 0.591 120.965 120.400 -0.044 0.000 2.371 45 D HA 0.104 4.743 4.640 -0.001 0.000 0.256 45 D C -1.178 175.083 176.300 -0.064 0.000 1.193 45 D CA 0.012 53.988 54.000 -0.039 0.000 0.881 45 D CB 0.534 41.321 40.800 -0.022 0.000 1.143 45 D HN 0.390 nan 8.370 nan 0.000 0.473 46 S N 0.020 115.686 115.700 -0.057 0.000 2.563 46 S HA 0.644 5.113 4.470 -0.001 0.000 0.279 46 S C -0.390 174.184 174.600 -0.044 0.000 1.155 46 S CA -0.728 57.431 58.200 -0.068 0.000 0.928 46 S CB 1.406 64.540 63.200 -0.109 0.000 1.107 46 S HN 0.739 nan 8.310 nan 0.000 0.462 47 A N 1.375 124.173 122.820 -0.037 0.000 2.635 47 A HA 0.529 4.848 4.320 -0.001 0.000 0.279 47 A C 0.349 177.920 177.584 -0.021 0.000 1.122 47 A CA -0.266 51.757 52.037 -0.023 0.000 0.965 47 A CB 0.104 19.093 19.000 -0.018 0.000 1.221 47 A HN 0.721 nan 8.150 nan 0.000 0.566 48 T N 1.431 115.968 114.554 -0.028 0.000 2.743 48 T HA 0.239 4.588 4.350 -0.001 0.000 0.293 48 T C 0.028 174.718 174.700 -0.016 0.000 0.945 48 T CA -0.221 61.866 62.100 -0.022 0.000 1.030 48 T CB 1.060 69.912 68.868 -0.026 0.000 0.912 48 T HN 0.493 nan 8.240 nan 0.000 0.483 49 E N 2.885 123.081 120.200 -0.007 0.000 2.529 49 E HA 0.060 4.410 4.350 -0.001 0.000 0.259 49 E C -0.512 176.091 176.600 0.004 0.000 0.966 49 E CA -0.181 56.220 56.400 0.002 0.000 0.937 49 E CB 0.503 30.204 29.700 0.002 0.000 0.923 49 E HN 0.295 nan 8.360 nan 0.000 0.468 50 V N 4.411 124.335 119.914 0.017 0.000 2.567 50 V HA 0.073 4.192 4.120 -0.001 0.000 0.289 50 V C 0.973 177.053 176.094 -0.023 0.000 1.049 50 V CA -0.054 62.258 62.300 0.020 0.000 0.969 50 V CB 1.556 33.438 31.823 0.098 0.000 0.995 50 V HN 0.884 nan 8.190 nan 0.000 0.471 51 T N 2.124 116.639 114.554 -0.065 0.000 2.955 51 T HA 0.468 4.817 4.350 -0.001 0.000 0.251 51 T C 0.354 174.983 174.700 -0.118 0.000 1.002 51 T CA 0.726 62.787 62.100 -0.065 0.000 0.970 51 T CB 0.334 69.179 68.868 -0.039 0.000 1.091 51 T HN 0.996 nan 8.240 nan 0.000 0.495 52 G N -0.162 108.492 108.800 -0.244 0.000 2.430 52 G HA2 0.496 4.456 3.960 -0.001 0.000 0.300 52 G HA3 0.496 4.456 3.960 -0.001 0.000 0.300 52 G C -2.185 172.353 174.900 -0.604 0.000 1.330 52 G CA -0.778 44.127 45.100 -0.325 0.000 0.813 52 G HN 0.272 nan 8.290 nan 0.000 0.487 53 H N -0.554 118.497 119.070 -0.033 0.000 2.895 53 H HA 0.744 5.299 4.556 -0.001 0.000 0.373 53 H C -0.598 174.696 175.328 -0.057 0.000 1.174 53 H CA -0.650 55.314 56.048 -0.140 0.000 1.144 53 H CB 2.895 32.552 29.762 -0.175 0.000 1.793 53 H HN 0.723 nan 8.280 nan 0.000 0.551 54 R N 1.417 121.902 120.500 -0.025 0.000 2.604 54 R HA 0.346 4.686 4.340 -0.001 0.000 0.281 54 R C -2.088 174.160 176.300 -0.086 0.000 1.020 54 R CA -0.604 55.510 56.100 0.023 0.000 0.899 54 R CB 1.712 32.002 30.300 -0.017 0.000 1.205 54 R HN 0.481 nan 8.270 nan 0.000 0.450 55 W N 6.154 127.445 121.300 -0.016 0.000 2.702 55 W HA 0.564 5.223 4.660 -0.001 0.000 0.331 55 W C -0.620 175.840 176.519 -0.099 0.000 1.049 55 W CA -0.474 56.829 57.345 -0.070 0.000 1.230 55 W CB 1.714 31.123 29.460 -0.085 0.000 1.408 55 W HN 0.477 nan 8.180 nan 0.000 0.492 56 L N -0.204 121.061 121.223 0.070 0.000 2.389 56 L HA 0.723 5.063 4.340 -0.001 0.000 0.249 56 L C -0.260 176.516 176.870 -0.157 0.000 1.083 56 L CA -1.294 53.525 54.840 -0.035 0.000 0.876 56 L CB 2.176 44.210 42.059 -0.041 0.000 1.489 56 L HN 0.392 nan 8.230 nan 0.000 0.412 57 K N -0.955 119.326 120.400 -0.199 0.000 2.817 57 K HA 0.388 4.707 4.320 -0.001 0.000 0.183 57 K C 0.269 176.773 176.600 -0.160 0.000 1.145 57 K CA 0.519 56.630 56.287 -0.294 0.000 1.114 57 K CB 1.192 33.422 32.500 -0.450 0.000 0.767 57 K HN 1.095 nan 8.250 nan 0.000 0.453 58 G N 0.222 108.961 108.800 -0.102 0.000 2.953 58 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.201 58 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.201 58 G C 0.331 175.206 174.900 -0.042 0.000 1.501 58 G CA -0.334 44.731 45.100 -0.058 0.000 1.094 58 G HN 0.415 nan 8.290 nan 0.000 0.555 59 G N -0.259 108.516 108.800 -0.042 0.000 2.491 59 G HA2 0.626 4.585 3.960 -0.001 0.000 0.327 59 G HA3 0.626 4.585 3.960 -0.001 0.000 0.327 59 G C -0.263 174.624 174.900 -0.022 0.000 1.189 59 G CA 0.183 45.269 45.100 -0.023 0.000 0.956 59 G HN 1.016 nan 8.290 nan 0.000 0.491 60 V N 1.544 121.460 119.914 0.003 0.000 2.439 60 V HA 0.060 4.180 4.120 -0.001 0.000 0.271 60 V C 1.603 177.730 176.094 0.055 0.000 1.040 60 V CA -0.029 62.289 62.300 0.030 0.000 1.002 60 V CB 0.872 32.719 31.823 0.040 0.000 1.000 60 V HN 0.666 nan 8.190 nan 0.000 0.477 61 V N 3.960 123.923 119.914 0.081 0.000 2.591 61 V HA 0.236 4.355 4.120 -0.001 0.000 0.249 61 V C 0.523 176.746 176.094 0.215 0.000 1.053 61 V CA 1.127 63.511 62.300 0.140 0.000 1.068 61 V CB -0.606 31.296 31.823 0.131 0.000 0.689 61 V HN 0.729 nan 8.190 nan 0.000 0.462 62 L N -1.790 119.580 121.223 0.245 0.000 2.724 62 L HA 0.705 5.045 4.340 -0.001 0.000 0.258 62 L C -1.370 175.635 176.870 0.225 0.000 0.967 62 L CA -0.919 54.051 54.840 0.216 0.000 0.891 62 L CB 2.146 44.333 42.059 0.214 0.000 1.456 62 L HN 0.052 nan 8.230 nan 0.000 0.416 63 K N 1.928 122.422 120.400 0.156 0.000 2.513 63 K HA 0.414 4.733 4.320 -0.001 0.000 0.251 63 K C -1.320 175.349 176.600 0.115 0.000 0.939 63 K CA -0.318 56.051 56.287 0.138 0.000 0.793 63 K CB 1.741 34.294 32.500 0.088 0.000 1.241 63 K HN 0.812 nan 8.250 nan 0.000 0.431 64 E N 2.994 123.276 120.200 0.138 0.000 3.666 64 E HA 0.129 4.478 4.350 -0.001 0.000 0.230 64 E C -0.947 175.716 176.600 0.104 0.000 1.235 64 E CA -0.571 55.904 56.400 0.125 