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 1oyj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEEKELVLLD FWVSPFGQRC RIAMAEKGLE FEYREEDLGN KSDLLLRSNP DATA SEQUENCE VHRKIPVLLH AGRPVSESLV ILQYLDDAFP GTPHLLPPAN SGXADAAYAR DATA SEQUENCE ATARFWADYV DRKLYDCGSR LWRLKGEPQA AAGREMAEIL RTLEAELGDR DATA SEQUENCE EFFGGGGGGR LGFVDVALVP FTAWFYSYER CGGFSVEEVA PRLAAWARRC DATA SEQUENCE GRIDSVVKHL PSPEKVYDFV GVLKKKYGV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.053 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 E N 0.099 120.338 120.200 0.065 0.000 3.078 3 E HA 0.574 4.926 4.350 0.003 0.000 0.233 3 E C -0.501 176.164 176.600 0.108 0.000 0.746 3 E CA -0.481 55.962 56.400 0.072 0.000 1.490 3 E CB 0.616 30.353 29.700 0.061 0.000 1.807 3 E HN 0.292 nan 8.360 nan 0.000 0.463 4 E N 0.490 120.768 120.200 0.130 0.000 2.035 4 E HA 0.401 4.753 4.350 0.003 0.000 0.271 4 E C -1.341 175.434 176.600 0.292 0.000 0.953 4 E CA 0.370 56.907 56.400 0.228 0.000 0.777 4 E CB 0.971 30.815 29.700 0.241 0.000 1.104 4 E HN 0.589 nan 8.360 nan 0.000 0.408 5 K N 2.118 122.734 120.400 0.361 0.000 10.326 5 K HA -0.095 4.227 4.320 0.003 0.000 0.930 5 K C -0.657 176.125 176.600 0.303 0.000 2.519 5 K CA -0.043 56.521 56.287 0.461 0.000 1.518 5 K CB -0.893 31.876 32.500 0.449 0.000 1.548 5 K HN 0.409 nan 8.250 nan 0.000 0.425 6 E N 1.689 122.097 120.200 0.347 0.000 2.183 6 E HA 0.550 4.902 4.350 0.003 0.000 0.250 6 E C -1.002 175.774 176.600 0.294 0.000 0.901 6 E CA -0.598 55.944 56.400 0.236 0.000 0.741 6 E CB 0.494 30.295 29.700 0.168 0.000 1.182 6 E HN 0.469 nan 8.360 nan 0.000 0.425 7 L N 3.524 124.894 121.223 0.245 0.000 2.295 7 L HA 0.537 4.878 4.340 0.003 0.000 0.285 7 L C -0.403 176.601 176.870 0.224 0.000 1.035 7 L CA -0.896 54.085 54.840 0.234 0.000 0.806 7 L CB 1.811 43.985 42.059 0.192 0.000 1.214 7 L HN 0.130 nan 8.230 nan 0.000 0.426 8 V N 4.086 124.111 119.914 0.185 0.000 2.709 8 V HA 0.466 4.588 4.120 0.003 0.000 0.308 8 V C -0.876 175.285 176.094 0.112 0.000 1.062 8 V CA -0.597 61.803 62.300 0.165 0.000 0.901 8 V CB 2.578 34.469 31.823 0.113 0.000 1.003 8 V HN 0.455 nan 8.190 nan 0.000 0.425 9 L N 5.364 126.656 121.223 0.114 0.000 2.343 9 L HA 0.604 4.946 4.340 0.003 0.000 0.278 9 L C -0.784 176.033 176.870 -0.090 0.000 0.996 9 L CA -0.026 54.814 54.840 -0.000 0.000 0.831 9 L CB 1.362 43.396 42.059 -0.041 0.000 1.232 9 L HN 0.550 nan 8.230 nan 0.000 0.413 10 L N 4.833 126.006 121.223 -0.083 0.000 2.281 10 L HA 0.523 4.864 4.340 0.003 0.000 0.285 10 L C -0.382 176.414 176.870 -0.123 0.000 1.074 10 L CA -0.120 54.655 54.840 -0.107 0.000 0.817 10 L CB 0.957 42.988 42.059 -0.047 0.000 1.168 10 L HN 0.614 nan 8.230 nan 0.000 0.434 11 D N 1.964 122.250 120.400 -0.189 0.000 2.759 11 D HA 0.483 5.125 4.640 0.003 0.000 0.321 11 D C -1.797 174.575 176.300 0.120 0.000 1.267 11 D CA -0.318 53.639 54.000 -0.071 0.000 0.933 11 D CB 2.412 43.116 40.800 -0.161 0.000 1.431 11 D HN 0.124 nan 8.370 nan 0.000 0.504 12 F N 2.472 122.448 119.950 0.043 0.000 2.557 12 F HA 0.319 4.847 4.527 0.003 0.000 0.316 12 F C 1.061 176.909 175.800 0.080 0.000 1.141 12 F CA -1.081 56.965 58.000 0.077 0.000 0.922 12 F CB 0.906 39.909 39.000 0.004 0.000 1.194 12 F HN 0.534 nan 8.300 nan 0.000 0.443 13 W N 4.868 125.985 121.300 -0.306 0.000 2.304 13 W HA -0.177 4.485 4.660 0.003 0.000 0.315 13 W C 0.832 177.131 176.519 -0.366 0.000 1.233 13 W CA 2.146 59.341 57.345 -0.250 0.000 1.261 13 W CB -1.411 27.884 29.460 -0.275 0.000 1.150 13 W HN 0.411 nan 8.180 nan 0.000 0.494 14 V N 1.977 120.750 119.914 -1.901 0.000 3.573 14 V HA 0.003 4.125 4.120 0.003 0.000 0.270 14 V C 1.292 177.012 176.094 -0.624 0.000 1.221 14 V CA 0.957 62.301 62.300 -1.594 0.000 1.163 14 V CB -0.795 29.424 31.823 -2.675 0.000 0.847 14 V HN 0.200 nan 8.190 nan 0.000 0.468 15 S N 1.700 117.167 115.700 -0.389 0.000 2.515 15 S HA 0.120 4.592 4.470 0.003 0.000 0.285 15 S C -0.779 173.741 174.600 -0.134 0.000 1.265 15 S CA -0.699 57.466 58.200 -0.058 0.000 1.079 15 S CB 0.993 64.265 63.200 0.120 0.000 0.877 15 S HN 0.449 nan 8.310 nan 0.000 0.493 16 P HA -0.067 nan 4.420 nan 0.000 0.219 16 P C 0.972 177.966 177.300 -0.510 0.000 1.150 16 P CA 1.258 63.989 63.100 -0.616 0.000 0.814 16 P CB -0.053 30.831 31.700 -1.360 0.000 0.787 17 F N 0.503 120.345 119.950 -0.180 0.000 2.163 17 F HA 0.040 4.569 4.527 0.003 0.000 0.297 17 F C 2.783 178.527 175.800 -0.092 0.000 1.094 17 F CA 1.364 59.291 58.000 -0.121 0.000 1.290 17 F CB -1.495 37.433 39.000 -0.119 0.000 1.017 17 F HN -0.052 nan 8.300 nan 0.000 0.483 18 G N -0.679 108.184 108.800 0.106 0.000 2.403 18 G HA2 -0.186 3.776 3.960 0.003 0.000 0.216 18 G HA3 -0.186 3.776 3.960 0.003 0.000 0.216 18 G C 1.444 176.335 174.900 -0.016 0.000 1.154 18 G CA 0.348 45.474 45.100 0.043 0.000 0.784 18 G HN 0.310 nan 8.290 nan 0.000 0.538 19 Q N 0.026 119.802 119.800 -0.040 0.000 2.135 19 Q HA -0.085 4.256 4.340 0.003 0.000 0.204 19 Q C 2.756 178.704 176.000 -0.086 0.000 0.981 19 Q CA 1.075 56.838 55.803 -0.066 0.000 0.856 19 Q CB -0.140 28.554 28.738 -0.074 0.000 0.902 19 Q HN 0.435 nan 8.270 nan 0.000 0.425 20 R N -0.223 120.231 120.500 -0.078 0.000 2.112 20 R HA -0.195 4.147 4.340 0.003 0.000 0.242 20 R C 2.428 178.688 176.300 -0.067 0.000 1.137 20 R CA 1.842 57.911 56.100 -0.053 0.000 0.944 20 R CB -0.663 29.625 30.300 -0.020 0.000 0.857 20 R HN 0.341 nan 8.270 nan 0.000 0.435 21 C N -0.085 119.162 119.300 -0.089 0.000 2.457 21 C HA 0.021 4.483 4.460 0.003 0.000 0.278 21 C C 2.514 177.336 174.990 -0.280 0.000 1.309 21 C CA 0.249 59.184 59.018 -0.139 0.000 1.735 21 C CB -0.854 26.800 27.740 -0.144 0.000 1.992 21 C HN 0.446 nan 8.230 nan 0.000 0.493 22 R N 1.055 121.356 120.500 -0.331 0.000 2.083 22 R HA -0.088 4.254 4.340 0.003 0.000 0.237 22 R C 2.012 178.115 176.300 -0.328 0.000 1.137 22 R CA 1.520 57.296 56.100 -0.539 0.000 0.951 22 R CB -0.422 29.396 30.300 -0.803 0.000 0.851 22 R HN 0.501 nan 8.270 nan 0.000 0.434 23 I N 0.613 121.095 120.570 -0.146 0.000 2.226 23 I HA -0.280 3.892 4.170 0.003 0.000 0.245 23 I C 2.607 178.731 176.117 0.013 0.000 1.100 23 I CA 1.314 62.633 61.300 0.031 0.000 1.374 23 I CB -0.381 37.640 38.000 0.035 0.000 1.057 23 I HN 0.239 nan 8.210 nan 0.000 0.413 24 A N 0.442 123.243 122.820 -0.032 0.000 1.902 24 A HA -0.205 4.117 4.320 0.003 0.000 0.217 24 A C 2.366 179.925 177.584 -0.040 0.000 1.181 24 A CA 1.523 53.550 52.037 -0.016 0.000 0.623 24 A CB -0.525 18.477 19.000 0.003 0.000 0.818 24 A HN 0.319 nan 8.150 nan 0.000 0.443 25 M N -0.618 118.927 119.600 -0.092 0.000 2.086 25 M HA -0.147 4.335 4.480 0.003 0.000 0.261 25 M C 2.593 178.916 176.300 0.039 0.000 1.067 25 M CA 1.420 56.673 55.300 -0.078 0.000 1.116 25 M CB -0.476 32.019 32.600 -0.175 0.000 1.348 25 M HN 0.488 nan 8.290 nan 0.000 0.407 26 A N 0.230 123.125 122.820 0.125 0.000 1.892 26 A HA -0.191 4.131 4.320 0.003 0.000 0.218 26 A C 1.997 179.619 177.584 0.063 0.000 1.188 26 A CA 1.685 53.815 52.037 0.155 0.000 0.631 26 A CB -0.688 18.464 19.000 0.253 0.000 0.822 26 A HN 0.418 nan 8.150 nan 0.000 0.447 27 E N -0.034 120.187 120.200 0.036 0.000 2.160 27 E HA -0.166 4.186 4.350 0.003 0.000 0.195 27 E C 1.663 178.252 176.600 -0.018 0.000 0.991 27 E CA 1.330 57.730 56.400 0.000 0.000 0.810 27 E CB -0.210 29.482 29.700 -0.012 0.000 0.742 27 E HN 0.678 nan 8.360 nan 0.000 0.466 28 K N -0.868 119.516 120.400 -0.027 0.000 2.404 28 K HA 0.101 4.422 4.320 0.003 0.000 0.194 28 K C 0.947 177.513 176.600 -0.057 0.000 1.023 28 K CA 0.480 56.736 56.287 -0.052 0.000 1.094 28 K CB 0.556 33.000 32.500 -0.093 0.000 0.841 28 K HN 0.183 nan 8.250 nan 0.000 0.523 29 G N 1.796 110.579 108.800 -0.029 0.000 2.153 29 G HA2 -0.265 3.697 3.960 0.003 0.000 0.252 29 G HA3 -0.265 3.697 3.960 0.003 0.000 0.252 29 G C -0.126 174.750 174.900 -0.039 0.000 0.994 29 G CA -0.085 45.002 45.100 -0.021 0.000 0.698 29 G HN 0.178 nan 8.290 nan 0.000 0.521 30 L N 0.911 122.097 121.223 -0.062 0.000 2.264 30 L HA 0.455 4.797 4.340 0.003 0.000 0.289 30 L C 0.239 177.156 176.870 0.079 0.000 1.044 30 L CA -0.949 53.832 54.840 -0.097 0.000 0.807 30 L CB 1.024 42.895 42.059 -0.313 0.000 1.192 30 L HN 0.027 nan 8.230 nan 0.000 0.425 31 E N 3.855 124.095 120.200 0.067 0.000 2.343 31 E HA 0.482 4.834 4.350 0.003 0.000 0.269 31 E C -0.794 175.913 176.600 0.177 0.000 1.047 31 E CA -0.109 56.334 56.400 0.072 0.000 0.874 31 E CB 1.763 31.462 29.700 -0.002 0.000 1.033 31 E HN 0.358 nan 8.360 nan 0.000 0.409 32 F N -1.806 118.163 119.950 0.030 0.000 2.645 32 F HA 0.418 4.946 4.527 0.003 0.000 0.310 32 F C -0.263 175.588 175.800 0.084 0.000 1.102 32 F CA -1.298 56.732 58.000 0.050 0.000 0.952 32 F CB 1.129 40.154 39.000 0.041 0.000 1.326 32 F HN 0.211 nan 8.300 nan 0.000 0.456 33 E N 1.974 122.292 120.200 0.197 0.000 2.152 33 E HA 0.158 4.510 4.350 0.003 0.000 0.285 33 E C -1.792 174.985 176.600 0.294 0.000 1.043 33 E CA -0.645 55.840 56.400 0.142 0.000 0.839 33 E CB 0.739 30.511 29.700 0.120 0.000 1.069 33 E HN 0.730 nan 8.360 nan 0.000 0.399 34 Y N 5.083 125.459 120.300 0.126 0.000 2.336 34 Y HA 0.255 4.807 4.550 0.003 0.000 0.335 34 Y C -0.545 175.440 175.900 0.142 0.000 1.046 34 Y CA -0.380 57.854 58.100 0.223 0.000 1.198 34 Y CB 0.610 39.183 38.460 0.187 0.000 1.182 34 Y HN 0.435 nan 8.280 nan 0.000 0.502 35 R N 5.020 125.366 120.500 -0.257 0.000 2.360 35 R HA 0.170 4.511 4.340 0.003 0.000 0.318 35 R C -1.076 175.057 176.300 -0.279 0.000 0.950 35 R CA -1.067 54.951 56.100 -0.135 0.000 0.837 35 R CB 1.555 31.828 30.300 -0.045 0.000 1.165 35 R HN 0.631 nan 8.270 nan 0.000 0.458 36 E N 2.853 123.044 120.200 -0.015 0.000 2.257 36 E HA 0.003 4.355 4.350 0.003 0.000 0.278 36 E C -0.539 176.138 176.600 0.127 0.000 1.049 36 E CA 0.227 56.706 56.400 0.131 0.000 0.876 36 E CB 0.636 30.532 29.700 0.327 0.000 1.035 36 E HN 0.242 nan 8.360 nan 0.000 0.419 37 E N 3.139 123.426 120.200 0.145 0.000 2.214 37 E HA 0.123 4.475 4.350 0.003 0.000 0.274 37 E C -0.881 175.806 176.600 0.146 0.000 0.977 37 E CA -0.703 55.763 56.400 0.111 0.000 0.827 37 E CB 1.327 31.058 29.700 0.051 0.000 1.130 37 E HN 0.504 nan 8.360 nan 0.000 0.394 38 D N 2.989 123.441 120.400 0.086 0.000 2.380 38 D HA 0.091 4.733 4.640 0.003 0.000 0.230 38 D C 0.888 177.169 176.300 -0.032 0.000 1.154 38 D CA -0.225 53.810 54.000 0.060 0.000 0.859 38 D CB 0.519 41.364 40.800 0.075 0.000 1.045 38 D HN 0.339 nan 8.370 nan 0.000 0.495 39 L N 2.925 124.052 121.223 -0.159 0.000 2.362 39 L HA 0.035 4.377 4.340 0.003 0.000 0.219 39 L C 2.147 178.972 176.870 -0.075 0.000 1.134 39 L CA 0.915 55.656 54.840 -0.166 0.000 0.807 39 L CB 0.008 41.877 42.059 -0.317 0.000 0.927 39 L HN 0.491 nan 8.230 nan 0.000 0.447 40 G N -0.800 107.976 108.800 -0.041 0.000 2.880 40 G HA2 -0.145 3.817 3.960 0.003 0.000 0.209 40 G HA3 -0.145 3.817 3.960 0.003 0.000 0.209 40 G C 0.480 175.383 174.900 0.005 0.000 1.157 40 G CA 0.021 45.118 45.100 -0.005 0.000 0.779 40 G HN 0.341 nan 8.290 nan 0.000 0.539 41 N N -0.185 118.518 118.700 0.004 0.000 2.673 41 N HA 0.157 4.899 4.740 0.003 0.000 0.265 41 N C -0.489 175.027 175.510 0.010 0.000 1.709 41 N CA -0.422 52.636 53.050 0.012 0.000 0.792 41 N CB 0.231 38.733 38.487 0.025 0.000 1.286 41 N HN -0.016 nan 8.380 nan 0.000 0.506 42 K N 0.375 120.775 120.400 -0.000 0.000 2.485 42 K HA 0.078 4.399 4.320 0.003 0.000 0.277 42 K C 0.458 177.062 176.600 0.005 0.000 0.990 42 K CA 0.104 56.391 56.287 -0.002 0.000 0.994 42 K CB 0.386 32.881 32.500 -0.008 0.000 0.906 42 K HN 0.506 nan 8.250 nan 0.000 0.488 43 S N 0.664 116.369 115.700 0.008 0.000 2.592 43 S HA -0.021 4.450 4.470 0.003 0.000 0.271 43 S C 0.882 175.485 174.600 0.005 0.000 1.326 43 S CA -0.531 57.675 58.200 0.010 0.000 1.024 43 S CB 1.387 64.595 63.200 0.013 0.000 0.921 43 S HN 0.712 nan 8.310 nan 0.000 0.527 44 D N 0.588 120.992 120.400 0.006 0.000 2.158 44 D HA -0.173 4.468 4.640 0.003 0.000 0.197 44 D C 1.588 177.888 176.300 0.001 0.000 0.995 44 D CA 1.584 55.586 54.000 0.003 0.000 0.846 44 D CB -0.265 40.538 40.800 0.004 0.000 0.941 44 D HN 0.523 nan 8.370 nan 0.000 0.456 45 L N -0.170 121.055 121.223 0.003 0.000 2.056 45 L HA -0.015 4.327 4.340 0.003 0.000 0.207 45 L C 2.159 179.028 176.870 -0.002 0.000 1.078 45 L CA 1.363 56.204 54.840 0.002 0.000 0.749 45 L CB -0.846 41.217 42.059 0.007 0.000 0.901 45 L HN 0.225 nan 8.230 nan 0.000 0.433 46 L N -0.603 120.618 121.223 -0.002 0.000 2.017 46 L HA -0.189 4.153 4.340 0.003 0.000 0.208 46 L C 2.258 179.123 176.870 -0.008 0.000 1.073 46 L CA 1.924 56.761 54.840 -0.006 0.000 0.745 46 L CB -0.734 41.322 42.059 -0.006 0.000 0.894 46 L HN 0.307 nan 8.230 nan 0.000 0.432 47 L N -0.821 120.398 121.223 -0.007 0.000 2.131 47 L HA -0.179 4.163 4.340 0.003 0.000 0.210 47 L C 2.773 179.635 176.870 -0.015 0.000 1.092 47 L CA 1.236 56.070 54.840 -0.010 0.000 0.759 47 L CB -0.500 41.554 42.059 -0.009 0.000 0.903 47 L HN 0.276 nan 8.230 nan 0.000 0.435 48 R N -0.899 119.594 120.500 -0.012 0.000 2.119 48 R HA -0.035 4.306 4.340 0.003 0.000 0.222 48 R C 2.438 178.726 176.300 -0.019 0.000 1.088 48 R CA 1.234 57.325 56.100 -0.015 0.000 0.984 48 R CB -0.092 30.202 30.300 -0.011 0.000 0.884 48 R HN 0.245 nan 8.270 nan 0.000 0.447 49 S N 0.653 116.343 115.700 -0.016 0.000 2.414 49 S HA -0.045 4.427 4.470 0.003 0.000 0.227 49 S C 0.831 175.417 174.600 -0.024 0.000 1.022 49 S CA 0.660 58.849 58.200 -0.018 0.000 0.958 49 S CB 0.034 63.226 63.200 -0.013 0.000 0.797 49 S HN 0.196 nan 8.310 nan 0.000 0.493 50 N N 1.021 119.708 118.700 -0.022 0.000 2.813 50 N HA 0.268 5.010 4.740 0.003 0.000 0.282 50 N C -2.460 173.028 175.510 -0.037 0.000 1.748 50 N CA -2.131 50.905 53.050 -0.023 0.000 0.860 50 N CB 1.001 39.489 38.487 0.002 0.000 1.204 50 N HN 0.002 nan 8.380 nan 0.000 0.490 51 P HA -0.052 nan 4.420 nan 0.000 0.223 51 P C 1.249 178.493 177.300 -0.094 0.000 1.151 51 P CA 0.511 63.576 63.100 -0.059 0.000 0.787 51 P CB 0.720 32.388 31.700 -0.054 0.000 0.788 52 V N 0.028 119.845 119.914 -0.162 0.000 2.323 52 V HA -0.153 3.969 4.120 0.003 0.000 0.244 52 V C 2.405 178.308 176.094 -0.319 0.000 1.041 52 V CA 1.816 63.939 62.300 -0.295 0.000 1.025 52 V CB -1.179 30.378 31.823 -0.443 0.000 0.656 52 V HN 0.201 nan 8.190 nan 0.000 0.451 53 H N -0.439 118.604 119.070 -0.046 0.000 2.681 53 H HA 0.304 4.861 4.556 0.003 0.000 0.268 53 H C 1.000 176.299 175.328 -0.049 0.000 0.967 53 H CA 0.164 56.181 56.048 -0.053 0.000 1.233 53 H CB 0.292 30.010 29.762 -0.072 0.000 1.445 53 H HN 0.319 nan 8.280 nan 0.000 0.494 54 R N 0.768 121.303 120.500 0.059 0.000 3.525 54 R HA -0.157 4.185 4.340 0.003 0.000 0.276 54 R C -0.403 175.906 176.300 0.015 0.000 1.116 54 R CA 0.577 56.689 56.100 0.021 0.000 0.745 54 R CB -1.636 28.668 30.300 0.007 0.000 1.185 54 R HN 0.261 nan 8.270 nan 0.000 0.454 55 K N 0.358 120.769 120.400 0.019 0.000 2.281 55 K HA 0.563 4.884 4.320 0.003 0.000 0.242 55 K C 0.144 176.728 176.600 -0.027 0.000 0.971 55 K CA -1.088 55.186 56.287 -0.022 0.000 0.834 55 K CB 1.198 33.653 32.500 -0.075 0.000 1.181 55 K HN 0.058 nan 8.250 nan 0.000 0.435 56 I N -1.270 119.286 120.570 -0.023 0.000 2.793 56 I HA 0.523 4.695 4.170 0.003 0.000 0.313 56 I C -2.501 173.606 176.117 -0.016 0.000 0.998 56 I CA -2.531 58.766 61.300 -0.006 0.000 1.140 56 I CB 0.343 38.362 38.000 0.031 0.000 1.327 56 I HN 0.400 nan 8.210 nan 0.000 0.491 57 P HA 0.372 nan 4.420 nan 0.000 0.281 57 P C -1.134 176.150 177.300 -0.026 0.000 1.249 57 P CA -0.319 62.775 63.100 -0.009 0.000 0.810 57 P CB 1.665 33.364 31.700 -0.003 0.000 1.008 58 V N 2.880 122.776 119.914 -0.030 0.000 2.577 58 V HA 0.280 4.402 4.120 0.003 0.000 0.303 58 V C -0.165 175.912 176.094 -0.028 0.000 1.042 58 V CA -0.732 