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 3ksc_1_E DATA FIRST_RESID 7 DATA SEQUENCE QNEcQLERLD ALEPDNRIES EGGLIETWNP NNKQFRcAGV ALSRATLQRN DATA SEQUENCE ALRRPYYSNA PQEIFIQQGN GYFGMVFPGc PETFXXXXXX XXXXXXRYRD DATA SEQUENCE RHQKVNRFRE GDIIAVPTGI VFWMYNDQDT PVIAVSLTDI RSSNNQLDQM DATA SEQUENCE PRRFYLAGNH EQEFLQYQHQ XXXXXXXXXX GNNIFSGFKR DFLEDAFNVN DATA SEQUENCE RHIVDRLQGR NEDEEKGAIV KVKGGLSIIS PPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXT VcTAKLRLNI GPSSSPDIYN PEAGRIKTVT SLDLPVLRWL DATA SEQUENCE KLSAEHGSLH KNAMFVPHYN LNANSIIYAL KGRARLQVVN CNGNTVFDGE DATA SEQUENCE LEAGRALTVP QNYAVAAKSL SDRFSYVAFK TNDRAGIARL AGTSSVINNL DATA SEQUENCE PLDVVAATFN LQRNEARQLK SNNPFKFLVP AR 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.005 176.000 0.009 0.000 1.003 7 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 7 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 8 N N 1.721 120.427 118.700 0.010 0.000 2.610 8 N HA 0.094 4.834 4.740 0.000 0.000 0.309 8 N C 0.406 175.924 175.510 0.013 0.000 1.536 8 N CA 0.050 53.108 53.050 0.014 0.000 0.954 8 N CB 0.739 39.235 38.487 0.015 0.000 1.310 8 N HN 0.481 nan 8.380 nan 0.000 0.502 9 E N -0.742 119.463 120.200 0.008 0.000 2.233 9 E HA -0.149 4.201 4.350 0.000 0.000 0.199 9 E C 0.471 177.069 176.600 -0.004 0.000 1.004 9 E CA 1.094 57.495 56.400 0.002 0.000 0.819 9 E CB -0.045 29.653 29.700 -0.002 0.000 0.738 9 E HN 0.289 nan 8.360 nan 0.000 0.478 10 c N 0.525 119.129 118.600 0.006 0.000 2.881 10 c HA 0.183 4.753 4.570 0.000 0.000 0.290 10 c C 0.320 174.450 174.090 0.067 0.000 1.362 10 c CA -0.558 55.775 56.329 0.007 0.000 1.757 10 c CB -0.789 41.720 42.510 -0.001 0.000 2.265 10 c HN 0.317 nan 8.230 nan 0.000 0.600 11 Q N 1.472 121.306 119.800 0.058 0.000 2.844 11 Q HA 0.361 4.702 4.340 0.000 0.000 0.235 11 Q C -0.718 175.327 176.000 0.074 0.000 1.336 11 Q CA 0.370 56.218 55.803 0.075 0.000 1.026 11 Q CB 0.155 28.920 28.738 0.045 0.000 1.513 11 Q HN 0.633 nan 8.270 nan 0.000 0.577 12 L N 1.226 122.518 121.223 0.115 0.000 2.275 12 L HA 0.283 4.623 4.340 0.000 0.000 0.288 12 L C 0.921 177.868 176.870 0.129 0.000 1.046 12 L CA -0.382 54.513 54.840 0.093 0.000 0.805 12 L CB 1.166 43.255 42.059 0.050 0.000 1.193 12 L HN 0.365 nan 8.230 nan 0.000 0.426 13 E N 2.244 122.494 120.200 0.083 0.000 2.526 13 E HA 0.183 4.533 4.350 0.000 0.000 0.208 13 E C -0.035 176.611 176.600 0.076 0.000 0.997 13 E CA 0.040 56.483 56.400 0.073 0.000 0.961 13 E CB 1.045 30.771 29.700 0.043 0.000 1.030 13 E HN 0.358 nan 8.360 nan 0.000 0.483 14 R N 0.753 121.302 120.500 0.081 0.000 2.548 14 R HA 0.483 4.823 4.340 0.000 0.000 0.280 14 R C -1.443 174.914 176.300 0.095 0.000 1.061 14 R CA -0.406 55.748 56.100 0.090 0.000 0.915 14 R CB 1.094 31.434 30.300 0.066 0.000 1.210 14 R HN -0.022 nan 8.270 nan 0.000 0.442 15 L N 2.539 123.856 121.223 0.157 0.000 2.354 15 L HA 0.589 4.929 4.340 0.000 0.000 0.264 15 L C -0.412 176.600 176.870 0.237 0.000 1.008 15 L CA -0.941 53.965 54.840 0.109 0.000 0.819 15 L CB 2.523 44.596 42.059 0.024 0.000 1.339 15 L HN 0.485 nan 8.230 nan 0.000 0.420 16 D N 0.758 121.203 120.400 0.076 0.000 2.527 16 D HA 0.444 5.084 4.640 0.000 0.000 0.233 16 D C -0.720 175.590 176.300 0.017 0.000 1.063 16 D CA -0.475 53.625 54.000 0.167 0.000 0.880 16 D CB 2.611 43.487 40.800 0.127 0.000 1.457 16 D HN 0.545 nan 8.370 nan 0.000 0.475 17 A N 2.188 125.106 122.820 0.164 0.000 2.410 17 A HA 0.365 4.685 4.320 0.000 0.000 0.292 17 A C 0.118 177.803 177.584 0.168 0.000 1.232 17 A CA -0.171 51.925 52.037 0.099 0.000 0.893 17 A CB -0.386 18.732 19.000 0.197 0.000 1.131 17 A HN 0.433 nan 8.150 nan 0.000 0.530 18 L N 2.709 124.054 121.223 0.205 0.000 2.312 18 L HA 0.344 4.684 4.340 0.000 0.000 0.281 18 L C 0.644 177.830 176.870 0.527 0.000 1.070 18 L CA -0.203 54.843 54.840 0.343 0.000 0.805 18 L CB 1.133 43.441 42.059 0.415 0.000 1.174 18 L HN 0.716 nan 8.230 nan 0.000 0.434 19 E N 3.049 123.436 120.200 0.312 0.000 2.232 19 E HA 0.367 4.717 4.350 0.000 0.000 0.265 19 E C -2.336 174.052 176.600 -0.353 0.000 1.001 19 E CA -1.971 54.503 56.400 0.123 0.000 0.870 19 E CB 1.166 30.891 29.700 0.041 0.000 1.175 19 E HN 0.327 nan 8.360 nan 0.000 0.407 20 P HA -0.041 nan 4.420 nan 0.000 0.268 20 P C -0.359 176.709 177.300 -0.387 0.000 1.205 20 P CA 0.255 62.726 63.100 -1.049 0.000 0.771 20 P CB 0.428 31.540 31.700 -0.979 0.000 0.858 21 D N 0.636 120.914 120.400 -0.204 0.000 2.369 21 D HA 0.067 4.707 4.640 0.000 0.000 0.211 21 D C -0.230 176.057 176.300 -0.023 0.000 1.077 21 D CA 0.225 54.198 54.000 -0.044 0.000 0.842 21 D CB -0.311 40.528 40.800 0.065 0.000 0.947 21 D HN 0.246 nan 8.370 nan 0.000 0.509 22 N N -0.764 117.898 118.700 -0.063 0.000 2.396 22 N HA 0.475 5.215 4.740 0.000 0.000 0.275 22 N C -1.441 174.001 175.510 -0.112 0.000 1.218 22 N CA -0.716 52.292 53.050 -0.070 0.000 0.812 22 N CB 2.214 40.669 38.487 -0.054 0.000 1.592 22 N HN -0.166 nan 8.380 nan 0.000 0.480 23 R N 1.243 121.680 120.500 -0.105 0.000 2.532 23 R HA 0.585 4.925 4.340 0.000 0.000 0.297 23 R C -1.110 175.125 176.300 -0.108 0.000 0.984 23 R CA -0.563 55.473 56.100 -0.105 0.000 0.884 23 R CB 1.806 32.055 30.300 -0.085 0.000 1.182 23 R HN 0.442 nan 8.270 nan 0.000 0.442 24 I N 2.315 122.814 120.570 -0.120 0.000 2.411 24 I HA 0.249 4.419 4.170 0.000 0.000 0.284 24 I C -0.057 175.987 176.117 -0.121 0.000 1.012 24 I CA -0.591 60.632 61.300 -0.129 0.000 1.119 24 I CB 1.901 39.803 38.000 -0.162 0.000 1.261 24 I HN 0.425 nan 8.210 nan 0.000 0.448 25 E N 4.767 124.905 120.200 -0.103 0.000 2.301 25 E HA 0.431 4.781 4.350 0.000 0.000 0.275 25 E C -0.484 176.050 176.600 -0.109 0.000 1.030 25 E CA -0.336 56.011 56.400 -0.089 0.000 0.852 25 E CB 1.586 31.247 29.700 -0.065 0.000 1.060 25 E HN 0.673 nan 8.360 nan 0.000 0.401 26 S N 0.865 116.503 115.700 -0.103 0.000 2.667 26 S HA 0.188 4.658 4.470 0.000 0.000 0.292 26 S C 0.930 175.489 174.600 -0.068 0.000 1.126 26 S CA -0.964 57.167 58.200 -0.115 0.000 0.881 26 S CB 1.835 64.933 63.200 -0.170 0.000 1.132 26 S HN 0.718 nan 8.310 nan 0.000 0.492 27 E N 0.972 121.137 120.200 -0.057 0.000 2.086 27 E HA -0.199 4.151 4.350 0.000 0.000 0.205 27 E C 1.305 177.895 176.600 -0.015 0.000 1.027 27 E CA 1.799 58.182 56.400 -0.029 0.000 0.830 27 E CB -0.724 28.966 29.700 -0.017 0.000 0.751 27 E HN 0.869 nan 8.360 nan 0.000 0.456 28 G N -0.883 107.911 108.800 -0.010 0.000 3.690 28 G HA2 0.491 4.451 3.960 0.000 0.000 0.283 28 G HA3 0.491 4.451 3.960 0.000 0.000 0.283 28 G C 0.003 174.905 174.900 0.003 0.000 1.057 28 G CA 0.236 45.340 45.100 0.006 0.000 0.821 28 G HN 0.542 nan 8.290 nan 0.000 0.526 29 G N -0.669 108.123 108.800 -0.013 0.000 2.356 29 G HA2 0.479 4.439 3.960 0.000 0.000 0.281 29 G HA3 0.479 4.439 3.960 0.000 0.000 0.281 29 G C -2.365 172.517 174.900 -0.031 0.000 1.246 29 G CA -0.503 44.590 45.100 -0.011 0.000 0.889 29 G HN 0.757 nan 8.290 nan 0.000 0.486 30 L N -0.293 120.914 121.223 -0.026 0.000 2.472 30 L HA 0.832 5.172 4.340 0.000 0.000 0.260 30 L C -1.378 175.464 176.870 -0.046 0.000 0.963 30 L CA -0.649 54.165 54.840 -0.043 0.000 0.829 30 L CB 1.975 44.018 42.059 -0.027 0.000 1.348 30 L HN 0.567 nan 8.230 nan 0.000 0.408 31 I N 3.752 124.274 120.570 -0.080 0.000 2.411 31 I HA 0.391 4.561 4.170 0.000 0.000 0.284 31 I C -0.724 175.329 176.117 -0.107 0.000 1.012 31 I CA -0.472 60.773 61.300 -0.091 0.000 1.119 31 I CB 1.725 39.644 38.000 -0.136 0.000 1.261 31 I HN 0.618 nan 8.210 nan 0.000 0.448 32 E N 4.701 124.849 120.200 -0.087 0.000 2.166 32 E HA 0.436 4.786 4.350 0.000 0.000 0.275 32 E C -0.577 175.944 176.600 -0.130 0.000 0.941 32 E CA -0.710 55.605 56.400 -0.143 0.000 0.784 32 E CB 1.924 31.508 29.700 -0.193 0.000 1.115 32 E HN 0.550 nan 8.360 nan 0.000 0.399 33 T N -0.654 113.818 114.554 -0.136 0.000 2.855 33 T HA 0.360 4.710 4.350 0.000 0.000 0.281 33 T C -0.449 174.234 174.700 -0.027 0.000 1.007 33 T CA -0.920 61.182 62.100 0.003 0.000 1.009 33 T CB 0.923 69.822 68.868 0.051 0.000 0.983 33 T HN 0.369 nan 8.240 nan 0.000 0.455 34 W N 2.393 123.654 121.300 -0.064 0.000 2.315 34 W HA 0.272 4.932 4.660 0.000 0.000 0.316 34 W C 0.684 177.004 176.519 -0.332 0.000 1.211 34 W CA -0.679 56.575 57.345 -0.152 0.000 1.201 34 W CB 1.035 30.292 29.460 -0.338 0.000 1.184 34 W HN 0.669 nan 8.180 nan 0.000 0.544 35 N N 4.601 123.265 118.700 -0.059 0.000 2.429 35 N HA -0.018 4.722 4.740 0.000 0.000 0.271 35 N C -1.559 173.763 175.510 -0.314 0.000 1.272 35 N CA -0.827 52.010 53.050 -0.354 0.000 0.921 35 N CB 1.030 39.501 38.487 -0.027 0.000 1.128 35 N HN 0.059 nan 8.380 nan 0.000 0.481 36 P HA -0.030 nan 4.420 nan 0.000 0.222 36 P C 0.140 177.376 177.300 -0.108 0.000 1.147 36 P CA 1.233 64.136 63.100 -0.329 0.000 0.790 36 P CB 0.241 31.711 31.700 -0.383 0.000 0.780 37 N N -1.245 117.400 118.700 -0.092 0.000 2.422 37 N HA -0.045 4.695 4.740 0.000 0.000 0.181 37 N C 0.796 176.346 175.510 0.066 0.000 1.080 37 N CA -0.246 52.810 53.050 0.010 0.000 0.893 37 N CB -0.340 38.169 38.487 0.037 0.000 0.973 37 N HN 0.083 nan 8.380 nan 0.000 0.456 38 N N 2.397 121.170 118.700 0.123 0.000 2.356 38 N HA -0.120 4.620 4.740 0.000 0.000 0.252 38 N C 0.834 176.406 175.510 0.104 0.000 1.241 38 N CA 0.576 53.716 53.050 0.150 0.000 0.861 38 N CB 0.840 39.485 38.487 0.263 0.000 1.075 38 N HN 0.124 nan 8.380 nan 0.000 0.461 39 K N 2.945 123.372 120.400 0.046 0.000 2.147 39 K HA -0.180 4.140 4.320 0.000 0.000 0.205 39 K C 1.603 178.183 176.600 -0.033 0.000 1.049 39 K CA 1.338 57.632 56.287 0.012 0.000 0.936 39 K CB 0.127 32.631 32.500 0.007 0.000 0.722 39 K HN 0.622 nan 8.250 nan 0.000 0.446 40 Q N -0.648 119.094 119.800 -0.096 0.000 2.096 40 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 40 Q C 1.872 177.717 176.000 -0.258 0.000 0.982 40 Q CA 1.847 57.510 55.803 -0.233 0.000 0.850 40 Q CB -0.129 28.384 28.738 -0.375 0.000 0.901 40 Q HN 0.276 nan 8.270 nan 0.000 0.422 41 F N 0.332 120.250 119.950 -0.053 0.000 2.259 41 F HA -0.048 4.479 4.527 0.000 0.000 0.298 41 F C 2.267 178.021 175.800 -0.077 0.000 1.088 41 F CA 0.848 58.804 58.000 -0.074 0.000 1.358 41 F CB -0.150 38.808 39.000 -0.070 0.000 1.040 41 F HN -0.045 nan 8.300 nan 0.000 0.505 42 R N -0.632 119.928 120.500 0.100 0.000 2.080 42 R HA -0.233 4.107 4.340 0.000 0.000 0.236 42 R C 2.423 178.725 176.300 0.002 0.000 1.137 42 R CA 1.769 57.890 56.100 0.035 0.000 0.943 42 R CB -1.400 28.914 30.300 0.022 0.000 0.846 42 R HN 0.413 nan 8.270 nan 0.000 0.431 43 c N 0.656 119.241 118.600 -0.025 0.000 2.398 43 c HA -0.136 4.434 4.570 0.000 0.000 0.276 43 c C 2.886 176.944 174.090 -0.055 0.000 1.222 43 c CA 1.258 57.556 56.329 -0.052 0.000 1.746 43 c CB -0.992 41.460 42.510 -0.097 0.000 2.039 43 c HN 0.582 nan 8.230 nan 0.000 0.470 44 A N -0.921 121.866 122.820 -0.055 0.000 2.014 44 A HA 0.339 4.659 4.320 0.000 0.000 0.218 44 A C 1.986 179.565 177.584 -0.008 0.000 1.163 44 A CA 1.743 53.757 52.037 -0.040 0.000 0.652 44 A CB -1.124 17.855 19.000 -0.035 0.000 0.808 44 A HN 1.845 nan 8.150 nan 0.000 0.449 45 G N -1.270 107.533 108.800 0.005 0.000 2.182 45 G HA2 0.008 3.968 3.960 0.000 0.000 0.248 45 G HA3 0.008 3.968 3.960 0.000 0.000 0.248 45 G C 0.205 175.091 174.900 -0.023 0.000 1.042 45 G CA 0.815 45.910 45.100 -0.008 0.000 0.775 45 G HN 1.932 nan 8.290 nan 0.000 0.501 46 V N -4.263 115.646 119.914 -0.008 0.000 3.182 46 V HA 1.044 5.164 4.120 0.000 0.000 0.308 46 V C -0.069 175.933 176.094 -0.154 0.000 1.240 46 V CA -0.537 61.723 62.300 -0.068 0.000 1.063 46 V CB 1.915 33.713 31.823 -0.042 0.000 1.076 46 V HN 2.001 nan 8.190 nan 0.000 0.446 47 A N 1.736 124.389 122.820 -0.277 0.000 2.414 47 A HA 0.885 5.205 4.320 0.000 0.000 0.306 47 A C -1.312 176.054 177.584 -0.364 0.000 1.054 47 A CA -0.691 51.089 52.037 -0.428 0.000 0.724 47 A CB 1.829 20.494 19.000 -0.558 0.000 1.267 47 A HN 1.140 nan 8.150 nan 0.000 0.418 48 L N 2.080 123.045 121.223 -0.430 0.000 2.346 48 L HA 0.777 5.117 4.340 0.000 0.000 0.276 48 L C -0.182 176.788 176.870 0.166 0.000 1.006 48 L CA -0.224 54.416 54.840 -0.334 0.000 0.817 48 L CB 2.077 43.672 42.059 -0.773 0.000 1.272 48 L HN 1.054 nan 8.230 nan 0.000 0.421 49 S N 3.926 119.727 115.700 0.168 0.000 2.579 49 S HA 0.660 5.130 4.470 0.000 0.000 0.272 49 S C -1.064 173.695 174.600 0.265 0.000 1.141 49 S CA -0.963 57.436 58.200 0.332 0.000 0.843 49 S CB 2.675 65.951 63.200 0.126 0.000 1.122 49 S HN 0.724 nan 8.310 nan 0.000 0.468 50 R N 0.594 121.266 120.500 0.286 0.000 2.534 50 R HA 0.751 5.091 4.340 0.000 0.000 0.301 50 R C -1.134 175.221 176.300 0.091 0.000 0.961 50 R CA -0.561 55.657 56.100 0.196 0.000 0.871 50 R CB 1.692 32.170 30.300 0.297 0.000 1.170 50 R HN 1.000 nan 8.270 nan 0.000 0.446 51 A N 2.769 125.634 122.820 0.075 0.000 2.331 51 A HA 0.546 4.866 4.320 0.000 0.000 0.320 51 A C -0.910 176.709 177.584 0.058 0.000 1.138 51 A CA -0.568 51.499 52.037 0.051 0.000 0.790 51 A CB 1.753 20.789 19.000 0.060 0.000 1.206 51 A HN 0.663 nan 8.150 nan 0.000 0.470 52 T N 3.502 118.082 114.554 0.044 0.000 2.779 52 T HA 0.547 4.897 4.350 0.000 0.000 0.280 52 T C -0.460 174.263 174.700 0.039 0.000 0.987 52 T CA -0.182 61.946 62.100 0.047 0.000 0.966 52 T CB 0.479 69.372 68.868 0.041 0.000 0.933 52 T HN 0.457 nan 8.240 nan 0.000 0.442 53 L N 3.649 124.901 121.223 0.048 0.000 2.294 53 L HA 0.431 4.771 4.340 0.000 0.000 0.283 53 L C 0.557 177.438 176.870 0.020 0.000 1.015 53 L CA -1.176 53.690 54.840 0.042 0.000 0.831 53 L CB 1.065 43.164 42.059 0.067 0.000 1.217 53 L HN 0.424 nan 8.230 nan 0.000 0.420 54 Q N 2.276 122.081 119.800 0.009 0.000 2.631 54 Q HA 0.124 4.464 4.340 0.000 0.000 0.210 54 Q C 0.263 176.245 176.000 -0.029 0.000 1.094 54 Q CA -0.285 55.516 55.803 -0.003 0.000 1.055 54 Q CB 0.656 29.395 28.738 0.001 0.000 1.261 54 Q HN 0.481 nan 8.270 nan 0.000 0.615 55 R N 1.304 121.786 120.500 -0.030 0.000 2.504 55 R HA -0.176 4.164 4.340 0.000 0.000 0.291 55 R C -0.334 175.935 176.300 -0.053 0.000 0.974 55 R CA 0.777 56.847 56.100 -0.050 0.000 1.077 55 R CB -0.439 29.847 30.300 -0.023 0.000 0.926 55 R HN 0.709 nan 8.270 nan 0.000 0.407 56 N N 0.989 119.609 118.700 -0.133 0.000 2.721 56 N HA -0.249 4.491 4.740 0.000 0.000 0.249 56 N C -1.089 174.443 175.510 0.037 0.000 1.072 56 N CA 0.474 53.476 53.050 -0.080 0.000 0.710 56 N CB -0.484 38.069 38.487 0.110 0.000 0.993 56 N HN 0.699 nan 8.380 nan 0.000 0.547 57 A N 0.624 123.408 122.820 -0.061 0.000 2.312 57 A HA 0.673 4.993 4.320 0.000 0.000 0.326 57 A C -0.042 177.649 177.584 0.179 0.000 1.172 57 A CA -0.459 51.620 52.037 0.070 0.000 0.821 57 A CB 1.164 20.186 19.000 0.037 0.000 1.166 57 A HN 0.276 nan 8.150 nan 0.000 0.493 58 L N 2.515 123.897 121.223 0.264 0.000 2.316 58 L HA 0.488 4.828 4.340 0.000 0.000 0.280 58 L C 0.038 177.057 176.870 0.249 0.000 1.006 58 L CA -0.879 54.170 54.840 0.350 0.000 0.836 58 L CB 1.185 43.412 42.059 0.280 0.000 1.221 58 L HN 0.890 nan 8.230 nan 0.000 0.418 59 R N 5.300 125.967 120.500 0.279 0.000 2.605 59 R HA 0.126 4.466 4.340 0.000 0.000 0.271 59 R C -0.065 176.436 176.300 0.335 0.000 1.418 59 R CA -0.004 56.258 56.100 0.269 0.000 1.102 59 R CB -0.286 30.163 30.300 0.250 0.000 1.131 59 R HN 0.520 nan 8.270 nan 0.000 0.554 60 R N 4.670 125.356 120.500 0.309 0.000 2.697 60 R HA -0.007 4.333 4.340 0.000 0.000 0.265 60 R C -1.949 174.618 176.300 0.445 0.000 1.009 60 R CA -1.061 55.233 56.100 0.324 0.000 1.099 60 R CB -0.072 30.404 30.300 0.294 0.000 0.965 60 R HN 0.469 nan 8.270 nan 0.000 0.428 61 P HA -0.068 nan 4.420 nan 0.000 0.262 61 P C -1.293 176.240 177.300 0.388 0.000 1.182 61 P CA 0.684 