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 2o7u_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVEHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFEDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.002 54.000 0.004 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 K N 1.103 121.509 120.400 0.010 0.000 2.408 4 K HA 0.198 4.519 4.320 0.001 0.000 0.231 4 K C -0.232 176.375 176.600 0.012 0.000 1.261 4 K CA 0.413 56.710 56.287 0.016 0.000 1.193 4 K CB 0.200 32.712 32.500 0.019 0.000 1.431 4 K HN 0.045 nan 8.250 nan 0.000 0.243 5 T N 0.528 115.089 114.554 0.012 0.000 2.881 5 T HA 0.207 4.557 4.350 0.001 0.000 0.291 5 T C -0.317 174.398 174.700 0.025 0.000 0.990 5 T CA -0.711 61.393 62.100 0.008 0.000 0.976 5 T CB 1.653 70.518 68.868 -0.005 0.000 0.970 5 T HN -0.045 nan 8.240 nan 0.000 0.438 6 V N 4.850 124.791 119.914 0.045 0.000 2.385 6 V HA 0.319 4.440 4.120 0.001 0.000 0.269 6 V C 0.519 176.672 176.094 0.099 0.000 1.043 6 V CA -0.741 61.610 62.300 0.085 0.000 0.906 6 V CB 0.281 32.204 31.823 0.168 0.000 0.995 6 V HN 0.711 nan 8.190 nan 0.000 0.467 7 R N 4.902 125.444 120.500 0.069 0.000 2.220 7 R HA 0.218 4.559 4.340 0.001 0.000 0.340 7 R C -0.457 175.911 176.300 0.115 0.000 1.076 7 R CA -0.320 55.828 56.100 0.079 0.000 0.920 7 R CB 0.880 31.198 30.300 0.030 0.000 1.062 7 R HN 0.725 nan 8.270 nan 0.000 0.469 8 W N 4.267 125.582 121.300 0.024 0.000 2.316 8 W HA 0.191 4.852 4.660 0.001 0.000 0.321 8 W C -0.443 176.100 176.519 0.040 0.000 1.203 8 W CA -1.095 56.284 57.345 0.057 0.000 1.214 8 W CB 1.448 30.974 29.460 0.110 0.000 1.169 8 W HN 0.455 nan 8.180 nan 0.000 0.561 9 c N 6.319 124.909 118.600 -0.017 0.000 2.256 9 c HA 0.632 5.202 4.570 0.001 0.000 0.333 9 c C 0.499 174.753 174.090 0.273 0.000 1.183 9 c CA -0.378 56.002 56.329 0.084 0.000 1.692 9 c CB -1.377 41.105 42.510 -0.048 0.000 2.274 9 c HN 0.538 nan 8.230 nan 0.000 0.509 10 A N 5.748 128.713 122.820 0.241 0.000 2.302 10 A HA 0.517 4.838 4.320 0.001 0.000 0.295 10 A C -0.045 177.604 177.584 0.107 0.000 1.235 10 A CA -0.226 51.926 52.037 0.192 0.000 0.876 10 A CB 0.376 19.462 19.000 0.145 0.000 1.133 10 A HN 0.828 nan 8.150 nan 0.000 0.533 11 V N 3.821 123.800 119.914 0.109 0.000 2.326 11 V HA 0.412 4.532 4.120 0.001 0.000 0.249 11 V C 0.770 176.870 176.094 0.010 0.000 1.114 11 V CA 1.159 63.491 62.300 0.052 0.000 1.028 11 V CB -1.272 30.595 31.823 0.073 0.000 1.170 11 V HN 1.351 nan 8.190 nan 0.000 0.494 12 S N 3.170 118.856 115.700 -0.023 0.000 4.024 12 S HA -0.156 4.314 4.470 0.001 0.000 0.651 12 S C 1.289 175.831 174.600 -0.097 0.000 1.390 12 S CA 0.306 58.458 58.200 -0.080 0.000 1.539 12 S CB -0.287 62.833 63.200 -0.135 0.000 0.334 12 S HN 0.801 nan 8.310 nan 0.000 1.574 13 E N 0.460 120.549 120.200 -0.185 0.000 2.130 13 E HA -0.197 4.153 4.350 0.001 0.000 0.196 13 E C 1.640 178.168 176.600 -0.120 0.000 0.998 13 E CA 2.427 58.718 56.400 -0.182 0.000 0.806 13 E CB -0.472 29.085 29.700 -0.238 0.000 0.738 13 E HN 0.812 nan 8.360 nan 0.000 0.459 14 H N 0.502 119.569 119.070 -0.005 0.000 2.268 14 H HA 0.027 4.583 4.556 0.001 0.000 0.304 14 H C 2.273 177.618 175.328 0.029 0.000 1.064 14 H CA 0.932 56.987 56.048 0.011 0.000 1.316 14 H CB -0.037 29.763 29.762 0.063 0.000 1.386 14 H HN 0.132 nan 8.280 nan 0.000 0.496 15 E N 0.882 121.191 120.200 0.183 0.000 2.108 15 E HA -0.315 4.035 4.350 0.001 0.000 0.203 15 E C 2.491 179.149 176.600 0.097 0.000 1.022 15 E CA 0.911 57.390 56.400 0.131 0.000 0.823 15 E CB -0.236 29.538 29.700 0.124 0.000 0.744 15 E HN 0.499 nan 8.360 nan 0.000 0.456 16 A N 0.860 123.717 122.820 0.061 0.000 1.903 16 A HA -0.262 4.058 4.320 0.001 0.000 0.219 16 A C 2.422 180.022 177.584 0.027 0.000 1.191 16 A CA 2.464 54.524 52.037 0.038 0.000 0.638 16 A CB -1.100 17.901 19.000 0.002 0.000 0.823 16 A HN 0.284 nan 8.150 nan 0.000 0.451 17 T N -0.618 113.929 114.554 -0.011 0.000 2.788 17 T HA -0.132 4.219 4.350 0.001 0.000 0.268 17 T C 1.934 176.677 174.700 0.072 0.000 1.044 17 T CA 1.612 63.669 62.100 -0.072 0.000 1.139 17 T CB -0.173 68.466 68.868 -0.382 0.000 0.867 17 T HN 0.626 nan 8.240 nan 0.000 0.454 18 K N 0.296 120.796 120.400 0.166 0.000 2.026 18 K HA -0.117 4.203 4.320 0.001 0.000 0.208 18 K C 2.664 179.411 176.600 0.245 0.000 1.048 18 K CA 1.298 57.753 56.287 0.280 0.000 0.929 18 K CB -0.618 32.020 32.500 0.230 0.000 0.713 18 K HN 0.332 nan 8.250 nan 0.000 0.439 19 c N 1.188 119.886 118.600 0.163 0.000 2.388 19 c HA -0.159 4.411 4.570 0.001 0.000 0.277 19 c C 2.841 176.976 174.090 0.074 0.000 1.210 19 c CA 1.834 58.255 56.329 0.154 0.000 1.743 19 c CB -0.849 41.731 42.510 0.117 0.000 2.047 19 c HN 0.683 nan 8.230 nan 0.000 0.458 20 Q N 1.190 121.011 119.800 0.034 0.000 2.234 20 Q HA -0.134 4.206 4.340 0.001 0.000 0.206 20 Q C 2.191 178.159 176.000 -0.053 0.000 0.980 20 Q CA 2.700 58.490 55.803 -0.023 0.000 0.869 20 Q CB -0.358 28.366 28.738 -0.023 0.000 0.912 20 Q HN 0.859 nan 8.270 nan 0.000 0.436 21 S N -1.219 114.484 115.700 0.005 0.000 2.458 21 S HA -0.020 4.451 4.470 0.001 0.000 0.223 21 S C 1.700 176.119 174.600 -0.302 0.000 1.019 21 S CA 0.215 58.394 58.200 -0.036 0.000 0.937 21 S CB -0.584 62.725 63.200 0.182 0.000 0.788 21 S HN 0.424 nan 8.310 nan 0.000 0.511 22 F N 3.827 123.424 119.950 -0.589 0.000 2.069 22 F HA 0.010 4.537 4.527 0.001 0.000 0.298 22 F C 2.476 177.972 175.800 -0.507 0.000 1.113 22 F CA 1.532 58.979 58.000 -0.921 0.000 1.214 22 F CB -1.054 37.737 39.000 -0.348 0.000 0.978 22 F HN 0.257 nan 8.300 nan 0.000 0.474 23 R N 0.208 120.467 120.500 -0.402 0.000 2.112 23 R HA -0.222 4.118 4.340 0.001 0.000 0.242 23 R C 1.929 178.051 176.300 -0.297 0.000 1.137 23 R CA 2.430 58.297 56.100 -0.389 0.000 0.944 23 R CB -0.677 29.481 30.300 -0.237 0.000 0.857 23 R HN 0.236 nan 8.270 nan 0.000 0.435 24 D N -0.935 119.295 120.400 -0.283 0.000 2.149 24 D HA -0.086 4.555 4.640 0.001 0.000 0.201 24 D C 1.821 177.928 176.300 -0.323 0.000 0.972 24 D CA 1.329 55.152 54.000 -0.295 0.000 0.835 24 D CB -0.206 40.392 40.800 -0.337 0.000 0.966 24 D HN 0.481 nan 8.370 nan 0.000 0.476 25 H N -0.740 118.159 119.070 -0.285 0.000 2.403 25 H HA 0.095 4.652 4.556 0.001 0.000 0.298 25 H C 2.044 177.395 175.328 0.040 0.000 1.059 25 H CA 0.706 56.633 56.048 -0.202 0.000 1.363 25 H CB 0.144 29.568 29.762 -0.563 0.000 1.410 25 H HN -0.007 nan 8.280 nan 0.000 0.528 26 M N 0.509 120.174 119.600 0.108 0.000 2.117 26 M HA -0.177 4.303 4.480 0.001 0.000 0.262 26 M C 2.143 178.449 176.300 0.010 0.000 1.065 26 M CA 1.371 56.768 55.300 0.161 0.000 1.114 26 M CB -0.563 32.055 32.600 0.029 0.000 1.361 26 M HN 0.185 nan 8.290 nan 0.000 0.408 27 K N 0.331 120.695 120.400 -0.060 0.000 2.152 27 K HA -0.153 4.167 4.320 0.001 0.000 0.206 27 K C 2.033 178.605 176.600 -0.046 0.000 1.048 27 K CA 1.868 58.114 56.287 -0.069 0.000 0.933 27 K CB 0.109 32.551 32.500 -0.096 0.000 0.721 27 K HN 0.418 nan 8.250 nan 0.000 0.447 28 S N -1.277 114.409 115.700 -0.024 0.000 2.441 28 S HA -0.002 4.468 4.470 0.001 0.000 0.224 28 S C 1.876 176.469 174.600 -0.012 0.000 1.043 28 S CA 0.325 58.518 58.200 -0.011 0.000 0.948 28 S CB 0.271 63.474 63.200 0.005 0.000 0.810 28 S HN 0.066 nan 8.310 nan 0.000 0.504 29 V N 0.850 120.752 119.914 -0.020 0.000 2.725 29 V HA 0.345 4.465 4.120 0.001 0.000 0.247 29 V C 0.625 176.574 176.094 -0.243 0.000 1.058 29 V CA 0.548 62.757 62.300 -0.151 0.000 1.080 29 V CB -0.244 31.421 31.823 -0.263 0.000 0.713 29 V HN 0.365 nan 8.190 nan 0.000 0.465 30 I N 2.049 122.516 120.570 -0.173 0.000 2.428 30 I HA 0.292 4.463 4.170 0.001 0.000 0.289 30 I C -1.767 174.315 176.117 -0.059 0.000 1.019 30 I CA -2.343 58.886 61.300 -0.119 0.000 1.351 30 I CB 0.959 38.915 38.000 -0.073 0.000 1.412 30 I HN 0.127 nan 8.210 nan 0.000 0.513 31 P HA 0.023 nan 4.420 nan 0.000 0.270 31 P C 0.686 177.975 177.300 -0.017 0.000 1.223 31 P CA -0.110 62.979 63.100 -0.019 0.000 0.785 31 P CB 0.647 32.344 31.700 -0.005 0.000 0.923 32 S N 1.367 117.058 115.700 -0.014 0.000 2.389 32 S HA -0.234 4.236 4.470 0.001 0.000 0.231 32 S C 1.045 175.639 174.600 -0.011 0.000 1.052 32 S CA 2.322 60.513 58.200 -0.014 0.000 1.053 32 S CB -0.958 62.236 63.200 -0.011 0.000 0.886 32 S HN 0.681 nan 8.310 nan 0.000 0.456 33 D N -0.011 120.386 120.400 -0.005 0.000 2.349 33 D HA 0.292 4.932 4.640 0.001 0.000 0.214 33 D C 0.999 177.301 176.300 0.003 0.000 1.063 33 D CA 0.373 54.373 54.000 0.000 0.000 0.847 33 D CB -0.637 40.165 40.800 0.004 0.000 0.933 33 D HN 0.417 nan 8.370 nan 0.000 0.513 34 G N 0.987 109.787 108.800 0.000 0.000 2.570 34 G HA2 0.399 4.359 3.960 0.001 0.000 0.276 34 G HA3 0.399 4.359 3.960 0.001 0.000 0.276 34 G C -2.243 172.658 174.900 0.002 0.000 1.346 34 G CA -1.097 44.005 45.100 0.005 0.000 1.034 34 G HN 0.047 nan 8.290 nan 0.000 0.512 35 P HA 0.245 nan 4.420 nan 0.000 0.275 35 P C -0.419 176.869 177.300 -0.020 0.000 1.227 35 P CA -0.129 62.975 63.100 0.007 0.000 0.781 35 P CB 1.621 33.336 31.700 0.024 0.000 0.906 36 S N 1.600 117.283 115.700 -0.028 0.000 2.681 36 S HA 0.609 5.079 4.470 0.001 0.000 0.299 36 S C -0.894 173.651 174.600 -0.092 0.000 1.113 36 S CA -0.734 57.428 58.200 -0.065 0.000 1.013 36 S CB 0.977 64.149 63.200 -0.047 0.000 1.076 36 S HN 0.304 nan 8.310 nan 0.000 0.534 37 V N 1.829 121.645 119.914 -0.164 0.000 2.760 37 V HA 0.868 4.989 4.120 0.001 0.000 0.309 37 V C -0.488 175.528 176.094 -0.130 0.000 1.077 37 V CA -0.183 62.007 62.300 -0.183 0.000 0.910 37 V CB 1.451 32.991 31.823 -0.473 0.000 1.008 37 V HN 1.175 nan 8.190 nan 0.000 0.424 38 A N 4.842 127.640 122.820 -0.038 0.000 2.380 38 A HA 0.836 5.157 4.320 0.001 0.000 0.315 38 A C -0.828 176.782 177.584 0.044 0.000 1.101 38 A CA -0.469 51.559 52.037 -0.015 0.000 0.771 38 A CB 1.661 20.659 19.000 -0.004 0.000 1.287 38 A HN 0.934 nan 8.150 nan 0.000 0.436 39 c N 1.359 119.980 118.600 0.035 0.000 2.345 39 c HA 0.652 5.222 4.570 0.001 0.000 0.323 39 c C -0.094 174.031 174.090 0.058 0.000 1.276 39 c CA -0.617 55.759 56.329 0.079 0.000 1.543 39 c CB 0.334 42.880 42.510 0.060 0.000 2.211 39 c HN 0.576 nan 8.230 nan 0.000 0.493 40 V N 3.789 123.749 119.914 0.077 0.000 2.417 40 V HA 0.431 4.552 4.120 0.001 0.000 0.291 40 V C 0.064 176.185 176.094 0.045 0.000 1.024 40 V CA -0.560 61.765 62.300 0.042 0.000 0.861 40 V CB 1.434 33.273 31.823 0.027 0.000 0.985 40 V HN 0.815 nan 8.190 nan 0.000 0.436 41 K N 4.881 125.293 120.400 0.020 0.000 2.183 41 K HA 0.541 4.861 4.320 0.001 0.000 0.274 41 K C -0.762 175.834 176.600 -0.006 0.000 1.009 41 K CA -0.649 55.645 56.287 0.013 0.000 0.888 41 K CB 0.800 33.298 32.500 -0.003 0.000 1.078 41 K HN 0.516 nan 8.250 nan 0.000 0.459 42 K N 1.824 122.219 120.400 -0.008 0.000 2.444 42 K HA 0.352 4.673 4.320 0.001 0.000 0.252 42 K C 0.144 176.718 176.600 -0.044 0.000 0.993 42 K CA -0.589 55.680 56.287 -0.030 0.000 0.847 42 K CB 1.802 34.282 32.500 -0.033 0.000 1.340 42 K HN 0.625 nan 8.250 nan 0.000 0.446 43 A N 0.442 123.224 122.820 -0.063 0.000 2.066 43 A HA -0.011 4.309 4.320 0.001 0.000 0.218 43 A C 0.487 178.015 177.584 -0.094 0.000 1.157 43 A CA 1.445 53.433 52.037 -0.081 0.000 0.670 43 A CB -0.165 18.786 19.000 -0.082 0.000 0.804 43 A HN 0.664 nan 8.150 nan 0.000 0.453 44 S N -3.105 112.543 115.700 -0.087 0.000 2.567 44 S HA 0.384 4.854 4.470 0.001 0.000 0.270 44 S C 0.422 174.979 174.600 -0.072 0.000 1.152 44 S CA -0.076 58.074 58.200 -0.084 0.000 0.835 44 S CB 0.036 63.140 