0.000 1.096 64 E CB 0.562 30.360 29.700 0.164 0.000 1.287 64 E HN 0.532 nan 8.360 nan 0.000 0.406 65 D N 1.129 121.555 120.400 0.044 0.000 2.111 65 D HA 0.153 4.793 4.640 -0.001 0.000 0.247 65 D C 1.487 177.792 176.300 0.009 0.000 1.266 65 D CA 2.318 56.315 54.000 -0.004 0.000 0.959 65 D CB 0.406 41.203 40.800 -0.005 0.000 1.258 65 D HN 0.450 nan 8.370 nan 0.000 0.534 66 A N -1.422 121.396 122.820 -0.003 0.000 1.348 66 A HA -0.307 4.012 4.320 -0.001 0.000 0.222 66 A C 0.862 178.454 177.584 0.014 0.000 0.458 66 A CA 1.852 53.893 52.037 0.007 0.000 1.095 66 A CB -2.181 16.831 19.000 0.019 0.000 1.469 66 A HN 0.489 nan 8.150 nan 0.000 0.721 67 L N 2.241 123.489 121.223 0.042 0.000 2.638 67 L HA 0.163 4.502 4.340 -0.001 0.000 0.273 67 L C -1.504 175.412 176.870 0.077 0.000 1.147 67 L CA -1.069 53.824 54.840 0.088 0.000 0.941 67 L CB -0.373 41.778 42.059 0.154 0.000 1.251 67 L HN 0.433 nan 8.230 nan 0.000 0.479 68 P HA 0.169 nan 4.420 nan 0.000 0.271 68 P C 0.024 177.496 177.300 0.286 0.000 1.238 68 P CA 0.018 63.181 63.100 0.105 0.000 0.794 68 P CB 0.886 32.636 31.700 0.084 0.000 0.959 69 G N -0.072 108.937 108.800 0.348 0.000 2.238 69 G HA2 0.021 3.981 3.960 -0.001 0.000 0.276 69 G HA3 0.021 3.981 3.960 -0.001 0.000 0.276 69 G C 0.035 175.221 174.900 0.477 0.000 1.744 69 G CA -0.449 44.876 45.100 0.375 0.000 0.912 69 G HN 0.334 nan 8.290 nan 0.000 0.744 70 Q N -0.210 119.761 119.800 0.285 0.000 2.432 70 Q HA 0.024 4.363 4.340 -0.001 0.000 0.205 70 Q C 0.862 177.058 176.000 0.327 0.000 0.945 70 Q CA 0.976 56.918 55.803 0.232 0.000 0.924 70 Q CB 0.251 29.046 28.738 0.095 0.000 1.016 70 Q HN 0.757 nan 8.270 nan 0.000 0.503 71 K N -0.530 120.048 120.400 0.297 0.000 2.375 71 K HA 0.627 4.946 4.320 -0.001 0.000 0.249 71 K C -0.649 175.972 176.600 0.035 0.000 0.942 71 K CA -0.643 55.796 56.287 0.253 0.000 0.806 71 K CB 2.221 34.815 32.500 0.157 0.000 1.227 71 K HN -0.299 nan 8.250 nan 0.000 0.430 72 T N 0.755 115.317 114.554 0.014 0.000 2.903 72 T HA 0.347 4.696 4.350 -0.001 0.000 0.299 72 T C -1.676 173.175 174.700 0.251 0.000 1.093 72 T CA -0.603 61.448 62.100 -0.082 0.000 1.002 72 T CB 1.393 70.037 68.868 -0.374 0.000 1.127 72 T HN 0.698 nan 8.240 nan 0.000 0.488 73 E N 1.790 122.106 120.200 0.193 0.000 2.317 73 E HA 0.637 4.986 4.350 -0.001 0.000 0.270 73 E C -1.765 174.668 176.600 -0.279 0.000 0.885 73 E CA -0.820 55.608 56.400 0.046 0.000 0.760 73 E CB 2.640 32.314 29.700 -0.043 0.000 1.227 73 E HN 0.465 nan 8.360 nan 0.000 0.434 74 F N 1.207 120.740 119.950 -0.695 0.000 2.574 74 F HA 0.384 4.911 4.527 -0.001 0.000 0.313 74 F C -1.255 174.204 175.800 -0.569 0.000 1.130 74 F CA -0.704 56.735 58.000 -0.936 0.000 0.936 74 F CB 1.597 39.490 39.000 -1.844 0.000 1.219 74 F HN 0.184 nan 8.300 nan 0.000 0.445 75 K N 5.547 125.487 120.400 -0.767 0.000 2.281 75 K HA 0.546 4.865 4.320 -0.001 0.000 0.272 75 K C -1.206 175.155 176.600 -0.399 0.000 1.048 75 K CA -0.699 55.317 56.287 -0.452 0.000 0.898 75 K CB 1.757 34.029 32.500 -0.380 0.000 1.128 75 K HN 0.373 nan 8.250 nan 0.000 0.460 76 V N 3.290 123.108 119.914 -0.160 0.000 2.465 76 V HA 0.084 4.203 4.120 -0.001 0.000 0.279 76 V C 0.068 176.117 176.094 -0.074 0.000 1.045 76 V CA -0.861 61.403 62.300 -0.060 0.000 0.938 76 V CB 1.236 32.980 31.823 -0.131 0.000 0.986 76 V HN 0.664 nan 8.190 nan 0.000 0.467 77 D N 2.194 122.570 120.400 -0.041 0.000 2.357 77 D HA 0.120 4.759 4.640 -0.001 0.000 0.242 77 D C 1.414 177.719 176.300 0.008 0.000 1.153 77 D CA 0.387 54.373 54.000 -0.024 0.000 0.918 77 D CB 1.038 41.832 40.800 -0.010 0.000 1.181 77 D HN 0.661 nan 8.370 nan 0.000 0.435 78 S N 0.268 115.979 115.700 0.019 0.000 2.399 78 S HA -0.188 4.281 4.470 -0.001 0.000 0.231 78 S C 1.072 175.732 174.600 0.099 0.000 1.022 78 S CA 0.976 59.203 58.200 0.045 0.000 0.983 78 S CB -0.047 63.172 63.200 0.032 0.000 0.803 78 S HN 0.377 nan 8.310 nan 0.000 0.480 79 D N 1.367 121.833 120.400 0.111 0.000 2.347 79 D HA 0.070 4.709 4.640 -0.001 0.000 0.215 79 D C 0.640 177.132 176.300 0.320 0.000 0.976 79 D CA 0.603 54.715 54.000 0.187 0.000 0.884 79 D CB -0.175 40.712 40.800 0.146 0.000 0.915 79 D HN 0.437 nan 8.370 nan 0.000 0.526 80 D N 0.296 120.788 120.400 0.153 0.000 2.369 80 D HA 0.012 4.651 4.640 -0.001 0.000 0.211 80 D C 0.254 176.383 176.300 -0.286 0.000 1.077 80 D CA 0.033 53.969 54.000 -0.106 0.000 0.842 80 D CB 0.217 40.953 40.800 -0.106 0.000 0.947 80 D HN 0.209 nan 8.370 nan 0.000 0.509 81 Q N 1.551 121.386 119.800 0.059 0.000 2.962 81 Q HA 0.098 4.437 4.340 -0.001 0.000 0.251 81 Q C -0.533 175.630 176.000 0.272 0.000 1.380 81 Q CA 0.048 55.908 55.803 0.096 0.000 0.926 81 Q CB -0.188 28.614 28.738 0.106 0.000 1.704 81 Q HN 0.280 nan 8.270 nan 0.000 0.563 82 W N -0.431 120.950 121.300 0.134 0.000 3.954 82 W HA 0.487 5.146 4.660 -0.001 0.000 0.268 82 W C -0.487 176.085 176.519 0.089 0.000 1.285 82 W CA -0.407 56.990 57.345 0.087 0.000 1.240 82 W CB -0.220 29.278 29.460 0.063 0.000 1.247 82 W HN 0.501 nan 8.180 nan 0.000 0.553 83 G N 1.320 110.287 108.800 0.278 0.000 2.373 83 G HA2 0.002 3.962 3.960 -0.001 0.000 0.634 83 G HA3 0.002 3.962 3.960 -0.001 0.000 0.634 83 G C -1.809 173.093 174.900 0.004 0.000 1.267 83 G CA -0.690 44.491 45.100 0.135 0.000 1.008 83 G HN 0.856 nan 8.290 nan 0.000 0.497 84 E N -0.541 119.615 120.200 -0.074 0.000 2.197 84 E HA 0.622 4.971 4.350 -0.001 0.000 0.281 84 E C -1.056 175.437 176.600 -0.179 0.000 0.995 84 E CA -0.560 55.806 56.400 -0.056 0.000 0.808 84 E CB 0.765 30.438 