61.551 62.300 -0.028 0.000 0.872 58 V CB 1.793 33.604 31.823 -0.021 0.000 0.998 58 V HN 0.427 nan 8.190 nan 0.000 0.423 59 L N 6.194 127.402 121.223 -0.025 0.000 2.296 59 L HA 0.674 5.015 4.340 0.003 0.000 0.286 59 L C -0.902 175.981 176.870 0.021 0.000 1.023 59 L CA 0.076 54.914 54.840 -0.004 0.000 0.812 59 L CB 1.241 43.305 42.059 0.008 0.000 1.223 59 L HN 0.572 nan 8.230 nan 0.000 0.421 60 L N 5.558 126.818 121.223 0.062 0.000 2.287 60 L HA 0.458 4.800 4.340 0.003 0.000 0.287 60 L C -0.513 176.475 176.870 0.197 0.000 1.022 60 L CA -0.304 54.590 54.840 0.089 0.000 0.814 60 L CB 1.180 43.278 42.059 0.064 0.000 1.217 60 L HN 0.607 nan 8.230 nan 0.000 0.420 61 H N 4.411 123.531 119.070 0.083 0.000 2.638 61 H HA 0.397 4.954 4.556 0.003 0.000 0.317 61 H C 0.443 175.836 175.328 0.107 0.000 1.006 61 H CA -0.292 55.849 56.048 0.156 0.000 1.222 61 H CB 1.331 31.256 29.762 0.271 0.000 1.419 61 H HN 0.882 nan 8.280 nan 0.000 0.489 62 A N 3.451 126.332 122.820 0.101 0.000 2.640 62 A HA -0.240 4.082 4.320 0.003 0.000 0.300 62 A C 1.652 179.240 177.584 0.007 0.000 1.499 62 A CA 1.493 53.533 52.037 0.005 0.000 0.759 62 A CB -2.120 16.814 19.000 -0.109 0.000 1.048 62 A HN 1.718 nan 8.150 nan 0.000 0.450 63 G N -1.981 106.845 108.800 0.043 0.000 2.179 63 G HA2 -0.299 3.662 3.960 0.003 0.000 0.260 63 G HA3 -0.299 3.662 3.960 0.003 0.000 0.260 63 G C 0.189 175.095 174.900 0.009 0.000 0.977 63 G CA 0.746 45.861 45.100 0.025 0.000 0.641 63 G HN 1.226 nan 8.290 nan 0.000 0.533 64 R N 1.403 121.906 120.500 0.004 0.000 2.255 64 R HA 0.432 4.774 4.340 0.003 0.000 0.326 64 R C -2.467 173.817 176.300 -0.027 0.000 0.986 64 R CA -1.594 54.495 56.100 -0.019 0.000 0.847 64 R CB 1.929 32.208 30.300 -0.036 0.000 1.111 64 R HN 0.209 nan 8.270 nan 0.000 0.452 65 P HA 0.193 nan 4.420 nan 0.000 0.282 65 P C -0.737 176.496 177.300 -0.111 0.000 1.249 65 P CA -0.406 62.660 63.100 -0.056 0.000 0.806 65 P CB 1.446 33.122 31.700 -0.039 0.000 0.984 66 V N 1.961 121.799 119.914 -0.127 0.000 2.524 66 V HA 0.294 4.416 4.120 0.003 0.000 0.297 66 V C 0.100 176.146 176.094 -0.079 0.000 1.035 66 V CA -0.291 61.911 62.300 -0.164 0.000 0.867 66 V CB 1.624 33.255 31.823 -0.321 0.000 1.004 66 V HN 0.554 nan 8.190 nan 0.000 0.426 67 S N 2.987 118.660 115.700 -0.046 0.000 2.718 67 S HA 0.797 5.268 4.470 0.003 0.000 0.300 67 S C -0.860 173.732 174.600 -0.013 0.000 1.117 67 S CA -0.623 57.566 58.200 -0.018 0.000 1.002 67 S CB 1.367 64.576 63.200 0.015 0.000 1.092 67 S HN 0.777 nan 8.310 nan 0.000 0.542 68 E N 0.732 120.909 120.200 -0.038 0.000 7.486 68 E HA -0.117 4.234 4.350 0.003 0.000 0.266 68 E C 0.813 177.399 176.600 -0.024 0.000 0.825 68 E CA 0.595 56.952 56.400 -0.071 0.000 1.529 68 E CB -1.317 28.351 29.700 -0.053 0.000 0.910 68 E HN 0.781 nan 8.360 nan 0.000 0.263 69 S N 2.465 118.147 115.700 -0.029 0.000 2.380 69 S HA -0.212 4.260 4.470 0.003 0.000 0.229 69 S C 1.890 176.535 174.600 0.075 0.000 1.043 69 S CA 1.616 59.841 58.200 0.041 0.000 1.038 69 S CB -0.130 63.137 63.200 0.111 0.000 0.872 69 S HN 0.545 nan 8.310 nan 0.000 0.456 70 L N 0.827 122.096 121.223 0.077 0.000 2.217 70 L HA 0.018 4.360 4.340 0.003 0.000 0.211 70 L C 2.622 179.628 176.870 0.228 0.000 1.107 70 L CA 0.567 55.497 54.840 0.150 0.000 0.783 70 L CB -0.529 41.612 42.059 0.136 0.000 0.919 70 L HN 0.269 nan 8.230 nan 0.000 0.442 71 V N 0.235 120.232 119.914 0.139 0.000 2.307 71 V HA -0.264 3.857 4.120 0.003 0.000 0.245 71 V C 2.306 178.498 176.094 0.163 0.000 1.045 71 V CA 1.665 64.043 62.300 0.130 0.000 1.024 71 V CB -0.213 31.649 31.823 0.065 0.000 0.651 71 V HN 0.287 nan 8.190 nan 0.000 0.449 72 I N -0.358 120.291 120.570 0.131 0.000 2.226 72 I HA -0.257 3.915 4.170 0.003 0.000 0.245 72 I C 2.352 178.602 176.117 0.221 0.000 1.100 72 I CA 1.538 62.934 61.300 0.159 0.000 1.374 72 I CB -0.359 37.686 38.000 0.076 0.000 1.057 72 I HN 0.240 nan 8.210 nan 0.000 0.413 73 L N -0.061 121.289 121.223 0.211 0.000 2.012 73 L HA -0.282 4.060 4.340 0.003 0.000 0.210 73 L C 2.622 179.661 176.870 0.281 0.000 1.073 73 L CA 1.695 56.693 54.840 0.264 0.000 0.748 73 L CB -0.771 41.501 42.059 0.354 0.000 0.891 73 L HN 0.365 nan 8.230 nan 0.000 0.431 74 Q N -1.325 118.640 119.800 0.274 0.000 2.167 74 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 74 Q C 2.080 178.164 176.000 0.141 0.000 0.970 74 Q CA 1.481 57.363 55.803 0.132 0.000 0.855 74 Q CB -0.175 28.606 28.738 0.072 0.000 0.911 74 Q HN 0.457 nan 8.270 nan 0.000 0.438 75 Y N 1.214 121.564 120.300 0.084 0.000 2.181 75 Y HA -0.194 4.358 4.550 0.003 0.000 0.288 75 Y C 1.739 177.710 175.900 0.119 0.000 1.146 75 Y CA 1.265 59.411 58.100 0.078 0.000 1.164 75 Y CB -0.134 38.372 38.460 0.076 0.000 0.982 75 Y HN 0.010 nan 8.280 nan 0.000 0.515 76 L N -0.224 121.080 121.223 0.136 0.000 2.191 76 L HA -0.214 4.128 4.340 0.003 0.000 0.212 76 L C 1.902 178.851 176.870 0.131 0.000 1.103 76 L CA 1.363 56.297 54.840 0.157 0.000 0.769 76 L CB -0.511 41.624 42.059 0.126 0.000 0.908 76 L HN 0.199 nan 8.230 nan 0.000 0.438 77 D N -0.152 120.292 120.400 0.073 0.000 2.103 77 D HA -0.145 4.497 4.640 0.003 0.000 0.199 77 D C 1.840 178.128 176.300 -0.020 0.000 0.978 77 D CA 1.044 55.078 54.000 0.056 0.000 0.829 77 D CB -0.081 40.745 40.800 0.043 0.000 0.981 77 D HN 0.198 nan 8.370 nan 0.000 0.464 78 D N 0.226 120.574 120.400 -0.088 0.000 2.117 78 D HA -0.069 4.572 4.640 0.003 0.000 0.197 78 D C 1.792 177.937 176.300 -0.258 0.000 0.987 78 D CA 1.142 55.062 54.000 -0.134 0.000 0.829 78 D CB -0.177 40.569 40.800 -0.091 0.000 0.961 78 D HN 0.143 nan 8.370 nan 0.000 0.460 79 A N -0.641 121.869 122.820 -0.516 0.000 2.123 79 A HA 0.056 4.378 4.320 0.003 0.000 0.214 79 A C 0.494 177.556 177.584 -0.869 0.000 1.152 79 A CA 0.269 51.827 52.037 -0.797 0.000 0.728 79 A CB -0.126 18.039 19.000 -1.392 0.000 0.814 79 A HN 0.132 nan 8.150 nan 0.000 0.464 80 F N -0.239 119.606 119.950 -0.175 0.000 2.622 80 F HA 0.295 4.824 4.527 0.002 0.000 0.338 80 F C -1.703 174.067 175.800 -0.050 0.000 1.334 80 F CA -1.685 56.260 58.000 -0.092 0.000 1.179 80 F CB 1.502 40.443 39.000 -0.098 0.000 1.471 80 F HN 0.053 nan 8.300 nan 0.000 0.576 81 P HA -0.080 nan 4.420 nan 0.000 0.226 81 P C 1.502 178.846 177.300 0.073 0.000 1.153 81 P CA 1.023 64.151 63.100 0.046 0.000 0.777 81 P CB 0.356 32.057 31.700 0.003 0.000 0.794 82 G N 0.142 108.995 108.800 0.089 0.000 2.712 82 G HA2 -0.043 3.919 3.960 0.003 0.000 0.212 82 G HA3 -0.043 3.919 3.960 0.003 0.000 0.212 82 G C 0.751 175.698 174.900 0.079 0.000 1.142 82 G CA 0.492 45.640 45.100 0.080 0.000 0.789 82 G HN 0.418 nan 8.290 nan 0.000 0.535 83 T N -0.610 113.998 114.554 0.091 0.000 2.899 83 T HA 0.538 4.890 4.350 0.003 0.000 0.284 83 T C -2.776 171.953 174.700 0.048 0.000 1.004 83 T CA -1.911 60.221 62.100 0.053 0.000 1.043 83 T CB 1.854 70.740 68.868 0.031 0.000 1.013 83 T HN -0.159 nan 8.240 nan 0.000 0.518 84 P HA 0.090 nan 4.420 nan 0.000 0.265 84 P C 0.023 177.281 177.300 -0.070 0.000 1.193 84 P CA -0.027 63.029 63.100 -0.073 0.000 0.765 84 P CB 0.055 31.689 31.700 -0.111 0.000 0.823 85 H N 2.179 121.264 119.070 0.024 0.000 2.481 85 H HA 0.261 4.818 4.556 0.003 0.000 0.339 85 H C 0.378 175.732 175.328 0.045 0.000 1.131 85 H CA -0.681 55.385 56.048 0.030 0.000 1.301 85 H CB 1.069 30.843 29.762 0.020 0.000 1.476 85 H HN 0.286 nan 8.280 nan 0.000 0.529 86 L N 1.287 122.615 121.223 0.175 0.000 2.249 86 L HA 0.151 4.493 4.340 0.003 0.000 0.207 86 L C 0.567 177.582 176.870 0.242 0.000 1.090 86 L CA 0.566 55.524 54.840 0.197 0.000 0.802 86 L CB 0.150 42.377 42.059 0.279 0.000 0.947 86 L HN 0.419 nan 8.230 nan 0.000 0.453 87 L N -0.277 121.052 121.223 0.177 0.000 2.342 87 L HA 0.433 4.775 4.340 0.003 0.000 0.271 87 L C -2.386 174.533 176.870 0.082 0.000 1.008 87 L CA -2.088 52.799 54.840 0.080 0.000 0.818 87 L CB 1.676 43.647 42.059 -0.147 0.000 1.296 87 L HN -0.270 nan 8.230 nan 0.000 0.427 88 P HA 0.184 nan 4.420 nan 0.000 0.271 88 P C -2.581 174.577 177.300 -0.238 0.000 1.216 88 P CA -1.455 61.512 63.100 -0.222 0.000 0.771 88 P CB -0.146 31.520 31.700 -0.057 0.000 0.864 89 P HA 0.077 nan 4.420 nan 0.000 0.271 89 P C 0.394 177.628 177.300 -0.109 0.000 1.226 89 P CA 0.190 63.182 63.100 -0.179 0.000 0.765 89 P CB 0.307 31.900 31.700 -0.178 0.000 0.835 90 A N 3.492 126.272 122.820 -0.068 0.000 2.235 90 A HA -0.059 4.263 4.320 0.003 0.000 0.208 90 A C 0.952 178.517 177.584 -0.032 0.000 1.172 90 A CA 0.405 52.420 52.037 -0.037 0.000 0.786 90 A CB -1.017 17.971 19.000 -0.020 0.000 0.804 90 A HN 0.470 nan 8.150 nan 0.000 0.479 91 N N 0.578 119.252 118.700 -0.043 0.000 2.551 91 N HA -0.023 4.719 4.740 0.003 0.000 0.199 91 N C 0.784 176.277 175.510 -0.028 0.000 1.277 91 N CA 0.937 53.968 53.050 -0.033 0.000 0.870 91 N CB 0.019 38.484 38.487 -0.036 0.000 1.028 91 N HN 0.480 nan 8.380 nan 0.000 0.452 92 S N -2.071 113.611 115.700 -0.028 0.000 3.031 92 S HA 0.593 5.065 4.470 0.003 0.000 0.253 92 S C 0.363 174.957 174.600 -0.009 0.000 0.996 92 S CA -0.083 58.105 58.200 -0.019 0.000 1.098 92 S CB 0.226 63.410 63.200 -0.026 0.000 1.042 92 S HN 0.342 nan 8.310 nan 0.000 0.593 96 D N 0.657 121.085 120.400 0.047 0.000 2.325 96 D HA 0.480 5.122 4.640 0.003 0.000 0.234 96 D C 1.511 177.873 176.300 0.104 0.000 1.122 96 D CA 1.018 55.065 54.000 0.078 0.000 0.850 96 D CB 0.187 41.036 40.800 0.083 0.000 0.921 96 D HN 0.603 nan 8.370 nan 0.000 0.513 97 A N 0.595 123.453 122.820 0.064 0.000 1.892 97 A HA -0.177 4.145 4.320 0.003 0.000 0.218 97 A C 2.347 179.965 177.584 0.057 0.000 1.188 97 A CA 2.093 54.157 52.037 0.045 0.000 0.631 97 A CB -0.963 18.041 19.000 0.007 0.000 0.822 97 A HN 0.331 nan 8.150 nan 0.000 0.447 98 A N -1.925 120.935 122.820 0.066 0.000 1.908 98 A HA -0.164 4.158 4.320 0.003 0.000 0.218 98 A C 2.200 179.845 177.584 0.103 0.000 1.181 98 A CA 1.856 53.934 52.037 0.068 0.000 0.627 98 A CB -0.809 18.235 19.000 0.073 0.000 0.818 98 A HN 0.744 nan 8.150 nan 0.000 0.445 99 Y N 0.221 120.536 120.300 0.025 0.000 2.263 99 Y HA 0.053 4.605 4.550 0.003 0.000 0.292 99 Y C 2.661 178.597 175.900 0.059 0.000 1.130 99 Y CA 0.888 59.010 58.100 0.036 0.000 1.179 99 Y CB -0.401 38.077 38.460 0.029 0.000 0.998 99 Y HN 0.313 nan 8.280 nan 0.000 0.532 100 A N 0.467 123.365 122.820 0.129 0.000 1.902 100 A HA -0.189 4.133 4.320 0.003 0.000 0.217 100 A C 2.264 179.873 177.584 0.042 0.000 1.181 100 A CA 1.754 53.845 52.037 0.091 0.000 0.623 100 A CB -0.584 18.490 19.000 0.123 0.000 0.818 100 A HN 0.498 nan 8.150 nan 0.000 0.443 101 R N -0.413 120.099 120.500 0.020 0.000 2.091 101 R HA -0.131 4.211 4.340 0.003 0.000 0.238 101 R C 2.460 178.751 176.300 -0.015 0.000 1.136 101 R CA 1.370 57.464 56.100 -0.011 0.000 0.959 101 R CB -0.503 29.774 30.300 -0.038 0.000 0.856 101 R HN 0.524 nan 8.270 nan 0.000 0.437 102 A N 0.219 123.001 122.820 -0.064 0.000 1.877 102 A HA -0.147 4.175 4.320 0.003 0.000 0.216 102 A C 2.192 179.749 177.584 -0.045 0.000 1.186 102 A CA 1.899 53.889 52.037 -0.079 0.000 0.620 102 A CB -0.852 18.051 19.000 -0.161 0.000 0.822 102 A HN 0.276 nan 8.150 nan 0.000 0.443 103 T N 0.279 114.754 114.554 -0.133 0.000 2.720 103 T HA -0.068 4.284 4.350 0.003 0.000 0.268 103 T C 2.181 177.074 174.700 0.322 0.000 1.037 103 T CA 1.674 63.803 62.100 0.048 0.000 1.144 103 T CB -0.423 68.438 68.868 -0.012 0.000 0.864 103 T HN 0.600 nan 8.240 nan 0.000 0.444 104 A N 1.673 124.653 122.820 0.268 0.000 1.898 104 A HA -0.099 4.223 4.320 0.003 0.000 0.216 104 A C 2.359 180.216 177.584 0.455 0.000 1.181 104 A CA 1.338 53.609 52.037 0.390 0.000 0.620 104 A CB -0.425 18.782 19.000 0.344 0.000 0.819 104 A HN 0.452 nan 8.150 nan 0.000 0.442 105 R N -1.897 118.787 120.500 0.308 0.000 2.092 105 R HA -0.061 4.281 4.340 0.003 0.000 0.231 105 R C 1.995 178.415 176.300 0.199 0.000 1.119 105 R CA 1.407 57.693 56.100 0.310 0.000 0.970 105 R CB -0.537 29.860 30.300 0.162 0.000 0.864 105 R HN 0.580 nan 8.270 nan 0.000 0.440 106 F N 0.155 120.115 119.950 0.016 0.000 2.095 106 F HA -0.243 4.285 4.527 0.003 0.000 0.298 106 F C 1.613 177.296 175.800 -0.194 0.000 1.104 106 F CA 1.551 59.460 58.000 -0.152 0.000 1.232 106 F CB -0.195 38.619 39.000 -0.310 0.000 0.987 106 F HN -0.007 nan 8.300 nan 0.000 0.475 107 W N -0.101 121.298 121.300 0.166 0.000 2.476 107 W HA 0.047 4.708 4.660 0.003 0.000 0.281 107 W C 2.545 179.049 176.519 -0.026 0.000 1.230 107 W CA 1.242 58.623 57.345 0.061 0.000 1.287 107 W CB -0.690 28.830 29.460 0.101 0.000 1.108 107 W HN 0.080 nan 8.180 nan 0.000 0.567 108 A N 0.054 122.971 122.820 0.163 0.000 1.898 108 A HA -0.258 4.064 4.320 0.003 0.000 0.216 108 A C 1.572 179.145 177.584 -0.019 0.000 1.181 108 A CA 2.142 54.175 52.037 -0.006 0.000 0.620 108 A CB -1.093 17.802 19.000 -0.176 0.000 0.819 108 A HN 0.313 nan 8.150 nan 0.000 0.442 109 D N -1.890 118.481 120.400 -0.048 0.000 2.123 109 D HA -0.247 4.395 4.640 0.003 0.000 0.196 109 D C 1.707 177.895 176.300 -0.187 0.000 0.992 109 D CA 1.712 55.632 54.000 -0.134 0.000 0.833 109 D CB -0.289 40.383 40.800 -0.212 0.000 0.954 109 D HN 0.552 nan 8.370 nan 0.000 0.455 110 Y N 0.220 120.290 120.300 -0.384 0.000 2.181 110 Y HA -0.157 4.394 4.550 0.003 0.000 0.288 110 Y C 2.105 177.912 175.900 -0.153 0.000 1.146 110 Y CA 1.403 59.293 58.100 -0.350 0.000 1.164 110 Y CB -0.333 37.889 38.460 -0.397 0.000 0.982 110 Y HN -0.080 nan 8.280 nan 0.000 0.515 111 V N 0.593 120.540 119.914 0.055 0.000 2.287 111 V HA -0.333 3.789 4.120 0.003 0.000 0.248 111 V C 1.952 177.964 176.094 -0.137 0.000 1.053 111 V CA 2.315 64.582 62.300 -0.055 0.000 1.027 111 V CB -0.723 31.103 31.823 0.005 0.000 0.646 111 V HN 0.369 nan 8.190 nan 0.000 0.447 112 D N -0.356 120.007 120.400 -0.062 0.000 2.144 112 D HA -0.126 4.515 4.640 0.003 0.000 0.199 112 D C 2.443 178.696 176.300 -0.078 0.000 0.984 112 D CA 1.108 55.108 54.000 -0.001 0.000 0.834 112 D CB -0.210 40.589 40.800 -0.002 0.000 0.955 112 D HN 0.377 nan 8.370 nan 0.000 0.465 113 R N -0.242 120.142 120.500 -0.194 0.000 2.193 113 R HA 0.061 4.403 4.340 0.003 0.000 0.213 113 R C 1.678 177.812 176.300 -0.278 0.000 1.055 113 R CA 0.729 56.692 56.100 -0.228 0.000 0.995 113 R CB 0.330 30.454 30.300 -0.292 0.000 0.893 113 R HN 0.027 nan 8.270 nan 0.000 0.459 114 K N -0.442 119.729 120.400 -0.382 0.000 2.344 114 K HA 0.149 4.471 4.320 0.003 0.000 0.200 114 K C 1.881 178.287 176.600 -0.323 0.000 1.132 114 K CA 0.126 56.174 56.287 -0.399 0.000 0.935 114 K CB 0.100 32.222 32.500 -0.629 0.000 1.089 114 K HN 0.030 nan 8.250 nan 0.000 0.496 115 L N 0.479 121.470 121.223 -0.386 0.000 2.007 115 L HA -0.134 4.208 4.340 0.003 0.000 0.205 115 L C 2.495 179.146 176.870 -0.364 0.000 1.073 115 L CA 1.780 56.302 54.840 -0.529 0.000 0.744 115 L CB -1.127 40.245 42.059 -1.145 0.000 0.898 115 L HN 0.125 nan 8.230 nan 0.000 0.435 116 Y N 1.336 121.413 120.300 -0.371 0.000 2.097 116 Y HA -0.273 4.279 4.550 0.003 0.000 0.282 116 Y C 2.498 178.357 175.900 -0.069 0.000 1.152 116 Y CA 1.937 59.999 58.100 -0.062 0.000 1.136 116 Y CB -0.229 38.361 38.460 0.217 0.000 0.975 116 Y HN 0.295 nan 8.280 nan 0.000 0.498 117 D N -0.787 119.563 120.400 -0.083 0.000 2.117 117 D HA -0.178 4.464 4.640 0.003 0.000 0.198 117 D C 2.296 178.419 176.300 -0.296 0.000 0.982 117 D CA 1.751 55.626 54.000 -0.209 0.000 0.828 117 D CB -0.599 40.153 40.800 -0.081 0.000 0.967 117 D HN 0.435 nan 8.370 nan 0.000 0.464 118 C N 0.812 119.942 119.300 -0.283 0.000 2.450 118 C HA 0.076 4.537 4.460 0.003 0.000 0.279 118 C C 2.752 177.491 174.990 -0.419 0.000 1.335 118 C CA 0.484 59.316 59.018 -0.311 0.000 1.749 118 C CB -1.060 26.515 27.740 -0.276 0.000 1.963 118 C HN 0.405 nan 8.230 nan 0.000 0.501 119 G N 0.720 109.237 108.800 -0.470 0.000 