63.200 -0.159 0.000 1.115 44 S HN 0.875 nan 8.310 nan 0.000 0.459 45 Y N 1.359 121.664 120.300 0.008 0.000 2.193 45 Y HA -0.061 4.489 4.550 0.001 0.000 0.285 45 Y C 1.758 177.661 175.900 0.005 0.000 1.166 45 Y CA 1.588 59.706 58.100 0.031 0.000 1.181 45 Y CB -0.557 37.947 38.460 0.074 0.000 0.976 45 Y HN 0.536 nan 8.280 nan 0.000 0.520 46 L N 1.192 121.700 121.223 -1.191 0.000 2.141 46 L HA -0.125 4.215 4.340 0.001 0.000 0.209 46 L C 1.640 178.295 176.870 -0.359 0.000 1.094 46 L CA 1.814 56.129 54.840 -0.875 0.000 0.763 46 L CB -0.898 40.613 42.059 -0.913 0.000 0.908 46 L HN 0.244 nan 8.230 nan 0.000 0.437 47 D N -1.353 118.884 120.400 -0.270 0.000 2.149 47 D HA -0.142 4.498 4.640 0.001 0.000 0.201 47 D C 2.326 178.563 176.300 -0.105 0.000 0.972 47 D CA 1.378 55.286 54.000 -0.153 0.000 0.835 47 D CB -0.295 40.433 40.800 -0.119 0.000 0.966 47 D HN 0.390 nan 8.370 nan 0.000 0.476 48 c N 0.628 119.179 118.600 -0.081 0.000 2.413 48 c HA -0.095 4.476 4.570 0.001 0.000 0.277 48 c C 2.833 176.894 174.090 -0.048 0.000 1.265 48 c CA 0.089 56.392 56.329 -0.042 0.000 1.752 48 c CB -0.957 41.557 42.510 0.008 0.000 1.998 48 c HN 0.343 nan 8.230 nan 0.000 0.489 49 I N 0.422 120.965 120.570 -0.046 0.000 2.179 49 I HA -0.220 3.950 4.170 0.001 0.000 0.242 49 I C 2.762 178.845 176.117 -0.056 0.000 1.088 49 I CA 1.553 62.833 61.300 -0.034 0.000 1.357 49 I CB -0.464 37.526 38.000 -0.016 0.000 1.051 49 I HN 0.353 nan 8.210 nan 0.000 0.409 50 R N 0.648 121.104 120.500 -0.075 0.000 2.115 50 R HA -0.025 4.316 4.340 0.001 0.000 0.226 50 R C 2.383 178.648 176.300 -0.058 0.000 1.100 50 R CA 1.268 57.327 56.100 -0.068 0.000 0.980 50 R CB -0.449 29.804 30.300 -0.078 0.000 0.875 50 R HN 0.343 nan 8.270 nan 0.000 0.445 51 A N 1.606 124.391 122.820 -0.058 0.000 1.902 51 A HA -0.122 4.199 4.320 0.001 0.000 0.217 51 A C 2.186 179.741 177.584 -0.048 0.000 1.181 51 A CA 1.083 53.091 52.037 -0.049 0.000 0.623 51 A CB -0.422 18.550 19.000 -0.046 0.000 0.818 51 A HN 0.140 nan 8.150 nan 0.000 0.443 52 I N -0.241 120.296 120.570 -0.056 0.000 2.179 52 I HA -0.284 3.886 4.170 0.001 0.000 0.242 52 I C 2.912 179.002 176.117 -0.046 0.000 1.088 52 I CA 1.184 62.449 61.300 -0.059 0.000 1.357 52 I CB -0.214 37.742 38.000 -0.074 0.000 1.051 52 I HN 0.346 nan 8.210 nan 0.000 0.409 53 A N 0.290 123.084 122.820 -0.043 0.000 2.015 53 A HA -0.029 4.291 4.320 0.001 0.000 0.219 53 A C 2.303 179.866 177.584 -0.035 0.000 1.163 53 A CA 1.540 53.554 52.037 -0.037 0.000 0.646 53 A CB -0.619 18.356 19.000 -0.042 0.000 0.806 53 A HN 0.433 nan 8.150 nan 0.000 0.448 54 A N -1.148 121.650 122.820 -0.037 0.000 2.251 54 A HA 0.247 4.567 4.320 0.001 0.000 0.209 54 A C 0.942 178.509 177.584 -0.028 0.000 1.187 54 A CA 0.795 52.812 52.037 -0.033 0.000 0.823 54 A CB -0.540 18.439 19.000 -0.035 0.000 0.846 54 A HN 0.756 nan 8.150 nan 0.000 0.486 55 N N -0.626 118.057 118.700 -0.029 0.000 2.780 55 N HA -0.173 4.567 4.740 0.001 0.000 0.248 55 N C 0.186 175.682 175.510 -0.024 0.000 1.102 55 N CA 1.409 54.444 53.050 -0.025 0.000 0.697 55 N CB -1.677 36.799 38.487 -0.019 0.000 1.028 55 N HN 0.706 nan 8.380 nan 0.000 0.554 56 E N -1.310 118.873 120.200 -0.028 0.000 2.476 56 E HA 0.462 4.812 4.350 0.001 0.000 0.199 56 E C 0.456 177.041 176.600 -0.025 0.000 1.021 56 E CA 0.585 56.970 56.400 -0.024 0.000 0.907 56 E CB 0.609 30.293 29.700 -0.026 0.000 0.974 56 E HN 0.495 nan 8.360 nan 0.000 0.489 57 A N 0.211 123.010 122.820 -0.035 0.000 2.588 57 A HA 0.396 4.717 4.320 0.001 0.000 0.290 57 A C -0.929 176.617 177.584 -0.064 0.000 1.136 57 A CA -0.698 51.312 52.037 -0.045 0.000 0.681 57 A CB 1.111 20.078 19.000 -0.056 0.000 1.282 57 A HN -0.055 nan 8.150 nan 0.000 0.421 58 D N -0.634 119.711 120.400 -0.092 0.000 2.531 58 D HA 0.432 5.073 4.640 0.001 0.000 0.263 58 D C 0.518 176.698 176.300 -0.199 0.000 1.057 58 D CA 1.368 55.306 54.000 -0.104 0.000 0.909 58 D CB 0.962 41.728 40.800 -0.056 0.000 1.236 58 D HN 0.856 nan 8.370 nan 0.000 0.494 59 A N 0.605 123.198 122.820 -0.377 0.000 2.515 59 A HA 0.658 4.978 4.320 0.001 0.000 0.298 59 A C -1.477 175.494 177.584 -1.023 0.000 1.059 59 A CA -0.622 50.990 52.037 -0.709 0.000 0.698 59 A CB 2.527 20.926 19.000 -1.002 0.000 1.289 59 A HN -0.043 nan 8.150 nan 0.000 0.404 60 V N 0.919 120.375 119.914 -0.763 0.000 3.023 60 V HA 0.594 4.714 4.120 0.001 0.000 0.294 60 V C -0.849 175.229 176.094 -0.026 0.000 1.324 60 V CA -0.261 61.790 62.300 -0.415 0.000 0.979 60 V CB 2.497 34.229 31.823 -0.151 0.000 1.093 60 V HN 1.129 nan 8.190 nan 0.000 0.434 61 T N 7.464 122.179 114.554 0.268 0.000 2.771 61 T HA 0.675 5.025 4.350 0.001 0.000 0.291 61 T C -0.410 174.446 174.700 0.260 0.000 0.954 61 T CA -0.158 62.163 62.100 0.368 0.000 1.045 61 T CB 0.601 69.822 68.868 0.588 0.000 0.917 61 T HN 0.509 nan 8.240 nan 0.000 0.484 62 L N 2.462 123.797 121.223 0.186 0.000 2.381 62 L HA 0.452 4.793 4.340 0.001 0.000 0.268 62 L C 0.484 177.279 176.870 -0.124 0.000 0.997 62 L CA -1.207 53.656 54.840 0.037 0.000 0.818 62 L CB 1.861 43.943 42.059 0.040 0.000 1.310 62 L HN 0.648 nan 8.230 nan 0.000 0.416 63 D N 1.546 121.623 120.400 -0.538 0.000 2.449 63 D HA -0.005 4.636 4.640 0.001 0.000 0.236 63 D C 0.887 177.136 176.300 -0.086 0.000 1.149 63 D CA 0.567 54.099 54.000 -0.780 0.000 0.878 63 D CB 1.773 42.239 40.800 -0.557 0.000 1.198 63 D HN 0.697 nan 8.370 nan 0.000 0.446 64 A N 4.037 126.966 122.820 0.182 0.000 1.873 64 A HA -0.153 4.168 4.320 0.001 0.000 0.218 64 A C 2.161 179.897 177.584 0.253 0.000 1.193 64 A CA 2.260 54.493 52.037 0.326 0.000 0.629 64 A CB -1.315 17.974 19.000 0.481 0.000 0.826 64 A HN 0.772 nan 8.150 nan 0.000 0.447 65 G N -0.188 108.760 108.800 0.247 0.000 2.547 65 G HA2 -0.291 3.669 3.960 0.001 0.000 0.221 65 G HA3 -0.291 3.669 3.960 0.001 0.000 0.221 65 G C 1.526 176.497 174.900 0.118 0.000 1.140 65 G CA 1.315 46.508 45.100 0.156 0.000 0.760 65 G HN 0.467 nan 8.290 nan 0.000 0.583 66 L N 0.102 121.356 121.223 0.052 0.000 2.109 66 L HA -0.040 4.301 4.340 0.001 0.000 0.207 66 L C 3.006 179.943 176.870 0.113 0.000 1.086 66 L CA 0.344 55.198 54.840 0.024 0.000 0.760 66 L CB -0.582 41.364 42.059 -0.187 0.000 0.910 66 L HN 0.098 nan 8.230 nan 0.000 0.437 67 V N -0.422 119.568 119.914 0.126 0.000 2.439 67 V HA -0.359 3.761 4.120 0.001 0.000 0.253 67 V C 2.256 178.472 176.094 0.204 0.000 1.074 67 V CA 2.110 64.501 62.300 0.152 0.000 1.076 67 V CB -0.852 31.070 31.823 0.165 0.000 0.664 67 V HN 0.433 nan 8.190 nan 0.000 0.461 68 Y N 1.373 121.737 120.300 0.105 0.000 2.184 68 Y HA -0.177 4.373 4.550 0.001 0.000 0.290 68 Y C 2.299 178.284 175.900 0.142 0.000 1.129 68 Y CA 1.839 60.020 58.100 0.134 0.000 1.144 68 Y CB -0.414 38.066 38.460 0.033 0.000 0.995 68 Y HN 0.295 nan 8.280 nan 0.000 0.513 69 D N 0.327 120.756 120.400 0.047 0.000 2.116 69 D HA -0.237 4.403 4.640 0.001 0.000 0.193 69 D C 2.276 178.536 176.300 -0.067 0.000 0.998 69 D CA 1.792 55.769 54.000 -0.038 0.000 0.836 69 D CB -0.659 40.207 40.800 0.111 0.000 0.951 69 D HN 0.479 nan 8.370 nan 0.000 0.449 70 A N -0.111 122.726 122.820 0.029 0.000 1.972 70 A HA -0.199 4.121 4.320 0.001 0.000 0.219 70 A C 2.147 179.736 177.584 0.008 0.000 1.169 70 A CA 1.476 53.531 52.037 0.029 0.000 0.635 70 A CB -1.042 18.002 19.000 0.073 0.000 0.810 70 A HN 0.519 nan 8.150 nan 0.000 0.446 71 Y N -0.584 119.654 120.300 -0.103 0.000 2.373 71 Y HA 0.227 4.778 4.550 0.001 0.000 0.293 71 Y C 0.579 176.392 175.900 -0.145 0.000 1.129 71 Y CA -0.218 57.821 58.100 -0.103 0.000 1.226 71 Y CB -0.172 38.245 38.460 -0.072 0.000 1.000 71 Y HN 0.145 nan 8.280 nan 0.000 0.549 72 L N 2.381 123.219 121.223 -0.641 0.000 2.490 72 L HA 0.227 4.568 4.340 0.001 0.000 0.274 72 L C 0.596 177.201 176.870 -0.441 0.000 1.201 72 L CA 0.144 54.542 54.840 -0.737 0.000 0.869 72 L CB -0.016 41.719 42.059 -0.539 0.000 1.123 72 L HN 0.358 nan 8.230 nan 0.000 0.484 73 A N 6.918 129.500 122.820 -0.397 0.000 2.498 73 A HA 0.408 4.729 4.320 0.001 0.000 0.239 73 A C -1.558 175.927 177.584 -0.165 0.000 1.068 73 A CA -0.476 51.423 52.037 -0.229 0.000 0.766 73 A CB -0.432 18.461 19.000 -0.178 0.000 1.003 73 A HN 0.758 nan 8.150 nan 0.000 0.497 74 P HA 0.129 nan 4.420 nan 0.000 0.272 74 P C 0.207 177.455 177.300 -0.087 0.000 1.408 74 P CA 0.027 63.069 63.100 -0.096 0.000 0.996 74 P CB 0.129 31.787 31.700 -0.070 0.000 1.481 75 N N 1.316 119.955 118.700 -0.101 0.000 2.109 75 N HA -0.092 4.648 4.740 0.001 0.000 0.188 75 N C -0.082 175.392 175.510 -0.059 0.000 1.034 75 N CA 0.534 53.538 53.050 -0.076 0.000 0.846 75 N CB -0.547 37.895 38.487 -0.074 0.000 1.010 75 N HN -0.073 nan 8.380 nan 0.000 0.425 76 N N 0.672 119.324 118.700 -0.079 0.000 2.667 76 N HA -0.160 4.581 4.740 0.001 0.000 0.263 76 N C -1.388 174.143 175.510 0.036 0.000 1.038 76 N CA 0.696 53.737 53.050 -0.015 0.000 0.749 76 N CB -1.489 36.992 38.487 -0.010 0.000 0.892 76 N HN 0.323 nan 8.380 nan 0.000 0.546 77 L N -0.282 120.972 121.223 0.051 0.000 2.331 77 L HA 0.466 4.806 4.340 0.001 0.000 0.275 77 L C 0.824 177.741 176.870 0.079 0.000 1.022 77 L CA -0.793 54.075 54.840 0.047 0.000 0.812 77 L CB 1.493 43.564 42.059 0.021 0.000 1.257 77 L HN -0.002 nan 8.230 nan 0.000 0.435 78 K N 2.548 122.974 120.400 0.043 0.000 2.207 78 K HA 0.477 4.797 4.320 0.001 0.000 0.255 78 K C -2.563 174.035 176.600 -0.004 0.000 0.941 78 K CA -1.795 54.510 56.287 0.029 0.000 0.825 78 K CB 1.920 34.431 32.500 0.017 0.000 1.119 78 K HN 0.289 nan 8.250 nan 0.000 0.430 79 P HA 0.037 nan 4.420 nan 0.000 0.275 79 P C -0.042 177.208 177.300 -0.083 0.000 1.227 79 P CA -0.148 62.886 63.100 -0.109 0.000 0.781 79 P CB 1.335 32.849 31.700 -0.310 0.000 0.906 80 V N 2.771 122.659 119.914 -0.043 0.000 3.250 80 V HA 0.095 4.216 4.120 0.001 0.000 0.240 80 V C 0.404 176.524 176.094 0.043 0.000 1.275 80 V CA 0.585 62.886 62.300 0.001 0.000 1.206 80 V CB 0.950 32.786 31.823 0.022 0.000 0.976 80 V HN 0.279 nan 8.190 nan 0.000 0.467 81 V N 0.804 120.777 119.914 0.098 0.000 2.623 81 V HA 0.820 4.940 4.120 0.001 0.000 0.304 81 V C -0.289 175.950 176.094 0.242 0.000 1.054 81 V CA -0.532 61.891 62.300 0.205 0.000 0.882 81 V CB 1.438 33.438 31.823 0.296 0.000 1.002 81 V HN 0.271 nan 8.190 nan 0.000 0.424 82 A N 3.624 126.619 122.820 0.293 0.000 2.303 82 A HA 0.718 5.038 4.320 0.001 0.000 0.317 82 A C 0.013 177.878 177.584 0.469 0.000 1.149 82 A CA -0.517 51.720 52.037 0.333 0.000 0.822 82 A CB 0.531 19.719 19.000 0.313 0.000 1.131 82 A HN 0.838 nan 8.150 nan 0.000 0.493 83 E N 0.002 120.435 120.200 0.389 0.000 2.390 83 E HA 0.416 4.766 4.350 0.001 0.000 0.261 83 E C -0.939 175.551 176.600 -0.183 0.000 1.076 83 E CA 0.289 56.767 56.400 0.130 0.000 0.905 83 E CB 0.717 30.481 29.700 0.107 0.000 0.984 83 E HN 0.534 nan 8.360 nan 0.000 0.427 84 F N 0.388 120.014 119.950 -0.540 0.000 2.588 84 F HA 0.558 5.086 4.527 0.001 0.000 0.314 84 F C -1.390 173.940 175.800 -0.783 0.000 1.069 84 F CA -0.959 56.633 58.000 -0.679 0.000 0.931 84 F CB 0.616 39.457 39.000 -0.266 0.000 1.260 84 F HN 0.277 nan 8.300 nan 0.000 0.465 85 Y N 0.783 121.124 120.300 0.067 0.000 2.914 85 Y HA 0.807 5.357 4.550 0.001 0.000 0.324 85 Y C 1.386 177.227 175.900 -0.098 0.000 1.280 85 Y CA -0.726 57.303 58.100 -0.118 0.000 1.133 85 Y CB 0.361 38.717 38.460 -0.173 0.000 1.395 85 Y HN 1.021 nan 8.280 nan 0.000 0.645 86 G N 0.445 109.219 108.800 -0.044 0.000 3.879 86 G HA2 -0.188 3.773 3.960 0.001 0.000 0.318 86 G