29.700 -0.044 0.000 1.093 84 E HN 0.413 nan 8.360 nan 0.000 0.394 85 Y N 1.008 121.264 120.300 -0.073 0.000 2.446 85 Y HA 0.377 4.926 4.550 -0.001 0.000 0.338 85 Y C -0.214 175.649 175.900 -0.061 0.000 1.055 85 Y CA -0.578 57.483 58.100 -0.064 0.000 1.101 85 Y CB 2.345 40.796 38.460 -0.014 0.000 1.221 85 Y HN 0.342 nan 8.280 nan 0.000 0.460 86 S N 1.435 117.156 115.700 0.035 0.000 2.561 86 S HA 0.483 4.952 4.470 -0.001 0.000 0.303 86 S C -1.098 173.241 174.600 -0.435 0.000 1.110 86 S CA -0.901 57.215 58.200 -0.140 0.000 1.034 86 S CB 0.413 63.539 63.200 -0.124 0.000 1.010 86 S HN 0.709 nan 8.310 nan 0.000 0.482 87 c N 1.742 119.894 118.600 -0.746 0.000 2.350 87 c HA 0.895 5.464 4.570 -0.001 0.000 0.348 87 c C 0.389 174.148 174.090 -0.553 0.000 1.260 87 c CA -1.017 54.618 56.329 -1.157 0.000 1.966 87 c CB -0.242 41.417 42.510 -1.418 0.000 2.380 87 c HN 0.716 nan 8.230 nan 0.000 0.535 88 V N 3.671 123.292 119.914 -0.488 0.000 2.577 88 V HA 0.663 4.782 4.120 -0.001 0.000 0.303 88 V C -1.081 174.885 176.094 -0.213 0.000 1.042 88 V CA -0.423 61.748 62.300 -0.215 0.000 0.872 88 V CB 1.175 32.921 31.823 -0.128 0.000 0.998 88 V HN 0.793 nan 8.190 nan 0.000 0.423 89 F N 6.354 126.262 119.950 -0.070 0.000 2.412 89 F HA 0.581 5.107 4.527 -0.001 0.000 0.348 89 F C 0.356 176.114 175.800 -0.071 0.000 1.102 89 F CA -0.261 57.721 58.000 -0.030 0.000 1.196 89 F CB 1.285 40.285 39.000 -0.001 0.000 1.144 89 F HN 0.330 nan 8.300 nan 0.000 0.541 90 L N 5.877 127.121 121.223 0.035 0.000 2.317 90 L HA 0.474 4.813 4.340 -0.001 0.000 0.281 90 L C -2.306 174.562 176.870 -0.003 0.000 1.024 90 L CA -2.186 52.650 54.840 -0.006 0.000 0.810 90 L CB 1.672 43.700 42.059 -0.052 0.000 1.240 90 L HN 0.342 nan 8.230 nan 0.000 0.427 91 P HA 0.141 nan 4.420 nan 0.000 0.279 91 P C -0.726 176.580 177.300 0.010 0.000 1.239 91 P CA -0.467 62.633 63.100 -0.000 0.000 0.789 91 P CB 0.770 32.467 31.700 -0.005 0.000 0.933 92 E N 3.305 123.508 120.200 0.004 0.000 2.437 92 E HA 0.024 4.373 4.350 -0.001 0.000 0.263 92 E C -1.449 175.149 176.600 -0.004 0.000 1.030 92 E CA -0.888 55.513 56.400 0.001 0.000 0.934 92 E CB -0.009 29.687 29.700 -0.007 0.000 0.943 92 E HN 0.420 nan 8.360 nan 0.000 0.444 93 P HA 0.094 nan 4.420 nan 0.000 0.228 93 P C 0.320 177.613 177.300 -0.011 0.000 1.873 93 P CA 0.010 63.105 63.100 -0.008 0.000 1.033 93 P CB -0.134 31.557 31.700 -0.015 0.000 1.707 94 M N -1.697 117.901 119.600 -0.003 0.000 2.374 94 M HA 0.220 4.699 4.480 -0.001 0.000 0.264 94 M C 0.419 176.692 176.300 -0.045 0.000 1.067 94 M CA 1.474 56.760 55.300 -0.024 0.000 1.103 94 M CB -0.090 32.496 32.600 -0.023 0.000 1.402 94 M HN 0.038 nan 8.290 nan 0.000 0.444 95 G N 0.003 108.807 108.800 0.006 0.000 2.030 95 G HA2 0.359 4.318 3.960 -0.001 0.000 0.309 95 G HA3 0.359 4.318 3.960 -0.001 0.000 0.309 95 G C -1.567 173.410 174.900 0.128 0.000 1.668 95 G CA -0.323 44.783 45.100 0.010 0.000 0.926 95 G HN 0.171 nan 8.290 nan 0.000 0.652 96 T N -0.292 114.287 114.554 0.042 0.000 2.906 96 T HA 0.990 5.339 4.350 -0.001 0.000 0.295 96 T C -0.596 174.090 174.700 -0.024 0.000 1.075 96 T CA 0.441 62.545 62.100 0.006 0.000 1.005 96 T CB 1.780 70.629 68.868 -0.032 0.000 1.136 96 T HN 2.136 nan 8.240 nan 0.000 0.498 97 A N 2.897 125.679 122.820 -0.064 0.000 2.594 97 A HA 0.731 5.050 4.320 -0.001 0.000 0.296 97 A C -1.451 176.091 177.584 -0.070 0.000 1.061 97 A CA -0.877 51.128 52.037 -0.053 0.000 0.689 97 A CB 1.398 20.382 19.000 -0.026 0.000 1.280 97 A HN 0.705 nan 8.150 nan 0.000 0.406 98 N N 0.351 119.034 118.700 -0.028 0.000 2.405 98 N HA 0.696 5.435 4.740 -0.001 0.000 0.299 98 N C -1.254 174.275 175.510 0.032 0.000 1.075 98 N CA -0.137 52.909 53.050 -0.006 0.000 0.884 98 N CB 1.706 40.192 38.487 -0.002 0.000 1.194 98 N HN 0.565 nan 8.380 nan 0.000 0.491 99 I N 1.562 122.174 120.570 0.070 0.000 2.468 99 I HA 0.131 4.300 4.170 -0.001 0.000 0.284 99 I C -0.188 175.980 176.117 0.084 0.000 1.038 99 I CA -0.600 60.753 61.300 0.089 0.000 1.083 99 I CB 1.806 39.879 38.000 0.122 0.000 1.223 99 I HN 0.094 nan 8.210 nan 0.000 0.443 100 Q N 6.481 126.298 119.800 0.029 0.000 2.294 100 Q HA 0.496 4.835 4.340 -0.001 0.000 0.257 100 Q C -0.813 175.104 176.000 -0.138 0.000 0.955 100 Q CA -0.306 55.456 55.803 -0.069 0.000 0.936 100 Q CB 1.953 30.628 28.738 -0.105 0.000 1.188 100 Q HN 0.572 nan 8.270 nan 0.000 0.420 101 L N 3.161 124.314 121.223 -0.117 0.000 2.360 101 L HA 0.456 4.795 4.340 -0.001 0.000 0.271 101 L C -0.017 176.708 176.870 -0.243 0.000 1.057 101 L CA -0.702 54.081 54.840 -0.094 0.000 0.803 101 L CB 1.042 43.130 42.059 0.047 0.000 1.207 101 L HN 0.467 nan 8.230 nan 0.000 0.445 102 H N 1.004 120.160 119.070 0.143 0.000 2.689 102 H HA 0.310 4.865 4.556 -0.001 0.000 0.346 102 H C 0.012 175.420 175.328 0.134 0.000 1.037 102 H CA -0.505 55.626 56.048 0.139 0.000 1.234 102 H CB 2.032 31.848 29.762 0.090 0.000 1.572 102 H HN 0.768 nan 8.280 nan 0.000 0.524 103 G N 2.519 111.479 108.800 0.267 0.000 2.570 103 G HA2 0.255 4.214 3.960 -0.001 0.000 0.276 103 G HA3 0.255 4.214 3.960 -0.001 0.000 0.276 103 G C -2.352 172.618 174.900 0.115 0.000 1.346 103 G CA -1.003 44.210 45.100 0.188 0.000 1.034 103 G HN 0.301 nan 8.290 nan 0.000 0.512 104 P HA 0.248 nan 4.420 nan 0.000 0.274 104 P C -2.233 175.072 177.300 0.007 0.000 1.231 104 P CA -1.061 62.055 63.100 0.027 0.000 0.790 104 P CB 0.390 32.099 31.700 0.016 0.000 0.951 105 P HA 0.207 nan 4.420 nan 0.000 0.272 105 P C -0.566 176.716 177.300 -0.029 0.000 1.223 105 P CA -0.046 