64.002 63.100 0.363 0.000 0.761 61 P CB 0.195 32.067 31.700 0.288 0.000 0.795 62 Y N 2.310 122.712 120.300 0.170 0.000 2.625 62 Y HA 0.762 5.312 4.550 0.000 0.000 0.338 62 Y C -1.334 174.649 175.900 0.139 0.000 1.123 62 Y CA -1.681 56.394 58.100 -0.041 0.000 1.046 62 Y CB 1.069 39.204 38.460 -0.542 0.000 1.299 62 Y HN 0.499 nan 8.280 nan 0.000 0.464 63 Y N -0.589 119.757 120.300 0.076 0.000 2.638 63 Y HA 0.866 5.416 4.550 0.000 0.000 0.339 63 Y C -0.979 175.076 175.900 0.258 0.000 1.084 63 Y CA -1.102 57.005 58.100 0.013 0.000 1.068 63 Y CB 1.872 40.298 38.460 -0.056 0.000 1.294 63 Y HN 0.873 nan 8.280 nan 0.000 0.480 64 S N 0.388 116.282 115.700 0.323 0.000 2.556 64 S HA 0.281 4.751 4.470 0.000 0.000 0.271 64 S C -0.707 174.039 174.600 0.244 0.000 1.135 64 S CA -0.800 57.592 58.200 0.320 0.000 0.858 64 S CB 0.984 64.345 63.200 0.268 0.000 1.114 64 S HN 0.968 nan 8.310 nan 0.000 0.468 65 N N 2.084 120.934 118.700 0.249 0.000 2.416 65 N HA 0.316 5.056 4.740 0.000 0.000 0.215 65 N C -0.163 175.399 175.510 0.086 0.000 1.208 65 N CA 0.036 53.177 53.050 0.151 0.000 0.834 65 N CB 0.101 38.699 38.487 0.186 0.000 1.072 65 N HN 0.704 nan 8.380 nan 0.000 0.472 66 A N 0.151 123.013 122.820 0.069 0.000 2.605 66 A HA 0.586 4.906 4.320 0.000 0.000 0.294 66 A C -3.080 174.515 177.584 0.019 0.000 1.062 66 A CA -1.199 50.857 52.037 0.031 0.000 0.682 66 A CB 1.049 20.050 19.000 0.003 0.000 1.278 66 A HN 0.026 nan 8.150 nan 0.000 0.410 67 P HA 0.314 nan 4.420 nan 0.000 0.268 67 P C -0.838 176.445 177.300 -0.029 0.000 1.208 67 P CA 0.248 63.347 63.100 -0.002 0.000 0.777 67 P CB 0.408 32.120 31.700 0.019 0.000 0.875 68 Q N 0.523 120.288 119.800 -0.059 0.000 2.356 68 Q HA 0.396 4.736 4.340 0.000 0.000 0.270 68 Q C -0.838 175.102 176.000 -0.100 0.000 1.058 68 Q CA -0.615 55.133 55.803 -0.091 0.000 0.802 68 Q CB 2.424 31.092 28.738 -0.118 0.000 1.303 68 Q HN 0.386 nan 8.270 nan 0.000 0.444 69 E N 2.997 123.146 120.200 -0.084 0.000 2.176 69 E HA 0.463 4.813 4.350 0.000 0.000 0.267 69 E C -1.291 175.315 176.600 0.011 0.000 0.893 69 E CA -0.400 56.000 56.400 -0.001 0.000 0.761 69 E CB 1.062 30.846 29.700 0.139 0.000 1.133 69 E HN 0.493 nan 8.360 nan 0.000 0.409 70 I N 4.710 125.287 120.570 0.012 0.000 2.436 70 I HA 0.327 4.497 4.170 0.000 0.000 0.289 70 I C -0.920 175.291 176.117 0.157 0.000 1.010 70 I CA -0.939 60.374 61.300 0.022 0.000 1.098 70 I CB 1.212 39.106 38.000 -0.177 0.000 1.266 70 I HN 0.494 nan 8.210 nan 0.000 0.434 71 F N 7.503 127.528 119.950 0.126 0.000 2.436 71 F HA 0.522 5.049 4.527 0.000 0.000 0.340 71 F C -0.274 175.556 175.800 0.051 0.000 1.113 71 F CA -0.895 57.160 58.000 0.092 0.000 1.022 71 F CB 1.038 40.118 39.000 0.133 0.000 1.128 71 F HN 0.163 nan 8.300 nan 0.000 0.466 72 I N 6.874 127.036 120.570 -0.680 0.000 2.294 72 I HA 0.062 4.232 4.170 0.000 0.000 0.295 72 I C 1.127 176.834 176.117 -0.684 0.000 1.098 72 I CA 0.315 61.319 61.300 -0.493 0.000 1.277 72 I CB 0.644 38.502 38.000 -0.237 0.000 1.434 72 I HN 0.827 nan 8.210 nan 0.000 0.498 73 Q N 5.560 125.221 119.800 -0.231 0.000 2.187 73 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 73 Q C 0.431 176.457 176.000 0.043 0.000 0.957 73 Q CA 1.078 56.915 55.803 0.056 0.000 0.857 73 Q CB 0.678 29.613 28.738 0.327 0.000 0.929 73 Q HN 0.753 nan 8.270 nan 0.000 0.453 74 Q N -1.409 118.407 119.800 0.025 0.000 2.352 74 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 74 Q C -1.181 174.859 176.000 0.066 0.000 1.006 74 Q CA 0.062 55.894 55.803 0.049 0.000 0.880 74 Q CB 1.909 30.694 28.738 0.077 0.000 1.392 74 Q HN 0.335 nan 8.270 nan 0.000 0.401 75 G N 2.123 110.954 108.800 0.052 0.000 2.592 75 G HA2 -0.102 3.858 3.960 0.000 0.000 0.684 75 G HA3 -0.102 3.858 3.960 0.000 0.000 0.684 75 G C -1.539 173.390 174.900 0.049 0.000 1.291 75 G CA -0.418 44.716 45.100 0.057 0.000 0.891 75 G HN 0.770 nan 8.290 nan 0.000 0.544 76 N N -1.028 117.612 118.700 -0.100 0.000 2.525 76 N HA 0.875 5.615 4.740 0.000 0.000 0.270 76 N C 0.347 175.352 175.510 -0.840 0.000 1.321 76 N CA 0.245 53.024 53.050 -0.452 0.000 0.797 76 N CB 2.093 40.383 38.487 -0.328 0.000 1.529 76 N HN 1.784 nan 8.380 nan 0.000 0.491 77 G N -0.714 107.152 108.800 -1.556 0.000 2.360 77 G HA2 0.252 4.212 3.960 0.000 0.000 0.276 77 G HA3 0.252 4.212 3.960 0.000 0.000 0.276 77 G C -2.278 172.076 174.900 -0.910 0.000 1.256 77 G CA -0.601 43.804 45.100 -1.159 0.000 0.890 77 G HN 0.300 nan 8.290 nan 0.000 0.486 78 Y N -0.007 120.370 120.300 0.128 0.000 2.429 78 Y HA 0.779 5.329 4.550 0.000 0.000 0.342 78 Y C 0.086 176.257 175.900 0.452 0.000 1.004 78 Y CA -1.171 57.109 58.100 0.300 0.000 1.075 78 Y CB 1.884 40.557 38.460 0.356 0.000 1.214 78 Y HN 0.701 nan 8.280 nan 0.000 0.455 79 F N -0.740 119.295 119.950 0.141 0.000 2.613 79 F HA 1.016 5.543 4.527 0.000 0.000 0.314 79 F C -0.523 174.712 175.800 -0.941 0.000 1.075 79 F CA -1.553 56.128 58.000 -0.533 0.000 0.945 79 F CB 1.744 40.646 39.000 -0.164 0.000 1.310 79 F HN 0.600 nan 8.300 nan 0.000 0.467 80 G N 2.059 109.818 108.800 -1.736 0.000 2.620 80 G HA2 0.634 4.594 3.960 0.000 0.000 0.301 80 G HA3 0.634 4.594 3.960 0.000 0.000 0.301 80 G C -2.038 172.588 174.900 -0.456 0.000 1.347 80 G CA -1.068 43.414 45.100 -1.029 0.000 0.971 80 G HN 0.759 nan 8.290 nan 0.000 0.488 81 M N 1.071 120.680 119.600 0.015 0.000 2.535 81 M HA 0.431 4.911 4.480 0.000 0.000 0.314 81 M C -0.856 175.520 176.300 0.126 0.000 1.153 81 M CA -0.930 54.444 55.300 0.123 0.000 0.924 81 M CB 2.889 35.626 32.600 0.229 0.000 1.710 81 M HN 0.187 nan 8.290 nan 0.000 0.451 82 V N 3.509 123.414 119.914 -0.015 0.000 2.275 82 V HA 0.344 4.464 4.120 0.000 0.000 0.272 82 V C -1.002 174.994 176.094 -0.163 0.000 1.028 82 V CA -0.377 61.935 62.300 0.020 0.000 0.810 82 V CB 0.096 31.957 31.823 0.063 0.000 1.043 82 V HN 0.570 nan 8.190 nan 0.000 0.453 83 F N 5.835 125.791 119.950 0.011 0.000 2.404 83 F HA 0.423 4.950 4.527 0.000 0.000 0.358 83 F C -1.804 173.977 175.800 -0.031 0.000 1.120 83 F CA -2.562 55.420 58.000 -0.030 0.000 1.144 83 F CB 0.997 39.969 39.000 -0.047 0.000 1.133 83 F HN 0.316 nan 8.300 nan 0.000 0.495 84 P HA 0.100 nan 4.420 nan 0.000 0.258 84 P C 0.500 177.828 177.300 0.047 0.000 1.187 84 P CA 0.685 63.801 63.100 0.027 0.000 0.767 84 P CB 0.302 31.988 31.700 -0.023 0.000 0.770 85 G N 1.922 110.744 108.800 0.037 0.000 2.203 85 G HA2 -0.182 3.778 3.960 0.000 0.000 0.231 85 G HA3 -0.182 3.778 3.960 0.000 0.000 0.231 85 G C -0.085 174.829 174.900 0.023 0.000 1.058 85 G CA -0.589 44.523 45.100 0.021 0.000 0.781 85 G HN 0.640 nan 8.290 nan 0.000 0.496 86 c N 0.355 118.978 118.600 0.040 0.000 2.456 86 c HA 0.659 5.229 4.570 0.000 0.000 0.325 86 c C -1.545 172.554 174.090 0.014 0.000 1.217 86 c CA -1.440 54.902 56.329 0.021 0.000 1.687 86 c CB 1.416 43.946 42.510 0.034 0.000 2.270 86 c HN 0.475 nan 8.230 nan 0.000 0.499 87 P HA 0.072 nan 4.420 nan 0.000 0.261 87 P C -0.094 177.203 177.300 -0.005 0.000 1.173 87 P CA 0.714 63.808 63.100 -0.010 0.000 0.760 87 P CB 0.404 32.094 31.700 -0.018 0.000 0.783 88 E N 0.434 120.624 120.200 -0.016 0.000 2.330 88 E HA 0.492 4.842 4.350 0.000 0.000 0.256 88 E C -0.071 176.496 176.600 -0.055 0.000 1.146 88 E CA -0.565 55.817 56.400 -0.030 0.000 0.945 88 E CB 0.822 30.490 29.700 -0.053 0.000 1.182 88 E HN 0.280 nan 8.360 nan 0.000 0.480 89 T N 0.044 114.532 114.554 -0.111 0.000 2.901 89 T HA 0.427 4.777 4.350 0.000 0.000 0.293 89 T C -1.121 173.484 174.700 -0.159 0.000 1.084 89 T CA -0.405 61.640 62.100 -0.090 0.000 1.008 89 T CB 0.400 69.254 68.868 -0.024 0.000 1.170 89 T HN 0.470 nan 8.240 nan 0.000 0.509 104 Y N 2.605 122.917 120.300 0.020 0.000 2.650 104 Y HA 0.127 4.677 4.550 0.000 0.000 0.331 104 Y C 0.859 176.763 175.900 0.006 0.000 1.165 104 Y CA 0.108 58.212 58.100 0.007 