2.402 119 G HA2 -0.168 3.794 3.960 0.003 0.000 0.216 119 G HA3 -0.168 3.794 3.960 0.003 0.000 0.216 119 G C 1.781 176.096 174.900 -0.976 0.000 1.162 119 G CA 1.159 45.913 45.100 -0.577 0.000 0.777 119 G HN 0.539 nan 8.290 nan 0.000 0.539 120 S N 0.366 115.537 115.700 -0.880 0.000 2.399 120 S HA -0.078 4.394 4.470 0.003 0.000 0.231 120 S C 2.345 176.293 174.600 -1.087 0.000 1.022 120 S CA 0.851 58.355 58.200 -1.159 0.000 0.983 120 S CB -0.176 62.678 63.200 -0.578 0.000 0.803 120 S HN 0.417 nan 8.310 nan 0.000 0.480 121 R N 0.913 121.026 120.500 -0.645 0.000 2.159 121 R HA -0.015 4.327 4.340 0.003 0.000 0.237 121 R C 1.938 177.993 176.300 -0.410 0.000 1.131 121 R CA 0.956 56.806 56.100 -0.416 0.000 0.982 121 R CB -0.557 29.578 30.300 -0.275 0.000 0.868 121 R HN 0.398 nan 8.270 nan 0.000 0.453 122 L N -0.586 120.316 121.223 -0.535 0.000 2.201 122 L HA -0.121 4.221 4.340 0.003 0.000 0.212 122 L C 1.702 178.535 176.870 -0.062 0.000 1.105 122 L CA 1.066 55.768 54.840 -0.231 0.000 0.775 122 L CB -0.287 41.725 42.059 -0.079 0.000 0.913 122 L HN 0.441 nan 8.230 nan 0.000 0.440 123 W N -1.986 119.332 121.300 0.030 0.000 3.103 123 W HA 0.291 4.952 4.660 0.003 0.000 0.325 123 W C 2.008 178.496 176.519 -0.051 0.000 1.170 123 W CA -0.690 56.653 57.345 -0.003 0.000 1.712 123 W CB -0.330 29.125 29.460 -0.007 0.000 1.068 123 W HN -0.248 nan 8.180 nan 0.000 0.592 124 R N 0.684 121.107 120.500 -0.128 0.000 2.173 124 R HA 0.242 4.584 4.340 0.003 0.000 0.208 124 R C 0.642 176.950 176.300 0.013 0.000 1.035 124 R CA 0.424 56.512 56.100 -0.021 0.000 1.004 124 R CB -0.025 30.248 30.300 -0.045 0.000 0.917 124 R HN 0.168 nan 8.270 nan 0.000 0.462 125 L N 0.805 122.014 121.223 -0.024 0.000 2.376 125 L HA 0.403 4.745 4.340 0.003 0.000 0.267 125 L C -0.062 176.821 176.870 0.022 0.000 1.035 125 L CA -0.838 54.000 54.840 -0.004 0.000 0.800 125 L CB 1.269 43.309 42.059 -0.032 0.000 1.290 125 L HN -0.007 nan 8.230 nan 0.000 0.462 126 K N -0.848 119.566 120.400 0.023 0.000 2.399 126 K HA 0.716 5.038 4.320 0.003 0.000 0.260 126 K C 0.197 176.811 176.600 0.024 0.000 1.049 126 K CA -0.389 55.917 56.287 0.031 0.000 0.890 126 K CB 1.248 33.770 32.500 0.035 0.000 1.430 126 K HN 0.614 nan 8.250 nan 0.000 0.459 127 G N 1.301 110.117 108.800 0.027 0.000 2.632 127 G HA2 -0.448 3.514 3.960 0.003 0.000 0.322 127 G HA3 -0.448 3.514 3.960 0.003 0.000 0.322 127 G C 0.880 175.791 174.900 0.019 0.000 1.326 127 G CA 1.188 46.301 45.100 0.022 0.000 0.986 127 G HN 0.900 nan 8.290 nan 0.000 0.541 128 E N 1.655 121.864 120.200 0.014 0.000 2.077 128 E HA -0.007 4.345 4.350 0.003 0.000 0.193 128 E C 0.581 177.183 176.600 0.004 0.000 0.989 128 E CA 2.260 58.666 56.400 0.010 0.000 0.800 128 E CB -1.107 28.597 29.700 0.007 0.000 0.746 128 E HN 0.373 nan 8.360 nan 0.000 0.452 129 P HA -0.169 nan 4.420 nan 0.000 0.216 129 P C 1.174 178.467 177.300 -0.013 0.000 1.150 129 P CA 1.673 64.767 63.100 -0.009 0.000 0.837 129 P CB -0.093 31.601 31.700 -0.010 0.000 0.786 130 Q N -0.346 119.453 119.800 -0.001 0.000 2.050 130 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 130 Q C 2.044 178.055 176.000 0.018 0.000 0.980 130 Q CA 1.919 57.724 55.803 0.004 0.000 0.840 130 Q CB -0.677 28.076 28.738 0.024 0.000 0.898 130 Q HN 0.098 nan 8.270 nan 0.000 0.424 131 A N 0.624 123.459 122.820 0.026 0.000 1.933 131 A HA -0.131 4.190 4.320 0.003 0.000 0.218 131 A C 2.234 179.830 177.584 0.020 0.000 1.175 131 A CA 1.722 53.782 52.037 0.037 0.000 0.628 131 A CB -0.886 18.133 19.000 0.032 0.000 0.814 131 A HN 0.568 nan 8.150 nan 0.000 0.444 132 A N -0.248 122.572 122.820 -0.000 0.000 1.898 132 A HA 0.237 4.559 4.320 0.003 0.000 0.216 132 A C 2.489 180.052 177.584 -0.034 0.000 1.181 132 A CA 1.830 53.857 52.037 -0.018 0.000 0.620 132 A CB -0.969 18.018 19.000 -0.022 0.000 0.819 132 A HN 1.041 nan 8.150 nan 0.000 0.442 133 A N -0.374 122.423 122.820 -0.039 0.000 1.972 133 A HA 0.122 4.444 4.320 0.003 0.000 0.219 133 A C 2.357 179.910 177.584 -0.053 0.000 1.169 133 A CA 1.861 53.856 52.037 -0.070 0.000 0.635 133 A CB -1.303 17.640 19.000 -0.095 0.000 0.810 133 A HN 0.702 nan 8.150 nan 0.000 0.446 134 G N -0.465 108.344 108.800 0.015 0.000 2.418 134 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 134 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 134 G C 1.756 176.636 174.900 -0.033 0.000 1.158 134 G CA 0.864 46.034 45.100 0.116 0.000 0.771 134 G HN 0.573 nan 8.290 nan 0.000 0.545 135 R N 0.269 120.735 120.500 -0.056 0.000 2.120 135 R HA -0.007 4.335 4.340 0.003 0.000 0.234 135 R C 2.471 178.678 176.300 -0.156 0.000 1.123 135 R CA 1.231 57.261 56.100 -0.117 0.000 0.975 135 R CB -0.177 30.084 30.300 -0.065 0.000 0.866 135 R HN 0.463 nan 8.270 nan 0.000 0.446 136 E N 0.184 120.308 120.200 -0.126 0.000 2.107 136 E HA -0.174 4.178 4.350 0.003 0.000 0.191 136 E C 1.872 178.371 176.600 -0.170 0.000 0.982 136 E CA 0.876 57.200 56.400 -0.126 0.000 0.809 136 E CB -0.037 29.598 29.700 -0.109 0.000 0.756 136 E HN 0.110 nan 8.360 nan 0.000 0.459 137 M N 1.442 120.921 119.600 -0.202 0.000 2.086 137 M HA -0.113 4.369 4.480 0.003 0.000 0.261 137 M C 2.154 178.240 176.300 -0.357 0.000 1.067 137 M CA 1.762 56.915 55.300 -0.244 0.000 1.116 137 M CB -0.489 32.005 32.600 -0.176 0.000 1.348 137 M HN 0.043 nan 8.290 nan 0.000 0.407 138 A N -0.765 121.678 122.820 -0.628 0.000 1.908 138 A HA -0.224 4.098 4.320 0.003 0.000 0.218 138 A C 2.104 179.487 177.584 -0.335 0.000 1.181 138 A CA 2.224 53.816 52.037 -0.741 0.000 0.627 138 A CB -0.981 17.519 19.000 -0.834 0.000 0.818 138 A HN 0.611 nan 8.150 nan 0.000 0.445 139 E N 0.058 120.124 120.200 -0.223 0.000 2.106 139 E HA -0.082 4.269 4.350 0.003 0.000 0.192 139 E C 1.716 178.289 176.600 -0.044 0.000 0.984 139 E CA 1.055 57.388 56.400 -0.111 0.000 0.806 139 E CB -0.373 29.280 29.700 -0.077 0.000 0.750 139 E HN 0.631 nan 8.360 nan 0.000 0.458 140 I N 0.218 120.764 120.570 -0.041 0.000 2.208 140 I HA -0.309 3.863 4.170 0.003 0.000 0.245 140 I C 2.126 178.286 176.117 0.072 0.000 1.097 140 I CA 1.056 62.397 61.300 0.068 0.000 1.363 140 I CB -0.222 37.770 38.000 -0.012 0.000 1.051 140 I HN 0.190 nan 8.210 nan 0.000 0.413 141 L N -0.201 121.003 121.223 -0.031 0.000 2.093 141 L HA -0.168 4.174 4.340 0.003 0.000 0.208 141 L C 2.660 179.518 176.870 -0.021 0.000 1.085 141 L CA 1.176 55.999 54.840 -0.028 0.000 0.755 141 L CB -0.582 41.409 42.059 -0.112 0.000 0.904 141 L HN 0.167 nan 8.230 nan 0.000 0.435 142 R N -0.629 119.843 120.500 -0.046 0.000 2.115 142 R HA -0.096 4.246 4.340 0.003 0.000 0.230 142 R C 2.296 178.584 176.300 -0.020 0.000 1.111 142 R CA 1.641 57.719 56.100 -0.037 0.000 0.976 142 R CB -0.384 29.887 30.300 -0.049 0.000 0.870 142 R HN 0.306 nan 8.270 nan 0.000 0.445 143 T N 1.449 116.012 114.554 0.014 0.000 2.777 143 T HA -0.066 4.286 4.350 0.003 0.000 0.266 143 T C 1.843 176.492 174.700 -0.085 0.000 1.040 143 T CA 0.946 63.060 62.100 0.025 0.000 1.141 143 T CB -0.085 68.862 68.868 0.131 0.000 0.868 143 T HN 0.110 nan 8.240 nan 0.000 0.444 144 L N 0.730 121.923 121.223 -0.049 0.000 2.017 144 L HA -0.091 4.251 4.340 0.003 0.000 0.208 144 L C 2.814 179.639 176.870 -0.075 0.000 1.073 144 L CA 1.430 56.207 54.840 -0.105 0.000 0.745 144 L CB -0.492 41.577 42.059 0.017 0.000 0.894 144 L HN 0.305 nan 8.230 nan 0.000 0.432 145 E N 0.320 120.491 120.200 -0.049 0.000 2.058 145 E HA -0.289 4.063 4.350 0.003 0.000 0.194 145 E C 2.224 178.739 176.600 -0.142 0.000 0.997 145 E CA 1.344 57.695 56.400 -0.082 0.000 0.801 145 E CB -0.030 29.646 29.700 -0.039 0.000 0.746 145 E HN 0.474 nan 8.360 nan 0.000 0.450 146 A N 1.060 123.807 122.820 -0.122 0.000 1.908 146 A HA -0.262 4.060 4.320 0.003 0.000 0.218 146 A C 2.016 179.486 177.584 -0.190 0.000 1.181 146 A CA 2.022 53.987 52.037 -0.121 0.000 0.627 146 A CB -0.596 18.363 19.000 -0.067 0.000 0.818 