63.034 63.100 -0.033 0.000 0.784 105 P CB 0.953 32.605 31.700 -0.081 0.000 0.923 106 R N 0.873 121.366 120.500 -0.012 0.000 2.393 106 R HA 0.497 4.836 4.340 -0.001 0.000 0.315 106 R C -0.938 175.378 176.300 0.027 0.000 0.952 106 R CA -0.957 55.142 56.100 -0.003 0.000 0.842 106 R CB 1.714 32.010 30.300 -0.007 0.000 1.163 106 R HN 0.261 nan 8.270 nan 0.000 0.450 107 V N 4.522 124.457 119.914 0.034 0.000 2.347 107 V HA 0.299 4.418 4.120 -0.001 0.000 0.280 107 V C -0.065 176.074 176.094 0.074 0.000 1.021 107 V CA -0.524 61.833 62.300 0.094 0.000 0.847 107 V CB 1.399 33.285 31.823 0.107 0.000 0.990 107 V HN 0.616 nan 8.190 nan 0.000 0.444 108 K N 3.140 123.590 120.400 0.082 0.000 2.259 108 K HA 0.807 5.126 4.320 -0.001 0.000 0.249 108 K C -0.254 176.380 176.600 0.057 0.000 0.942 108 K CA -0.605 55.716 56.287 0.056 0.000 0.816 108 K CB 2.460 34.985 32.500 0.042 0.000 1.155 108 K HN 0.715 nan 8.250 nan 0.000 0.428 109 A N 1.544 124.396 122.820 0.053 0.000 2.363 109 A HA 0.165 4.485 4.320 -0.001 0.000 0.270 109 A C 1.089 178.700 177.584 0.045 0.000 1.121 109 A CA -0.479 51.595 52.037 0.062 0.000 0.800 109 A CB 0.502 19.547 19.000 0.075 0.000 1.052 109 A HN 0.698 nan 8.150 nan 0.000 0.493 110 V N 0.378 120.316 119.914 0.041 0.000 2.591 110 V HA 0.155 4.275 4.120 -0.001 0.000 0.249 110 V C 0.579 176.683 176.094 0.017 0.000 1.053 110 V CA 1.406 63.721 62.300 0.024 0.000 1.068 110 V CB -0.542 31.290 31.823 0.016 0.000 0.689 110 V HN 0.644 nan 8.190 nan 0.000 0.462 111 K N 0.349 120.760 120.400 0.018 0.000 2.559 111 K HA 0.436 4.755 4.320 -0.001 0.000 0.249 111 K C 0.173 176.782 176.600 0.014 0.000 0.958 111 K CA 0.166 56.456 56.287 0.004 0.000 0.901 111 K CB 1.753 34.242 32.500 -0.018 0.000 1.124 111 K HN 0.152 nan 8.250 nan 0.000 0.437 112 S N 0.856 116.565 115.700 0.015 0.000 2.558 112 S HA 0.022 4.491 4.470 -0.001 0.000 0.217 112 S C 0.275 174.879 174.600 0.007 0.000 0.975 112 S CA 0.344 58.560 58.200 0.027 0.000 0.912 112 S CB 0.193 63.411 63.200 0.029 0.000 0.776 112 S HN 0.520 nan 8.310 nan 0.000 0.526 113 S N 0.960 116.639 115.700 -0.035 0.000 2.614 113 S HA 0.459 4.928 4.470 -0.001 0.000 0.275 113 S C -1.642 172.837 174.600 -0.201 0.000 1.161 113 S CA -0.674 57.464 58.200 -0.104 0.000 0.969 113 S CB 0.969 64.115 63.200 -0.091 0.000 1.059 113 S HN 0.172 nan 8.310 nan 0.000 0.482 114 E N 2.380 122.414 120.200 -0.276 0.000 2.299 114 E HA 0.403 4.753 4.350 -0.001 0.000 0.265 114 E C -1.013 175.313 176.600 -0.458 0.000 0.911 114 E CA -0.569 55.659 56.400 -0.287 0.000 0.789 114 E CB 1.586 31.194 29.700 -0.155 0.000 1.246 114 E HN 0.848 nan 8.360 nan 0.000 0.427 115 H N 0.226 119.289 119.070 -0.012 0.000 2.924 115 H HA 0.290 4.846 4.556 -0.001 0.000 0.229 115 H C -0.309 175.009 175.328 -0.017 0.000 1.345 115 H CA -0.211 55.833 56.048 -0.008 0.000 1.044 115 H CB 0.082 29.843 29.762 -0.003 0.000 2.221 115 H HN 0.215 nan 8.280 nan 0.000 0.574 116 I N 2.004 122.602 120.570 0.046 0.000 2.836 116 I HA -0.023 4.147 4.170 -0.001 0.000 0.285 116 I C 0.868 176.995 176.117 0.017 0.000 1.174 116 I CA -0.059 61.247 61.300 0.010 0.000 1.405 116 I CB 0.371 38.346 38.000 -0.041 0.000 1.385 116 I HN 0.440 nan 8.210 nan 0.000 0.594 117 N N 3.895 122.598 118.700 0.005 0.000 2.482 117 N HA 0.196 4.935 4.740 -0.001 0.000 0.279 117 N C -0.340 175.165 175.510 -0.008 0.000 1.182 117 N CA -0.847 52.206 53.050 0.004 0.000 0.969 117 N CB 1.067 39.557 38.487 0.004 0.000 1.201 117 N HN 0.661 nan 8.380 nan 0.000 0.523 118 E N -0.612 119.586 120.200 -0.004 0.000 2.565 118 E HA -0.100 4.249 4.350 -0.001 0.000 0.268 118 E C 0.921 177.511 176.600 -0.017 0.000 1.000 118 E CA 1.511 57.906 56.400 -0.009 0.000 0.964 118 E CB -0.004 29.695 29.700 -0.003 0.000 0.955 118 E HN 0.905 nan 8.360 nan 0.000 0.459 119 G N 3.000 111.786 108.800 -0.024 0.000 2.184 119 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.264 119 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.264 119 G C 0.458 175.339 174.900 -0.032 0.000 0.975 119 G CA 0.879 45.963 45.100 -0.026 0.000 0.642 119 G HN 0.596 nan 8.290 nan 0.000 0.536 120 E N -0.353 119.825 120.200 -0.037 0.000 3.837 120 E HA 0.745 5.094 4.350 -0.001 0.000 0.280 120 E C 0.183 176.750 176.600 -0.055 0.000 1.282 120 E CA 0.263 56.639 56.400 -0.040 0.000 1.431 120 E CB 0.711 30.388 29.700 -0.038 0.000 1.509 120 E HN 0.104 nan 8.360 nan 0.000 0.728 121 T N 0.478 114.995 114.554 -0.060 0.000 2.881 121 T HA 0.626 4.975 4.350 -0.001 0.000 0.291 121 T C -1.076 173.542 174.700 -0.136 0.000 0.990 121 T CA -0.544 61.510 62.100 -0.077 0.000 0.976 121 T CB 1.373 70.232 68.868 -0.014 0.000 0.970 121 T HN 0.518 nan 8.240 nan 0.000 0.438 122 A N 4.167 126.871 122.820 -0.192 0.000 2.409 122 A HA 0.607 4.926 4.320 -0.001 0.000 0.267 122 A C 0.218 177.546 177.584 -0.427 0.000 1.127 122 A CA -0.375 51.502 52.037 -0.267 0.000 0.795 122 A CB 0.032 18.857 19.000 -0.292 0.000 1.061 122 A HN 0.897 nan 8.150 nan 0.000 0.502 123 M N 5.237 124.561 119.600 -0.460 0.000 2.131 123 M HA 0.359 4.838 4.480 -0.001 0.000 0.345 123 M C -1.619 174.427 176.300 -0.423 0.000 1.060 123 M CA -0.318 54.575 55.300 -0.679 0.000 1.011 123 M CB -0.144 32.113 32.600 -0.571 0.000 1.328 123 M HN 0.595 nan 8.290 nan 0.000 0.396 124 L N 5.470 126.411 121.223 -0.470 0.000 2.265 124 L HA 0.526 4.866 4.340 -0.001 0.000 0.288 124 L C -0.712 176.045 176.870 -0.188 0.000 1.058 124 L CA -0.774 53.867 54.840 -0.331 0.000 0.809 124 L CB 1.018 42.797 42.059 -0.467 0.000 1.179 124 L HN 0.375 nan 