0.000 1.473 104 Y CB 0.397 38.849 38.460 -0.013 0.000 1.224 104 Y HN 0.075 nan 8.280 nan 0.000 0.533 105 R N 2.295 122.892 120.500 0.163 0.000 2.697 105 R HA -0.065 4.275 4.340 0.000 0.000 0.265 105 R C -0.768 175.431 176.300 -0.168 0.000 1.009 105 R CA 0.393 56.504 56.100 0.019 0.000 1.099 105 R CB 0.240 30.552 30.300 0.020 0.000 0.965 105 R HN 0.673 nan 8.270 nan 0.000 0.428 106 D N 0.671 120.766 120.400 -0.508 0.000 2.646 106 D HA 0.181 4.821 4.640 0.000 0.000 0.245 106 D C -0.938 175.001 176.300 -0.600 0.000 1.099 106 D CA -0.607 53.165 54.000 -0.380 0.000 0.849 106 D CB 1.154 41.864 40.800 -0.151 0.000 1.448 106 D HN 0.164 nan 8.370 nan 0.000 0.489 107 R N 2.757 123.058 120.500 -0.332 0.000 2.368 107 R HA 0.475 4.815 4.340 0.000 0.000 0.302 107 R C -0.550 175.662 176.300 -0.146 0.000 1.002 107 R CA -0.530 55.368 56.100 -0.336 0.000 0.929 107 R CB 0.992 31.167 30.300 -0.208 0.000 1.073 107 R HN 0.742 nan 8.270 nan 0.000 0.464 108 H N 0.470 119.493 119.070 -0.078 0.000 3.003 108 H HA 0.166 4.722 4.556 0.000 0.000 0.327 108 H C -1.312 174.046 175.328 0.049 0.000 1.353 108 H CA -0.973 55.075 56.048 -0.001 0.000 1.142 108 H CB 0.947 30.716 29.762 0.013 0.000 1.864 108 H HN 0.405 nan 8.280 nan 0.000 0.529 109 Q N 0.939 120.898 119.800 0.266 0.000 2.382 109 Q HA 0.150 4.490 4.340 0.000 0.000 0.229 109 Q C 0.136 176.315 176.000 0.298 0.000 1.006 109 Q CA -0.648 55.285 55.803 0.217 0.000 0.916 109 Q CB 1.536 30.396 28.738 0.203 0.000 1.235 109 Q HN 0.332 nan 8.270 nan 0.000 0.512 110 K N 1.532 122.039 120.400 0.178 0.000 2.491 110 K HA -0.011 4.309 4.320 0.000 0.000 0.279 110 K C -0.618 176.034 176.600 0.087 0.000 1.026 110 K CA 0.036 56.404 56.287 0.134 0.000 1.070 110 K CB 0.296 32.823 32.500 0.044 0.000 0.887 110 K HN 0.448 nan 8.250 nan 0.000 0.481 111 V N 4.258 124.228 119.914 0.092 0.000 2.383 111 V HA 0.294 4.414 4.120 0.000 0.000 0.275 111 V C -0.769 175.235 176.094 -0.151 0.000 1.036 111 V CA -0.668 61.605 62.300 -0.043 0.000 0.889 111 V CB 0.977 32.833 31.823 0.055 0.000 0.985 111 V HN 0.722 nan 8.190 nan 0.000 0.459 112 N N 5.072 123.520 118.700 -0.419 0.000 2.456 112 N HA 0.531 5.271 4.740 0.000 0.000 0.296 112 N C -0.591 174.863 175.510 -0.093 0.000 1.102 112 N CA -0.777 52.058 53.050 -0.360 0.000 0.924 112 N CB 1.226 39.303 38.487 -0.683 0.000 1.186 112 N HN 0.656 nan 8.380 nan 0.000 0.492 113 R N 1.303 121.876 120.500 0.123 0.000 2.390 113 R HA 0.263 4.603 4.340 0.000 0.000 0.291 113 R C -0.772 175.723 176.300 0.324 0.000 1.070 113 R CA -0.250 55.957 56.100 0.179 0.000 1.014 113 R CB 0.206 30.560 30.300 0.089 0.000 1.007 113 R HN 0.585 nan 8.270 nan 0.000 0.466 114 F N 0.444 120.576 119.950 0.303 0.000 2.480 114 F HA 0.633 5.160 4.527 0.000 0.000 0.329 114 F C -0.333 175.502 175.800 0.058 0.000 1.091 114 F CA -1.220 56.915 58.000 0.224 0.000 0.972 114 F CB 1.058 40.171 39.000 0.187 0.000 1.150 114 F HN 0.250 nan 8.300 nan 0.000 0.467 115 R N 1.022 121.627 120.500 0.175 0.000 2.832 115 R HA 0.319 4.659 4.340 0.000 0.000 0.271 115 R C -0.987 175.349 176.300 0.059 0.000 0.996 115 R CA -1.195 54.923 56.100 0.031 0.000 0.977 115 R CB 1.697 31.995 30.300 -0.003 0.000 1.168 115 R HN 0.793 nan 8.270 nan 0.000 0.482 116 E N 0.529 120.724 120.200 -0.008 0.000 2.493 116 E HA 0.054 4.404 4.350 0.000 0.000 0.255 116 E C 0.340 176.856 176.600 -0.140 0.000 0.999 116 E CA 1.178 57.538 56.400 -0.066 0.000 0.934 116 E CB 0.224 29.898 29.700 -0.042 0.000 0.940 116 E HN 0.806 nan 8.360 nan 0.000 0.473 117 G N 3.872 112.471 108.800 -0.336 0.000 2.131 117 G HA2 -0.197 3.763 3.960 0.000 0.000 0.223 117 G HA3 -0.197 3.763 3.960 0.000 0.000 0.223 117 G C -0.362 174.422 174.900 -0.193 0.000 0.990 117 G CA -0.019 44.892 45.100 -0.315 0.000 0.671 117 G HN 0.608 nan 8.290 nan 0.000 0.521 118 D N 0.231 120.485 120.400 -0.242 0.000 2.255 118 D HA 0.536 5.176 4.640 0.000 0.000 0.249 118 D C 0.645 176.934 176.300 -0.017 0.000 1.078 118 D CA -0.205 53.754 54.000 -0.069 0.000 0.896 118 D CB 0.956 41.755 40.800 -0.002 0.000 1.194 118 D HN 0.054 nan 8.370 nan 0.000 0.429 119 I N 2.996 123.617 120.570 0.085 0.000 2.336 119 I HA 0.318 4.488 4.170 0.000 0.000 0.292 119 I C 0.087 176.199 176.117 -0.007 0.000 0.991 119 I CA -0.441 60.924 61.300 0.108 0.000 1.227 119 I CB 1.016 39.093 38.000 0.128 0.000 1.366 119 I HN 0.199 nan 8.210 nan 0.000 0.466 120 I N 5.505 126.018 120.570 -0.094 0.000 2.389 120 I HA 0.414 4.584 4.170 0.000 0.000 0.288 120 I C 0.286 176.289 176.117 -0.191 0.000 0.999 120 I CA -0.680 60.482 61.300 -0.229 0.000 1.129 120 I CB 1.918 39.600 38.000 -0.530 0.000 1.288 120 I HN 0.570 nan 8.210 nan 0.000 0.444 121 A N 6.838 129.595 122.820 -0.105 0.000 2.269 121 A HA 0.600 4.920 4.320 0.000 0.000 0.302 121 A C -0.330 177.189 177.584 -0.109 0.000 1.266 121 A CA -0.350 51.648 52.037 -0.066 0.000 0.894 121 A CB 0.394 19.406 19.000 0.021 0.000 1.147 121 A HN 0.490 nan 8.150 nan 0.000 0.537 122 V N 6.537 126.337 119.914 -0.189 0.000 2.275 122 V HA 0.241 4.361 4.120 0.000 0.000 0.272 122 V C -2.207 173.813 176.094 -0.124 0.000 1.028 122 V CA -1.522 60.639 62.300 -0.231 0.000 0.810 122 V CB 0.886 32.430 31.823 -0.465 0.000 1.043 122 V HN 0.740 nan 8.190 nan 0.000 0.453 123 P HA 0.075 nan 4.420 nan 0.000 0.270 123 P C 0.286 177.551 177.300 -0.059 0.000 1.227 123 P CA 0.044 63.128 63.100 -0.027 0.000 0.788 123 P CB 0.240 31.945 31.700 0.008 0.000 0.926 124 T N 1.464 116.009 114.554 -0.015 0.000 2.867 124 T HA 0.313 4.663 4.350 0.000 0.000 0.297 124 T C 1.388 176.063 174.700 -0.041 0.000 0.989 124 T CA 1.342 63.438 62.100 -0.006 0.000 1.159 124 T CB -0.642 68.239 68.868 0.022 0.000 0.928 124 T HN 0.827 nan 8.240 nan 0.000 0.538 125 G N 3.125 111.919 108.800 -0.010 0.000 2.162 125 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 125 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 125 G C 0.210 175.000 174.900 -0.183 0.000 0.976 125 G CA -0.506 44.559 45.100 -0.058 0.000 0.655 125 G HN 0.646 nan 8.290 nan 0.000 0.533 126 I N 1.469 121.925 120.570 -0.189 0.000 2.441 126 I HA 0.280 4.450 4.170 0.000 0.000 0.287 126 I C 1.280 177.301 176.117 -0.161 0.000 1.049 126 I CA -0.901 60.212 61.300 -0.312 0.000 1.381 126 I CB 1.102 38.780 38.000 -0.537 0.000 1.409 126 I HN -0.109 nan 8.210 nan 0.000 0.523 127 V N 7.762 127.603 119.914 -0.121 0.000 2.655 127 V HA 0.055 4.175 4.120 0.000 0.000 0.300 127 V C -0.165 175.964 176.094 0.058 0.000 1.044 127 V CA 0.155 62.474 62.300 0.031 0.000 1.095 127 V CB 0.661 32.543 31.823 0.099 0.000 0.952 127 V HN 0.522 nan 8.190 nan 0.000 0.485 128 F N 6.569 126.401 119.950 -0.196 0.000 2.569 128 F HA 0.787 5.314 4.527 0.000 0.000 0.312 128 F C -0.962 174.833 175.800 -0.009 0.000 1.109 128 F CA -1.139 56.736 58.000 -0.209 0.000 0.919 128 F CB 1.573 40.344 39.000 -0.381 0.000 1.211 128 F HN 0.633 nan 8.300 nan 0.000 0.446 129 W N 6.228 127.130 121.300 -0.662 0.000 3.031 129 W HA 0.754 5.414 4.660 0.000 0.000 0.337 129 W C -2.205 173.952 176.519 -0.602 0.000 1.187 129 W CA -1.352 55.712 57.345 -0.469 0.000 1.166 129 W CB 1.542 30.939 29.460 -0.104 0.000 1.437 129 W HN 0.547 nan 8.180 nan 0.000 0.551 130 M N 2.336 121.962 119.600 0.043 0.000 2.572 130 M HA 0.454 4.934 4.480 0.000 0.000 0.299 130 M C -2.037 174.609 176.300 0.577 0.000 1.205 130 M CA -0.874 54.530 55.300 0.173 0.000 0.876 130 M CB 3.755 36.358 32.600 0.005 0.000 1.728 130 M HN 0.491 nan 8.290 nan 0.000 0.458 131 Y N 1.653 122.267 120.300 0.523 0.000 2.470 131 Y HA 0.443 4.993 4.550 0.000 0.000 0.341 131 Y C -1.336 174.772 175.900 0.346 0.000 1.021 131 Y CA -1.027 57.335 58.100 0.436 0.000 1.025 131 Y CB 1.365 40.131 38.460 0.510 0.000 1.266 131 Y HN 0.662 nan 8.280 nan 0.000 0.448 132 N N 4.567 122.969 118.700 -0.497 0.000 2.462 132 N HA 0.133 4.873 