HA3 -0.188 3.773 3.960 0.001 0.000 0.318 86 G C -0.096 174.499 174.900 -0.509 0.000 1.344 86 G CA 0.689 45.683 45.100 -0.177 0.000 1.024 86 G HN 1.444 nan 8.290 nan 0.000 0.681 87 S N -1.436 114.062 115.700 -0.336 0.000 2.615 87 S HA 0.711 5.182 4.470 0.001 0.000 0.269 87 S C 0.277 174.932 174.600 0.091 0.000 1.161 87 S CA 0.271 58.269 58.200 -0.336 0.000 0.817 87 S CB 1.880 64.979 63.200 -0.169 0.000 1.131 87 S HN 0.626 nan 8.310 nan 0.000 0.467 88 K N 0.340 120.849 120.400 0.180 0.000 2.097 88 K HA -0.036 4.285 4.320 0.001 0.000 0.205 88 K C 1.213 177.848 176.600 0.058 0.000 1.050 88 K CA 1.530 57.983 56.287 0.277 0.000 0.938 88 K CB -0.251 32.383 32.500 0.223 0.000 0.718 88 K HN 0.608 nan 8.250 nan 0.000 0.442 89 E N 0.586 120.800 120.200 0.023 0.000 2.265 89 E HA -0.138 4.212 4.350 0.001 0.000 0.196 89 E C -0.158 176.412 176.600 -0.049 0.000 0.996 89 E CA 0.934 57.324 56.400 -0.016 0.000 0.832 89 E CB 0.082 29.775 29.700 -0.011 0.000 0.756 89 E HN 0.187 nan 8.360 nan 0.000 0.491 90 D N -0.777 119.585 120.400 -0.064 0.000 2.823 90 D HA 0.146 4.786 4.640 0.001 0.000 0.255 90 D C -2.828 173.416 176.300 -0.094 0.000 1.257 90 D CA -1.990 51.966 54.000 -0.074 0.000 0.803 90 D CB 0.539 41.314 40.800 -0.042 0.000 1.384 90 D HN -0.225 nan 8.370 nan 0.000 0.541 91 P HA 0.166 nan 4.420 nan 0.000 0.271 91 P C -0.760 176.481 177.300 -0.098 0.000 1.226 91 P CA -0.052 62.835 63.100 -0.356 0.000 0.765 91 P CB 0.710 31.837 31.700 -0.955 0.000 0.835 92 Q N 1.358 121.188 119.800 0.050 0.000 2.347 92 Q HA 0.273 4.613 4.340 0.001 0.000 0.262 92 Q C 0.278 176.329 176.000 0.084 0.000 0.980 92 Q CA -0.254 55.568 55.803 0.031 0.000 0.867 92 Q CB 0.832 29.521 28.738 -0.081 0.000 1.242 92 Q HN 0.447 nan 8.270 nan 0.000 0.453 93 T N 0.514 115.176 114.554 0.179 0.000 3.264 93 T HA 0.380 4.730 4.350 0.001 0.000 0.257 93 T C -0.198 174.729 174.700 0.377 0.000 0.976 93 T CA -0.330 61.908 62.100 0.230 0.000 0.908 93 T CB -0.594 68.395 68.868 0.202 0.000 1.082 93 T HN 0.437 nan 8.240 nan 0.000 0.567 94 F N -0.867 119.232 119.950 0.248 0.000 2.831 94 F HA 0.757 5.285 4.527 0.001 0.000 0.318 94 F C -2.047 173.901 175.800 0.247 0.000 1.174 94 F CA -2.131 55.959 58.000 0.150 0.000 0.918 94 F CB 0.962 39.902 39.000 -0.100 0.000 1.364 94 F HN 0.110 nan 8.300 nan 0.000 0.475 95 Y N -1.590 118.750 120.300 0.067 0.000 2.689 95 Y HA 0.705 5.256 4.550 0.001 0.000 0.333 95 Y C -2.228 173.622 175.900 -0.082 0.000 1.208 95 Y CA -2.309 55.674 58.100 -0.195 0.000 1.055 95 Y CB 0.583 38.922 38.460 -0.203 0.000 1.304 95 Y HN 0.650 nan 8.280 nan 0.000 0.455 96 Y N 1.495 122.007 120.300 0.353 0.000 2.316 96 Y HA 0.650 5.201 4.550 0.001 0.000 0.331 96 Y C 0.446 176.555 175.900 0.349 0.000 1.083 96 Y CA -0.376 57.857 58.100 0.222 0.000 1.206 96 Y CB 1.345 39.820 38.460 0.025 0.000 1.195 96 Y HN 0.845 nan 8.280 nan 0.000 0.497 97 A N 3.723 126.797 122.820 0.424 0.000 2.301 97 A HA 0.732 5.052 4.320 0.001 0.000 0.298 97 A C -0.320 177.502 177.584 0.395 0.000 1.185 97 A CA -0.426 51.849 52.037 0.398 0.000 0.830 97 A CB 0.041 19.218 19.000 0.295 0.000 1.112 97 A HN 0.702 nan 8.150 nan 0.000 0.508 98 V N -1.468 118.658 119.914 0.352 0.000 3.119 98 V HA 0.989 5.109 4.120 0.001 0.000 0.311 98 V C -0.061 176.182 176.094 0.249 0.000 1.259 98 V CA -0.584 61.888 62.300 0.287 0.000 1.067 98 V CB 1.488 33.455 31.823 0.241 0.000 1.123 98 V HN 1.725 nan 8.190 nan 0.000 0.463 99 A N 0.721 123.627 122.820 0.144 0.000 2.410 99 A HA 0.791 5.112 4.320 0.001 0.000 0.289 99 A C -0.785 176.777 177.584 -0.036 0.000 1.200 99 A CA -0.507 51.511 52.037 -0.032 0.000 0.751 99 A CB 1.028 19.988 19.000 -0.066 0.000 1.161 99 A HN 1.156 nan 8.150 nan 0.000 0.459 100 V N 2.878 122.772 119.914 -0.034 0.000 2.567 100 V HA 0.661 4.781 4.120 0.001 0.000 0.289 100 V C 0.369 176.486 176.094 0.038 0.000 1.049 100 V CA -0.189 62.138 62.300 0.045 0.000 0.969 100 V CB 1.142 33.039 31.823 0.124 0.000 0.995 100 V HN 1.097 nan 8.190 nan 0.000 0.471 101 V N 0.974 120.934 119.914 0.076 0.000 3.206 101 V HA 0.657 4.777 4.120 0.001 0.000 0.305 101 V C -0.666 175.447 176.094 0.031 0.000 1.257 101 V CA -1.328 60.992 62.300 0.035 0.000 1.057 101 V CB 2.119 33.863 31.823 -0.132 0.000 1.075 101 V HN 0.636 nan 8.190 nan 0.000 0.443 102 K N 1.227 121.586 120.400 -0.068 0.000 2.237 102 K HA 0.323 4.643 4.320 0.001 0.000 0.270 102 K C -0.178 176.311 176.600 -0.185 0.000 1.015 102 K CA -0.407 55.745 56.287 -0.225 0.000 0.949 102 K CB 1.093 33.464 32.500 -0.214 0.000 0.976 102 K HN 0.738 nan 8.250 nan 0.000 0.472 103 K N 2.273 122.550 120.400 -0.205 0.000 2.416 103 K HA -0.071 4.250 4.320 0.001 0.000 0.283 103 K C -1.013 175.516 176.600 -0.119 0.000 1.037 103 K CA 0.440 56.644 56.287 -0.139 0.000 0.995 103 K CB 0.167 32.596 32.500 -0.118 0.000 0.938 103 K HN 0.523 nan 8.250 nan 0.000 0.475 104 D N 1.906 122.243 120.400 -0.106 0.000 3.830 104 D HA -0.133 4.507 4.640 0.001 0.000 0.247 104 D C -0.500 175.759 176.300 -0.069 0.000 1.073 104 D CA 1.496 55.448 54.000 -0.081 0.000 1.116 104 D CB -1.148 39.615 40.800 -0.061 0.000 0.909 104 D HN 0.560 nan 8.370 nan 0.000 0.418 105 S N -0.278 115.374 115.700 -0.079 0.000 2.952 105 S HA 0.540 5.010 4.470 0.001 0.000 0.238 105 S C 1.152 175.783 174.600 0.052 0.000 0.780 105 S CA 0.567 58.763 58.200 -0.008 0.000 1.150 105 S CB 0.590 63.802 63.200 0.020 0.000 1.320 105 S HN 1.533 nan 8.310 nan 0.000 0.540 106 G N 2.769 111.562 108.800 -0.012 0.000 4.269 106 G HA2 -0.231 3.729 3.960 0.001 0.000 0.290 106 G HA3 -0.231 3.729 3.960 0.001 0.000 0.290 106 G C 0.038 174.949 174.900 0.018 0.000 1.570 106 G CA 0.127 45.262 45.100 0.058 0.000 1.072 106 G HN 1.488 nan 8.290 nan 0.000 0.681 107 F N 2.714 122.665 119.950 0.002 0.000 2.668 107 F HA 0.572 5.099 4.527 0.001 0.000 0.338 107 F C 0.555 176.367 175.800 0.020 0.000 1.194 107 F CA 0.209 58.218 58.000 0.016 0.000 1.385 107 F CB 0.158 39.175 39.000 0.028 0.000 1.088 107 F HN 0.675 nan 8.300 nan 0.000 0.624 108 Q N 1.430 121.312 119.800 0.137 0.000 2.683 108 Q HA 0.301 4.642 4.340 0.001 0.000 0.302 108 Q C 0.811 176.920 176.000 0.182 0.000 1.042 108 Q CA -1.002 54.839 55.803 0.063 0.000 0.773 108 Q CB 1.529 30.288 28.738 0.035 0.000 1.508 108 Q HN 0.841 nan 8.270 nan 0.000 0.459 109 M N 2.287 121.972 119.600 0.142 0.000 2.082 109 M HA -0.216 4.264 4.480 0.001 0.000 0.258 109 M C 1.377 177.788 176.300 0.185 0.000 1.071 109 M CA 2.318 57.728 55.300 0.183 0.000 1.103 109 M CB -0.687 31.994 32.600 0.135 0.000 1.307 109 M HN 0.750 nan 8.290 nan 0.000 0.409 110 N N 0.669 119.449 118.700 0.133 0.000 2.635 110 N HA -0.189 4.552 4.740 0.001 0.000 0.191 110 N C -0.173 175.415 175.510 0.131 0.000 1.155 110 N CA 1.046 54.167 53.050 0.118 0.000 0.927 110 N CB -0.714 37.821 38.487 0.079 0.000 0.976 110 N HN 0.782 nan 8.380 nan 0.000 0.448 111 Q N -0.445 119.453 119.800 0.162 0.000 2.366 111 Q HA 0.322 4.663 4.340 0.001 0.000 0.356 111 Q C -0.245 175.849 176.000 0.157 0.000 0.866 111 Q CA -0.219 55.666 55.803 0.136 0.000 1.109 111 Q CB -0.135 28.673 28.738 0.118 0.000 1.361 111 Q HN 0.122 nan 8.270 nan 0.000 0.404 112 L N 0.808 122.155 121.223 0.207 0.000 2.737 112 L HA 0.309 4.649 4.340 0.001 0.000 0.236 112 L C 0.466 177.340 176.870 0.006 0.000 1.219 112 L CA -0.136 54.848 54.840 0.241 0.000 1.021 112 L CB 0.078 42.438 42.059 0.501 0.000 1.291 112 L HN 0.263 nan 8.230 nan 0.000 0.470 113 R N 0.085 120.422 120.500 -0.272 0.000 2.308 113 R HA 0.370 4.710 4.340 0.001 0.000 0.305 113 R C 1.112 177.205 176.300 -0.345 0.000 1.053 113 R CA 0.726 56.407 56.100 -0.698 0.000 0.957 113 R CB 0.831 30.716 30.300 -0.693 0.000 1.022 113 R HN 0.283 nan 8.270 nan 0.000 0.461 114 G N 2.812 111.425 108.800 -0.312 0.000 2.168 114 G HA2 -0.252 3.708 3.960 0.001 0.000 0.263 114 G HA3 -0.252 3.708 3.960 0.001 0.000 0.263 114 G C -0.213 174.673 174.900 -0.024 0.000 0.977 114 G CA 0.179 45.210 45.100 -0.114 0.000 0.659 114 G HN 0.464 nan 8.290 nan 0.000 0.533 115 K N 0.312 120.742 120.400 0.051 0.000 2.098 115 K HA 0.457 4.777 4.320 0.001 0.000 0.257 115 K C 0.470 177.091 176.600 0.034 0.000 0.999 115 K CA -0.430 55.826 56.287 -0.051 0.000 0.924 115 K CB 0.987 33.331 32.500 -0.261 0.000 1.028 115 K HN 0.265 nan 8.250 nan 0.000 0.466 116 K N 1.138 121.461 120.400 -0.129 0.000 2.227 116 K HA 0.162 4.483 4.320 0.001 0.000 0.280 116 K C -0.059 176.364 176.600 -0.295 0.000 1.041 116 K CA -0.260 55.939 56.287 -0.146 0.000 0.905 116 K CB 1.035 33.472 32.500 -0.105 0.000 1.068 116 K HN 0.690 nan 8.250 nan 0.000 0.470 117 S N 1.206 116.654 115.700 -0.421 0.000 2.513 117 S HA 0.430 4.900 4.470 0.001 0.000 0.299 117 S C -0.507 173.874 174.600 -0.366 0.000 1.087 117 S CA -0.930 56.955 58.200 -0.526 0.000 1.012 117 S CB 0.956 63.544 63.200 -1.020 0.000 1.044 117 S HN 0.593 nan 8.310 nan 0.000 0.485 118 c N 5.022 123.419 118.600 -0.338 0.000 2.239 118 c HA 0.574 5.144 4.570 0.001 0.000 0.323 118 c C 0.288 174.289 174.090 -0.149 0.000 1.205 118 c CA -0.710 55.496 56.329 -0.204 0.000 1.584 118 c CB -1.454 40.941 42.510 -0.191 0.000 2.201 118 c HN 0.854 nan 8.230 nan 0.000 0.475 119 H N 1.286 120.481 119.070 0.209 0.000 2.496 119 H HA 0.256 4.813 4.556 0.001 0.000 0.342 119 H C 1.179 176.601 175.328 0.156 0.000 1.170 119 H CA 0.046 56.257 56.048 0.271 0.000 1.274 119 H CB 1.333 31.317 29.762 0.370 0.000 1.538 119 H HN 0.661 nan 8.280 nan 0.000 0.542 120 T N -0.313 114.370 114.554 0.216 0.000 2.770 120 T HA 0.153 4.504 4.350 0.001 0.000 0.263 120 T C 1.041 175.702 174.700 -0.066 0.000 1.039 120 T CA 0.621 62.702 62.100 -0.033 0.000 1.142 120 T CB 0.077 68.807 68.868 -0.229 0.000 0.868 120 T HN 0.777 nan 8.240 nan 0.000 0.435 121 G N 0.453 109.283 108.800 0.050 0.000 2.442 121 G HA2 0.450 4.411 3.960 0.001 0.000 0.296 121 G HA3 0.450 4.411 3.960 0.001 0.000 0.296 121 G C -1.777 173.089 174.900 -0.055 0.000 1.564 121 G CA -1.059 44.064 45.100 0.038 0.000 0.828 121 G HN 0.405 nan 8.290 nan 0.000 0.571 122 L N 1.890 122.975 121.223 -0.231 0.000 2.562 122 L HA 0.458 4.799 4.340 0.001 0.000 0.271 122 L C 1.525 178.154 176.870 -0.402 0.000 1.167 122 L CA 2.525 56.974 54.840 -0.651 0.000 0.917 122 L CB 0.299 42.016 42.059 -0.569 0.000 1.187 122 L HN 2.091 nan 8.230 nan 0.000 0.482 123 G N 3.589 112.144 108.800 -0.409 0.000 2.254 123 G HA2 -0.244 3.716 3.960 0.001 0.000 0.225 123 G HA3 -0.244 3.716 3.960 0.001 0.000 0.225 123 G C 0.716 175.669 174.900 0.088 0.000 1.003 123 G CA 0.106 45.179 45.100 -0.045 0.000 0.622 123 G HN 0.625 nan 8.290 nan 0.000 0.507 124 R N 1.095 121.628 120.500 0.055 0.000 2.738 124 R HA 0.511 4.852 4.340 0.001 0.000 0.268 124 R C 1.563 178.004 176.300 0.236 0.000 1.062 124 R CA 0.325 56.475 56.100 0.083 0.000 1.158 124 R CB 0.503 30.791 30.300 -0.022 0.000 1.046 124 R HN 0.210 nan 8.270 nan 0.000 0.493 125 S N 1.331 117.192 115.700 0.269 0.000 2.361 125 S HA -0.212 4.258 4.470 0.001 0.000 0.214 125 S C 1.895 176.666 174.600 0.286 0.000 1.034 125 S CA 1.625 60.025 58.200 0.334 0.000 1.025 125 S CB -0.263 63.130 63.200 0.323 0.000 0.996 125 S HN 0.771 nan 8.310 nan 0.000 0.422 126 A N 1.016 124.040 122.820 0.341 0.000 1.897 126 A HA 0.178 4.498 4.320 0.001 0.000 0.215 126 A C 2.283 180.069 177.584 0.338 0.000 1.181 126 A CA 1.584 53.835 52.037 0.356 0.000 0.620 126 A CB -1.310 18.000 19.000 0.517 0.000 0.821 126 A HN 0.545 nan 8.150 nan 0.000 0.443 127 G N -2.653 106.337 108.800 0.318 0.000 2.471 