8.230 nan 0.000 0.429 125 V N 2.131 122.079 119.914 0.056 0.000 2.604 125 V HA 0.478 4.598 4.120 -0.001 0.000 0.305 125 V C -0.130 176.080 176.094 0.193 0.000 1.043 125 V CA -0.572 61.807 62.300 0.132 0.000 0.888 125 V CB 2.032 33.866 31.823 0.018 0.000 0.995 125 V HN 0.847 nan 8.190 nan 0.000 0.429 126 c N 4.151 122.810 118.600 0.099 0.000 2.667 126 c HA 0.879 5.448 4.570 -0.001 0.000 0.323 126 c C 0.006 174.007 174.090 -0.149 0.000 1.214 126 c CA -0.854 55.442 56.329 -0.055 0.000 1.721 126 c CB 1.898 44.299 42.510 -0.182 0.000 2.275 126 c HN 1.080 nan 8.230 nan 0.000 0.491 127 K N 0.504 120.900 120.400 -0.006 0.000 2.367 127 K HA 0.882 5.201 4.320 -0.001 0.000 0.272 127 K C -1.543 175.163 176.600 0.177 0.000 1.046 127 K CA -0.528 55.797 56.287 0.064 0.000 0.895 127 K CB 1.738 34.257 32.500 0.031 0.000 1.512 127 K HN 0.774 nan 8.250 nan 0.000 0.433 128 S N -0.808 114.997 115.700 0.176 0.000 2.579 128 S HA 0.189 4.658 4.470 -0.001 0.000 0.290 128 S C -0.755 173.906 174.600 0.101 0.000 1.123 128 S CA -0.983 57.299 58.200 0.137 0.000 0.894 128 S CB 1.414 64.708 63.200 0.156 0.000 1.095 128 S HN 0.708 nan 8.310 nan 0.000 0.450 129 E N 1.377 121.615 120.200 0.063 0.000 2.419 129 E HA 0.143 4.492 4.350 -0.001 0.000 0.190 129 E C 0.177 176.799 176.600 0.036 0.000 1.040 129 E CA -0.070 56.358 56.400 0.047 0.000 0.900 129 E CB 0.440 30.162 29.700 0.036 0.000 1.054 129 E HN 0.743 nan 8.360 nan 0.000 0.462 130 S N 0.126 115.846 115.700 0.033 0.000 2.545 130 S HA 0.355 4.825 4.470 -0.001 0.000 0.275 130 S C 0.123 174.713 174.600 -0.016 0.000 1.299 130 S CA -0.823 57.387 58.200 0.016 0.000 1.048 130 S CB 1.665 64.872 63.200 0.012 0.000 0.938 130 S HN -0.081 nan 8.310 nan 0.000 0.496 131 V N 4.138 124.024 119.914 -0.046 0.000 2.459 131 V HA 0.499 4.618 4.120 -0.001 0.000 0.295 131 V C -2.113 173.764 176.094 -0.363 0.000 1.029 131 V CA -2.162 60.028 62.300 -0.185 0.000 0.874 131 V CB 1.208 32.907 31.823 -0.206 0.000 0.985 131 V HN 0.844 nan 8.190 nan 0.000 0.438 132 P HA 0.206 nan 4.420 nan 0.000 0.269 132 P C -2.654 174.584 177.300 -0.102 0.000 1.209 132 P CA -1.283 61.701 63.100 -0.192 0.000 0.776 132 P CB -0.039 31.581 31.700 -0.133 0.000 0.876 133 P HA -0.008 nan 4.420 nan 0.000 0.268 133 P C -0.196 177.085 177.300 -0.033 0.000 1.205 133 P CA 0.109 63.197 63.100 -0.019 0.000 0.771 133 P CB 0.307 32.015 31.700 0.012 0.000 0.858 134 V N 3.799 123.694 119.914 -0.031 0.000 2.446 134 V HA -0.012 4.107 4.120 -0.001 0.000 0.276 134 V C 1.666 177.685 176.094 -0.125 0.000 1.030 134 V CA 0.794 62.998 62.300 -0.160 0.000 1.033 134 V CB -0.330 31.311 31.823 -0.304 0.000 0.993 134 V HN 0.649 nan 8.190 nan 0.000 0.477 135 T N 2.357 116.811 114.554 -0.167 0.000 2.953 135 T HA 0.040 4.389 4.350 -0.001 0.000 0.247 135 T C 0.555 175.188 174.700 -0.111 0.000 1.029 135 T CA 0.460 62.518 62.100 -0.069 0.000 1.144 135 T CB 0.119 68.960 68.868 -0.045 0.000 0.870 135 T HN 0.652 nan 8.240 nan 0.000 0.446 136 D N 0.022 120.250 120.400 -0.287 0.000 2.168 136 D HA 0.349 4.988 4.640 -0.001 0.000 0.246 136 D C -1.390 174.662 176.300 -0.413 0.000 1.050 136 D CA -0.248 53.624 54.000 -0.213 0.000 0.857 136 D CB 1.471 42.189 40.800 -0.137 0.000 1.169 136 D HN 0.295 nan 8.370 nan 0.000 0.453 137 W N 1.038 122.343 121.300 0.009 0.000 2.900 137 W HA 0.550 5.209 4.660 -0.001 0.000 0.336 137 W C -0.520 175.996 176.519 -0.005 0.000 1.064 137 W CA -0.727 56.603 57.345 -0.024 0.000 1.237 137 W CB 1.821 31.290 29.460 0.014 0.000 1.391 137 W HN 0.306 nan 8.180 nan 0.000 0.468 138 A N 2.512 125.438 122.820 0.175 0.000 2.435 138 A HA 0.887 5.207 4.320 -0.001 0.000 0.304 138 A C -2.009 175.568 177.584 -0.011 0.000 1.064 138 A CA -0.668 51.423 52.037 0.090 0.000 0.727 138 A CB 0.936 19.966 19.000 0.051 0.000 1.284 138 A HN 0.656 nan 8.150 nan 0.000 0.415 139 W N -0.187 121.050 121.300 -0.105 0.000 2.639 139 W HA 0.728 5.387 4.660 -0.001 0.000 0.347 139 W C -0.977 175.343 176.519 -0.332 0.000 1.067 139 W CA 0.094 57.419 57.345 -0.034 0.000 1.218 139 W CB 1.481 30.962 29.460 0.035 0.000 1.393 139 W HN 0.620 nan 8.180 nan 0.000 0.557 140 Y N 0.746 121.236 120.300 0.316 0.000 2.553 140 Y HA 0.362 4.911 4.550 -0.001 0.000 0.347 140 Y C -0.407 175.520 175.900 0.045 0.000 1.019 140 Y CA -1.548 56.626 58.100 0.123 0.000 1.032 140 Y CB 2.145 40.635 38.460 0.049 0.000 1.284 140 Y HN 0.107 nan 8.280 nan 0.000 0.466 141 K N 2.828 123.258 120.400 0.050 0.000 2.263 141 K HA 0.464 4.784 4.320 -0.001 0.000 0.272 141 K C -1.386 175.155 176.600 -0.098 0.000 1.033 141 K CA -0.220 55.932 56.287 -0.224 0.000 0.884 141 K CB 0.259 32.577 32.500 -0.302 0.000 1.107 141 K HN 0.474 nan 8.250 nan 0.000 0.460 142 I N 4.934 125.432 120.570 -0.119 0.000 2.371 142 I HA 0.250 4.419 4.170 -0.001 0.000 0.290 142 I C 0.473 176.540 176.117 -0.083 0.000 1.028 142 I CA -0.099 61.159 61.300 -0.070 0.000 1.345 142 I CB 0.434 38.406 38.000 -0.046 0.000 1.407 142 I HN 0.828 nan 8.210 nan 0.000 0.501 143 T N 1.083 115.603 114.554 -0.057 0.000 2.716 143 T HA 0.379 4.728 4.350 -0.001 0.000 0.286 143 T C 0.542 175.223 174.700 -0.031 0.000 1.052 143 T CA -0.656 61.417 62.100 -0.045 0.000 1.024 143 T CB 1.661 70.503 68.868 -0.043 0.000 1.349 143 T HN 0.369 nan 8.240 nan 0.000 0.525 144 D N 0.868 121.254 120.400 -0.023 0.000 2.144 144 D HA -0.065 4.574 4.640 -0.001 0.000 0.200 144 D C 2.375 178.665 176.300 -0.017 0.000 0.978 144 D CA 1.865 55.855 54.000 -0.017 0.000 0.833 144 D CB -0.398 40.395 40.800 -0.011 0.000 0.961 144 D HN 0.595 