4.740 0.000 0.000 0.242 132 N C -0.147 174.852 175.510 -0.852 0.000 1.010 132 N CA -0.310 52.463 53.050 -0.462 0.000 0.939 132 N CB 0.657 39.028 38.487 -0.193 0.000 1.127 132 N HN 0.795 nan 8.380 nan 0.000 0.509 133 D N 1.537 121.595 120.400 -0.569 0.000 2.328 133 D HA 0.019 4.659 4.640 0.000 0.000 0.221 133 D C 0.055 176.268 176.300 -0.145 0.000 1.072 133 D CA 0.455 54.313 54.000 -0.238 0.000 0.850 133 D CB 0.536 41.371 40.800 0.058 0.000 0.922 133 D HN 0.505 nan 8.370 nan 0.000 0.516 134 Q N -0.657 119.029 119.800 -0.189 0.000 3.226 134 Q HA 0.283 4.623 4.340 0.000 0.000 0.276 134 Q C -0.188 175.760 176.000 -0.086 0.000 1.029 134 Q CA -0.723 55.010 55.803 -0.116 0.000 0.854 134 Q CB 1.223 29.883 28.738 -0.130 0.000 1.567 134 Q HN -0.222 nan 8.270 nan 0.000 0.481 135 D N -0.408 119.957 120.400 -0.059 0.000 2.566 135 D HA 0.055 4.695 4.640 0.000 0.000 0.253 135 D C -0.308 175.975 176.300 -0.028 0.000 0.992 135 D CA 0.658 54.636 54.000 -0.036 0.000 0.940 135 D CB 0.302 41.088 40.800 -0.023 0.000 1.095 135 D HN 0.287 nan 8.370 nan 0.000 0.480 136 T N 3.531 118.069 114.554 -0.026 0.000 2.831 136 T HA 0.134 4.484 4.350 0.000 0.000 0.291 136 T C -2.458 172.239 174.700 -0.006 0.000 0.981 136 T CA -0.807 61.287 62.100 -0.011 0.000 1.174 136 T CB 1.021 69.885 68.868 -0.008 0.000 0.929 136 T HN -0.027 nan 8.240 nan 0.000 0.532 137 P HA 0.091 nan 4.420 nan 0.000 0.264 137 P C -0.424 176.900 177.300 0.040 0.000 1.183 137 P CA -0.261 62.850 63.100 0.018 0.000 0.763 137 P CB 0.372 32.087 31.700 0.025 0.000 0.807 138 V N 5.509 125.457 119.914 0.057 0.000 2.583 138 V HA 0.221 4.341 4.120 0.000 0.000 0.287 138 V C 0.606 176.750 176.094 0.083 0.000 1.051 138 V CA 0.042 62.404 62.300 0.103 0.000 1.010 138 V CB 0.452 32.388 31.823 0.189 0.000 0.988 138 V HN 0.366 nan 8.190 nan 0.000 0.478 139 I N 4.350 124.969 120.570 0.082 0.000 2.410 139 I HA 0.669 4.839 4.170 0.000 0.000 0.286 139 I C 0.025 176.180 176.117 0.062 0.000 1.009 139 I CA -0.433 60.919 61.300 0.087 0.000 1.111 139 I CB 1.718 39.792 38.000 0.124 0.000 1.262 139 I HN 0.650 nan 8.210 nan 0.000 0.443 140 A N 6.492 129.342 122.820 0.050 0.000 2.319 140 A HA 0.697 5.017 4.320 0.000 0.000 0.310 140 A C -0.694 176.924 177.584 0.057 0.000 1.152 140 A CA -0.606 51.441 52.037 0.017 0.000 0.783 140 A CB 1.507 20.482 19.000 -0.042 0.000 1.184 140 A HN 0.583 nan 8.150 nan 0.000 0.474 141 V N 2.365 122.329 119.914 0.083 0.000 2.435 141 V HA 0.865 4.985 4.120 0.000 0.000 0.290 141 V C -0.129 175.946 176.094 -0.032 0.000 1.030 141 V CA 0.176 62.473 62.300 -0.004 0.000 0.881 141 V CB 1.176 32.859 31.823 -0.233 0.000 0.983 141 V HN 1.284 nan 8.190 nan 0.000 0.445 142 S N 6.204 121.818 115.700 -0.144 0.000 2.502 142 S HA 0.725 5.195 4.470 0.000 0.000 0.304 142 S C -0.846 173.513 174.600 -0.402 0.000 1.097 142 S CA -0.725 57.352 58.200 -0.206 0.000 1.045 142 S CB 1.561 64.727 63.200 -0.056 0.000 1.019 142 S HN 1.282 nan 8.310 nan 0.000 0.481 143 L N 3.115 123.978 121.223 -0.600 0.000 2.272 143 L HA 0.564 4.904 4.340 0.000 0.000 0.289 143 L C -0.617 176.084 176.870 -0.281 0.000 1.032 143 L CA 0.005 54.494 54.840 -0.585 0.000 0.810 143 L CB 1.407 42.930 42.059 -0.894 0.000 1.205 143 L HN 0.844 nan 8.230 nan 0.000 0.422 144 T N 2.776 117.203 114.554 -0.211 0.000 2.743 144 T HA 0.129 4.479 4.350 0.000 0.000 0.292 144 T C -0.350 174.268 174.700 -0.136 0.000 0.972 144 T CA -0.220 61.796 62.100 -0.140 0.000 0.967 144 T CB 0.726 69.512 68.868 -0.137 0.000 0.926 144 T HN 0.477 nan 8.240 nan 0.000 0.459 145 D N 3.661 124.009 120.400 -0.086 0.000 2.608 145 D HA 0.189 4.829 4.640 0.000 0.000 0.224 145 D C 1.263 177.533 176.300 -0.050 0.000 1.123 145 D CA -0.411 53.554 54.000 -0.058 0.000 1.030 145 D CB -0.363 40.422 40.800 -0.025 0.000 1.093 145 D HN 0.505 nan 8.370 nan 0.000 0.497 146 I N 1.681 122.205 120.570 -0.076 0.000 2.194 146 I HA -0.345 3.825 4.170 0.000 0.000 0.246 146 I C 2.484 178.581 176.117 -0.034 0.000 1.093 146 I CA 1.153 62.412 61.300 -0.068 0.000 1.355 146 I CB -0.140 37.800 38.000 -0.099 0.000 1.046 146 I HN 0.382 nan 8.210 nan 0.000 0.413 147 R N 0.904 121.387 120.500 -0.027 0.000 2.193 147 R HA -0.054 4.286 4.340 0.000 0.000 0.229 147 R C 1.373 177.672 176.300 -0.002 0.000 1.110 147 R CA 0.701 56.794 56.100 -0.012 0.000 0.988 147 R CB -0.721 29.573 30.300 -0.009 0.000 0.871 147 R HN 0.222 nan 8.270 nan 0.000 0.458 148 S N 1.155 116.855 115.700 0.000 0.000 2.571 148 S HA -0.089 4.381 4.470 0.000 0.000 0.298 148 S C 1.236 175.847 174.600 0.017 0.000 1.280 148 S CA 0.175 58.383 58.200 0.013 0.000 1.052 148 S CB 0.791 64.003 63.200 0.019 0.000 0.799 148 S HN 0.554 nan 8.310 nan 0.000 0.501 149 S N 3.790 119.503 115.700 0.021 0.000 2.515 149 S HA -0.038 4.432 4.470 0.000 0.000 0.231 149 S C 1.279 175.898 174.600 0.031 0.000 0.987 149 S CA 0.481 58.695 58.200 0.022 0.000 0.936 149 S CB -0.378 62.833 63.200 0.019 0.000 0.766 149 S HN 0.799 nan 8.310 nan 0.000 0.528 150 N N 2.560 121.285 118.700 0.040 0.000 2.459 150 N HA 0.000 4.740 4.740 0.000 0.000 0.181 150 N C 0.234 175.767 175.510 0.038 0.000 1.046 150 N CA 0.491 53.570 53.050 0.048 0.000 0.904 150 N CB -0.620 37.905 38.487 0.063 0.000 0.964 150 N HN 0.524 nan 8.380 nan 0.000 0.444 151 N N 1.888 120.607 118.700 0.031 0.000 2.402 151 N HA 0.029 4.769 4.740 0.000 0.000 0.252 151 N C -0.027 175.501 175.510 0.029 0.000 1.118 151 N CA 0.194 53.262 53.050 0.031 0.000 0.945 151 N CB 0.384 38.884 38.487 0.021 0.000 1.147 151 N HN 0.080 nan 8.380 nan 0.000 0.495 152 Q N 2.855 122.675 119.800 0.034 0.000 2.188 152 Q HA 0.236 4.576 4.340 0.000 0.000 0.212 152 Q C 0.330 176.352 176.000 0.037 0.000 0.846 152 Q CA -0.096 55.725 55.803 0.031 0.000 0.989 152 Q CB 0.702 29.456 28.738 0.028 0.000 1.114 152 Q HN 0.586 nan 8.270 nan 0.000 0.488 153 L N 0.015 121.265 121.223 0.046 0.000 2.826 153 L HA 0.212 4.552 4.340 0.000 0.000 0.160 153 L C 0.675 177.567 176.870 0.037 0.000 1.810 153 L CA -0.450 54.422 54.840 0.053 0.000 2.452 153 L CB 0.022 42.130 42.059 0.082 0.000 2.919 153 L HN 0.151 nan 8.230 nan 0.000 0.622 154 D N -1.784 118.637 120.400 0.034 0.000 2.509 154 D HA 0.096 4.736 4.640 0.000 0.000 0.275 154 D C 0.359 176.662 176.300 0.004 0.000 1.189 154 D CA -0.355 53.657 54.000 0.020 0.000 1.098 154 D CB 0.329 41.142 40.800 0.022 0.000 1.177 154 D HN 0.266 nan 8.370 nan 0.000 0.599 155 Q N -1.509 118.288 119.800 -0.005 0.000 2.319 155 Q HA 0.220 4.560 4.340 0.000 0.000 0.202 155 Q C -0.186 175.781 176.000 -0.054 0.000 0.896 155 Q CA -0.075 55.713 55.803 -0.026 0.000 0.942 155 Q CB 0.282 29.008 28.738 -0.019 0.000 1.083 155 Q HN 0.276 nan 8.270 nan 0.000 0.510 156 M N 2.738 122.313 119.600 -0.041 0.000 2.188 156 M HA 0.209 4.689 4.480 0.000 0.000 0.354 156 M C -2.267 173.958 176.300 -0.126 0.000 1.342 156 M CA -2.390 52.868 55.300 -0.069 0.000 1.117 156 M CB 0.279 32.873 32.600 -0.009 0.000 1.670 156 M HN -0.096 nan 8.290 nan 0.000 0.466 157 P HA 0.215 nan 4.420 nan 0.000 0.268 157 P C -0.866 176.307 177.300 -0.211 0.000 1.205 157 P CA 0.100 62.957 63.100 -0.405 0.000 0.771 157 P CB 0.706 31.761 31.700 -1.076 0.000 0.858 158 R N 2.390 122.857 120.500 -0.055 0.000 2.686 158 R HA 0.539 4.879 4.340 0.000 0.000 0.283 158 R C 0.020 176.336 176.300 0.028 0.000 0.978 158 R CA -0.805 55.281 56.100 -0.024 0.000 0.897 158 R CB 2.641 32.891 30.300 -0.082 0.000 1.192 158 R HN 0.455 nan 8.270 nan 0.000 0.457 159 R N 2.097 122.548 120.500 -0.081 0.000 2.534 159 R HA 0.396 4.736 4.340 0.000 0.000 0.301 159 R C -1.235 174.829 176.300 -0.392 0.000 0.961 159 R CA -0.611 55.427 56.100 -0.104 0.000 0.871 159 R CB 1.488 31.727 30.300 -0.101 0.000 1.170 159 R HN 0.334 nan 8.270 nan 0.000 0.446 160 F N 2.775 122.458 119.950 -0.445 0.000 2.411 160 F HA 0.357 4.884 4.527 0.000 