146 A HN 0.327 nan 8.150 nan 0.000 0.445 147 E N -0.370 119.638 120.200 -0.322 0.000 2.107 147 E HA -0.129 4.223 4.350 0.003 0.000 0.191 147 E C 1.739 178.112 176.600 -0.379 0.000 0.982 147 E CA 1.094 57.217 56.400 -0.461 0.000 0.809 147 E CB -0.436 28.566 29.700 -1.163 0.000 0.756 147 E HN 0.382 nan 8.360 nan 0.000 0.459 148 L N -0.176 120.778 121.223 -0.448 0.000 2.079 148 L HA 0.050 4.391 4.340 0.003 0.000 0.210 148 L C 1.546 178.185 176.870 -0.384 0.000 1.081 148 L CA 2.013 56.434 54.840 -0.698 0.000 0.752 148 L CB -0.955 40.526 42.059 -0.963 0.000 0.896 148 L HN 0.362 nan 8.230 nan 0.000 0.433 149 G N -0.658 107.985 108.800 -0.261 0.000 2.622 149 G HA2 -0.511 3.451 3.960 0.003 0.000 0.307 149 G HA3 -0.511 3.451 3.960 0.003 0.000 0.307 149 G C 0.577 175.388 174.900 -0.149 0.000 1.226 149 G CA 0.624 45.626 45.100 -0.163 0.000 0.997 149 G HN 0.435 nan 8.290 nan 0.000 0.551 150 D N 1.113 121.444 120.400 -0.115 0.000 2.395 150 D HA 0.213 4.855 4.640 0.003 0.000 0.213 150 D C 1.306 177.548 176.300 -0.096 0.000 1.110 150 D CA -0.013 53.933 54.000 -0.090 0.000 0.835 150 D CB 0.067 40.832 40.800 -0.058 0.000 0.965 150 D HN 0.516 nan 8.370 nan 0.000 0.505 151 R N 0.339 120.759 120.500 -0.133 0.000 2.615 151 R HA 0.216 4.558 4.340 0.003 0.000 0.270 151 R C 1.218 177.431 176.300 -0.146 0.000 1.081 151 R CA -0.266 55.766 56.100 -0.112 0.000 1.154 151 R CB 0.888 31.120 30.300 -0.112 0.000 1.063 151 R HN 0.120 nan 8.270 nan 0.000 0.519 152 E N 0.758 120.885 120.200 -0.121 0.000 2.076 152 E HA -0.039 4.313 4.350 0.003 0.000 0.190 152 E C -0.458 175.874 176.600 -0.448 0.000 0.979 152 E CA 0.941 57.175 56.400 -0.276 0.000 0.807 152 E CB 0.314 29.869 29.700 -0.243 0.000 0.761 152 E HN 0.297 nan 8.360 nan 0.000 0.454 153 F N -1.938 118.063 119.950 0.085 0.000 2.603 153 F HA 0.273 4.801 4.527 0.003 0.000 0.317 153 F C 0.325 176.108 175.800 -0.028 0.000 1.066 153 F CA -1.013 57.088 58.000 0.168 0.000 0.941 153 F CB 0.846 39.985 39.000 0.231 0.000 1.291 153 F HN -0.153 nan 8.300 nan 0.000 0.472 154 F N 1.037 121.136 119.950 0.249 0.000 2.134 154 F HA 0.013 4.542 4.527 0.003 0.000 0.299 154 F C 1.953 177.835 175.800 0.137 0.000 1.097 154 F CA 1.049 59.083 58.000 0.056 0.000 1.264 154 F CB -0.745 38.233 39.000 -0.037 0.000 1.001 154 F HN 0.516 nan 8.300 nan 0.000 0.479 155 G N -0.199 108.830 108.800 0.383 0.000 2.474 155 G HA2 0.328 4.290 3.960 0.003 0.000 0.233 155 G HA3 0.328 4.290 3.960 0.003 0.000 0.233 155 G C 0.254 175.282 174.900 0.213 0.000 1.278 155 G CA 0.130 45.395 45.100 0.276 0.000 0.861 155 G HN 0.431 nan 8.290 nan 0.000 0.567 156 G N 0.382 109.290 108.800 0.179 0.000 3.378 156 G HA2 0.714 4.676 3.960 0.003 0.000 0.332 156 G HA3 0.714 4.676 3.960 0.003 0.000 0.332 156 G C 0.146 175.123 174.900 0.129 0.000 1.490 156 G CA 0.473 45.658 45.100 0.141 0.000 1.068 156 G HN 1.411 nan 8.290 nan 0.000 0.492 157 G N -0.053 108.821 108.800 0.124 0.000 2.399 157 G HA2 0.515 4.477 3.960 0.003 0.000 0.256 157 G HA3 0.515 4.477 3.960 0.003 0.000 0.256 157 G C 0.732 175.704 174.900 0.120 0.000 1.236 157 G CA 0.783 45.964 45.100 0.134 0.000 0.914 157 G HN 1.759 nan 8.290 nan 0.000 0.482 158 G N -0.810 108.067 108.800 0.127 0.000 2.200 158 G HA2 0.050 4.012 3.960 0.003 0.000 0.267 158 G HA3 0.050 4.012 3.960 0.003 0.000 0.267 158 G C 1.504 176.467 174.900 0.105 0.000 0.993 158 G CA 1.809 46.976 45.100 0.111 0.000 0.701 158 G HN 2.018 nan 8.290 nan 0.000 0.524 159 G N -0.402 108.462 108.800 0.108 0.000 2.511 159 G HA2 0.432 4.393 3.960 0.003 0.000 0.217 159 G HA3 0.432 4.393 3.960 0.003 0.000 0.217 159 G C 1.794 176.721 174.900 0.046 0.000 1.133 159 G CA 1.514 46.648 45.100 0.057 0.000 0.792 159 G HN 1.960 nan 8.290 nan 0.000 0.539 160 G N -0.004 108.878 108.800 0.136 0.000 2.166 160 G HA2 -0.296 3.665 3.960 0.003 0.000 0.260 160 G HA3 -0.296 3.665 3.960 0.003 0.000 0.260 160 G C 0.435 175.330 174.900 -0.008 0.000 0.986 160 G CA 1.014 46.241 45.100 0.211 0.000 0.683 160 G HN 1.035 nan 8.290 nan 0.000 0.527 161 R N -1.378 118.889 120.500 -0.388 0.000 2.831 161 R HA 0.746 5.088 4.340 0.003 0.000 0.266 161 R C -0.203 175.532 176.300 -0.940 0.000 1.051 161 R CA -1.343 54.376 56.100 -0.637 0.000 0.943 161 R CB 0.808 30.941 30.300 -0.278 0.000 1.228 161 R HN 0.146 nan 8.270 nan 0.000 0.467 162 L N 1.539 122.377 121.223 -0.642 0.000 2.499 162 L HA 0.248 4.590 4.340 0.003 0.000 0.273 162 L C 0.900 177.694 176.870 -0.127 0.000 1.195 162 L CA 0.369 55.002 54.840 -0.346 0.000 0.882 162 L CB 0.401 42.397 42.059 -0.106 0.000 1.133 162 L HN 0.862 nan 8.230 nan 0.000 0.483 163 G N 1.177 109.998 108.800 0.036 0.000 2.552 163 G HA2 0.243 4.204 3.960 0.003 0.000 0.318 163 G HA3 0.243 4.204 3.960 0.003 0.000 0.318 163 G C 0.287 175.341 174.900 0.258 0.000 1.240 163 G CA -0.544 44.652 45.100 0.160 0.000 1.002 163 G HN 0.552 nan 8.290 nan 0.000 0.493 164 F N 0.021 120.048 119.950 0.128 0.000 2.063 164 F HA -0.222 4.307 4.527 0.003 0.000 0.298 164 F C 2.691 178.576 175.800 0.142 0.000 1.105 164 F CA 2.234 60.311 58.000 0.128 0.000 1.215 164 F CB -0.306 38.771 39.000 0.128 0.000 0.972 164 F HN 0.047 nan 8.300 nan 0.000 0.483 165 V N 0.340 120.373 119.914 0.198 0.000 2.427 165 V HA -0.268 3.854 4.120 0.003 0.000 0.248 165 V C 2.161 178.276 176.094 0.035 0.000 1.051 165 V CA 2.049 64.355 62.300 0.011 0.000 1.048 165 V CB -0.744 31.104 31.823 0.042 0.000 0.666 165 V HN 0.335 nan 8.190 nan 0.000 0.456 166 D N 0.379 120.946 120.400 0.278 0.000 2.104 166 D HA -0.159 4.482 4.640 0.003 0.000 0.194 166 D C 2.208 178.723 176.300 0.358 0.000 0.994 166 D CA 1.661 55.981 54.000 0.533 0.000 0.830 166 D CB -0.165 41.023 40.800 0.647 0.000 0.959 166 D HN 0.361 nan 8.370 nan 0.000 0.452 167 V N 1.834 121.859 119.914 0.185 0.000 2.343 167 V HA -0.235 3.887 4.120 0.003 0.000 0.247 167 V C 2.647 178.766 176.094 0.042 0.000 1.051 167 V CA 1.761 64.118 62.300 0.095 0.000 1.036 167 V CB -0.789 31.071 31.823 0.061 0.000 0.654 167 V HN 0.177 nan 8.190 nan 0.000 0.451 168 A N -0.444 122.346 122.820 -0.050 0.000 1.940 168 A HA -0.186 4.136 4.320 0.003 0.000 0.219 168 A C 2.127 179.784 177.584 0.121 0.000 1.176 168 A CA 2.177 54.183 52.037 -0.052 0.000 0.631 168 A CB -0.413 18.467 19.000 -0.201 0.000 0.814 168 A HN 0.462 nan 8.150 nan 0.000 0.446 169 L N -1.274 120.053 121.223 0.173 0.000 2.354 169 L HA 0.154 4.496 4.340 0.003 0.000 0.212 169 L C 2.206 179.353 176.870 0.463 0.000 1.091 169 L CA 1.237 56.276 54.840 0.332 0.000 0.828 169 L CB -0.224 41.922 42.059 0.146 0.000 0.973 169 L HN 0.119 nan 8.230 nan 0.000 0.461 170 V N 1.366 121.513 119.914 0.388 0.000 2.392 170 V HA -0.141 3.981 4.120 0.003 0.000 0.249 170 V C -0.456 175.658 176.094 0.033 0.000 1.059 170 V CA 1.980 64.410 62.300 0.217 0.000 1.051 170 V CB -0.929 30.940 31.823 0.077 0.000 0.658 170 V HN 0.350 nan 8.190 nan 0.000 0.455 171 P HA -0.123 nan 4.420 nan 0.000 0.219 171 P C 1.302 178.490 177.300 -0.187 0.000 1.146 171 P CA 1.552 64.538 63.100 -0.190 0.000 0.808 171 P CB -0.186 31.298 31.700 -0.361 0.000 0.779 172 F N -0.428 119.538 119.950 0.026 0.000 2.502 172 F HA -0.095 4.434 4.527 0.003 0.000 0.298 172 F C 2.271 177.992 175.800 -0.132 0.000 1.111 172 F CA 1.393 59.435 58.000 0.070 0.000 1.445 172 F CB -1.488 37.608 39.000 0.160 0.000 1.081 172 F HN -0.010 nan 8.300 nan 0.000 0.558 173 T N -2.079 112.287 114.554 -0.312 0.000 2.881 173 T HA -0.172 4.180 4.350 0.003 0.000 0.270 173 T C 2.048 176.494 174.700 -0.423 0.000 1.068 173 T CA 0.977 62.505 62.100 -0.953 0.000 1.131 173 T CB -0.524 67.990 68.868 -0.588 0.000 0.871 173 T HN 0.229 nan 8.240 nan 0.000 0.479 174 A N -0.026 122.722 122.820 -0.120 0.000 2.168 174 A HA 0.192 4.514 4.320 0.003 0.000 0.215 174 A C 1.581 179.104 177.584 -0.101 0.000 1.152 174 A CA 0.427 52.409 52.037 -0.092 0.000 0.716 174 A CB -0.911 18.018 19.000 -0.117 