nan 8.370 nan 0.000 0.470 145 S N -0.724 114.966 115.700 -0.017 0.000 2.325 145 S HA 0.021 4.491 4.470 -0.001 0.000 0.214 145 S C 0.791 175.381 174.600 -0.017 0.000 1.031 145 S CA 0.323 58.515 58.200 -0.014 0.000 0.972 145 S CB 0.398 63.592 63.200 -0.011 0.000 0.908 145 S HN 0.120 nan 8.310 nan 0.000 0.453 146 E N -0.241 119.948 120.200 -0.018 0.000 2.409 146 E HA 0.319 4.668 4.350 -0.001 0.000 0.280 146 E C -2.285 174.307 176.600 -0.013 0.000 1.079 146 E CA -0.721 55.668 56.400 -0.018 0.000 0.840 146 E CB 1.237 30.931 29.700 -0.010 0.000 1.309 146 E HN 0.198 nan 8.360 nan 0.000 0.447 147 D N 2.123 122.516 120.400 -0.011 0.000 2.338 147 D HA 0.073 4.712 4.640 -0.001 0.000 0.255 147 D C -0.458 175.924 176.300 0.137 0.000 1.237 147 D CA 0.147 54.168 54.000 0.035 0.000 0.883 147 D CB 0.675 41.432 40.800 -0.071 0.000 1.087 147 D HN 0.152 nan 8.370 nan 0.000 0.485 148 K N 1.392 121.849 120.400 0.095 0.000 2.312 148 K HA 0.375 4.694 4.320 -0.001 0.000 0.287 148 K C -0.394 176.232 176.600 0.043 0.000 1.062 148 K CA -0.657 55.656 56.287 0.042 0.000 0.934 148 K CB 0.687 33.155 32.500 -0.053 0.000 1.027 148 K HN 0.409 nan 8.250 nan 0.000 0.478 149 A N 5.674 128.487 122.820 -0.013 0.000 2.491 149 A HA 0.178 4.497 4.320 -0.001 0.000 0.261 149 A C -0.071 177.350 177.584 -0.271 0.000 1.101 149 A CA -0.252 51.624 52.037 -0.268 0.000 0.772 149 A CB -0.202 18.692 19.000 -0.177 0.000 1.043 149 A HN 0.824 nan 8.150 nan 0.000 0.501 150 L N 4.660 125.697 121.223 -0.311 0.000 2.389 150 L HA 0.181 4.520 4.340 -0.001 0.000 0.265 150 L C -0.161 176.606 176.870 -0.172 0.000 1.167 150 L CA -0.462 54.193 54.840 -0.308 0.000 1.045 150 L CB -0.119 41.785 42.059 -0.257 0.000 1.351 150 L HN 0.612 nan 8.230 nan 0.000 0.419 151 M N 1.014 120.523 119.600 -0.151 0.000 2.233 151 M HA 0.089 4.568 4.480 -0.001 0.000 0.350 151 M C 0.378 176.651 176.300 -0.045 0.000 1.176 151 M CA -0.351 54.909 55.300 -0.066 0.000 1.150 151 M CB 0.043 32.611 32.600 -0.053 0.000 1.530 151 M HN 0.311 nan 8.290 nan 0.000 0.459 152 N N 1.000 119.704 118.700 0.006 0.000 2.292 152 N HA 0.181 4.920 4.740 -0.001 0.000 0.258 152 N C 1.113 176.596 175.510 -0.044 0.000 1.261 152 N CA 2.010 55.072 53.050 0.020 0.000 0.845 152 N CB 0.351 38.908 38.487 0.116 0.000 1.064 152 N HN 0.829 nan 8.380 nan 0.000 0.471 153 G N 1.297 109.941 108.800 -0.260 0.000 2.205 153 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.261 153 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.261 153 G C 0.242 175.031 174.900 -0.185 0.000 0.980 153 G CA 0.468 45.438 45.100 -0.217 0.000 0.632 153 G HN 0.914 nan 8.290 nan 0.000 0.533 154 S N 0.872 116.496 115.700 -0.126 0.000 2.546 154 S HA 0.355 4.824 4.470 -0.001 0.000 0.290 154 S C 1.288 175.929 174.600 0.069 0.000 1.262 154 S CA 1.427 59.627 58.200 0.000 0.000 1.083 154 S CB -0.173 63.032 63.200 0.007 0.000 0.859 154 S HN 0.897 nan 8.310 nan 0.000 0.495 155 E N 2.838 123.065 120.200 0.045 0.000 3.370 155 E HA -0.223 4.126 4.350 -0.001 0.000 0.291 155 E C 0.411 176.994 176.600 -0.029 0.000 0.916 155 E CA 0.656 57.080 56.400 0.039 0.000 0.981 155 E CB -2.028 27.744 29.700 0.119 0.000 1.498 155 E HN 0.876 nan 8.360 nan 0.000 0.452 156 S N -2.058 113.600 115.700 -0.070 0.000 3.358 156 S HA -0.335 4.134 4.470 -0.001 0.000 0.309 156 S C 0.985 175.527 174.600 -0.097 0.000 1.247 156 S CA 1.790 59.968 58.200 -0.036 0.000 0.961 156 S CB -0.693 62.541 63.200 0.058 0.000 1.074 156 S HN 0.452 nan 8.310 nan 0.000 0.625 157 R N -1.343 118.957 120.500 -0.333 0.000 2.342 157 R HA 0.278 4.617 4.340 -0.001 0.000 0.204 157 R C -0.203 175.649 176.300 -0.746 0.000 0.882 157 R CA 0.366 56.181 56.100 -0.476 0.000 1.041 157 R CB 0.411 30.307 30.300 -0.674 0.000 1.188 157 R HN 0.379 nan 8.270 nan 0.000 0.598 158 F N 1.006 120.587 119.950 -0.616 0.000 2.411 158 F HA 0.406 4.932 4.527 -0.001 0.000 0.352 158 F C -0.447 174.827 175.800 -0.876 0.000 1.123 158 F CA -0.724 56.957 58.000 -0.532 0.000 1.044 158 F CB 0.969 39.789 39.000 -0.299 0.000 1.135 158 F HN -0.232 nan 8.300 nan 0.000 0.461 159 F N 2.757 122.765 119.950 0.096 0.000 2.539 159 F HA 0.559 5.085 4.527 -0.001 0.000 0.318 159 F C -0.541 175.251 175.800 -0.014 0.000 1.135 159 F CA -1.393 56.621 58.000 0.023 0.000 0.915 159 F CB 2.005 40.979 39.000 -0.044 0.000 1.176 159 F HN 0.203 nan 8.300 nan 0.000 0.440 160 V N 0.516 120.527 119.914 0.161 0.000 2.384 160 V HA 0.742 4.861 4.120 -0.001 0.000 0.287 160 V C -0.529 175.632 176.094 0.111 0.000 1.020 160 V CA -0.420 61.941 62.300 0.102 0.000 0.850 160 V CB 1.372 33.289 31.823 0.156 0.000 0.987 160 V HN 0.748 nan 8.190 nan 0.000 0.436 161 S N 4.612 120.357 115.700 0.075 0.000 2.532 161 S HA 0.667 5.136 4.470 -0.001 0.000 0.318 161 S C -0.036 174.593 174.600 0.048 0.000 1.083 161 S CA -0.053 58.174 58.200 0.046 0.000 1.131 161 S CB 0.331 63.521 63.200 -0.016 0.000 0.973 161 S HN 1.474 nan 8.310 nan 0.000 0.468 162 S N 3.531 119.278 115.700 0.078 0.000 2.552 162 S HA 0.743 5.212 4.470 -0.001 0.000 0.314 162 S C -0.039 174.629 174.600 0.113 0.000 1.099 162 S CA -0.721 57.515 58.200 0.060 0.000 1.070 162 S CB 1.322 64.646 63.200 0.207 0.000 0.998 162 S HN 0.793 nan 8.310 nan 0.000 0.474 163 S N 2.530 118.276 115.700 0.077 0.000 2.801 163 S HA 0.450 4.919 4.470 -0.001 0.000 0.312 163 S C 0.729 175.444 174.600 0.191 0.000 1.112 163 S CA -0.760 57.509 58.200 0.115 0.000 0.943 163 S CB 0.318 63.554 63.200 0.061 0.000 1.269 163 S HN 0.436 nan 8.310 nan 0.000 0.558 164 Q N 0.442 120.329 119.800 