0.000 0.352 160 F C -0.371 175.126 175.800 -0.504 0.000 1.123 160 F CA -0.654 57.008 58.000 -0.563 0.000 1.044 160 F CB 0.878 39.161 39.000 -1.196 0.000 1.135 160 F HN 0.344 nan 8.300 nan 0.000 0.461 161 Y N 3.660 123.954 120.300 -0.011 0.000 2.328 161 Y HA 0.309 4.859 4.550 0.000 0.000 0.337 161 Y C 1.117 177.076 175.900 0.098 0.000 1.008 161 Y CA -0.654 57.493 58.100 0.078 0.000 1.129 161 Y CB 1.317 39.771 38.460 -0.010 0.000 1.185 161 Y HN 0.523 nan 8.280 nan 0.000 0.476 162 L N 2.032 123.447 121.223 0.320 0.000 2.141 162 L HA -0.016 4.324 4.340 0.000 0.000 0.209 162 L C 1.096 178.185 176.870 0.365 0.000 1.094 162 L CA 1.058 56.080 54.840 0.304 0.000 0.763 162 L CB -0.345 41.937 42.059 0.370 0.000 0.908 162 L HN 0.684 nan 8.230 nan 0.000 0.437 163 A N -1.299 121.712 122.820 0.318 0.000 2.486 163 A HA 0.737 5.057 4.320 0.000 0.000 0.277 163 A C 0.156 177.822 177.584 0.137 0.000 1.282 163 A CA 0.093 52.269 52.037 0.232 0.000 0.784 163 A CB 0.880 19.997 19.000 0.195 0.000 1.350 163 A HN 0.271 nan 8.150 nan 0.000 0.454 164 G N -0.414 108.445 108.800 0.099 0.000 2.698 164 G HA2 0.118 4.078 3.960 0.000 0.000 0.225 164 G HA3 0.118 4.078 3.960 0.000 0.000 0.225 164 G C -0.463 174.428 174.900 -0.015 0.000 1.345 164 G CA 0.296 45.441 45.100 0.075 0.000 0.871 164 G HN 1.931 nan 8.290 nan 0.000 0.540 165 N N -0.040 118.652 118.700 -0.014 0.000 2.636 165 N HA 0.405 5.145 4.740 0.000 0.000 0.287 165 N C -0.533 174.947 175.510 -0.050 0.000 1.817 165 N CA 0.293 53.309 53.050 -0.058 0.000 0.842 165 N CB -0.072 38.406 38.487 -0.014 0.000 1.353 165 N HN 1.096 nan 8.380 nan 0.000 0.500 166 H N -2.158 116.835 119.070 -0.130 0.000 2.895 166 H HA 0.569 5.125 4.556 0.000 0.000 0.373 166 H C -0.708 174.507 175.328 -0.188 0.000 1.174 166 H CA -0.900 55.048 56.048 -0.166 0.000 1.144 166 H CB 0.845 30.476 29.762 -0.218 0.000 1.793 166 H HN -0.050 nan 8.280 nan 0.000 0.551 167 E N 1.369 121.533 120.200 -0.061 0.000 2.398 167 E HA -0.028 4.322 4.350 0.000 0.000 0.263 167 E C -0.034 176.552 176.600 -0.024 0.000 1.046 167 E CA -0.579 55.768 56.400 -0.087 0.000 0.908 167 E CB 0.835 30.491 29.700 -0.074 0.000 0.963 167 E HN 0.609 nan 8.360 nan 0.000 0.431 168 Q N 2.459 122.237 119.800 -0.036 0.000 2.373 168 Q HA -0.056 4.284 4.340 0.000 0.000 0.255 168 Q C -0.080 175.905 176.000 -0.025 0.000 0.980 168 Q CA 0.023 55.873 55.803 0.080 0.000 0.882 168 Q CB 0.847 29.672 28.738 0.144 0.000 1.249 168 Q HN 0.471 nan 8.270 nan 0.000 0.438 169 E N 2.293 122.424 120.200 -0.115 0.000 2.267 169 E HA -0.137 4.213 4.350 0.000 0.000 0.197 169 E C 0.665 177.083 176.600 -0.303 0.000 0.998 169 E CA 1.416 57.631 56.400 -0.309 0.000 0.830 169 E CB -0.159 29.219 29.700 -0.536 0.000 0.751 169 E HN 0.576 nan 8.360 nan 0.000 0.491 170 F N -0.400 119.583 119.950 0.056 0.000 2.721 170 F HA 0.252 4.779 4.527 0.000 0.000 0.301 170 F C 1.650 177.496 175.800 0.077 0.000 1.096 170 F CA -0.345 57.753 58.000 0.163 0.000 1.308 170 F CB -0.047 39.022 39.000 0.115 0.000 1.086 170 F HN -0.003 nan 8.300 nan 0.000 0.587 171 L N 0.812 122.095 121.223 0.100 0.000 2.079 171 L HA -0.268 4.072 4.340 0.000 0.000 0.210 171 L C 2.375 179.218 176.870 -0.045 0.000 1.081 171 L CA 1.705 56.554 54.840 0.015 0.000 0.752 171 L CB -0.448 41.584 42.059 -0.045 0.000 0.896 171 L HN 0.315 nan 8.230 nan 0.000 0.433 172 Q N -1.829 117.856 119.800 -0.191 0.000 2.561 172 Q HA -0.212 4.128 4.340 0.000 0.000 0.217 172 Q C 0.824 176.598 176.000 -0.377 0.000 0.980 172 Q CA 1.361 56.963 55.803 -0.335 0.000 0.927 172 Q CB -0.252 28.181 28.738 -0.509 0.000 0.980 172 Q HN 0.550 nan 8.270 nan 0.000 0.525 173 Y N 0.316 120.658 120.300 0.069 0.000 2.430 173 Y HA 0.278 4.828 4.550 0.000 0.000 0.248 173 Y C 0.640 176.584 175.900 0.074 0.000 1.108 173 Y CA -0.601 57.547 58.100 0.081 0.000 1.264 173 Y CB 0.541 39.068 38.460 0.111 0.000 1.172 173 Y HN 0.099 nan 8.280 nan 0.000 0.520 174 Q N -0.137 119.768 119.800 0.175 0.000 2.396 174 Q HA 0.125 4.465 4.340 0.000 0.000 0.221 174 Q C -0.671 175.415 176.000 0.142 0.000 1.025 174 Q CA -0.240 55.641 55.803 0.131 0.000 0.946 174 Q CB 0.532 29.314 28.738 0.072 0.000 1.224 174 Q HN 0.238 nan 8.270 nan 0.000 0.539 175 H N 0.978 120.069 119.070 0.035 0.000 2.718 175 H HA 0.083 4.639 4.556 0.000 0.000 0.295 175 H C -0.439 174.896 175.328 0.011 0.000 1.051 175 H CA -0.382 55.679 56.048 0.023 0.000 1.260 175 H CB 0.514 30.291 29.762 0.026 0.000 1.403 175 H HN 0.381 nan 8.280 nan 0.000 0.488 188 N N -0.445 118.207 118.700 -0.081 0.000 2.116 188 N HA 0.119 4.859 4.740 0.000 0.000 0.230 188 N C 0.267 175.713 175.510 -0.107 0.000 1.326 188 N CA -0.450 52.529 53.050 -0.118 0.000 0.867 188 N CB 0.659 39.034 38.487 -0.187 0.000 1.174 188 N HN 0.667 nan 8.380 nan 0.000 0.506 189 N N 1.308 119.982 118.700 -0.044 0.000 2.413 189 N HA 0.177 4.917 4.740 0.000 0.000 0.266 189 N C 1.091 176.625 175.510 0.039 0.000 1.238 189 N CA -0.485 52.585 53.050 0.034 0.000 0.972 189 N CB 1.528 40.087 38.487 0.120 0.000 1.210 189 N HN -0.013 nan 8.380 nan 0.000 0.547 190 I N -3.116 117.466 120.570 0.020 0.000 2.315 190 I HA -0.125 4.045 4.170 0.000 0.000 0.248 190 I C 1.502 177.616 176.117 -0.005 0.000 1.117 190 I CA 1.045 62.321 61.300 -0.040 0.000 1.404 190 I CB -0.528 37.438 38.000 -0.056 0.000 1.071 190 I HN 0.215 nan 8.210 nan 0.000 0.419 191 F N 2.494 122.606 119.950 0.269 0.000 2.216 191 F HA -0.179 4.348 4.527 0.000 0.000 0.300 191 F C 3.033 178.976 175.800 0.238 0.000 1.085 191 F CA 1.583 59.803 58.000 0.366 0.000 1.326 191 F CB -1.012 38.145 39.000 0.263 0.000 1.027 191 F HN 0.265 nan 8.300 nan 0.000 0.497 192 S N -0.334 115.522 115.700 0.260 0.000 2.469 192 S HA -0.054 4.416 4.470 0.000 0.000 0.238 192 S C 2.220 176.843 174.600 0.038 0.000 0.998 192 S CA 1.010 59.288 58.200 0.131 0.000 0.957 192 S CB -0.998 62.242 63.200 0.065 0.000 0.764 192 S HN 0.335 nan 8.310 nan 0.000 0.514 193 G N -0.264 108.494 108.800 -0.071 0.000 2.623 193 G HA2 0.254 4.214 3.960 0.000 0.000 0.214 193 G HA3 0.254 4.214 3.960 0.000 0.000 0.214 193 G C 0.103 174.836 174.900 -0.278 0.000 1.138 193 G CA -0.252 44.710 45.100 -0.231 0.000 0.794 193 G HN 0.467 nan 8.290 nan 0.000 0.535 194 F N 0.352 120.361 119.950 0.099 0.000 2.377 194 F HA 0.428 4.955 4.527 0.000 0.000 0.328 194 F C 0.822 176.637 175.800 0.024 0.000 1.094 194 F CA -1.242 56.808 58.000 0.083 0.000 1.093 194 F CB 1.160 40.288 39.000 0.214 0.000 1.214 194 F HN -0.255 nan 8.300 nan 0.000 0.518 195 K N 2.014 122.477 120.400 0.106 0.000 2.448 195 K HA 0.054 4.374 4.320 0.000 0.000 0.278 195 K C 1.292 177.956 176.600 0.107 0.000 1.009 195 K CA -0.088 56.190 56.287 -0.015 0.000 0.995 195 K CB 0.575 32.911 32.500 -0.273 0.000 0.917 195 K HN 0.665 nan 8.250 nan 0.000 0.481 196 R N 2.234 122.790 120.500 0.093 0.000 2.117 196 R HA -0.193 4.147 4.340 0.000 0.000 0.243 196 R C 1.032 177.419 176.300 0.145 0.000 1.143 196 R CA 2.362 58.531 56.100 0.116 0.000 0.968 196 R CB -0.068 30.276 30.300 0.074 0.000 0.863 196 R HN 0.714 nan 8.270 nan 0.000 0.444 197 D N -0.257 120.227 120.400 0.139 0.000 2.104 197 D HA -0.184 4.456 4.640 0.000 0.000 0.194 197 D C 1.508 177.997 176.300 0.314 0.000 0.994 197 D CA 1.170 55.284 54.000 0.190 0.000 0.830 197 D CB -0.247 40.660 40.800 0.178 0.000 0.959 197 D HN 0.081 nan 8.370 nan 0.000 0.452 198 F N 0.330 120.317 119.950 0.062 0.000 2.126 198 F HA -0.096 4.431 4.527 0.000 0.000 0.299 198 F C 2.065 177.877 175.800 0.019 0.000 1.096 198 F CA 0.586 58.601 58.000 0.025 0.000 1.255 198 F CB -0.727 38.288 39.000 0.025 0.000 0.997 198 F HN -0.020 nan 8.300 nan 0.000 0.479 199 L N -0.049 121.351 121.223 0.295 0.000 2.056 199 L HA -0.153 4.187 4.340 0.000 0.000 0.207 199 L C 2.264 179.287 176.870 0.256 0.000 1.078 199 L CA 1.466 56.480 54.840 0.290 0.000 0.749 199 