127 G HA2 -0.108 3.852 3.960 0.001 0.000 0.219 127 G HA3 -0.108 3.852 3.960 0.001 0.000 0.219 127 G C 1.246 176.404 174.900 0.431 0.000 1.125 127 G CA 1.020 46.341 45.100 0.369 0.000 0.775 127 G HN 0.644 nan 8.290 nan 0.000 0.548 128 W N -0.536 120.817 121.300 0.088 0.000 5.029 128 W HA 0.081 4.741 4.660 0.001 0.000 0.184 128 W C 1.535 178.047 176.519 -0.012 0.000 1.092 128 W CA 0.132 57.471 57.345 -0.008 0.000 2.098 128 W CB -0.288 29.149 29.460 -0.038 0.000 0.777 128 W HN 0.054 nan 8.180 nan 0.000 1.010 129 N N 1.662 120.509 118.700 0.244 0.000 2.104 129 N HA -0.180 4.561 4.740 0.001 0.000 0.190 129 N C 1.596 177.135 175.510 0.049 0.000 1.024 129 N CA 2.177 55.326 53.050 0.165 0.000 0.853 129 N CB -0.648 38.025 38.487 0.311 0.000 1.008 129 N HN 0.116 nan 8.380 nan 0.000 0.424 130 I N 1.561 122.172 120.570 0.070 0.000 2.130 130 I HA -0.127 4.043 4.170 0.001 0.000 0.234 130 I C -0.638 175.442 176.117 -0.061 0.000 1.067 130 I CA 1.295 62.611 61.300 0.026 0.000 1.339 130 I CB -2.339 35.699 38.000 0.063 0.000 1.073 130 I HN 0.060 nan 8.210 nan 0.000 0.405 131 P HA -0.164 nan 4.420 nan 0.000 0.215 131 P C 1.980 179.083 177.300 -0.329 0.000 1.157 131 P CA 1.672 64.627 63.100 -0.241 0.000 0.874 131 P CB -0.101 31.147 31.700 -0.753 0.000 0.790 132 I N 0.344 120.605 120.570 -0.515 0.000 2.179 132 I HA -0.131 4.040 4.170 0.001 0.000 0.242 132 I C 2.774 178.699 176.117 -0.321 0.000 1.088 132 I CA 1.875 62.823 61.300 -0.587 0.000 1.357 132 I CB -2.412 34.924 38.000 -1.106 0.000 1.051 132 I HN 0.028 nan 8.210 nan 0.000 0.409 133 G N 1.145 109.807 108.800 -0.230 0.000 2.475 133 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 133 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 133 G C 1.650 176.508 174.900 -0.070 0.000 1.125 133 G CA 0.251 45.281 45.100 -0.118 0.000 0.755 133 G HN 0.237 nan 8.290 nan 0.000 0.565 134 L N -0.279 120.896 121.223 -0.080 0.000 2.275 134 L HA 0.162 4.502 4.340 0.001 0.000 0.215 134 L C 2.325 179.167 176.870 -0.046 0.000 1.119 134 L CA 1.211 56.028 54.840 -0.038 0.000 0.790 134 L CB -0.418 41.638 42.059 -0.005 0.000 0.919 134 L HN 0.307 nan 8.230 nan 0.000 0.443 135 L N -3.971 117.180 121.223 -0.120 0.000 2.858 135 L HA 0.021 4.362 4.340 0.001 0.000 0.251 135 L C 2.001 178.710 176.870 -0.267 0.000 1.149 135 L CA -0.238 54.473 54.840 -0.214 0.000 0.955 135 L CB -0.543 41.287 42.059 -0.383 0.000 1.289 135 L HN -0.045 nan 8.230 nan 0.000 0.542 136 Y N 1.497 121.628 120.300 -0.281 0.000 2.038 136 Y HA -0.469 4.081 4.550 0.001 0.000 0.266 136 Y C 2.444 178.226 175.900 -0.196 0.000 1.220 136 Y CA 2.311 60.269 58.100 -0.238 0.000 1.107 136 Y CB -0.526 37.837 38.460 -0.161 0.000 0.932 136 Y HN 0.229 nan 8.280 nan 0.000 0.500 137 c N 0.606 119.140 118.600 -0.109 0.000 2.468 137 c HA -0.071 4.499 4.570 0.001 0.000 0.277 137 c C 2.042 176.042 174.090 -0.151 0.000 1.400 137 c CA 0.812 57.047 56.329 -0.157 0.000 1.770 137 c CB -0.937 41.586 42.510 0.022 0.000 1.905 137 c HN 0.615 nan 8.230 nan 0.000 0.519 138 D N 0.813 121.127 120.400 -0.142 0.000 2.348 138 D HA 0.102 4.742 4.640 0.001 0.000 0.211 138 D C 0.848 177.126 176.300 -0.038 0.000 0.998 138 D CA 0.260 54.228 54.000 -0.053 0.000 0.873 138 D CB -0.020 40.792 40.800 0.022 0.000 0.925 138 D HN 0.460 nan 8.370 nan 0.000 0.524 139 L N 2.345 123.390 121.223 -0.297 0.000 2.503 139 L HA 0.042 4.382 4.340 0.001 0.000 0.287 139 L C -1.914 174.923 176.870 -0.055 0.000 1.252 139 L CA -0.946 53.733 54.840 -0.268 0.000 0.835 139 L CB -0.401 41.391 42.059 -0.445 0.000 1.099 139 L HN -0.140 nan 8.230 nan 0.000 0.516 140 P HA 0.162 nan 4.420 nan 0.000 0.284 140 P C -1.089 176.185 177.300 -0.043 0.000 1.253 140 P CA -0.594 62.513 63.100 0.012 0.000 0.800 140 P CB 0.702 32.427 31.700 0.043 0.000 0.961 141 E N 3.412 123.584 120.200 -0.047 0.000 2.398 141 E HA 0.162 4.512 4.350 0.001 0.000 0.263 141 E C -1.626 174.959 176.600 -0.025 0.000 1.046 141 E CA -1.268 55.099 56.400 -0.054 0.000 0.908 141 E CB -0.364 29.310 29.700 -0.044 0.000 0.963 141 E HN 0.454 nan 8.360 nan 0.000 0.431 142 P HA 0.160 nan 4.420 nan 0.000 0.279 142 P C -0.309 176.956 177.300 -0.060 0.000 1.239 142 P CA -0.300 62.781 63.100 -0.032 0.000 0.789 142 P CB 0.817 32.516 31.700 -0.003 0.000 0.933 143 R N 1.165 121.601 120.500 -0.107 0.000 2.363 143 R HA 0.169 4.509 4.340 0.001 0.000 0.236 143 R C 0.608 176.862 176.300 -0.077 0.000 0.966 143 R CA 0.186 56.176 56.100 -0.182 0.000 1.100 143 R CB 0.060 30.112 30.300 -0.413 0.000 1.125 143 R HN 0.432 nan 8.270 nan 0.000 0.514 144 K N 1.245 121.633 120.400 -0.019 0.000 2.535 144 K HA 0.315 4.635 4.320 0.001 0.000 0.251 144 K C -2.741 173.886 176.600 0.044 0.000 0.942 144 K CA -1.921 54.382 56.287 0.026 0.000 0.798 144 K CB 2.060 34.587 32.500 0.045 0.000 1.267 144 K HN -0.204 nan 8.250 nan 0.000 0.434 145 P HA 0.074 nan 4.420 nan 0.000 0.274 145 P C 0.513 177.794 177.300 -0.032 0.000 1.231 145 P CA -0.672 62.453 63.100 0.041 0.000 0.790 145 P CB 0.704 32.463 31.700 0.099 0.000 0.951 146 L N 2.075 123.287 121.223 -0.018 0.000 1.990 146 L HA -0.250 4.091 4.340 0.001 0.000 0.213 146 L C 1.994 178.823 176.870 -0.068 0.000 1.072 146 L CA 2.105 56.949 54.840 0.006 0.000 0.755 146 L CB -1.128 41.007 42.059 0.126 0.000 0.889 146 L HN 0.358 nan 8.230 nan 0.000 0.432 147 E N -0.378 119.663 120.200 -0.265 0.000 2.114 147 E HA -0.309 4.041 4.350 0.001 0.000 0.199 147 E C 2.242 178.585 176.600 -0.427 0.000 1.008 147 E CA 1.891 57.979 56.400 -0.520 0.000 0.810 147 E CB -0.271 28.559 29.700 -1.450 0.000 0.739 147 E HN 0.423 nan 8.360 nan 0.000 0.456 148 K N -0.257 119.905 120.400 -0.396 0.000 2.057 148 K HA -0.106 4.214 4.320 0.001 0.000 0.207 148 K C 2.026 178.649 176.600 0.037 0.000 1.049 148 K CA 1.297 57.594 56.287 0.016 0.000 0.931 148 K CB -0.122 32.470 32.500 0.155 0.000 0.714 148 K HN 0.175 nan 8.250 nan 0.000 0.440 149 A N 0.147 122.958 122.820 -0.015 0.000 1.970 149 A HA -0.042 4.278 4.320 0.001 0.000 0.216 149 A C 2.116 179.693 177.584 -0.013 0.000 1.170 149 A CA 1.042 53.067 52.037 -0.021 0.000 0.645 149 A CB -0.245 18.701 19.000 -0.090 0.000 0.816 149 A HN 0.146 nan 8.150 nan 0.000 0.447 150 V N -0.052 119.857 119.914 -0.008 0.000 2.515 150 V HA -0.187 3.933 4.120 0.001 0.000 0.250 150 V C 2.970 179.191 176.094 0.211 0.000 1.058 150 V CA 1.590 63.911 62.300 0.036 0.000 1.064 150 V CB -1.204 30.678 31.823 0.098 0.000 0.675 150 V HN 0.596 nan 8.190 nan 0.000 0.461 151 A N 1.159 124.097 122.820 0.197 0.000 1.841 151 A HA -0.261 4.059 4.320 0.001 0.000 0.216 151 A C 2.025 179.736 177.584 0.211 0.000 1.199 151 A CA 2.306 54.486 52.037 0.240 0.000 0.621 151 A CB -0.910 18.218 19.000 0.213 0.000 0.835 151 A HN 0.567 nan 8.150 nan 0.000 0.445 152 N N -0.986 117.804 118.700 0.151 0.000 2.258 152 N HA -0.159 4.581 4.740 0.001 0.000 0.187 152 N C 1.241 176.798 175.510 0.077 0.000 1.012 152 N CA 1.457 54.571 53.050 0.106 0.000 0.870 152 N CB -0.633 37.903 38.487 0.081 0.000 0.977 152 N HN 0.567 nan 8.380 nan 0.000 0.434 153 F N -0.087 119.805 119.950 -0.097 0.000 2.206 153 F HA 0.105 4.632 4.527 0.001 0.000 0.298 153 F C 0.466 176.076 175.800 -0.317 0.000 1.090 153 F CA 0.557 58.398 58.000 -0.263 0.000 1.323 153 F CB 0.085 38.823 39.000 -0.437 0.000 1.028 153 F HN -0.214 nan 8.300 nan 0.000 0.492 154 F N -0.545 119.501 119.950 0.159 0.000 2.403 154 F HA 0.261 4.788 4.527 0.001 0.000 0.326 154 F C 1.226 177.035 175.800 0.016 0.000 1.099 154 F CA -0.738 57.302 58.000 0.066 0.000 1.036 154 F CB 0.472 39.573 39.000 0.168 0.000 1.336 154 F HN -0.248 nan 8.300 nan 0.000 0.497 155 S N -0.109 115.721 115.700 0.216 0.000 2.560 155 S HA 0.625 5.096 4.470 0.001 0.000 0.227 155 S C -0.146 174.522 174.600 0.112 0.000 1.280 155 S CA -0.011 58.256 58.200 0.113 0.000 1.260 155 S CB -0.606 62.619 63.200 0.041 0.000 1.002 155 S HN 1.392 nan 8.310 nan 0.000 0.509 156 G N 0.378 109.279 108.800 0.169 0.000 2.697 156 G HA2 0.297 4.258 3.960 0.001 0.000 0.684 156 G HA3 0.297 4.258 3.960 0.001 0.000 0.684 156 G C -0.795 174.172 174.900 0.111 0.000 1.274 156 G CA -0.559 44.620 45.100 0.132 0.000 0.806 156 G HN 0.714 nan 8.290 nan 0.000 0.644 157 S N -1.166 114.615 115.700 0.136 0.000 2.625 157 S HA 0.771 5.242 4.470 0.001 0.000 0.271 157 S C -0.945 173.754 174.600 0.165 0.000 1.161 157 S CA -0.099 58.183 58.200 0.136 0.000 0.820 157 S CB 2.039 65.402 63.200 0.271 0.000 1.137 157 S HN 1.923 nan 8.310 nan 0.000 0.470 158 c N 2.351 121.066 118.600 0.192 0.000 2.344 158 c HA 0.843 5.413 4.570 0.001 0.000 0.326 158 c C -0.260 174.032 174.090 0.337 0.000 1.201 158 c CA -0.243 56.223 56.329 0.228 0.000 1.410 158 c CB -0.999 41.621 42.510 0.183 0.000 2.070 158 c HN 0.894 nan 8.230 nan 0.000 0.445 159 A N 8.029 131.014 122.820 0.274 0.000 2.536 159 A HA 0.686 5.006 4.320 0.001 0.000 0.329 159 A C -2.789 174.866 177.584 0.119 0.000 1.321 159 A CA -1.194 50.958 52.037 0.192 0.000 0.804 159 A CB 0.268 19.283 19.000 0.025 0.000 1.126 159 A HN 0.716 nan 8.150 nan 0.000 0.480 160 P HA 0.243 nan 4.420 nan 0.000 0.266 160 P C 0.472 177.874 177.300 0.170 0.000 1.195 160 P CA 0.315 63.562 63.100 0.245 0.000 0.768 160 P CB 0.278 32.258 31.700 0.465 0.000 0.838 161 c N 0.631 119.321 118.600 0.150 0.000 5.538 161 c HA -0.140 4.430 4.570 0.001 0.000 0.254 161 c C 1.305 175.421 174.090 0.044 0.000 1.712 161 c CA 0.255 56.653 56.329 0.115 0.000 1.530 161 c CB -2.626 40.022 42.510 0.230 0.000 2.410 161 c HN 0.798 nan 8.230 nan 0.000 0.564 162 A N 0.811 123.635 122.820 0.008 0.000 2.366 162 A HA 0.434 4.754 4.320 0.001 0.000 0.250 162 A C 0.354 177.992 177.584 0.090 0.000 1.099 162 A CA 0.901 52.945 52.037 0.012 0.000 0.794 162 A CB 0.131 19.117 19.000 -0.024 0.000 1.056 162 A HN 0.518 nan 8.150 nan 0.000 0.499 163 D N 0.885 121.386 120.400 0.169 0.000 2.422 163 D HA 0.261 4.901 4.640 0.001 0.000 0.227 163 D C 1.437 177.807 176.300 0.116 0.000 1.190 163 D CA 0.652 54.727 54.000 0.125 0.000 0.905 163 D CB 0.581 41.443 40.800 0.103 0.000 1.034 163 D HN 0.525 nan 8.370 nan 0.000 0.507 164 G N 2.708 111.555 108.800 0.078 0.000 2.475 164 G HA2 -0.318 3.643 3.960 0.001 0.000 0.220 164 G HA3 -0.318 3.643 3.960 0.001 0.000 0.220 164 G C 1.442 176.355 174.900 0.022 0.000 1.125 164 G CA 1.540 46.681 45.100 0.068 0.000 0.755 164 G HN 0.578 nan 8.290 nan 0.000 0.565 165 T N -2.965 111.575 114.554 -0.024 0.000 3.043 165 T HA 0.043 4.393 4.350 0.001 0.000 0.263 165 T C 1.735 176.351 174.700 -0.141 0.000 1.094 165 T CA 1.458 63.522 62.100 -0.060 0.000 1.127 165 T CB 0.027 68.862 68.868 -0.056 0.000 0.905 165 T HN 0.166 nan 8.240 nan 0.000 0.490 166 D N 0.257 120.498 120.400 -0.265 0.000 2.197 166 D HA 0.129 4.770 4.640 0.001 0.000 0.212 166 D C -0.428 175.444 176.300 -0.712 0.000 0.963 166 D CA 0.761 54.387 54.000 -0.622 0.000 0.864 166 D CB 0.221 40.404 40.800 -1.028 0.000 1.009 166 D HN 0.472 nan 8.370 nan 0.000 0.479 167 F N 0.299 120.274 119.950 0.040 0.000 2.453 167 F HA 0.319 4.846 4.527 0.001 0.000 0.358 167 F C -1.937 173.903 175.800 0.066 0.000 1.129 167 F CA -1.998 56.037 58.000 0.058 0.000 1.200 167 F CB 1.612 40.653 39.000 0.068 0.000 1.431 167 F HN -0.178 nan 8.300 nan 0.000 0.503 168 P HA -0.110 nan 4.420 nan 0.000 0.229 168 P C 1.422 178.806 177.300 0.140 0.000 1.160 168 P CA 0.973 64.143 63.100 0.117 0.000 0.777 168 P CB 0.317 32.059 31.700 0.070 0.000 0.814 169 Q N -0.587 119.317 119.800 0.173 0.000 2.432 169 Q HA 0.101 4.441 