0.145 0.000 2.248 164 Q HA 0.120 4.459 4.340 -0.001 0.000 0.208 164 Q C 1.434 177.553 176.000 0.198 0.000 0.984 164 Q CA 2.055 57.948 55.803 0.149 0.000 0.875 164 Q CB -0.638 28.154 28.738 0.090 0.000 0.910 164 Q HN 0.925 nan 8.270 nan 0.000 0.433 165 G N -1.511 107.413 108.800 0.207 0.000 4.000 165 G HA2 0.269 4.229 3.960 -0.001 0.000 0.260 165 G HA3 0.269 4.229 3.960 -0.001 0.000 0.260 165 G C -0.268 174.774 174.900 0.236 0.000 1.047 165 G CA -0.430 44.823 45.100 0.255 0.000 0.860 165 G HN 0.086 nan 8.290 nan 0.000 0.464 166 R N 0.008 120.554 120.500 0.075 0.000 2.725 166 R HA 0.735 5.074 4.340 -0.001 0.000 0.277 166 R C -1.760 174.211 176.300 -0.549 0.000 0.987 166 R CA -0.353 55.630 56.100 -0.195 0.000 0.901 166 R CB 2.042 32.300 30.300 -0.071 0.000 1.207 166 R HN -0.024 nan 8.270 nan 0.000 0.463 167 S N 1.711 117.002 115.700 -0.681 0.000 2.677 167 S HA 0.370 4.839 4.470 -0.001 0.000 0.283 167 S C -1.664 172.968 174.600 0.054 0.000 1.159 167 S CA -0.669 57.239 58.200 -0.487 0.000 1.001 167 S CB 1.080 63.654 63.200 -1.045 0.000 1.032 167 S HN 0.655 nan 8.310 nan 0.000 0.487 168 E N 3.029 123.274 120.200 0.075 0.000 2.151 168 E HA 0.386 4.736 4.350 -0.001 0.000 0.275 168 E C -0.979 175.511 176.600 -0.182 0.000 0.936 168 E CA -0.494 55.919 56.400 0.021 0.000 0.777 168 E CB 1.562 31.330 29.700 0.114 0.000 1.108 168 E HN 0.432 nan 8.360 nan 0.000 0.401 169 L N 4.964 125.732 121.223 -0.758 0.000 2.272 169 L HA 0.330 4.670 4.340 -0.001 0.000 0.289 169 L C -0.989 175.608 176.870 -0.455 0.000 1.032 169 L CA -0.433 53.848 54.840 -0.933 0.000 0.810 169 L CB 0.521 41.421 42.059 -1.931 0.000 1.205 169 L HN 0.673 nan 8.230 nan 0.000 0.422 170 H N 6.651 125.567 119.070 -0.255 0.000 2.551 170 H HA 0.371 4.927 4.556 -0.001 0.000 0.321 170 H C -0.586 174.673 175.328 -0.115 0.000 1.028 170 H CA -0.562 55.404 56.048 -0.138 0.000 1.215 170 H CB 1.940 31.689 29.762 -0.021 0.000 1.414 170 H HN 0.529 nan 8.280 nan 0.000 0.480 171 I N 3.806 124.284 120.570 -0.154 0.000 2.337 171 I HA 0.110 4.279 4.170 -0.001 0.000 0.285 171 I C 0.395 176.373 176.117 -0.231 0.000 1.041 171 I CA -0.301 60.820 61.300 -0.298 0.000 1.199 171 I CB 0.946 38.770 38.000 -0.292 0.000 1.370 171 I HN 0.441 nan 8.210 nan 0.000 0.470 172 E N 5.200 125.279 120.200 -0.202 0.000 2.374 172 E HA 0.177 4.526 4.350 -0.001 0.000 0.260 172 E C -0.011 176.494 176.600 -0.159 0.000 1.101 172 E CA -0.372 55.961 56.400 -0.110 0.000 0.907 172 E CB 0.389 30.090 29.700 0.001 0.000 1.014 172 E HN 0.441 nan 8.360 nan 0.000 0.427 173 N N 1.330 119.974 118.700 -0.093 0.000 2.696 173 N HA -0.218 4.522 4.740 -0.001 0.000 0.256 173 N C -0.871 174.589 175.510 -0.083 0.000 1.031 173 N CA 0.437 53.441 53.050 -0.077 0.000 0.730 173 N CB -1.046 37.400 38.487 -0.068 0.000 0.894 173 N HN 0.453 nan 8.380 nan 0.000 0.544 174 L N 0.468 121.646 121.223 -0.076 0.000 2.543 174 L HA -0.026 4.314 4.340 -0.001 0.000 0.285 174 L C 1.148 178.001 176.870 -0.027 0.000 1.236 174 L CA 0.874 55.679 54.840 -0.058 0.000 0.871 174 L CB 0.250 42.280 42.059 -0.049 0.000 1.121 174 L HN 0.297 nan 8.230 nan 0.000 0.501 175 N N 3.123 121.820 118.700 -0.005 0.000 2.352 175 N HA 0.160 4.899 4.740 -0.001 0.000 0.291 175 N C 0.364 175.893 175.510 0.032 0.000 1.040 175 N CA -0.610 52.448 53.050 0.013 0.000 0.864 175 N CB 1.682 40.179 38.487 0.016 0.000 1.440 175 N HN 0.574 nan 8.380 nan 0.000 0.483 176 M N 1.842 121.459 119.600 0.028 0.000 2.229 176 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 176 M C 1.521 177.846 176.300 0.042 0.000 1.063 176 M CA 1.391 56.713 55.300 0.036 0.000 1.114 176 M CB -0.472 32.144 32.600 0.028 0.000 1.387 176 M HN 0.693 nan 8.290 nan 0.000 0.420 177 E N -0.898 119.324 120.200 0.037 0.000 2.216 177 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 177 E C 1.603 178.232 176.600 0.049 0.000 0.988 177 E CA 1.005 57.427 56.400 0.037 0.000 0.834 177 E CB 0.334 30.052 29.700 0.030 0.000 0.772 177 E HN 0.457 nan 8.360 nan 0.000 0.479 178 A N 0.438 123.295 122.820 0.062 0.000 1.993 178 A HA 0.013 4.332 4.320 -0.001 0.000 0.207 178 A C 1.536 179.196 177.584 0.127 0.000 1.224 178 A CA 0.483 52.571 52.037 0.085 0.000 0.749 178 A CB 0.271 19.325 19.000 0.089 0.000 0.884 178 A HN 0.088 nan 8.150 nan 0.000 0.467 179 D N -0.500 119.988 120.400 0.145 0.000 2.324 179 D HA 0.104 4.743 4.640 -0.001 0.000 0.212 179 D C -1.855 174.610 176.300 0.274 0.000 0.984 179 D CA 0.086 54.231 54.000 0.242 0.000 0.885 179 D CB -1.406 39.506 40.800 0.186 0.000 0.996 179 D HN 0.202 nan 8.370 nan 0.000 0.505 180 P HA 0.239 nan 4.420 nan 0.000 0.261 180 P C 0.328 177.720 177.300 0.153 0.000 1.183 180 P CA 0.858 64.053 63.100 0.159 0.000 0.761 180 P CB 0.834 32.594 31.700 0.099 0.000 0.785 181 G N 2.296 111.210 108.800 0.190 0.000 2.367 181 G HA2 0.098 4.057 3.960 -0.001 0.000 0.272 181 G HA3 0.098 4.057 3.960 -0.001 0.000 0.272 181 G C -1.871 173.099 174.900 0.117 0.000 1.271 181 G CA -0.684 44.470 45.100 0.090 0.000 0.893 181 G HN 0.336 nan 8.290 nan 0.000 0.485 182 Q N 0.203 119.990 119.800 -0.021 0.000 2.303 182 Q HA 0.500 4.839 4.340 -0.001 0.000 0.257 182 Q C -1.504 174.439 176.000 -0.095 0.000 0.941 182 Q CA -0.091 55.725 55.803 0.021 0.000 0.931 182 Q CB 1.774 30.512 28.738 -0.001 0.000 1.215 182 Q HN 0.464 nan 8.270 nan 0.000 0.437 183 Y N 0.827 121.206 120.300 0.132 0.000 2.352 183 Y HA 0.398 4.947 4.550 -0.001 0.000 0.339 183 Y C 0.428 176.478 175.900 0.250 0.000 0.992 183 Y CA -0.611 57.616 58.100 0.211 0.000 1.100 183 Y CB 