L CB -1.271 40.963 42.059 0.291 0.000 0.901 199 L HN 0.168 nan 8.230 nan 0.000 0.433 200 E N -0.446 119.858 120.200 0.173 0.000 2.058 200 E HA -0.234 4.116 4.350 0.000 0.000 0.194 200 E C 1.735 178.390 176.600 0.092 0.000 0.997 200 E CA 1.427 57.901 56.400 0.123 0.000 0.801 200 E CB -0.112 29.643 29.700 0.092 0.000 0.746 200 E HN 0.484 nan 8.360 nan 0.000 0.450 201 D N 0.395 120.834 120.400 0.065 0.000 2.117 201 D HA -0.124 4.516 4.640 0.000 0.000 0.197 201 D C 1.854 178.116 176.300 -0.063 0.000 0.987 201 D CA 1.319 55.317 54.000 -0.004 0.000 0.829 201 D CB -0.286 40.495 40.800 -0.033 0.000 0.961 201 D HN 0.169 nan 8.370 nan 0.000 0.460 202 A N -0.213 122.547 122.820 -0.100 0.000 1.930 202 A HA -0.089 4.231 4.320 0.000 0.000 0.217 202 A C 1.830 179.211 177.584 -0.338 0.000 1.175 202 A CA 0.925 52.803 52.037 -0.264 0.000 0.627 202 A CB -0.639 18.138 19.000 -0.372 0.000 0.815 202 A HN 0.162 nan 8.150 nan 0.000 0.443 203 F N -1.535 118.380 119.950 -0.057 0.000 2.656 203 F HA 0.184 4.712 4.527 0.000 0.000 0.291 203 F C 0.952 176.721 175.800 -0.052 0.000 1.122 203 F CA 0.441 58.404 58.000 -0.062 0.000 1.427 203 F CB -0.017 38.931 39.000 -0.087 0.000 1.125 203 F HN 0.328 nan 8.300 nan 0.000 0.583 204 N N 0.646 119.414 118.700 0.113 0.000 2.746 204 N HA -0.162 4.578 4.740 0.000 0.000 0.250 204 N C -1.015 174.534 175.510 0.066 0.000 1.055 204 N CA 0.755 53.841 53.050 0.059 0.000 0.699 204 N CB -1.169 37.332 38.487 0.023 0.000 0.919 204 N HN 0.182 nan 8.380 nan 0.000 0.548 205 V N -1.989 117.971 119.914 0.076 0.000 3.160 205 V HA 0.774 4.894 4.120 0.000 0.000 0.310 205 V C 0.444 176.558 176.094 0.032 0.000 1.181 205 V CA -0.752 61.571 62.300 0.038 0.000 1.047 205 V CB 1.685 33.510 31.823 0.003 0.000 1.068 205 V HN 0.465 nan 8.190 nan 0.000 0.441 206 N N 0.646 119.361 118.700 0.025 0.000 2.399 206 N HA 0.246 4.986 4.740 0.000 0.000 0.250 206 N C 0.725 176.257 175.510 0.037 0.000 1.272 206 N CA -0.135 52.937 53.050 0.037 0.000 0.928 206 N CB 0.436 38.950 38.487 0.046 0.000 1.158 206 N HN 0.805 nan 8.380 nan 0.000 0.463 207 R N -0.657 119.873 120.500 0.050 0.000 2.117 207 R HA -0.237 4.103 4.340 0.000 0.000 0.243 207 R C 2.022 178.352 176.300 0.050 0.000 1.143 207 R CA 1.753 57.882 56.100 0.048 0.000 0.968 207 R CB -0.915 29.417 30.300 0.054 0.000 0.863 207 R HN 0.835 nan 8.270 nan 0.000 0.444 208 H N -0.230 118.830 119.070 -0.017 0.000 2.326 208 H HA -0.083 4.473 4.556 0.000 0.000 0.301 208 H C 1.974 177.274 175.328 -0.046 0.000 1.081 208 H CA 2.084 58.117 56.048 -0.026 0.000 1.334 208 H CB -0.031 29.717 29.762 -0.024 0.000 1.385 208 H HN 0.251 nan 8.280 nan 0.000 0.504 209 I N 0.511 120.985 120.570 -0.160 0.000 2.208 209 I HA -0.258 3.912 4.170 0.000 0.000 0.245 209 I C 2.720 178.675 176.117 -0.269 0.000 1.097 209 I CA 0.911 62.060 61.300 -0.252 0.000 1.363 209 I CB -0.188 37.721 38.000 -0.152 0.000 1.051 209 I HN 0.111 nan 8.210 nan 0.000 0.413 210 V N 0.736 120.545 119.914 -0.175 0.000 2.343 210 V HA -0.303 3.817 4.120 0.000 0.000 0.247 210 V C 2.101 178.121 176.094 -0.123 0.000 1.051 210 V CA 1.998 64.212 62.300 -0.144 0.000 1.036 210 V CB -0.675 31.130 31.823 -0.030 0.000 0.654 210 V HN 0.400 nan 8.190 nan 0.000 0.451 211 D N -0.286 120.046 120.400 -0.113 0.000 2.104 211 D HA -0.149 4.491 4.640 0.000 0.000 0.194 211 D C 2.429 178.652 176.300 -0.130 0.000 0.994 211 D CA 1.040 54.986 54.000 -0.090 0.000 0.830 211 D CB -0.309 40.452 40.800 -0.065 0.000 0.959 211 D HN 0.213 nan 8.370 nan 0.000 0.452 212 R N 0.215 120.569 120.500 -0.243 0.000 2.094 212 R HA -0.131 4.209 4.340 0.000 0.000 0.239 212 R C 2.370 178.578 176.300 -0.153 0.000 1.137 212 R CA 0.445 56.413 56.100 -0.220 0.000 0.943 212 R CB -1.235 28.873 30.300 -0.320 0.000 0.850 212 R HN 0.222 nan 8.270 nan 0.000 0.433 213 L N 1.845 122.939 121.223 -0.214 0.000 2.051 213 L HA -0.234 4.106 4.340 0.000 0.000 0.214 213 L C 2.138 178.988 176.870 -0.034 0.000 1.076 213 L CA 1.852 56.550 54.840 -0.235 0.000 0.758 213 L CB -0.500 41.279 42.059 -0.467 0.000 0.890 213 L HN 0.284 nan 8.230 nan 0.000 0.433 214 Q N -1.149 118.651 119.800 -0.001 0.000 2.451 214 Q HA 0.147 4.487 4.340 0.000 0.000 0.206 214 Q C 1.185 177.216 176.000 0.052 0.000 0.947 214 Q CA 0.548 56.404 55.803 0.088 0.000 0.937 214 Q CB 0.055 28.843 28.738 0.083 0.000 1.025 214 Q HN 0.644 nan 8.270 nan 0.000 0.511 215 G N 1.836 110.645 108.800 0.014 0.000 2.221 215 G HA2 -0.337 3.623 3.960 0.000 0.000 0.265 215 G HA3 -0.337 3.623 3.960 0.000 0.000 0.265 215 G C 0.624 175.525 174.900 0.001 0.000 1.041 215 G CA 0.551 45.656 45.100 0.007 0.000 0.807 215 G HN 0.341 nan 8.290 nan 0.000 0.502 216 R N -0.318 120.179 120.500 -0.005 0.000 2.081 216 R HA -0.044 4.296 4.340 0.000 0.000 0.235 216 R C 1.779 178.079 176.300 -0.000 0.000 1.131 216 R CA 1.441 57.541 56.100 -0.001 0.000 0.960 216 R CB -0.205 30.095 30.300 0.001 0.000 0.856 216 R HN 0.431 nan 8.270 nan 0.000 0.436 217 N N 0.858 119.557 118.700 -0.002 0.000 2.322 217 N HA -0.029 4.711 4.740 0.000 0.000 0.194 217 N C -0.134 175.378 175.510 0.004 0.000 1.126 217 N CA 0.241 53.294 53.050 0.005 0.000 0.845 217 N CB 0.426 38.922 38.487 0.014 0.000 0.976 217 N HN 0.357 nan 8.380 nan 0.000 0.475 218 E N 1.057 121.258 120.200 0.002 0.000 2.277 218 E HA 0.104 4.454 4.350 0.000 0.000 0.274 218 E C -1.108 175.494 176.600 0.003 0.000 1.022 218 E CA -0.642 55.761 56.400 0.005 0.000 0.853 218 E CB 1.076 30.782 29.700 0.011 0.000 1.086 218 E HN -0.044 nan 8.360 nan 0.000 0.397 219 D N 2.019 122.421 120.400 0.003 0.000 2.225 219 D HA 0.030 4.670 4.640 0.000 0.000 0.249 219 D C 0.582 176.882 176.300 -0.000 0.000 1.052 219 D CA 0.010 54.009 54.000 -0.003 0.000 0.909 219 D CB 1.256 42.052 40.800 -0.006 0.000 1.186 219 D HN 0.446 nan 8.370 nan 0.000 0.431 220 E N 1.226 121.422 120.200 -0.006 0.000 2.204 220 E HA -0.178 4.172 4.350 0.000 0.000 0.195 220 E C 1.038 177.625 176.600 -0.022 0.000 0.990 220 E CA 0.791 57.189 56.400 -0.002 0.000 0.821 220 E CB 0.228 29.919 29.700 -0.014 0.000 0.750 220 E HN 0.613 nan 8.360 nan 0.000 0.477 221 E N 0.586 120.767 120.200 -0.031 0.000 2.274 221 E HA -0.137 4.213 4.350 0.000 0.000 0.194 221 E C 1.868 178.433 176.600 -0.059 0.000 0.996 221 E CA 0.463 56.834 56.400 -0.047 0.000 0.840 221 E CB 0.150 29.828 29.700 -0.036 0.000 0.772 221 E HN 0.073 nan 8.360 nan 0.000 0.491 222 K N -0.070 120.304 120.400 -0.043 0.000 1.985 222 K HA -0.095 4.225 4.320 0.000 0.000 0.210 222 K C 0.926 177.463 176.600 -0.106 0.000 1.047 222 K CA 1.263 57.523 56.287 -0.045 0.000 0.932 222 K CB -0.114 32.380 32.500 -0.010 0.000 0.716 222 K HN 0.221 nan 8.250 nan 0.000 0.439 223 G N -1.666 107.031 108.800 -0.172 0.000 2.660 223 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 223 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 223 G C 0.455 174.944 174.900 -0.685 0.000 1.345 223 G CA 0.022 44.818 45.100 -0.507 0.000 0.877 223 G HN 0.432 nan 8.290 nan 0.000 0.549 224 A N -0.768 121.506 122.820 -0.910 0.000 2.014 224 A HA 0.507 4.827 4.320 0.000 0.000 0.218 224 A C 1.272 178.803 177.584 -0.088 0.000 1.163 224 A CA 1.673 53.412 52.037 -0.496 0.000 0.652 224 A CB -0.196 18.570 19.000 -0.390 0.000 0.808 224 A HN 1.011 nan 8.150 nan 0.000 0.449 225 I N -0.317 120.189 120.570 -0.106 0.000 2.433 225 I HA 0.496 4.666 4.170 0.000 0.000 0.292 225 I C -0.976 175.140 176.117 -0.002 0.000 1.001 225 I CA -0.663 60.638 61.300 0.002 0.000 1.119 225 I CB 2.071 40.075 38.000 0.006 0.000 1.289 225 I HN -0.121 nan 8.210 nan 0.000 0.438 226 V N 6.114 126.057 119.914 0.049 0.000 2.841 226 V HA 0.332 4.452 4.120 0.000 0.000 0.310 226 V C -0.421 175.716 176.094 0.071 0.000 1.090 226 V CA -0.881 61.445 62.300 0.044 0.000 0.930 226 V CB 2.712 34.565 31.823 0.050 0.000 1.014 226 V HN 0.619 nan 8.190 