4.340 0.001 0.000 0.205 169 Q C 1.421 177.541 176.000 0.200 0.000 0.945 169 Q CA 0.329 56.235 55.803 0.171 0.000 0.924 169 Q CB -0.309 28.532 28.738 0.172 0.000 1.016 169 Q HN 0.259 nan 8.270 nan 0.000 0.503 170 L N -0.580 120.776 121.223 0.223 0.000 2.645 170 L HA 0.030 4.371 4.340 0.001 0.000 0.235 170 L C 0.659 177.647 176.870 0.196 0.000 1.150 170 L CA -0.109 54.868 54.840 0.229 0.000 0.911 170 L CB 0.383 42.572 42.059 0.217 0.000 1.077 170 L HN 0.313 nan 8.230 nan 0.000 0.438 171 c N -2.055 116.647 118.600 0.171 0.000 3.772 171 c HA 0.042 4.613 4.570 0.001 0.000 0.293 171 c C 2.167 176.340 174.090 0.138 0.000 1.659 171 c CA -0.601 55.819 56.329 0.152 0.000 1.810 171 c CB -0.057 42.530 42.510 0.129 0.000 3.059 171 c HN 0.499 nan 8.230 nan 0.000 0.617 172 Q N 0.887 120.767 119.800 0.133 0.000 2.181 172 Q HA -0.168 4.173 4.340 0.001 0.000 0.205 172 Q C 1.500 177.568 176.000 0.114 0.000 0.980 172 Q CA 1.547 57.417 55.803 0.112 0.000 0.862 172 Q CB 0.087 28.887 28.738 0.105 0.000 0.905 172 Q HN 0.509 nan 8.270 nan 0.000 0.429 173 L N -0.552 120.748 121.223 0.128 0.000 2.477 173 L HA 0.068 4.408 4.340 0.001 0.000 0.220 173 L C 0.692 177.723 176.870 0.267 0.000 1.106 173 L CA 0.412 55.338 54.840 0.143 0.000 0.851 173 L CB 0.544 42.638 42.059 0.057 0.000 0.994 173 L HN 0.426 nan 8.230 nan 0.000 0.462 174 c N -2.977 115.768 118.600 0.241 0.000 3.123 174 c HA 0.556 5.127 4.570 0.001 0.000 0.284 174 c C -2.631 171.553 174.090 0.157 0.000 1.076 174 c CA -2.466 54.016 56.329 0.255 0.000 1.416 174 c CB 0.031 42.739 42.510 0.330 0.000 1.841 174 c HN 0.012 nan 8.230 nan 0.000 0.501 175 P HA 0.279 nan 4.420 nan 0.000 0.264 175 P C 1.318 178.662 177.300 0.073 0.000 1.179 175 P CA 2.759 65.910 63.100 0.085 0.000 0.763 175 P CB 0.356 32.094 31.700 0.063 0.000 0.806 176 G N 1.941 110.780 108.800 0.065 0.000 2.253 176 G HA2 -0.347 3.613 3.960 0.001 0.000 0.251 176 G HA3 -0.347 3.613 3.960 0.001 0.000 0.251 176 G C 0.508 175.445 174.900 0.062 0.000 0.998 176 G CA -0.153 44.977 45.100 0.050 0.000 0.621 176 G HN 0.714 nan 8.290 nan 0.000 0.524 177 c N 1.160 119.816 118.600 0.093 0.000 3.563 177 c HA 0.035 4.605 4.570 0.001 0.000 0.284 177 c C 1.841 175.987 174.090 0.094 0.000 1.356 177 c CA 0.569 56.967 56.329 0.114 0.000 2.166 177 c CB -2.064 40.511 42.510 0.108 0.000 1.399 177 c HN 1.917 nan 8.230 nan 0.000 0.583 178 G N -0.049 108.798 108.800 0.079 0.000 2.414 178 G HA2 0.257 4.217 3.960 0.001 0.000 0.236 178 G HA3 0.257 4.217 3.960 0.001 0.000 0.236 178 G C 0.525 175.419 174.900 -0.011 0.000 1.293 178 G CA 0.438 45.548 45.100 0.017 0.000 0.869 178 G HN 1.071 nan 8.290 nan 0.000 0.556 179 c N 3.010 121.541 118.600 -0.115 0.000 2.422 179 c HA 0.711 5.281 4.570 0.001 0.000 0.301 179 c C 0.829 174.565 174.090 -0.590 0.000 1.444 179 c CA -0.015 56.201 56.329 -0.188 0.000 1.771 179 c CB -2.522 39.989 42.510 0.003 0.000 2.834 179 c HN 0.986 nan 8.230 nan 0.000 0.545 180 S N -1.459 113.684 115.700 -0.928 0.000 2.615 180 S HA 0.325 4.795 4.470 0.001 0.000 0.269 180 S C 0.693 174.865 174.600 -0.713 0.000 1.161 180 S CA 0.451 58.110 58.200 -0.902 0.000 0.817 180 S CB 0.757 63.745 63.200 -0.352 0.000 1.131 180 S HN 0.496 nan 8.310 nan 0.000 0.467 181 T N -0.043 114.398 114.554 -0.188 0.000 2.946 181 T HA -0.062 4.288 4.350 0.001 0.000 0.271 181 T C 1.715 176.547 174.700 0.220 0.000 1.104 181 T CA 1.150 63.404 62.100 0.256 0.000 1.114 181 T CB -0.693 68.440 68.868 0.442 0.000 0.867 181 T HN 0.420 nan 8.240 nan 0.000 0.513 182 L N 2.069 123.316 121.223 0.039 0.000 1.978 182 L HA -0.020 4.320 4.340 0.001 0.000 0.218 182 L C 1.366 178.273 176.870 0.062 0.000 1.075 182 L CA 1.270 56.126 54.840 0.027 0.000 0.767 182 L CB -1.754 40.255 42.059 -0.083 0.000 0.890 182 L HN 0.421 nan 8.230 nan 0.000 0.434 183 N N 0.851 119.573 118.700 0.036 0.000 2.374 183 N HA -0.123 4.618 4.740 0.001 0.000 0.269 183 N C 1.103 176.704 175.510 0.152 0.000 1.310 183 N CA 0.453 53.554 53.050 0.085 0.000 0.877 183 N CB 0.584 39.150 38.487 0.131 0.000 1.096 183 N HN 0.469 nan 8.380 nan 0.000 0.484 184 Q N 3.187 123.000 119.800 0.022 0.000 2.435 184 Q HA -0.083 4.258 4.340 0.001 0.000 0.207 184 Q C 0.018 176.094 176.000 0.128 0.000 0.956 184 Q CA 1.081 56.886 55.803 0.004 0.000 0.917 184 Q CB -0.061 28.561 28.738 -0.193 0.000 0.997 184 Q HN 0.602 nan 8.270 nan 0.000 0.497 185 Y N -0.171 120.232 120.300 0.172 0.000 2.485 185 Y HA 0.267 4.817 4.550 0.001 0.000 0.260 185 Y C -0.037 175.980 175.900 0.196 0.000 1.173 185 Y CA -1.921 56.271 58.100 0.154 0.000 1.252 185 Y CB -0.085 38.448 38.460 0.121 0.000 1.123 185 Y HN 0.155 nan 8.280 nan 0.000 0.524 186 F N 0.963 121.053 119.950 0.233 0.000 2.389 186 F HA 0.534 5.061 4.527 0.001 0.000 0.337 186 F C 0.939 176.835 175.800 0.160 0.000 1.112 186 F CA 0.494 58.599 58.000 0.174 0.000 1.192 186 F CB 0.397 39.482 39.000 0.142 0.000 1.185 186 F HN 0.260 nan 8.300 nan 0.000 0.552 187 G N 4.500 112.706 108.800 -0.990 0.000 2.782 187 G HA2 -0.344 3.617 3.960 0.001 0.000 0.228 187 G HA3 -0.344 3.617 3.960 0.001 0.000 0.228 187 G C -0.118 174.632 174.900 -0.249 0.000 1.372 187 G CA 0.069 44.664 45.100 -0.841 0.000 0.862 187 G HN 0.808 nan 8.290 nan 0.000 0.547 188 Y N 0.946 121.167 120.300 -0.131 0.000 2.128 188 Y HA -0.088 4.462 4.550 0.001 0.000 0.284 188 Y C 3.410 179.313 175.900 0.005 0.000 1.154 188 Y CA 2.904 60.975 58.100 -0.049 0.000 1.149 188 Y CB -0.635 37.764 38.460 -0.101 0.000 0.976 188 Y HN 0.858 nan 8.280 nan 0.000 0.505 189 S N -0.652 115.162 115.700 0.189 0.000 2.436 189 S HA -0.025 4.445 4.470 0.001 0.000 0.228 189 S C 2.292 177.027 174.600 0.226 0.000 1.014 189 S CA 0.814 59.114 58.200 0.167 0.000 0.950 189 S CB -0.895 62.367 63.200 0.103 0.000 0.784 189 S HN 0.411 nan 8.310 nan 0.000 0.504 190 G N 1.460 110.378 108.800 0.196 0.000 2.404 190 G HA2 0.088 4.049 3.960 0.001 0.000 0.215 190 G HA3 0.088 4.049 3.960 0.001 0.000 0.215 190 G C 1.735 176.782 174.900 0.245 0.000 1.174 190 G CA 0.740 45.997 45.100 0.262 0.000 0.780 190 G HN 0.770 nan 8.290 nan 0.000 0.537 191 A N 0.396 123.310 122.820 0.157 0.000 1.908 191 A HA 0.016 4.336 4.320 0.001 0.000 0.218 191 A C 2.197 179.819 177.584 0.064 0.000 1.181 191 A CA 1.699 53.792 52.037 0.093 0.000 0.627 191 A CB -0.586 18.481 19.000 0.112 0.000 0.818 191 A HN 0.435 nan 8.150 nan 0.000 0.445 192 F N 0.513 120.462 119.950 -0.002 0.000 2.146 192 F HA -0.098 4.429 4.527 0.001 0.000 0.298 192 F C 2.150 177.929 175.800 -0.035 0.000 1.096 192 F CA 2.112 60.083 58.000 -0.049 0.000 1.275 192 F CB -0.166 38.785 39.000 -0.082 0.000 1.008 192 F HN 0.167 nan 8.300 nan 0.000 0.480 193 K N -0.253 120.172 120.400 0.041 0.000 2.103 193 K HA -0.270 4.050 4.320 0.001 0.000 0.207 193 K C 2.417 178.953 176.600 -0.107 0.000 1.048 193 K CA 1.504 57.800 56.287 0.015 0.000 0.930 193 K CB -0.796 31.863 32.500 0.265 0.000 0.716 193 K HN 0.514 nan 8.250 nan 0.000 0.444 194 c N 0.822 119.228 118.600 -0.323 0.000 2.422 194 c HA -0.089 4.481 4.570 0.001 0.000 0.279 194 c C 2.458 176.276 174.090 -0.453 0.000 1.305 194 c CA 0.693 56.521 56.329 -0.835 0.000 1.757 194 c CB -0.869 41.094 42.510 -0.912 0.000 1.962 194 c HN 0.594 nan 8.230 nan 0.000 0.499 195 L N 1.628 122.633 121.223 -0.364 0.000 2.068 195 L HA 0.062 4.403 4.340 0.001 0.000 0.204 195 L C 2.560 179.285 176.870 -0.241 0.000 1.076 195 L CA 2.394 57.066 54.840 -0.280 0.000 0.753 195 L CB -1.190 40.717 42.059 -0.252 0.000 0.910 195 L HN 0.397 nan 8.230 nan 0.000 0.439 196 K N -0.449 119.718 120.400 -0.389 0.000 2.059 196 K HA -0.235 4.086 4.320 0.001 0.000 0.212 196 K C 1.072 177.619 176.600 -0.088 0.000 1.050 196 K CA 2.153 58.308 56.287 -0.220 0.000 0.927 196 K CB -0.248 32.046 32.500 -0.342 0.000 0.714 196 K HN 0.380 nan 8.250 nan 0.000 0.447 197 D N -0.693 119.656 120.400 -0.085 0.000 2.336 197 D HA 0.071 4.711 4.640 0.001 0.000 0.229 197 D C 0.804 177.086 176.300 -0.030 0.000 1.061 197 D CA 0.948 54.940 54.000 -0.013 0.000 0.875 197 D CB 0.265 41.111 40.800 0.077 0.000 0.904 197 D HN 0.559 nan 8.370 nan 0.000 0.525 198 G N 0.745 109.503 108.800 -0.070 0.000 2.187 198 G HA2 -0.364 3.596 3.960 0.001 0.000 0.261 198 G HA3 -0.364 3.596 3.960 0.001 0.000 0.261 198 G C 1.258 176.120 174.900 -0.063 0.000 1.000 198 G CA 0.630 45.693 45.100 -0.062 0.000 0.718 198 G HN 0.504 nan 8.290 nan 0.000 0.519 199 A N -0.750 122.014 122.820 -0.093 0.000 1.968 199 A HA 0.556 4.876 4.320 0.001 0.000 0.217 199 A C 1.670 179.184 177.584 -0.117 0.000 1.169 199 A CA 2.105 54.090 52.037 -0.088 0.000 0.638 199 A CB 0.001 18.925 19.000 -0.128 0.000 0.812 199 A HN 1.873 nan 8.150 nan 0.000 0.446 200 G N -2.021 106.681 108.800 -0.164 0.000 2.569 200 G HA2 0.468 4.428 3.960 0.001 0.000 0.300 200 G HA3 0.468 4.428 3.960 0.001 0.000 0.300 200 G C -0.617 174.200 174.900 -0.139 0.000 1.269 200 G CA -0.112 44.888 45.100 -0.167 0.000 0.959 200 G HN -0.014 nan 8.290 nan 0.000 0.478 201 D N -1.106 119.202 120.400 -0.155 0.000 2.327 201 D HA 0.066 4.706 4.640 0.001 0.000 0.205 201 D C 0.544 176.875 176.300 0.052 0.000 0.989 201 D CA 0.697 54.644 54.000 -0.090 0.000 0.873 201 D CB 1.426 42.013 40.800 -0.355 0.000 0.955 201 D HN 0.176 nan 8.370 nan 0.000 0.515 202 V N 0.022 119.867 119.914 -0.116 0.000 2.888 202 V HA 0.674 4.794 4.120 0.001 0.000 0.309 202 V C -1.778 174.109 176.094 -0.345 0.000 1.114 202 V CA -0.857 61.329 62.300 -0.189 0.000 0.940 202 V CB 2.035 33.690 31.823 -0.280 0.000 1.021 202 V HN 0.045 nan 8.190 nan 0.000 0.426 203 A N 5.830 128.477 122.820 -0.288 0.000 2.303 203 A HA 0.839 5.159 4.320 0.001 0.000 0.320 203 A C -1.097 176.346 177.584 -0.235 0.000 1.192 203 A CA -0.372 51.544 52.037 -0.200 0.000 0.821 203 A CB 0.606 19.592 19.000 -0.024 0.000 1.188 203 A HN 0.752 nan 8.150 nan 0.000 0.492 204 F N 2.840 122.804 119.950 0.023 0.000 2.375 204 F HA 0.533 5.060 4.527 0.001 0.000 0.362 204 F C 0.498 176.404 175.800 0.177 0.000 1.129 204 F CA 0.197 58.262 58.000 0.110 0.000 1.154 204 F CB 1.053 40.124 39.000 0.118 0.000 1.205 204 F HN 0.367 nan 8.300 nan 0.000 0.513 205 V N 1.978 122.099 119.914 0.345 0.000 3.065 205 V HA 0.491 4.612 4.120 0.001 0.000 0.312 205 V C -1.241 175.053 176.094 0.334 0.000 1.412 205 V CA -0.881 61.643 62.300 0.372 0.000 1.039 205 V CB 2.674 34.655 31.823 0.263 0.000 1.077 205 V HN 0.635 nan 8.190 nan 0.000 0.473 206 E N -0.373 119.907 120.200 0.133 0.000 2.249 206 E HA 0.368 4.719 4.350 0.001 0.000 0.263 206 E C 0.814 177.305 176.600 -0.183 0.000 0.950 206 E CA -0.116 56.281 56.400 -0.005 0.000 0.827 206 E CB 0.519 30.141 29.700 -0.130 0.000 1.220 206 E HN 0.739 nan 8.360 nan 0.000 0.411 207 H N 0.465 119.447 119.070 -0.148 0.000 2.460 207 H HA -0.117 4.440 4.556 0.001 0.000 0.297 207 H C 1.040 176.187 175.328 -0.302 0.000 1.103 207 H CA 1.808 57.672 56.048 -0.306 0.000 1.292 207 H CB -0.174 29.140 29.762 -0.746 0.000 1.376 207 H HN 0.423 nan 8.280 nan 0.000 0.531 208 S N 0.243 115.357 115.700 -0.977 0.000 2.414 208 S HA -0.088 4.383 4.470 0.001 0.000 0.227 208 S C 1.960 176.329 174.600 -0.385 0.000 1.022 208 S CA 1.053 58.870 58.200 -0.639 0.000 0.958 208 S CB -0.363 62.320 63.200 -0.861 0.000 0.797 208 S HN 0.634 nan 8.310 nan 0.000 0.493 209 T N 2.705 116.949 114.554 -0.516 0.000 2.592 209 T HA -0.231 4.119 4.350 0.001 0.000 0.267 209 T C 1.645 175.982 174.700 -0.604 0.000 1.060 209 T CA 1.935 63.739 62.100 -0.493 0.000 1.167 209 T CB -0.692 67.948 68.868 -0.381 0.000 0.863 209 T HN 0.509 nan 8.240 nan 0.000 0.431 210 I N 0.216 120.349 120.570 -0.728 0.000 2.151 210 I HA -0.237 3.933 4.170 0.001 0.000 0.243 210 I C 1.935 177.558 176.117 -0.823 0.000 1.080 210 I CA 1.756 62.412 61.300 -1.073 0.000 1.339 210 I CB -0.209 37.208 38.000 -0.971 0.000 1.039 210 I HN 0.192 nan 8.210 nan 0.000 0.409 211 F N 0.843 120.567 119.950 -0.378 0.000 2.146 211 F HA -0.158 4.369 4.527 0.001 0.000 0.298 211 F C 2.500 178.137 175.800 -0.271 0.000 1.096 211 F CA 0.963 58.803 58.000 -0.265 0.000 1.275 211 F CB -0.856 38.028 39.000 -0.194 0.000 1.008 211 F HN 0.033 nan 8.300 nan 0.000 0.480 212 E N 0.173 120.284 120.200 -0.148 0.000 2.331 212 E HA -0.149 4.202 4.350 0.001 0.000 0.199 212 E C 1.102 177.596 176.600 -0.178 0.000 1.008 212 E CA 0.811 57.108 56.400 -0.173 0.000 0.843 212 E CB -0.381 29.181 29.700 -0.229 0.000 0.761 212 E HN 0.530 nan 8.360 nan 0.000 0.507 213 N N -0.495 118.039 118.700 -0.277 0.000 2.159 213 N HA 0.061 4.801 4.740 0.001 0.000 0.217 213 N C -0.537 174.880 175.510 -0.155 0.000 1.223 213 N CA -0.050 52.864 53.050 -0.227 0.000 0.896 213 N CB 1.319 39.612 38.487 -0.322 0.000 1.064 213 N HN -0.000 nan 8.380 nan 0.000 0.518 214 L N 0.518 121.628 121.223 -0.188 0.000 2.541 214 L HA 0.451 4.792 4.340 0.001 0.000 0.266 214 L C -0.181 176.656 176.870 -0.055 0.000 0.966 214 L CA -0.277 54.503 54.840 -0.101 0.000 0.871 214 L CB 1.594 43.560 42.059 -0.155 0.000 1.232 214 L HN -0.091 nan 8.230 nan 0.000 0.408 215 A N 3.634 126.447 122.820 -0.011 0.000 2.462 215 A HA 0.395 4.715 4.320 0.001 0.000 0.261 215 A C 0.353 177.953 177.584 0.026 0.000 1.323 215 A CA -0.087 51.956 52.037 0.010 0.000 0.913 215 A CB -0.461 18.541 19.000 0.002 0.000 1.028 215 A HN 0.642 nan 8.150 nan 0.000 0.511 216 N N 0.449 119.166 118.700 0.030 0.000 2.491 216 N HA 0.110 4.850 4.740 0.001 0.000 0.274 216 N C 0.368 175.909 175.510 0.051 0.000 1.023 216 N CA -0.371 52.703 53.050 0.040 0.000 0.902 216 N CB 1.317 39.827 38.487 0.038 0.000 1.267 216 N HN 0.145 nan 8.380 nan 0.000 0.503 217 K N 2.151 122.588 120.400 0.061 0.000 2.286 217 K HA -0.134 4.187 4.320 0.001 0.000 0.203 217 K C 1.441 178.077 176.600 0.060 0.000 1.045 217 K CA 0.954 57.285 56.287 0.072 0.000 0.935 217 K CB 0.135 32.680 32.500 0.075 0.000 0.737 217 K HN 0.624 nan 8.250 nan 0.000 0.460 218 A N 1.351 124.202 122.820 0.051 0.000 1.855 218 A HA -0.158 4.162 4.320 0.001 0.000 0.215 218 A C 1.787 179.408 177.584 0.061 0.000 1.191 218 A CA 1.728 53.793 52.037 0.046 0.000 0.613 218 A CB -0.422 18.600 19.000 0.037 0.000 0.829 218 A HN 0.275 nan 8.150 nan 0.000 0.442 219 D N -0.902 119.542 120.400 0.075 0.000 2.264 219 D HA -0.051 4.589 4.640 0.001 0.000 0.208 219 D C 2.121 178.535 176.300 0.189 0.000 0.966 219 D CA 0.688 54.760 54.000 0.119 0.000 0.864 219 D CB -0.147 40.725 40.800 0.120 0.000 0.933 219 D HN 0.417 nan 8.370 nan 0.000 0.499 220 R N 0.312 120.888 120.500 0.126 0.000 2.127 220 R HA -0.031 4.310 4.340 0.001 0.000 0.217 220 R C 1.271 177.670 176.300 0.164 0.000 1.074 220 R CA 0.555 56.733 56.100 0.130 0.000 0.991 220 R CB 0.185 30.469 30.300 -0.027 0.000 0.895 220 R HN 0.046 nan 8.270 nan 0.000 0.450 221 D N 1.020 121.480 120.400 0.100 0.000 2.393 221 D HA -0.153 4.487 4.640 0.001 0.000 0.220 221 D C 1.372 177.697 176.300 0.042 0.000 0.974 221 D CA 0.939 54.977 54.000 0.064 0.000 0.931 221 D CB 0.065 40.888 40.800 0.039 0.000 0.889 221 D HN 0.287 nan 8.370 nan 0.000 0.512 222 Q N -0.526 119.309 119.800 0.058 0.000 2.432 222 Q HA -0.018 4.322 4.340 0.001 0.000 0.205 222 Q C 0.167 175.998 176.000 -0.281 0.000 0.945 222 Q CA 0.466 56.197 55.803 -0.120 0.000 0.924 222 Q CB 0.171 28.789 28.738 -0.200 0.000 1.016 222 Q HN 0.408 nan 8.270 nan 0.000 0.503 223 Y N 0.201 120.493 120.300 -0.013 0.000 2.549 223 Y HA 0.451 5.002 4.550 0.001 0.000 0.339 223 Y C 0.509 176.391 175.900 -0.029 0.000 1.053 223 Y CA -0.922 57.170 58.100 -0.013 0.000 1.105 223 Y CB 1.560 40.038 38.460 0.030 0.000 1.258 223 Y HN -0.162 nan 8.280 nan 0.000 0.478 224 E N 0.966 121.236 120.200 0.117 0.000 2.445 224 E HA 0.653 5.003 4.350 0.001 0.000 0.273 224 E C -1.652 174.971 176.600 0.037 0.000 0.961 224 E CA -1.004 55.418 56.400 0.037 0.000 0.807 224 E CB 2.854 32.533 29.700 -0.035 0.000 1.362 224 E HN 0.400 nan 8.360 nan 0.000 0.453 225 L N 0.993 122.230 121.223 0.022 0.000 2.333 225 L HA 0.444 4.784 4.340 0.001 0.000 0.269 225 L C -0.995 175.874 176.870 -0.000 0.000 1.010 225 L CA -1.201 53.658 54.840 0.032 0.000 0.818 225 L CB 0.959 43.065 42.059 0.077 0.000 1.306 225 L HN 0.192 nan 8.230 nan 0.000 0.430 226 L N 1.905 123.132 121.223 0.007 0.000 2.261 226 L HA 0.328 4.669 4.340 0.001 0.000 0.289 226 L C -0.249 176.642 176.870 0.035 0.000 1.059 226 L CA -0.081 54.761 54.840 0.003 0.000 0.816 226 L CB 0.612 42.686 42.059 0.025 0.000 1.191 226 L HN 0.661 nan 8.230 nan 0.000 0.431 227 c N 3.462 122.070 118.600 0.013 0.000 2.443 227 c HA 0.239 4.809 4.570 0.001 0.000 0.369 227 c C 2.279 176.377 174.090 0.012 0.000 1.241 227 c CA -0.934 55.399 56.329 0.006 0.000 2.413 227 c CB 0.721 43.224 42.510 -0.012 0.000 2.451 227 c HN 0.814 nan 8.230 nan 0.000 0.595 228 L N 1.562 122.782 121.223 -0.006 0.000 2.042 228 L HA -0.142 4.199 4.340 0.001 0.000 0.210 228 L C 2.146 179.020 176.870 0.006 0.000 1.076 228 L CA 1.590 56.431 54.840 0.002 0.000 0.749 228 L CB -0.436 41.606 42.059 -0.029 0.000 0.893 228 L HN 0.819 nan 8.230 nan 0.000 0.432 229 D N -0.564 119.831 120.400 -0.007 0.000 2.395 229 D HA -0.128 4.512 4.640 0.001 0.000 0.250 229 D C -0.406 175.896 176.300 0.005 0.000 1.203 229 D CA 0.079 54.078 54.000 -0.003 0.000 0.872 229 D CB -0.575 40.218 40.800 -0.011 0.000 0.941 229 D HN 0.291 nan 8.370 nan 0.000 0.504 230 N N 1.044 119.753 118.700 0.015 0.000 2.688 230 N HA -0.154 4.587 4.740 0.001 0.000 0.258 230 N C -0.318 175.193 175.510 0.001 0.000 1.016 230 N CA 1.525 54.587 53.050 0.019 0.000 0.747 230 N CB -1.725 36.779 38.487 0.029 0.000 0.895 230 N HN 0.667 nan 8.380 nan 0.000 0.543 231 T N -3.025 111.524 114.554 -0.009 0.000 2.838 231 T HA 0.743 5.093 4.350 0.001 0.000 0.292 231 T C 0.019 174.698 174.700 -0.034 0.000 1.113 231 T CA -1.027 61.060 62.100 -0.022 0.000 1.008 231 T CB 2.656 71.512 68.868 -0.019 0.000 1.259 231 T HN 0.191 nan 8.240 nan 0.000 0.520 232 R N -0.105 120.369 120.500 -0.044 0.000 2.778 232 R HA 0.768 5.109 4.340 0.001 0.000 0.277 232 R C -0.842 175.439 176.300 -0.032 0.000 0.977 232 R CA -1.026 55.044 56.100 -0.051 0.000 0.950 232 R CB 2.044 32.294 30.300 -0.084 0.000 1.165 232 R HN 0.582 nan 8.270 nan 0.000 0.474 233 K N 1.335 121.724 120.400 -0.019 0.000 2.532 233 K HA 0.379 4.699 4.320 0.001 0.000 0.265 233 K C -2.767 173.839 176.600 0.011 0.000 0.948 233 K CA -2.077 54.206 56.287 -0.007 0.000 0.842 233 K CB 2.580 35.076 32.500 -0.006 0.000 1.392 233 K HN 0.267 nan 8.250 nan 0.000 0.436 234 P HA -0.105 nan 4.420 nan 0.000 0.266 234 P C 0.788 178.128 177.300 0.066 0.000 1.193 234 P CA -0.167 62.953 63.100 0.034 0.000 0.770 234 P CB 0.452 32.168 31.700 0.027 0.000 0.836 235 V N -0.842 119.122 119.914 0.083 0.000 3.444 235 V HA -0.121 3.999 4.120 0.001 0.000 0.271 235 V C 0.676 176.958 176.094 0.313 0.000 1.188 235 V CA 1.801 64.169 62.300 0.113 0.000 1.168 235 V CB -1.444 30.351 31.823 -0.047 0.000 0.810 235 V HN 0.476 nan 8.190 nan 0.000 0.500 236 D N -0.642 119.928 120.400 0.283 0.000 2.395 236 D HA 0.074 4.714 4.640 0.001 0.000 0.213 236 D C 1.294 177.527 176.300 -0.111 0.000 1.110 236 D CA 0.128 54.315 54.000 0.313 0.000 0.835 236 D CB -0.090 40.863 40.800 0.254 0.000 0.965 236 D HN 0.548 nan 8.370 nan 0.000 0.505 237 E N -0.257 119.894 120.200 -0.081 0.000 2.437 237 E HA 0.036 4.386 4.350 0.001 0.000 0.195 237 E C 0.418 176.882 176.600 -0.227 0.000 1.029 237 E CA -0.323 55.957 56.400 -0.200 0.000 0.948 237 E CB -0.053 29.596 29.700 -0.085 0.000 1.082 237 E HN 0.496 nan 8.360 nan 0.000 0.456 238 Y N 0.224 120.502 120.300 -0.037 0.000 2.193 238 Y HA -0.222 4.328 4.550 0.001 0.000 0.285 238 Y C 1.636 177.352 175.900 -0.307 0.000 1.166 238 Y CA 0.819 58.855 58.100 -0.106 0.000 1.181 238 Y CB -0.566 37.852 38.460 -0.069 0.000 0.976 238 Y HN -0.141 nan 8.280 nan 0.000 0.520 239 K N 0.011 120.049 120.400 -0.603 0.000 2.228 239 K HA -0.191 4.129 4.320 0.001 0.000 0.205 239 K C 0.720 177.260 176.600 -0.100 0.000 1.045 239 K CA 1.722 57.712 56.287 -0.494 0.000 0.931 239 K CB -0.203 32.066 32.500 -0.386 0.000 0.727 239 K HN 0.477 nan 8.250 nan 0.000 0.458 240 D N -1.425 118.936 120.400 -0.065 0.000 2.454 240 D HA 0.023 4.663 4.640 0.001 0.000 0.214 240 D C -0.086 176.209 176.300 -0.008 0.000 1.088 240 D CA 0.281 54.274 54.000 -0.011 0.000 0.855 240 D CB 0.516 41.285 40.800 -0.053 0.000 1.025 240 D HN 0.059 nan 8.370 nan 0.000 0.502 241 c N 3.319 121.940 118.600 0.034 0.000 3.495 241 c HA 0.284 4.854 4.570 0.001 0.000 0.201 241 c C -0.413 173.743 174.090 0.109 0.000 1.408 241 c CA -0.545 55.796 56.329 0.020 0.000 1.367 241 c CB -1.430 41.094 42.510 0.023 0.000 1.845 241 c HN 0.314 nan 8.230 nan 0.000 0.500 242 H N 0.718 119.820 119.070 0.052 0.000 2.737 242 H HA 0.562 5.119 4.556 0.001 0.000 0.358 242 H C -0.188 175.227 175.328 0.144 0.000 1.187 242 H CA -0.936 55.192 56.048 0.134 0.000 1.221 242 H CB 0.980 30.865 29.762 0.205 0.000 1.799 242 H HN 0.242 nan 8.280 nan 0.000 0.568 243 L N 0.333 121.701 121.223 0.242 0.000 2.298 243 L HA 0.388 4.729 4.340 0.001 0.000 0.209 243 L C 0.768 177.723 176.870 0.141 0.000 1.084 243 L CA 1.503 56.432 54.840 0.149 0.000 0.816 243 L CB 0.059 42.242 42.059 0.206 0.000 0.967 243 L HN 0.949 nan 8.230 nan 0.000 0.460 244 A N -1.487 121.513 122.820 0.300 0.000 2.569 244 A HA 0.532 4.853 4.320 0.001 0.000 0.292 244 A C -1.475 176.268 177.584 0.265 0.000 1.032 244 A CA -0.721 51.459 52.037 0.238 0.000 0.669 244 A CB 0.581 19.610 19.000 0.048 0.000 1.290 244 A HN 0.009 nan 8.150 nan 0.000 0.422 245 Q N 0.291 120.137 119.800 0.076 0.000 2.271 245 Q HA 0.592 4.933 4.340 0.001 0.000 0.258 245 Q C -0.106 175.742 176.000 -0.253 0.000 0.936 245 Q CA -0.765 54.959 55.803 -0.131 0.000 0.909 245 Q CB 2.256 30.796 28.738 -0.330 0.000 1.253 245 Q HN 1.205 nan 8.270 nan 0.000 0.440 246 V N -0.613 119.104 119.914 -0.327 0.000 3.046 246 V HA 0.771 4.891 4.120 0.001 0.000 0.316 246 V C -2.804 173.097 176.094 -0.322 0.000 1.104 246 V CA -3.092 58.946 62.300 -0.437 0.000 1.006 246 V CB 1.734 33.253 31.823 -0.507 0.000 1.058 246 V HN 0.568 nan 8.190 nan 0.000 0.440 247 P HA 0.344 nan 4.420 nan 0.000 0.282 247 P C -0.291 177.195 177.300 0.310 0.000 1.249 247 P CA -0.146 62.976 63.100 0.037 0.000 0.806 247 P CB 0.813 32.450 31.700 -0.105 0.000 0.984 248 S N 1.484 117.501 115.700 0.528 0.000 2.560 248 S HA 0.052 4.523 4.470 0.001 0.000 0.284 248 S C 0.223 175.320 174.600 0.829 0.000 1.327 248 S CA -0.386 58.307 58.200 0.821 0.000 1.055 248 S CB -0.618 62.922 63.200 0.567 0.000 0.868 248 S HN 0.421 nan 8.310 nan 0.000 0.506 249 H N 1.755 121.241 119.070 0.694 0.000 3.173 249 H HA 0.060 4.617 4.556 0.001 0.000 0.311 249 H C 0.876 176.447 175.328 0.405 0.000 0.972 249 H CA 0.855 57.211 56.048 0.512 0.000 1.384 249 H CB 0.142 30.203 29.762 0.498 0.000 1.349 249 H HN 0.848 nan 8.280 nan 0.000 0.582 250 T N -0.342 114.433 114.554 0.368 0.000 2.887 250 T HA 0.384 4.734 4.350 0.001 0.000 0.288 250 T C -0.087 174.751 174.700 0.230 0.000 1.021 250 T CA -1.120 61.111 