1.760 40.361 38.460 0.235 0.000 1.192 183 Y HN 0.327 nan 8.280 nan 0.000 0.458 184 R N 2.205 122.940 120.500 0.390 0.000 2.604 184 R HA 0.681 5.020 4.340 -0.001 0.000 0.287 184 R C -1.294 175.116 176.300 0.184 0.000 0.970 184 R CA -0.665 55.590 56.100 0.258 0.000 0.946 184 R CB 1.081 31.488 30.300 0.177 0.000 1.127 184 R HN 0.911 nan 8.270 nan 0.000 0.473 185 c N 2.511 121.032 118.600 -0.132 0.000 2.316 185 c HA 0.514 5.084 4.570 -0.001 0.000 0.324 185 c C -0.576 173.437 174.090 -0.129 0.000 1.226 185 c CA -1.195 54.817 56.329 -0.529 0.000 1.450 185 c CB 0.169 41.949 42.510 -1.216 0.000 2.123 185 c HN 0.693 nan 8.230 nan 0.000 0.454 186 N N 2.624 121.309 118.700 -0.025 0.000 2.462 186 N HA 0.373 5.112 4.740 -0.001 0.000 0.242 186 N C 0.245 175.661 175.510 -0.156 0.000 1.010 186 N CA 0.148 53.181 53.050 -0.028 0.000 0.939 186 N CB 1.861 40.371 38.487 0.038 0.000 1.127 186 N HN 1.019 nan 8.380 nan 0.000 0.509 187 G N 1.180 109.777 108.800 -0.338 0.000 2.338 187 G HA2 0.353 4.312 3.960 -0.001 0.000 0.298 187 G HA3 0.353 4.312 3.960 -0.001 0.000 0.298 187 G C -0.268 174.309 174.900 -0.539 0.000 1.140 187 G CA -0.076 44.483 45.100 -0.900 0.000 0.860 187 G HN 0.245 nan 8.290 nan 0.000 0.470 188 T N 1.011 115.245 114.554 -0.533 0.000 2.841 188 T HA 0.676 5.025 4.350 -0.001 0.000 0.283 188 T C -0.189 174.351 174.700 -0.267 0.000 1.000 188 T CA -0.328 61.591 62.100 -0.301 0.000 0.977 188 T CB 1.890 70.638 68.868 -0.201 0.000 0.979 188 T HN 0.545 nan 8.240 nan 0.000 0.446 189 S N 0.275 115.870 115.700 -0.174 0.000 2.806 189 S HA 0.472 4.941 4.470 -0.001 0.000 0.306 189 S C 1.353 175.906 174.600 -0.077 0.000 1.167 189 S CA -0.633 57.492 58.200 -0.125 0.000 0.847 189 S CB 1.245 64.377 63.200 -0.112 0.000 1.216 189 S HN 0.604 nan 8.310 nan 0.000 0.532 190 S N 1.298 116.967 115.700 -0.053 0.000 2.419 190 S HA -0.041 4.429 4.470 -0.001 0.000 0.235 190 S C 1.190 175.782 174.600 -0.014 0.000 1.019 190 S CA 0.990 59.174 58.200 -0.028 0.000 0.982 190 S CB -0.163 63.028 63.200 -0.014 0.000 0.789 190 S HN 0.505 nan 8.310 nan 0.000 0.490 191 K N 0.899 121.292 120.400 -0.012 0.000 2.374 191 K HA 0.359 4.678 4.320 -0.001 0.000 0.196 191 K C 1.094 177.693 176.600 -0.002 0.000 1.023 191 K CA 0.469 56.762 56.287 0.011 0.000 1.103 191 K CB 0.615 33.139 32.500 0.040 0.000 0.848 191 K HN 0.421 nan 8.250 nan 0.000 0.528 192 G N 0.867 109.650 108.800 -0.028 0.000 2.288 192 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.227 192 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.227 192 G C -1.479 173.380 174.900 -0.068 0.000 1.339 192 G CA -0.283 44.795 45.100 -0.037 0.000 1.057 192 G HN 0.202 nan 8.290 nan 0.000 0.470 193 S N -0.438 115.220 115.700 -0.070 0.000 2.543 193 S HA 0.695 5.165 4.470 -0.001 0.000 0.274 193 S C -1.746 172.803 174.600 -0.085 0.000 1.149 193 S CA -0.200 57.939 58.200 -0.102 0.000 0.866 193 S CB 2.689 65.827 63.200 -0.102 0.000 1.111 193 S HN 1.090 nan 8.310 nan 0.000 0.457 194 D N -0.125 120.214 120.400 -0.102 0.000 2.493 194 D HA 0.481 5.120 4.640 -0.001 0.000 0.239 194 D C -0.964 175.300 176.300 -0.060 0.000 1.049 194 D CA -0.330 53.630 54.000 -0.067 0.000 1.008 194 D CB 2.059 42.831 40.800 -0.046 0.000 1.398 194 D HN 0.594 nan 8.370 nan 0.000 0.513 195 Q N -0.260 119.520 119.800 -0.034 0.000 2.248 195 Q HA 0.801 5.140 4.340 -0.001 0.000 0.263 195 Q C -1.350 174.651 176.000 0.002 0.000 1.007 195 Q CA -1.164 54.625 55.803 -0.023 0.000 0.877 195 Q CB 2.136 30.859 28.738 -0.025 0.000 1.315 195 Q HN 0.482 nan 8.270 nan 0.000 0.454 196 A N 1.856 124.681 122.820 0.007 0.000 2.517 196 A HA 0.635 4.955 4.320 -0.001 0.000 0.297 196 A C -1.506 176.108 177.584 0.050 0.000 1.050 196 A CA -0.536 51.517 52.037 0.027 0.000 0.694 196 A CB 1.007 20.027 19.000 0.035 0.000 1.277 196 A HN 0.629 nan 8.150 nan 0.000 0.400 197 I N 2.229 122.840 120.570 0.068 0.000 2.406 197 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 197 I C -0.742 175.449 176.117 0.124 0.000 0.999 197 I CA -0.212 61.148 61.300 0.100 0.000 1.124 197 I CB 1.680 39.721 38.000 0.069 0.000 1.289 197 I HN 0.520 nan 8.210 nan 0.000 0.441 198 I N 5.492 126.178 120.570 0.193 0.000 2.378 198 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 198 I C -0.302 175.934 176.117 0.197 0.000 0.992 198 I CA -0.335 61.073 61.300 0.180 0.000 1.154 198 I CB 1.768 39.897 38.000 0.215 0.000 1.315 198 I HN 0.458 nan 8.210 nan 0.000 0.448 199 T N 7.145 121.767 114.554 0.113 0.000 2.767 199 T HA 0.529 4.879 4.350 -0.001 0.000 0.284 199 T C -0.390 174.344 174.700 0.057 0.000 0.973 199 T CA -0.391 61.773 62.100 0.106 0.000 0.996 199 T CB 1.227 70.130 68.868 0.058 0.000 0.927 199 T HN 0.325 nan 8.240 nan 0.000 0.456 200 L N 3.601 124.893 121.223 0.114 0.000 2.329 200 L HA 0.673 5.012 4.340 -0.001 0.000 0.279 200 L C -0.264 176.642 176.870 0.059 0.000 1.014 200 L CA -0.828 54.043 54.840 0.051 0.000 0.814 200 L CB 1.395 43.500 42.059 0.077 0.000 1.257 200 L HN 0.528 nan 8.230 nan 0.000 0.424 201 R N 2.569 123.084 120.500 0.025 0.000 2.807 201 R HA 0.837 5.177 4.340 -0.001 0.000 0.276 201 R C -1.423 174.924 176.300 0.078 0.000 0.979 201 R CA -0.685 55.467 56.100 0.086 0.000 0.928 201 R CB 2.556 32.964 30.300 0.180 0.000 1.191 201 R HN 0.364 nan 8.270 nan 0.000 0.471 202 V N 0.000 119.959 119.914 0.075 0.000 2.409 202 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 202 V CA 0.000 62.330 62.300 0.050 0.000 1.235 202 V CB 0.000 31.846 31.823 0.038 0.000 1.184 202 V HN 0.000 nan 8.190 nan 0.000 0.556