0.000 0.794 174 A HN 0.755 nan 8.150 nan 0.000 0.465 175 W N -2.326 118.884 121.300 -0.150 0.000 3.278 175 W HA 0.311 4.972 4.660 0.003 0.000 0.308 175 W C 1.189 177.493 176.519 -0.357 0.000 1.253 175 W CA -0.762 56.459 57.345 -0.207 0.000 1.759 175 W CB -0.397 28.967 29.460 -0.160 0.000 1.093 175 W HN 0.228 nan 8.180 nan 0.000 0.648 176 F N -0.295 119.602 119.950 -0.088 0.000 2.126 176 F HA -0.245 4.284 4.527 0.003 0.000 0.299 176 F C 2.271 178.073 175.800 0.003 0.000 1.096 176 F CA 0.685 58.672 58.000 -0.022 0.000 1.255 176 F CB -1.726 37.381 39.000 0.179 0.000 0.997 176 F HN 0.006 nan 8.300 nan 0.000 0.479 177 Y N 0.742 121.094 120.300 0.086 0.000 2.145 177 Y HA -0.250 4.301 4.550 0.003 0.000 0.286 177 Y C 2.569 178.413 175.900 -0.094 0.000 1.145 177 Y CA 1.901 59.975 58.100 -0.044 0.000 1.148 177 Y CB -0.691 37.707 38.460 -0.104 0.000 0.981 177 Y HN -0.069 nan 8.280 nan 0.000 0.507 178 S N -0.351 115.299 115.700 -0.084 0.000 2.382 178 S HA -0.182 4.289 4.470 0.003 0.000 0.228 178 S C 1.680 176.417 174.600 0.230 0.000 1.027 178 S CA 1.328 59.546 58.200 0.029 0.000 0.991 178 S CB -0.617 62.716 63.200 0.221 0.000 0.823 178 S HN 0.526 nan 8.310 nan 0.000 0.469 179 Y N 2.023 122.465 120.300 0.236 0.000 2.181 179 Y HA -0.043 4.509 4.550 0.003 0.000 0.288 179 Y C 2.329 178.057 175.900 -0.286 0.000 1.146 179 Y CA 0.171 58.367 58.100 0.160 0.000 1.164 179 Y CB -1.092 37.536 38.460 0.280 0.000 0.982 179 Y HN 0.376 nan 8.280 nan 0.000 0.515 180 E N -0.159 119.847 120.200 -0.323 0.000 2.058 180 E HA -0.200 4.152 4.350 0.003 0.000 0.194 180 E C 2.342 178.666 176.600 -0.460 0.000 0.997 180 E CA 1.188 57.205 56.400 -0.639 0.000 0.801 180 E CB -0.141 29.305 29.700 -0.423 0.000 0.746 180 E HN 0.390 nan 8.360 nan 0.000 0.450 181 R N -0.067 120.169 120.500 -0.441 0.000 2.090 181 R HA -0.025 4.316 4.340 0.003 0.000 0.228 181 R C 2.398 178.638 176.300 -0.100 0.000 1.110 181 R CA 1.077 56.970 56.100 -0.346 0.000 0.973 181 R CB -0.274 29.657 30.300 -0.614 0.000 0.869 181 R HN 0.293 nan 8.270 nan 0.000 0.440 182 C N -0.974 118.336 119.300 0.017 0.000 2.485 182 C HA 0.109 4.571 4.460 0.003 0.000 0.278 182 C C 2.515 177.558 174.990 0.087 0.000 1.356 182 C CA 0.514 59.610 59.018 0.130 0.000 1.747 182 C CB -0.794 27.125 27.740 0.298 0.000 2.001 182 C HN 0.630 nan 8.230 nan 0.000 0.501 183 G N -0.671 108.161 108.800 0.054 0.000 2.777 183 G HA2 0.378 4.340 3.960 0.003 0.000 0.211 183 G HA3 0.378 4.340 3.960 0.003 0.000 0.211 183 G C 1.166 176.167 174.900 0.168 0.000 1.149 183 G CA 0.875 46.064 45.100 0.149 0.000 0.785 183 G HN 0.950 nan 8.290 nan 0.000 0.536 184 G N -0.515 108.285 108.800 0.000 0.000 2.212 184 G HA2 -0.062 3.900 3.960 0.003 0.000 0.255 184 G HA3 -0.062 3.900 3.960 0.003 0.000 0.255 184 G C 0.028 174.997 174.900 0.116 0.000 1.062 184 G CA 0.375 45.494 45.100 0.031 0.000 0.815 184 G HN 1.291 nan 8.290 nan 0.000 0.497 185 F N -1.894 118.066 119.950 0.016 0.000 2.726 185 F HA 0.894 5.423 4.527 0.003 0.000 0.324 185 F C -0.223 175.590 175.800 0.022 0.000 1.140 185 F CA -1.330 56.679 58.000 0.014 0.000 0.964 185 F CB 1.251 40.256 39.000 0.008 0.000 1.399 185 F HN 0.543 nan 8.300 nan 0.000 0.491 186 S N 0.451 116.281 115.700 0.218 0.000 2.519 186 S HA 0.499 4.971 4.470 0.003 0.000 0.309 186 S C 0.220 174.999 174.600 0.297 0.000 1.100 186 S CA -0.504 57.776 58.200 0.133 0.000 1.059 186 S CB 1.475 64.733 63.200 0.096 0.000 1.008 186 S HN 0.692 nan 8.310 nan 0.000 0.478 187 V N 4.727 124.789 119.914 0.246 0.000 2.407 187 V HA -0.128 3.994 4.120 0.003 0.000 0.248 187 V C 2.595 178.784 176.094 0.159 0.000 1.055 187 V CA 2.391 64.825 62.300 0.223 0.000 1.049 187 V CB -0.961 30.946 31.823 0.139 0.000 0.662 187 V HN 1.015 nan 8.190 nan 0.000 0.455 188 E N 0.322 120.610 120.200 0.146 0.000 2.058 188 E HA -0.329 4.023 4.350 0.003 0.000 0.194 188 E C 2.188 178.844 176.600 0.093 0.000 0.997 188 E CA 1.926 58.394 56.400 0.114 0.000 0.801 188 E CB -0.086 29.673 29.700 0.098 0.000 0.746 188 E HN 0.716 nan 8.360 nan 0.000 0.450 189 E N -0.221 120.039 120.200 0.099 0.000 2.047 189 E HA -0.138 4.213 4.350 0.003 0.000 0.191 189 E C 1.963 178.602 176.600 0.064 0.000 0.987 189 E CA 1.483 57.931 56.400 0.078 0.000 0.799 189 E CB -0.216 29.536 29.700 0.086 0.000 0.752 189 E HN 0.167 nan 8.360 nan 0.000 0.449 190 V N -0.145 119.818 119.914 0.081 0.000 2.488 190 V HA 0.119 4.241 4.120 0.003 0.000 0.246 190 V C 1.065 177.162 176.094 0.005 0.000 1.046 190 V CA 1.386 63.698 62.300 0.021 0.000 1.053 190 V CB 0.038 31.846 31.823 -0.025 0.000 0.679 190 V HN 0.429 nan 8.190 nan 0.000 0.458 191 A N -0.611 122.229 122.820 0.034 0.000 3.409 191 A HA 0.511 4.832 4.320 0.003 0.000 0.282 191 A C -1.664 175.959 177.584 0.064 0.000 1.064 191 A CA -0.601 51.453 52.037 0.029 0.000 0.889 191 A CB 0.316 19.323 19.000 0.012 0.000 1.251 191 A HN 0.263 nan 8.150 nan 0.000 0.538 192 P HA -0.216 nan 4.420 nan 0.000 0.216 192 P C 1.360 178.706 177.300 0.078 0.000 1.150 192 P CA 1.250 64.391 63.100 0.069 0.000 0.843 192 P CB 0.162 31.889 31.700 0.045 0.000 0.787 193 R N -1.228 119.304 120.500 0.053 0.000 2.148 193 R HA -0.014 4.328 4.340 0.003 0.000 0.223 193 R C 2.310 178.676 176.300 0.111 0.000 1.088 193 R CA 0.501 56.629 56.100 0.047 0.000 0.985 193 R CB -0.805 29.487 30.300 -0.014 0.000 0.880 193 R HN 0.157 nan 8.270 nan 0.000 0.451 194 L N 0.375 121.684 121.223 0.143 0.000 2.109 194 L HA 0.028 4.370 4.340 0.003 0.000 0.207 194 L C 2.174 179.321 176.870 0.461 0.000 1.086 194 L CA 1.512 56.526 54.840 0.290 0.000 0.760 194 L CB -0.416 41.788 42.059 0.241 0.000 0.910 194 L HN 0.071 nan 8.230 nan 0.000 0.437 195 A N -0.485 122.528 122.820 0.322 0.000 1.933 195 A HA -0.121 4.200 4.320 0.003 0.000 0.218 195 A C 2.430 180.156 177.584 0.237 0.000 1.175 195 A CA 1.723 53.950 52.037 0.316 0.000 0.628 195 A CB -1.040 18.090 19.000 0.216 0.000 0.814 195 A HN 0.525 nan 8.150 nan 0.000 0.444 196 A N -1.484 121.445 122.820 0.182 0.000 1.898 196 A HA -0.120 4.201 4.320 0.003 0.000 0.216 196 A C 1.992 179.647 177.584 0.120 0.000 1.181 196 A CA 1.476 53.579 52.037 0.110 0.000 0.620 196 A CB -0.922 18.119 19.000 0.069 0.000 0.819 196 A HN 0.891 nan 8.150 nan 0.000 0.442 197 W N 0.887 122.191 121.300 0.007 0.000 2.338 197 W HA -0.155 4.506 4.660 0.003 0.000 0.304 197 W C 2.295 178.855 176.519 0.069 0.000 1.212 197 W CA 2.295 59.634 57.345 -0.009 0.000 1.264 197 W CB -0.173 29.292 29.460 0.009 0.000 1.142 197 W HN 0.336 nan 8.180 nan 0.000 0.512 198 A N 0.785 123.682 122.820 0.127 0.000 1.933 198 A HA -0.168 4.154 4.320 0.003 0.000 0.218 198 A C 2.037 179.506 177.584 -0.192 0.000 1.175 198 A CA 1.771 53.704 52.037 -0.173 0.000 0.628 198 A CB -0.731 18.359 19.000 0.149 0.000 0.814 198 A HN 0.429 nan 8.150 nan 0.000 0.444 199 R N -1.055 119.405 120.500 -0.067 0.000 2.075 199 R HA -0.090 4.251 4.340 0.003 0.000 0.232 199 R C 2.531 178.762 176.300 -0.116 0.000 1.126 199 R CA 1.419 57.478 56.100 -0.069 0.000 0.963 199 R CB -0.297 29.992 30.300 -0.018 0.000 0.858 199 R HN 0.615 nan 8.270 nan 0.000 0.435 200 R N 0.582 120.992 120.500 -0.150 0.000 2.070 200 R HA -0.161 4.181 4.340 0.003 0.000 0.233 200 R C 2.177 178.382 176.300 -0.158 0.000 1.137 200 R CA 2.027 58.031 56.100 -0.160 0.000 0.945 200 R CB -0.479 29.678 30.300 -0.238 0.000 0.845 200 R HN 0.230 nan 8.270 nan 0.000 0.430 201 C N 0.097 119.215 119.300 -0.304 0.000 2.413 201 C HA -0.049 4.412 4.460 0.003 0.000 0.277 201 C C 2.635 177.529 174.990 -0.161 0.000 1.265 201 C CA 1.017 59.888 59.018 -0.245 0.000 1.752 201 C CB -1.419 25.994 27.740 -0.544 0.000 1.998 201 C HN 0.817 nan 8.230 nan 0.000 0.489 202 G N -0.449 108.246 108.800 -0.175 0.000 2.559 202 G HA2 -0.132 3.830 3.960 0.003 0.000 0.216 202 G HA3 -0.132 3.830 3.960 0.003 0.000 0.216 202 G C 1.705 176.555 174.900 -0.084 0.000 1.126 202 G CA 0.259 45.283 