62.100 0.218 0.000 1.000 250 T CB 1.544 70.349 68.868 -0.106 0.000 1.034 250 T HN 0.247 nan 8.240 nan 0.000 0.467 251 V N 3.149 123.212 119.914 0.248 0.000 2.521 251 V HA 0.384 4.504 4.120 0.001 0.000 0.286 251 V C 0.924 177.046 176.094 0.046 0.000 1.034 251 V CA -0.360 62.048 62.300 0.179 0.000 1.045 251 V CB 0.299 32.254 31.823 0.220 0.000 0.974 251 V HN 0.913 nan 8.190 nan 0.000 0.480 252 V N 2.530 122.440 119.914 -0.006 0.000 2.975 252 V HA 1.079 5.199 4.120 0.001 0.000 0.318 252 V C -0.026 176.029 176.094 -0.065 0.000 1.077 252 V CA -0.326 61.960 62.300 -0.023 0.000 1.000 252 V CB 1.639 33.465 31.823 0.005 0.000 1.066 252 V HN 1.253 nan 8.190 nan 0.000 0.452 253 A N 2.121 124.917 122.820 -0.041 0.000 2.610 253 A HA 0.732 5.053 4.320 0.001 0.000 0.291 253 A C -0.379 177.192 177.584 -0.021 0.000 1.086 253 A CA -1.127 50.880 52.037 -0.049 0.000 0.677 253 A CB 1.233 20.210 19.000 -0.039 0.000 1.278 253 A HN 0.930 nan 8.150 nan 0.000 0.414 254 R N 0.527 121.013 120.500 -0.023 0.000 2.585 254 R HA 0.162 4.503 4.340 0.001 0.000 0.275 254 R C 0.997 177.299 176.300 0.004 0.000 1.018 254 R CA 0.543 56.637 56.100 -0.010 0.000 1.072 254 R CB 0.465 30.757 30.300 -0.014 0.000 0.953 254 R HN 0.746 nan 8.270 nan 0.000 0.419 255 S N 2.079 117.787 115.700 0.014 0.000 2.383 255 S HA -0.074 4.397 4.470 0.001 0.000 0.227 255 S C 0.798 175.408 174.600 0.016 0.000 1.026 255 S CA 1.000 59.214 58.200 0.023 0.000 0.981 255 S CB 0.130 63.352 63.200 0.036 0.000 0.818 255 S HN 0.511 nan 8.310 nan 0.000 0.472 256 M N 0.549 120.156 119.600 0.010 0.000 2.268 256 M HA 0.463 4.943 4.480 0.001 0.000 0.344 256 M C 0.447 176.749 176.300 0.005 0.000 1.106 256 M CA -0.098 55.206 55.300 0.008 0.000 1.010 256 M CB 1.132 33.736 32.600 0.005 0.000 1.649 256 M HN 0.371 nan 8.290 nan 0.000 0.443 257 G N 3.191 111.995 108.800 0.007 0.000 2.390 257 G HA2 -0.250 3.710 3.960 0.001 0.000 0.299 257 G HA3 -0.250 3.710 3.960 0.001 0.000 0.299 257 G C 0.474 175.377 174.900 0.006 0.000 1.002 257 G CA 0.495 45.599 45.100 0.007 0.000 0.979 257 G HN 1.099 nan 8.290 nan 0.000 0.513 258 G N -0.780 108.025 108.800 0.008 0.000 3.088 258 G HA2 0.353 4.313 3.960 0.001 0.000 0.212 258 G HA3 0.353 4.313 3.960 0.001 0.000 0.212 258 G C 0.867 175.773 174.900 0.010 0.000 1.173 258 G CA 0.412 45.514 45.100 0.003 0.000 0.779 258 G HN 0.863 nan 8.290 nan 0.000 0.540 259 K N 0.450 120.863 120.400 0.022 0.000 3.016 259 K HA -0.216 4.105 4.320 0.001 0.000 0.262 259 K C 1.830 178.466 176.600 0.059 0.000 1.043 259 K CA 0.793 57.103 56.287 0.039 0.000 0.761 259 K CB -0.546 31.976 32.500 0.036 0.000 1.230 259 K HN 0.653 nan 8.250 nan 0.000 0.485 260 E N 0.801 121.034 120.200 0.055 0.000 2.118 260 E HA -0.248 4.102 4.350 0.001 0.000 0.195 260 E C 1.036 177.712 176.600 0.127 0.000 0.992 260 E CA 2.295 58.740 56.400 0.075 0.000 0.804 260 E CB -0.184 29.545 29.700 0.048 0.000 0.741 260 E HN 0.656 nan 8.360 nan 0.000 0.458 261 D N 1.209 121.678 120.400 0.115 0.000 2.144 261 D HA -0.145 4.496 4.640 0.001 0.000 0.200 261 D C 2.192 178.604 176.300 0.187 0.000 0.978 261 D CA 0.574 54.667 54.000 0.155 0.000 0.833 261 D CB -0.587 40.278 40.800 0.108 0.000 0.961 261 D HN 0.191 nan 8.370 nan 0.000 0.470 262 L N -0.134 121.170 121.223 0.135 0.000 2.156 262 L HA 0.058 4.399 4.340 0.001 0.000 0.208 262 L C 2.231 179.188 176.870 0.145 0.000 1.095 262 L CA 0.984 55.896 54.840 0.120 0.000 0.770 262 L CB -0.119 41.991 42.059 0.086 0.000 0.914 262 L HN 0.057 nan 8.230 nan 0.000 0.439 263 I N -1.915 118.758 120.570 0.172 0.000 2.252 263 I HA -0.324 3.846 4.170 0.001 0.000 0.245 263 I C 2.264 178.524 176.117 0.238 0.000 1.102 263 I CA 1.288 62.714 61.300 0.210 0.000 1.385 263 I CB -0.484 37.625 38.000 0.182 0.000 1.064 263 I HN 0.528 nan 8.210 nan 0.000 0.414 264 W N 2.292 123.642 121.300 0.084 0.000 2.358 264 W HA -0.221 4.439 4.660 0.001 0.000 0.303 264 W C 2.197 178.775 176.519 0.099 0.000 1.208 264 W CA 1.627 59.022 57.345 0.082 0.000 1.274 264 W CB -0.112 29.394 29.460 0.075 0.000 1.138 264 W HN 0.201 nan 8.180 nan 0.000 0.515 265 E N 0.591 120.793 120.200 0.004 0.000 2.110 265 E HA -0.256 4.094 4.350 0.001 0.000 0.193 265 E C 2.264 178.818 176.600 -0.078 0.000 0.988 265 E CA 1.325 57.670 56.400 -0.092 0.000 0.804 265 E CB -0.318 29.409 29.700 0.045 0.000 0.745 265 E HN 0.233 nan 8.360 nan 0.000 0.458 266 L N 0.840 122.072 121.223 0.015 0.000 1.961 266 L HA -0.186 4.155 4.340 0.001 0.000 0.210 266 L C 2.228 179.132 176.870 0.058 0.000 1.072 266 L CA 1.639 56.522 54.840 0.072 0.000 0.749 266 L CB -0.502 41.652 42.059 0.158 0.000 0.889 266 L HN 0.155 nan 8.230 nan 0.000 0.432 267 L N -0.323 120.898 121.223 -0.004 0.000 2.083 267 L HA -0.198 4.142 4.340 0.001 0.000 0.209 267 L C 2.258 179.059 176.870 -0.115 0.000 1.083 267 L CA 1.565 56.346 54.840 -0.100 0.000 0.752 267 L CB -0.684 41.132 42.059 -0.404 0.000 0.899 267 L HN 0.461 nan 8.230 nan 0.000 0.433 268 N N -0.726 117.702 118.700 -0.453 0.000 2.409 268 N HA -0.155 4.585 4.740 0.001 0.000 0.179 268 N C 1.896 177.267 175.510 -0.232 0.000 1.032 268 N CA 0.817 53.536 53.050 -0.551 0.000 0.898 268 N CB 0.199 37.912 38.487 -1.289 0.000 0.971 268 N HN 0.253 nan 8.380 nan 0.000 0.441 269 Q N -0.456 119.263 119.800 -0.134 0.000 2.137 269 Q HA 0.076 4.416 4.340 0.001 0.000 0.198 269 Q C 1.984 178.040 176.000 0.094 0.000 0.960 269 Q CA 1.032 56.834 55.803 -0.001 0.000 0.847 269 Q CB -0.172 28.596 28.738 0.051 0.000 0.915 269 Q HN 0.476 nan 8.270 nan 0.000 0.448 270 A N 2.174 125.079 122.820 0.142 0.000 1.865 270 A HA -0.272 4.049 4.320 0.001 0.000 0.217 270 A C 2.071 179.720 177.584 0.108 0.000 1.191 270 A CA 1.994 54.180 52.037 0.249 0.000 0.623 270 A CB -0.829 18.364 19.000 0.321 0.000 0.826 270 A HN 0.527 nan 8.150 nan 0.000 0.444 271 Q N -1.197 118.640 119.800 0.061 0.000 2.437 271 Q HA -0.159 4.182 4.340 0.001 0.000 0.210 271 Q C 1.197 177.159 176.000 -0.064 0.000 0.972 271 Q CA 1.335 57.133 55.803 -0.008 0.000 0.903 271 Q CB -0.150 28.611 28.738 0.038 0.000 0.967 271 Q HN 0.609 nan 8.270 nan 0.000 0.486 272 E N 0.980 121.105 120.200 -0.125 0.000 2.028 272 E HA -0.121 4.229 4.350 0.001 0.000 0.190 272 E C 1.943 178.316 176.600 -0.378 0.000 0.984 272 E CA 1.175 57.410 56.400 -0.276 0.000 0.800 272 E CB -0.198 29.245 29.700 -0.429 0.000 0.758 272 E HN 0.639 nan 8.360 nan 0.000 0.448 273 H N -1.737 117.134 119.070 -0.331 0.000 2.486 273 H HA 0.090 4.646 4.556 0.001 0.000 0.287 273 H C 0.613 175.565 175.328 -0.627 0.000 1.010 273 H CA 0.621 56.304 56.048 -0.609 0.000 1.324 273 H CB 0.327 29.464 29.762 -1.041 0.000 1.446 273 H HN 0.092 nan 8.280 nan 0.000 0.537 274 F N 0.390 120.396 119.950 0.093 0.000 2.791 274 F HA 0.348 4.875 4.527 0.001 0.000 0.316 274 F C 1.463 177.148 175.800 -0.192 0.000 1.134 274 F CA -0.657 57.338 58.000 -0.009 0.000 1.222 274 F CB 0.075 39.165 39.000 0.150 0.000 1.034 274 F HN -0.045 nan 8.300 nan 0.000 0.516 275 G N 0.270 109.047 108.800 -0.038 0.000 2.447 275 G HA2 0.097 4.057 3.960 0.001 0.000 0.269 275 G HA3 0.097 4.057 3.960 0.001 0.000 0.269 275 G C 0.236 175.103 174.900 -0.055 0.000 1.455 275 G CA -0.591 44.466 45.100 -0.072 0.000 1.061 275 G HN -0.087 nan 8.290 nan 0.000 0.545 276 K N 0.568 120.953 120.400 -0.024 0.000 2.401 276 K HA 0.019 4.339 4.320 0.001 0.000 0.278 276 K C 0.158 176.722 176.600 -0.061 0.000 1.018 276 K CA 0.253 56.488 56.287 -0.087 0.000 0.981 276 K CB 0.612 32.995 32.500 -0.195 0.000 0.933 276 K HN 0.652 nan 8.250 nan 0.000 0.477 277 D N 2.013 122.373 120.400 -0.067 0.000 2.903 277 D HA -0.219 4.421 4.640 0.001 0.000 0.210 277 D C 0.035 176.318 176.300 -0.029 0.000 1.263 277 D CA 1.089 55.062 54.000 -0.044 0.000 0.661 277 D CB -0.025 40.755 40.800 -0.034 0.000 0.936 277 D HN 0.411 nan 8.370 nan 0.000 0.392 278 K N -0.524 119.862 120.400 -0.024 0.000 3.956 278 K HA 0.378 4.698 4.320 0.001 0.000 0.194 278 K C 0.059 176.674 176.600 0.025 0.000 1.153 278 K CA -0.203 56.079 56.287 -0.009 0.000 1.676 278 K CB 0.144 32.630 32.500 -0.023 0.000 2.322 278 K HN 0.047 nan 8.250 nan 0.000 0.493 279 S N 1.781 117.535 115.700 0.091 0.000 2.481 279 S HA 0.064 4.535 4.470 0.001 0.000 0.276 279 S C 0.542 175.188 174.600 0.076 0.000 1.247 279 S CA -0.216 58.069 58.200 0.142 0.000 1.053 279 S CB 0.295 63.709 63.200 0.356 0.000 0.925 279 S HN 0.205 nan 8.310 nan 0.000 0.491 280 K N 3.435 123.858 120.400 0.039 0.000 2.144 280 K HA -0.162 4.159 4.320 0.001 0.000 0.209 280 K C 1.646 178.233 176.600 -0.022 0.000 1.047 280 K CA 1.624 57.913 56.287 0.003 0.000 0.927 280 K CB -0.185 32.322 32.500 0.012 0.000 0.716 280 K HN 0.663 nan 8.250 nan 0.000 0.454 281 E N -0.291 119.909 120.200 0.000 0.000 1.997 281 E HA -0.088 4.262 4.350 0.001 0.000 0.196 281 E C 0.898 177.373 176.600 -0.210 0.000 0.990 281 E CA 0.553 56.911 56.400 -0.069 0.000 0.845 281 E CB -0.451 29.223 29.700 -0.042 0.000 0.795 281 E HN 0.177 nan 8.360 nan 0.000 0.479 282 F N 0.831 120.431 119.950 -0.582 0.000 2.432 282 F HA 0.349 4.877 4.527 0.001 0.000 0.329 282 F C -0.647 174.926 175.800 -0.379 0.000 1.076 282 F CA -0.706 56.879 58.000 -0.691 0.000 1.018 282 F CB 1.282 39.513 39.000 -1.283 0.000 1.201 282 F HN -0.198 nan 8.300 nan 0.000 0.489 283 Q N 4.301 123.312 119.800 -1.316 0.000 2.337 283 Q HA 0.374 4.715 4.340 0.001 0.000 0.270 283 Q C 0.311 175.471 176.000 -1.400 0.000 1.043 283 Q CA -0.410 54.823 55.803 -0.950 0.000 0.794 283 Q CB 2.199 30.621 28.738 -0.527 0.000 1.281 283 Q HN 0.857 nan 8.270 nan 0.000 0.446 284 L N 1.273 121.903 121.223 -0.988 0.000 2.131 284 L HA 0.078 4.419 4.340 0.001 0.000 0.206 284 L C 0.103 176.478 176.870 -0.826 0.000 1.087 284 L CA 1.055 55.300 54.840 -0.992 0.000 0.767 284 L CB 0.206 41.513 42.059 -1.253 0.000 0.917 284 L HN 0.684 nan 8.230 nan 0.000 0.441 285 F N -0.679 119.088 119.950 -0.305 0.000 2.850 285 F HA 0.243 4.770 4.527 0.001 0.000 0.306 285 F C 0.534 176.207 175.800 -0.212 0.000 1.162 285 F CA -0.555 57.310 58.000 -0.225 0.000 1.327 285 F CB -0.141 38.675 39.000 -0.307 0.000 0.953 285 F HN -0.075 nan 8.300 nan 0.000 0.507 286 S N -2.043 113.579 115.700 -0.130 0.000 2.636 286 S HA 0.805 5.276 4.470 0.001 0.000 0.268 286 S C -0.810 173.682 174.600 -0.181 0.000 1.159 286 S CA -0.846 57.279 58.200 -0.126 0.000 0.815 286 S CB 2.285 65.405 63.200 -0.134 0.000 1.130 286 S HN -0.060 nan 8.310 nan 0.000 0.471 287 S N 0.401 116.019 115.700 -0.136 0.000 2.558 287 S HA 0.643 5.113 4.470 0.001 0.000 0.277 287 S C -2.341 172.165 174.600 -0.157 0.000 1.143 287 S CA -0.945 57.166 58.200 -0.147 0.000 0.865 287 S CB 1.552 64.720 63.200 -0.053 0.000 1.102 287 S HN 0.665 nan 8.310 nan 0.000 0.454 288 P HA -0.051 nan 4.420 nan 0.000 0.217 288 P C 1.008 178.181 177.300 -0.213 0.000 1.151 288 P CA 1.147 64.091 63.100 -0.261 0.000 0.828 288 P CB -0.197 31.287 31.700 -0.360 0.000 0.788 289 H N -0.081 118.975 119.070 -0.023 0.000 2.421 289 H HA 0.128 4.684 4.556 0.001 0.000 0.298 289 H C 1.531 176.783 175.328 -0.127 0.000 1.087 289 H CA 1.547 57.572 56.048 -0.037 0.000 1.330 289 H CB -0.406 29.377 29.762 0.035 0.000 1.388 289 H HN 0.281 nan 8.280 nan 0.000 0.526 290 G N -0.879 107.924 108.800 0.006 0.000 2.340 290 G HA2 0.325 4.285 3.960 0.001 0.000 0.299 290 G HA3 0.325 4.285 3.960 0.001 0.000 0.299 290 G C -1.341 173.563 174.900 0.006 0.000 1.291 290 G CA -0.907 44.171 45.100 -0.037 0.000 0.841 290 G HN -0.021 nan 8.290 nan 0.000 0.500 291 K N 0.599 