45.100 -0.125 0.000 0.778 202 G HN 0.452 nan 8.290 nan 0.000 0.543 203 R N -0.365 120.094 120.500 -0.068 0.000 2.312 203 R HA 0.283 4.624 4.340 0.003 0.000 0.205 203 R C 0.622 176.904 176.300 -0.029 0.000 0.904 203 R CA -0.279 55.795 56.100 -0.045 0.000 1.052 203 R CB 0.061 30.340 30.300 -0.035 0.000 1.014 203 R HN 0.336 nan 8.270 nan 0.000 0.503 204 I N 1.787 122.342 120.570 -0.024 0.000 2.441 204 I HA -0.043 4.128 4.170 0.003 0.000 0.287 204 I C 1.032 177.135 176.117 -0.024 0.000 1.049 204 I CA -0.154 61.141 61.300 -0.008 0.000 1.381 204 I CB 1.046 39.053 38.000 0.013 0.000 1.409 204 I HN -0.146 nan 8.210 nan 0.000 0.523 205 D N 2.592 122.978 120.400 -0.023 0.000 2.123 205 D HA -0.184 4.458 4.640 0.003 0.000 0.196 205 D C 2.190 178.467 176.300 -0.038 0.000 0.992 205 D CA 1.924 55.901 54.000 -0.037 0.000 0.833 205 D CB -0.092 40.688 40.800 -0.034 0.000 0.954 205 D HN 0.681 nan 8.370 nan 0.000 0.455 206 S N 0.001 115.700 115.700 -0.003 0.000 2.383 206 S HA -0.138 4.333 4.470 0.003 0.000 0.229 206 S C 2.222 176.853 174.600 0.053 0.000 1.030 206 S CA 1.140 59.370 58.200 0.051 0.000 1.002 206 S CB -0.681 62.565 63.200 0.077 0.000 0.829 206 S HN 0.125 nan 8.310 nan 0.000 0.467 207 V N 1.480 121.400 119.914 0.010 0.000 2.407 207 V HA -0.058 4.064 4.120 0.003 0.000 0.245 207 V C 2.669 178.740 176.094 -0.038 0.000 1.041 207 V CA 1.279 63.576 62.300 -0.005 0.000 1.040 207 V CB -0.690 31.108 31.823 -0.041 0.000 0.671 207 V HN 0.438 nan 8.190 nan 0.000 0.455 208 V N 0.440 120.317 119.914 -0.062 0.000 2.332 208 V HA -0.352 3.770 4.120 0.003 0.000 0.248 208 V C 2.427 178.449 176.094 -0.119 0.000 1.055 208 V CA 2.605 64.855 62.300 -0.084 0.000 1.038 208 V CB -0.726 31.049 31.823 -0.081 0.000 0.651 208 V HN 0.587 nan 8.190 nan 0.000 0.450 209 K N -0.923 119.375 120.400 -0.171 0.000 2.026 209 K HA -0.194 4.127 4.320 0.003 0.000 0.208 209 K C 2.117 178.498 176.600 -0.365 0.000 1.048 209 K CA 1.723 57.813 56.287 -0.327 0.000 0.929 209 K CB -0.143 32.055 32.500 -0.503 0.000 0.713 209 K HN 0.552 nan 8.250 nan 0.000 0.439 210 H N -0.513 118.537 119.070 -0.032 0.000 2.592 210 H HA 0.191 4.749 4.556 0.003 0.000 0.265 210 H C 0.025 175.330 175.328 -0.039 0.000 0.955 210 H CA 0.120 56.154 56.048 -0.024 0.000 1.175 210 H CB 0.338 30.108 29.762 0.013 0.000 1.433 210 H HN 0.105 nan 8.280 nan 0.000 0.537 211 L N 3.073 124.311 121.223 0.026 0.000 2.307 211 L HA 0.285 4.627 4.340 0.003 0.000 0.282 211 L C -1.845 175.003 176.870 -0.037 0.000 1.051 211 L CA -1.864 52.966 54.840 -0.016 0.000 0.804 211 L CB 1.179 43.209 42.059 -0.048 0.000 1.197 211 L HN -0.052 nan 8.230 nan 0.000 0.431 212 P HA 0.142 nan 4.420 nan 0.000 0.275 212 P C -0.559 176.693 177.300 -0.080 0.000 1.266 212 P CA -0.584 62.497 63.100 -0.031 0.000 0.793 212 P CB 0.616 32.338 31.700 0.036 0.000 1.074 213 S N -0.339 115.312 115.700 -0.082 0.000 2.593 213 S HA 0.217 4.688 4.470 0.003 0.000 0.269 213 S C -1.728 172.799 174.600 -0.121 0.000 1.334 213 S CA -0.766 57.372 58.200 -0.103 0.000 1.015 213 S CB -0.048 63.091 63.200 -0.101 0.000 0.912 213 S HN 0.223 nan 8.310 nan 0.000 0.541 214 P HA -0.057 nan 4.420 nan 0.000 0.218 214 P C 0.885 178.143 177.300 -0.071 0.000 1.148 214 P CA 1.175 64.207 63.100 -0.114 0.000 0.822 214 P CB 0.013 31.629 31.700 -0.140 0.000 0.784 215 E N -0.423 119.705 120.200 -0.120 0.000 2.107 215 E HA -0.129 4.223 4.350 0.003 0.000 0.191 215 E C 1.973 178.592 176.600 0.033 0.000 0.982 215 E CA 0.979 57.356 56.400 -0.038 0.000 0.809 215 E CB -0.506 29.136 29.700 -0.096 0.000 0.756 215 E HN 0.181 nan 8.360 nan 0.000 0.459 216 K N 0.304 120.693 120.400 -0.019 0.000 2.097 216 K HA -0.110 4.212 4.320 0.003 0.000 0.206 216 K C 1.782 178.396 176.600 0.025 0.000 1.049 216 K CA 0.954 57.249 56.287 0.013 0.000 0.933 216 K CB 0.030 32.533 32.500 0.005 0.000 0.717 216 K HN -0.027 nan 8.250 nan 0.000 0.442 217 V N 0.383 120.233 119.914 -0.107 0.000 2.427 217 V HA -0.216 3.905 4.120 0.003 0.000 0.248 217 V C 1.968 177.953 176.094 -0.182 0.000 1.051 217 V CA 1.564 63.663 62.300 -0.335 0.000 1.048 217 V CB -0.618 30.757 31.823 -0.747 0.000 0.666 217 V HN 0.370 nan 8.190 nan 0.000 0.456 218 Y N 1.415 121.632 120.300 -0.137 0.000 2.224 218 Y HA -0.197 4.354 4.550 0.003 0.000 0.289 218 Y C 2.270 178.129 175.900 -0.068 0.000 1.146 218 Y CA 1.571 59.632 58.100 -0.066 0.000 1.182 218 Y CB -0.370 38.173 38.460 0.137 0.000 0.983 218 Y HN 0.322 nan 8.280 nan 0.000 0.524 219 D N -0.704 119.681 120.400 -0.025 0.000 2.144 219 D HA -0.195 4.447 4.640 0.003 0.000 0.200 219 D C 2.018 178.279 176.300 -0.066 0.000 0.978 219 D CA 1.178 55.128 54.000 -0.085 0.000 0.833 219 D CB -0.669 40.141 40.800 0.015 0.000 0.961 219 D HN 0.392 nan 8.370 nan 0.000 0.470 220 F N 1.162 121.025 119.950 -0.146 0.000 2.134 220 F HA -0.173 4.356 4.527 0.003 0.000 0.299 220 F C 2.152 177.788 175.800 -0.273 0.000 1.097 220 F CA 0.857 58.778 58.000 -0.131 0.000 1.264 220 F CB -0.215 38.704 39.000 -0.135 0.000 1.001 220 F HN -0.224 nan 8.300 nan 0.000 0.479 221 V N 0.320 119.985 119.914 -0.414 0.000 2.490 221 V HA -0.246 3.875 4.120 0.003 0.000 0.250 221 V C 2.719 178.471 176.094 -0.570 0.000 1.061 221 V CA 1.830 63.710 62.300 -0.701 0.000 1.064 221 V CB -1.581 29.815 31.823 -0.712 0.000 0.670 221 V HN 0.551 nan 8.190 nan 0.000 0.461 222 G N 0.411 108.922 108.800 -0.482 0.000 2.446 222 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 222 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 222 G C 1.788 176.513 174.900 -0.292 0.000 1.168 222 G CA 1.551 46.424 45.100 -0.378 0.000 0.771 222 G HN 0.581 nan 8.290 nan 0.000 0.551 223 V N -0.276 119.447 119.914 -0.320 0.000 2.358 223 V HA -0.013 4.109 4.120 0.003 0.000 0.246 223 V C 2.719 178.631 176.094 -0.303 0.000 1.047 223 V CA 1.634 63.778 62.300 -0.260 0.000 1.035 223 V CB -0.592 31.102 31.823 -0.214 0.000 0.658 223 V HN 0.318 nan 8.190 nan 0.000 0.452 224 L N 0.103 121.024 121.223 -0.503 0.000 2.043 224 L HA -0.180 4.162 4.340 0.003 0.000 0.212 224 L C 2.949 179.637 176.870 -0.302 0.000 1.075 224 L CA 2.393 56.974 54.840 -0.432 0.000 0.752 224 L CB -0.842 40.889 42.059 -0.546 0.000 0.891 224 L HN 0.367 nan 8.230 nan 0.000 0.432 225 K N 0.963 121.223 120.400 -0.233 0.000 2.209 225 K HA -0.220 4.102 4.320 0.003 0.000 0.204 225 K C 2.271 178.858 176.600 -0.023 0.000 1.048 225 K CA 1.818 58.057 56.287 -0.080 0.000 0.940 225 K CB 0.073 32.541 32.500 -0.053 0.000 0.729 225 K HN 0.320 nan 8.250 nan 0.000 0.451 226 K N 1.034 121.410 120.400 -0.040 0.000 2.098 226 K HA -0.016 4.306 4.320 0.003 0.000 0.203 226 K C 1.858 178.509 176.600 0.085 0.000 1.051 226 K CA 1.201 57.497 56.287 0.015 0.000 0.957 226 K CB -0.318 32.175 32.500 -0.012 0.000 0.738 226 K HN -0.020 nan 8.250 nan 0.000 0.447 227 K N -0.333 120.131 120.400 0.105 0.000 2.640 227 K HA 0.020 4.342 4.320 0.003 0.000 0.193 227 K C 0.681 177.580 176.600 0.498 0.000 1.036 227 K CA 0.751 57.182 56.287 0.240 0.000 0.962 227 K CB -0.337 32.312 32.500 0.248 0.000 0.791 227 K HN 0.620 nan 8.250 nan 0.000 0.491 228 Y N -3.104 117.217 120.300 0.035 0.000 2.769 228 Y HA 0.280 4.832 4.550 0.003 0.000 0.266 228 Y C 2.155 178.075 175.900 0.032 0.000 1.091 228 Y CA 0.405 58.531 58.100 0.044 0.000 1.272 228 Y CB -0.523 37.978 38.460 0.068 0.000 1.469 228 Y HN 0.015 nan 8.280 nan 0.000 0.475 229 G N 0.429 109.347 108.800 0.197 0.000 2.404 229 G HA2 0.010 3.971 3.960 0.003 0.000 0.213 229 G HA3 0.010 3.971 3.960 0.003 0.000 0.213 229 G C 0.677 175.618 174.900 0.068 0.000 1.189 229 G CA 0.902 46.067 45.100 0.108 0.000 0.796 229 G HN 0.065 nan 8.290 nan 0.000 0.532 230 V N 0.000 119.953 119.914 0.065 0.000 2.409 230 V HA 0.000 4.122 4.120 0.003 0.000 0.244 230 V CA 0.000 62.326 62.300 0.043 0.000 1.235 230 V CB 0.000 31.846 31.823 0.039 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556