121.018 120.400 0.032 0.000 2.123 291 K HA 0.452 4.773 4.320 0.001 0.000 0.259 291 K C -0.772 175.885 176.600 0.094 0.000 0.960 291 K CA -0.529 55.784 56.287 0.044 0.000 0.872 291 K CB 1.327 33.846 32.500 0.033 0.000 1.079 291 K HN 0.510 nan 8.250 nan 0.000 0.440 292 D N 1.358 121.813 120.400 0.090 0.000 2.708 292 D HA -0.198 4.443 4.640 0.001 0.000 0.236 292 D C -0.512 175.896 176.300 0.180 0.000 1.146 292 D CA 0.910 54.997 54.000 0.144 0.000 0.662 292 D CB -1.143 39.754 40.800 0.161 0.000 1.059 292 D HN 0.378 nan 8.370 nan 0.000 0.428 293 L N 0.164 121.473 121.223 0.143 0.000 2.290 293 L HA 0.271 4.611 4.340 0.001 0.000 0.284 293 L C 2.031 178.918 176.870 0.028 0.000 1.078 293 L CA -0.566 54.348 54.840 0.125 0.000 0.815 293 L CB 0.876 43.006 42.059 0.120 0.000 1.162 293 L HN 0.162 nan 8.230 nan 0.000 0.435 294 L N 1.889 123.090 121.223 -0.037 0.000 5.241 294 L HA -0.348 3.992 4.340 0.001 0.000 0.408 294 L C -0.414 176.041 176.870 -0.690 0.000 0.834 294 L CA 1.598 56.210 54.840 -0.381 0.000 1.936 294 L CB -1.223 40.404 42.059 -0.721 0.000 1.221 294 L HN 0.449 nan 8.230 nan 0.000 0.617 295 F N -1.550 118.550 119.950 0.250 0.000 2.645 295 F HA 0.529 5.057 4.527 0.001 0.000 0.310 295 F C 0.255 176.211 175.800 0.259 0.000 1.102 295 F CA -1.248 56.954 58.000 0.337 0.000 0.952 295 F CB 0.639 39.909 39.000 0.450 0.000 1.326 295 F HN -0.292 nan 8.300 nan 0.000 0.456 296 E N 1.024 121.476 120.200 0.420 0.000 2.376 296 E HA 0.048 4.398 4.350 0.001 0.000 0.266 296 E C 0.182 176.848 176.600 0.110 0.000 1.009 296 E CA 0.231 56.734 56.400 0.171 0.000 0.902 296 E CB 0.588 30.285 29.700 -0.005 0.000 0.972 296 E HN 0.519 nan 8.360 nan 0.000 0.439 297 D N 1.071 121.495 120.400 0.041 0.000 2.271 297 D HA -0.156 4.484 4.640 0.001 0.000 0.207 297 D C 1.424 177.633 176.300 -0.151 0.000 0.983 297 D CA 1.458 55.447 54.000 -0.020 0.000 0.878 297 D CB 0.054 40.818 40.800 -0.059 0.000 0.920 297 D HN 0.393 nan 8.370 nan 0.000 0.479 298 S N -0.983 114.592 115.700 -0.209 0.000 2.593 298 S HA 0.337 4.808 4.470 0.001 0.000 0.217 298 S C 0.973 175.498 174.600 -0.125 0.000 0.966 298 S CA -0.178 57.873 58.200 -0.249 0.000 0.914 298 S CB 0.108 63.042 63.200 -0.444 0.000 0.776 298 S HN 0.198 nan 8.310 nan 0.000 0.523 299 A N 1.144 123.784 122.820 -0.300 0.000 2.366 299 A HA 0.440 4.760 4.320 0.001 0.000 0.249 299 A C 0.741 177.571 177.584 -1.257 0.000 1.084 299 A CA -0.165 51.422 52.037 -0.751 0.000 0.794 299 A CB 0.127 18.440 19.000 -1.145 0.000 1.034 299 A HN 0.629 nan 8.150 nan 0.000 0.491 300 H N 0.137 118.350 119.070 -1.429 0.000 3.457 300 H HA 0.313 4.869 4.556 0.001 0.000 0.255 300 H C 0.862 175.450 175.328 -1.234 0.000 1.082 300 H CA 0.692 56.076 56.048 -1.107 0.000 1.189 300 H CB 1.236 30.612 29.762 -0.643 0.000 1.511 300 H HN 0.926 nan 8.280 nan 0.000 0.527 301 G N 0.159 107.885 108.800 -1.791 0.000 2.341 301 G HA2 0.346 4.307 3.960 0.001 0.000 0.299 301 G HA3 0.346 4.307 3.960 0.001 0.000 0.299 301 G C -2.119 172.115 174.900 -1.111 0.000 1.274 301 G CA -0.730 43.606 45.100 -1.273 0.000 0.853 301 G HN -0.008 nan 8.290 nan 0.000 0.493 302 F N -0.309 119.759 119.950 0.197 0.000 2.551 302 F HA 0.782 5.310 4.527 0.001 0.000 0.316 302 F C 0.061 176.261 175.800 0.668 0.000 1.089 302 F CA -0.834 57.406 58.000 0.400 0.000 0.915 302 F CB 2.300 41.493 39.000 0.322 0.000 1.186 302 F HN 0.262 nan 8.300 nan 0.000 0.456 303 L N 2.182 123.847 121.223 0.738 0.000 2.346 303 L HA 0.466 4.806 4.340 0.001 0.000 0.276 303 L C -0.094 176.903 176.870 0.211 0.000 1.006 303 L CA -1.062 54.038 54.840 0.434 0.000 0.817 303 L CB 2.099 44.288 42.059 0.218 0.000 1.272 303 L HN 0.539 nan 8.230 nan 0.000 0.421 304 K N 1.771 121.964 120.400 -0.345 0.000 2.416 304 K HA 0.195 4.515 4.320 0.001 0.000 0.283 304 K C -0.676 175.806 176.600 -0.196 0.000 1.037 304 K CA -0.390 55.569 56.287 -0.547 0.000 0.995 304 K CB 0.873 32.679 32.500 -1.155 0.000 0.938 304 K HN 0.321 nan 8.250 nan 0.000 0.475 305 V N 7.907 127.769 119.914 -0.087 0.000 2.529 305 V HA 0.046 4.167 4.120 0.001 0.000 0.292 305 V C -1.811 174.253 176.094 -0.050 0.000 1.028 305 V CA -1.381 60.909 62.300 -0.017 0.000 1.074 305 V CB 0.411 32.220 31.823 -0.023 0.000 0.958 305 V HN 0.841 nan 8.190 nan 0.000 0.481 306 P HA 0.047 nan 4.420 nan 0.000 0.264 306 P C -2.401 174.886 177.300 -0.022 0.000 1.179 306 P CA -0.871 62.213 63.100 -0.027 0.000 0.763 306 P CB -0.503 31.201 31.700 0.007 0.000 0.806 307 P HA -0.106 nan 4.420 nan 0.000 0.261 307 P C 0.468 177.764 177.300 -0.007 0.000 1.165 307 P CA 0.495 63.580 63.100 -0.025 0.000 0.759 307 P CB 0.146 31.831 31.700 -0.025 0.000 0.772 308 R N 1.988 122.486 120.500 -0.003 0.000 3.092 308 R HA -0.205 4.136 4.340 0.001 0.000 0.245 308 R C -0.956 175.351 176.300 0.010 0.000 0.881 308 R CA 0.428 56.530 56.100 0.005 0.000 0.614 308 R CB -1.529 28.773 30.300 0.005 0.000 1.128 308 R HN 0.579 nan 8.270 nan 0.000 0.483 309 M N 3.215 122.826 119.600 0.019 0.000 2.078 309 M HA 0.218 4.698 4.480 0.001 0.000 0.320 309 M C -0.372 175.947 176.300 0.030 0.000 0.969 309 M CA -0.688 54.635 55.300 0.038 0.000 0.929 309 M CB 0.889 33.534 32.600 0.075 0.000 1.504 309 M HN 0.367 nan 8.290 nan 0.000 0.419 310 D N 3.749 124.150 120.400 0.003 0.000 2.433 310 D HA 0.432 5.073 4.640 0.001 0.000 0.255 310 D C 1.089 177.366 176.300 -0.038 0.000 1.226 310 D CA -0.156 53.820 54.000 -0.039 0.000 1.015 310 D CB 0.640 41.380 40.800 -0.100 0.000 1.091 310 D HN 0.576 nan 8.370 nan 0.000 0.527 311 A N 0.105 122.860 122.820 -0.108 0.000 1.892 311 A HA -0.290 4.030 4.320 0.001 0.000 0.218 311 A C 1.890 179.472 177.584 -0.003 0.000 1.188 311 A CA 2.114 54.135 52.037 -0.026 0.000 0.631 311 A CB -0.898 18.096 19.000 -0.010 0.000 0.822 311 A HN 0.650 nan 8.150 nan 0.000 0.447 312 K N -0.706 119.585 120.400 -0.181 0.000 2.057 312 K HA -0.078 4.243 4.320 0.001 0.000 0.207 312 K C 2.021 178.635 176.600 0.024 0.000 1.049 312 K CA 1.725 57.975 56.287 -0.061 0.000 0.931 312 K CB -0.363 32.073 32.500 -0.106 0.000 0.714 312 K HN 0.514 nan 8.250 nan 0.000 0.440 313 M N -0.264 119.349 119.600 0.023 0.000 2.213 313 M HA -0.172 4.309 4.480 0.001 0.000 0.263 313 M C 2.111 178.475 176.300 0.106 0.000 1.062 313 M CA 1.445 56.780 55.300 0.059 0.000 1.105 313 M CB -0.295 32.333 32.600 0.048 0.000 1.385 313 M HN 0.160 nan 8.290 nan 0.000 0.417 314 Y N 1.129 121.448 120.300 0.031 0.000 2.220 314 Y HA -0.079 4.471 4.550 0.001 0.000 0.291 314 Y C 1.840 177.797 175.900 0.095 0.000 1.129 314 Y CA 1.436 59.575 58.100 0.065 0.000 1.161 314 Y CB -0.114 38.395 38.460 0.081 0.000 0.997 314 Y HN 0.052 nan 8.280 nan 0.000 0.522 315 L N -0.268 121.023 121.223 0.114 0.000 2.217 315 L HA 0.153 4.494 4.340 0.001 0.000 0.211 315 L C 1.111 178.019 176.870 0.064 0.000 1.107 315 L CA 0.668 55.576 54.840 0.114 0.000 0.783 315 L CB -0.990 41.164 42.059 0.158 0.000 0.919 315 L HN 0.435 nan 8.230 nan 0.000 0.442 316 G N -1.738 107.081 108.800 0.032 0.000 2.570 316 G HA2 -0.294 3.666 3.960 0.001 0.000 0.686 316 G HA3 -0.294 3.666 3.960 0.001 0.000 0.686 316 G C -0.452 174.490 174.900 0.070 0.000 1.257 316 G CA -0.103 45.023 45.100 0.042 0.000 0.846 316 G HN 0.022 nan 8.290 nan 0.000 0.627 317 Y N 0.508 120.803 120.300 -0.009 0.000 2.286 317 Y HA 0.076 4.627 4.550 0.001 0.000 0.293 317 Y C 2.588 178.481 175.900 -0.012 0.000 1.124 317 Y CA 2.412 60.503 58.100 -0.014 0.000 1.178 317 Y CB 0.227 38.677 38.460 -0.017 0.000 1.010 317 Y HN 0.654 nan 8.280 nan 0.000 0.536 318 E N -1.612 118.437 120.200 -0.253 0.000 2.447 318 E HA -0.145 4.205 4.350 0.001 0.000 0.195 318 E C 1.397 177.912 176.600 -0.142 0.000 1.028 318 E CA 0.364 56.578 56.400 -0.311 0.000 0.876 318 E CB -0.794 28.852 29.700 -0.091 0.000 0.885 318 E HN 0.550 nan 8.360 nan 0.000 0.500 319 Y N 2.227 122.392 120.300 -0.225 0.000 2.269 319 Y HA -0.002 4.549 4.550 0.001 0.000 0.294 319 Y C 2.228 177.975 175.900 -0.255 0.000 1.120 319 Y CA 0.380 58.365 58.100 -0.193 0.000 1.159 319 Y CB -0.347 38.034 38.460 -0.132 0.000 1.024 319 Y HN -0.154 nan 8.280 nan 0.000 0.532 320 V N -0.245 119.482 119.914 -0.312 0.000 2.332 320 V HA -0.339 3.781 4.120 0.001 0.000 0.248 320 V C 2.261 178.088 176.094 -0.445 0.000 1.055 320 V CA 2.524 64.537 62.300 -0.479 0.000 1.038 320 V CB -1.160 30.486 31.823 -0.294 0.000 0.651 320 V HN 0.422 nan 8.190 nan 0.000 0.450 321 T N 0.149 114.454 114.554 -0.415 0.000 2.777 321 T HA -0.115 4.236 4.350 0.001 0.000 0.266 321 T C 2.074 176.606 174.700 -0.280 0.000 1.040 321 T CA 1.463 63.347 62.100 -0.361 0.000 1.141 321 T CB -0.408 68.169 68.868 -0.486 0.000 0.868 321 T HN 0.578 nan 8.240 nan 0.000 0.444 322 A N 1.393 124.069 122.820 -0.239 0.000 1.865 322 A HA -0.068 4.252 4.320 0.001 0.000 0.217 322 A C 2.280 179.730 177.584 -0.223 0.000 1.191 322 A CA 1.411 53.346 52.037 -0.170 0.000 0.623 322 A CB -0.902 18.090 19.000 -0.013 0.000 0.826 322 A HN 0.505 nan 8.150 nan 0.000 0.444 323 I N -1.011 119.362 120.570 -0.329 0.000 2.208 323 I HA -0.303 3.867 4.170 0.001 0.000 0.245 323 I C 2.868 178.829 176.117 -0.259 0.000 1.097 323 I CA 1.548 62.634 61.300 -0.356 0.000 1.363 323 I CB -0.312 37.301 38.000 -0.644 0.000 1.051 323 I HN 0.310 nan 8.210 nan 0.000 0.413 324 R N 0.773 121.104 120.500 -0.282 0.000 2.064 324 R HA -0.125 4.215 4.340 0.001 0.000 0.228 324 R C 1.796 178.005 176.300 -0.153 0.000 1.144 324 R CA 1.940 57.949 56.100 -0.151 0.000 0.932 324 R CB -0.569 29.665 30.300 -0.111 0.000 0.833 324 R HN 0.372 nan 8.270 nan 0.000 0.429 325 N N 0.886 119.459 118.700 -0.212 0.000 2.651 325 N HA -0.130 4.610 4.740 0.001 0.000 0.193 325 N C 0.597 175.777 175.510 -0.550 0.000 1.149 325 N CA 0.197 53.067 53.050 -0.300 0.000 0.933 325 N CB 0.029 38.345 38.487 -0.285 0.000 0.974 325 N HN 0.051 nan 8.380 nan 0.000 0.448 326 L N -0.301 120.697 121.223 -0.375 0.000 2.737 326 L HA 0.264 4.605 4.340 0.001 0.000 0.236 326 L C 0.844 177.679 176.870 -0.059 0.000 1.219 326 L CA 0.526 55.178 54.840 -0.314 0.000 1.021 326 L CB -0.133 41.837 42.059 -0.148 0.000 1.291 326 L HN -0.033 nan 8.230 nan 0.000 0.470 327 R N -2.525 117.949 120.500 -0.043 0.000 2.771 327 R HA 0.208 4.548 4.340 0.001 0.000 0.177 327 R C 1.205 177.576 176.300 0.119 0.000 0.937 327 R CA 0.180 56.334 56.100 0.090 0.000 1.536 327 R CB 0.444 30.782 30.300 0.064 0.000 1.696 327 R HN 0.157 nan 8.270 nan 0.000 0.550 328 E N -0.105 120.123 120.200 0.046 0.000 2.905 328 E HA 0.150 4.501 4.350 0.001 0.000 0.197 328 E C 0.545 177.192 176.600 0.080 0.000 1.016 328 E CA 0.385 56.825 56.400 0.068 0.000 1.307 328 E CB 0.110 29.830 29.700 0.033 0.000 1.255 328 E HN 0.158 nan 8.360 nan 0.000 0.527 329 G N 3.112 111.907 108.800 -0.009 0.000 2.202 329 G HA2 0.067 4.027 3.960 0.001 0.000 0.251 329 G HA3 0.067 4.027 3.960 0.001 0.000 0.251 329 G C 0.400 175.372 174.900 0.119 0.000 1.219 329 G CA 0.385 45.489 45.100 0.007 0.000 0.943 329 G HN -0.050 nan 8.290 nan 0.000 0.465 330 T N 1.134 115.755 114.554 0.112 0.000 2.589 330 T HA 0.249 4.599 4.350 0.001 0.000 0.342 330 T C 0.785 175.572 174.700 0.145 0.000 1.044 330 T CA -0.027 62.150 62.100 0.129 0.000 1.020 330 T CB 0.393 69.302 68.868 0.067 0.000 1.070 330 T HN 0.687 nan 8.240 nan 0.000 0.524 331 c N 0.000 118.659 118.600 0.098 0.000 2.653 331 c HA 0.000 4.570 4.570 0.001 0.000 0.325 331 c CA 0.000 56.374 56.329 0.075 0.000 1.963 331 c CB 0.000 42.548 42.510 0.063 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568