nan 0.000 0.425 227 K N 3.580 124.013 120.400 0.054 0.000 2.349 227 K HA 0.354 4.674 4.320 0.000 0.000 0.288 227 K C -0.662 175.989 176.600 0.085 0.000 1.058 227 K CA -0.255 56.074 56.287 0.069 0.000 0.953 227 K CB 1.299 33.825 32.500 0.043 0.000 0.997 227 K HN 0.442 nan 8.250 nan 0.000 0.477 228 V N 6.044 126.040 119.914 0.138 0.000 2.338 228 V HA -0.010 4.110 4.120 0.000 0.000 0.255 228 V C 1.424 177.573 176.094 0.091 0.000 1.082 228 V CA -0.104 62.268 62.300 0.120 0.000 0.951 228 V CB 0.333 32.264 31.823 0.180 0.000 1.102 228 V HN 0.751 nan 8.190 nan 0.000 0.489 229 K N 4.190 124.622 120.400 0.052 0.000 2.030 229 K HA -0.237 4.083 4.320 0.000 0.000 0.222 229 K C 1.836 178.463 176.600 0.045 0.000 1.056 229 K CA 2.130 58.442 56.287 0.041 0.000 0.957 229 K CB -0.349 32.165 32.500 0.024 0.000 0.727 229 K HN 0.789 nan 8.250 nan 0.000 0.452 230 G N 0.164 108.986 108.800 0.037 0.000 3.233 230 G HA2 0.348 4.309 3.960 0.000 0.000 0.227 230 G HA3 0.348 4.309 3.960 0.000 0.000 0.227 230 G C 0.221 175.156 174.900 0.059 0.000 1.175 230 G CA 0.417 45.539 45.100 0.038 0.000 0.781 230 G HN 0.609 nan 8.290 nan 0.000 0.542 231 G N -0.438 108.418 108.800 0.094 0.000 2.705 231 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 231 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 231 G C -0.330 174.601 174.900 0.052 0.000 1.285 231 G CA -0.821 44.375 45.100 0.160 0.000 0.800 231 G HN 0.451 nan 8.290 nan 0.000 0.611 232 L N 1.061 122.252 121.223 -0.054 0.000 2.360 232 L HA 0.405 4.745 4.340 0.000 0.000 0.276 232 L C 1.315 178.096 176.870 -0.149 0.000 1.121 232 L CA -0.068 54.576 54.840 -0.326 0.000 0.845 232 L CB 1.422 42.891 42.059 -0.984 0.000 1.143 232 L HN 0.654 nan 8.230 nan 0.000 0.452 233 S N 5.908 121.533 115.700 -0.126 0.000 3.036 233 S HA 0.504 4.974 4.470 0.000 0.000 0.301 233 S C -0.471 174.061 174.600 -0.113 0.000 1.205 233 S CA -0.584 57.571 58.200 -0.074 0.000 0.999 233 S CB -0.924 62.250 63.200 -0.043 0.000 1.337 233 S HN 0.406 nan 8.310 nan 0.000 0.515 234 I N 3.597 124.081 120.570 -0.144 0.000 2.649 234 I HA 0.610 4.780 4.170 0.000 0.000 0.289 234 I C -1.020 174.902 176.117 -0.325 0.000 1.222 234 I CA -1.041 60.130 61.300 -0.215 0.000 1.046 234 I CB 2.025 39.842 38.000 -0.305 0.000 1.272 234 I HN 0.254 nan 8.210 nan 0.000 0.425 235 I N 1.788 122.208 120.570 -0.250 0.000 2.722 235 I HA 0.712 4.882 4.170 0.000 0.000 0.295 235 I C -0.848 175.170 176.117 -0.167 0.000 1.161 235 I CA -0.483 60.651 61.300 -0.276 0.000 1.032 235 I CB 1.793 39.722 38.000 -0.118 0.000 1.244 235 I HN 0.680 nan 8.210 nan 0.000 0.421 236 S N 2.625 118.248 115.700 -0.127 0.000 2.761 236 S HA 0.338 4.808 4.470 0.000 0.000 0.273 236 S C -2.081 172.511 174.600 -0.014 0.000 1.073 236 S CA 0.170 58.353 58.200 -0.028 0.000 1.048 236 S CB -0.212 63.033 63.200 0.075 0.000 0.955 236 S HN 0.686 nan 8.310 nan 0.000 0.500 237 P HA 0.266 nan 4.420 nan 0.000 0.269 237 P C -2.264 175.046 177.300 0.016 0.000 1.217 237 P CA -0.520 62.600 63.100 0.033 0.000 0.783 237 P CB -0.402 31.349 31.700 0.086 0.000 0.898 317 V N 2.899 122.689 119.914 -0.205 0.000 2.445 317 V HA 0.477 4.597 4.120 0.000 0.000 0.283 317 V C 1.076 176.918 176.094 -0.420 0.000 1.014 317 V CA -0.676 61.487 62.300 -0.229 0.000 0.852 317 V CB 0.701 32.443 31.823 -0.135 0.000 1.021 317 V HN 0.755 nan 8.190 nan 0.000 0.435 318 c N 0.014 118.353 118.600 -0.434 0.000 3.228 318 c HA 0.130 4.700 4.570 0.000 0.000 0.290 318 c C 2.065 175.897 174.090 -0.431 0.000 1.301 318 c CA 0.663 56.553 56.329 -0.733 0.000 1.703 318 c CB -0.243 41.891 42.510 -0.626 0.000 2.141 318 c HN 0.714 nan 8.230 nan 0.000 0.656 319 T N 1.448 115.851 114.554 -0.251 0.000 3.160 319 T HA 0.349 4.699 4.350 0.000 0.000 0.257 319 T C 0.983 175.609 174.700 -0.124 0.000 1.147 319 T CA 0.957 62.970 62.100 -0.145 0.000 1.064 319 T CB -0.678 68.136 68.868 -0.090 0.000 0.949 319 T HN 0.776 nan 8.240 nan 0.000 0.526 320 A N 1.223 123.937 122.820 -0.176 0.000 2.366 320 A HA 0.415 4.735 4.320 0.000 0.000 0.249 320 A C 0.335 177.883 177.584 -0.059 0.000 1.084 320 A CA -0.395 51.578 52.037 -0.107 0.000 0.794 320 A CB 0.203 19.125 19.000 -0.131 0.000 1.034 320 A HN 0.493 nan 8.150 nan 0.000 0.491 321 K N 0.283 120.682 120.400 -0.002 0.000 2.368 321 K HA 0.266 4.586 4.320 0.000 0.000 0.282 321 K C -0.434 176.207 176.600 0.068 0.000 1.035 321 K CA -0.363 55.949 56.287 0.041 0.000 0.973 321 K CB 0.277 32.806 32.500 0.049 0.000 0.957 321 K HN 0.462 nan 8.250 nan 0.000 0.474 322 L N 3.818 125.119 121.223 0.130 0.000 2.728 322 L HA 0.260 4.600 4.340 0.000 0.000 0.238 322 L C 0.117 177.080 176.870 0.155 0.000 1.143 322 L CA 0.525 55.470 54.840 0.174 0.000 0.937 322 L CB -0.391 41.856 42.059 0.313 0.000 1.225 322 L HN 0.574 nan 8.230 nan 0.000 0.507 323 R N 0.230 120.817 120.500 0.145 0.000 2.579 323 R HA 0.562 4.902 4.340 0.000 0.000 0.260 323 R C -2.371 173.991 176.300 0.103 0.000 1.103 323 R CA -0.535 55.646 56.100 0.134 0.000 0.942 323 R CB 1.695 32.166 30.300 0.285 0.000 1.251 323 R HN 0.000 nan 8.270 nan 0.000 0.450 324 L N 3.144 124.413 121.223 0.075 0.000 2.549 324 L HA 0.424 4.764 4.340 0.000 0.000 0.259 324 L C -1.562 175.339 176.870 0.051 0.000 0.934 324 L CA -0.642 54.234 54.840 0.060 0.000 0.865 324 L CB 2.217 44.305 42.059 0.049 0.000 1.352 324 L HN 0.676 nan 8.230 nan 0.000 0.410 325 N N 4.875 123.596 118.700 0.036 0.000 2.434 325 N HA 0.387 5.127 4.740 0.000 0.000 0.272 325 N C 0.118 175.628 175.510 0.000 0.000 1.040 325 N CA -0.266 52.794 53.050 0.017 0.000 0.956 325 N CB 1.304 39.793 38.487 0.002 0.000 1.108 325 N HN 0.759 nan 8.380 nan 0.000 0.481 326 I N 0.400 120.969 120.570 -0.002 0.000 3.947 326 I HA 0.461 4.632 4.170 0.000 0.000 0.327 326 I C 0.716 176.708 176.117 -0.209 0.000 1.519 326 I CA -0.731 60.541 61.300 -0.046 0.000 1.122 326 I CB 0.456 38.459 38.000 0.006 0.000 1.146 326 I HN 0.246 nan 8.210 nan 0.000 0.442 327 G N 2.162 110.835 108.800 -0.211 0.000 2.510 327 G HA2 0.348 4.308 3.960 0.000 0.000 0.280 327 G HA3 0.348 4.308 3.960 0.000 0.000 0.280 327 G C -1.534 173.259 174.900 -0.178 0.000 1.386 327 G CA -0.818 44.089 45.100 -0.322 0.000 1.047 327 G HN 0.066 nan 8.290 nan 0.000 0.527 328 P HA -0.113 nan 4.420 nan 0.000 0.223 328 P C 1.811 179.076 177.300 -0.059 0.000 1.144 328 P CA 1.733 64.798 63.100 -0.059 0.000 0.783 328 P CB -0.004 31.679 31.700 -0.027 0.000 0.771 329 S N -0.871 114.793 115.700 -0.059 0.000 2.406 329 S HA -0.030 4.440 4.470 0.000 0.000 0.228 329 S C 1.250 175.824 174.600 -0.044 0.000 1.020 329 S CA 0.218 58.390 58.200 -0.046 0.000 0.965 329 S CB -1.145 62.032 63.200 -0.038 0.000 0.798 329 S HN 0.303 nan 8.310 nan 0.000 0.488 330 S N 1.360 117.030 115.700 -0.049 0.000 2.603 330 S HA 0.441 4.911 4.470 0.000 0.000 0.268 330 S C -0.011 174.566 174.600 -0.040 0.000 1.317 330 S CA -0.647 57.531 58.200 -0.038 0.000 1.012 330 S CB 1.057 64.235 63.200 -0.036 0.000 0.926 330 S HN 0.157 nan 8.310 nan 0.000 0.539 331 S N 2.890 118.572 115.700 -0.030 0.000 2.481 331 S HA 0.380 4.850 4.470 0.000 0.000 0.276 331 S C -2.322 172.268 174.600 -0.017 0.000 1.247 331 S CA -1.300 56.883 58.200 -0.030 0.000 1.053 331 S CB -0.289 62.899 63.200 -0.020 0.000 0.925 331 S HN 0.585 nan 8.310 nan 0.000 0.491 332 P HA 0.171 nan 4.420 nan 0.000 0.269 332 P C 0.165 177.482 177.300 0.029 0.000 1.209 332 P CA -0.310 62.804 63.100 0.023 0.000 0.776 332 P CB 0.506 32.248 31.700 0.070 0.000 0.876 333 D N 1.081 121.491 120.400 0.016 0.000 2.103 333 D HA -0.003 4.637 4.640 0.000 0.000 0.199 333 D C 0.744 177.060 176.300 0.028 0.000 0.978 333 D CA 1.550 55.550 54.000 0.000 0.000 0.829 333 D CB 0.045 40.820 40.800 -0.043 0.000 0.981 333 D HN 0.344 nan 8.370 nan 0.000 0.464 334 I N 0.136 120.736 120.570 0.050 0.000 2.436 334 I HA 0.210 4.380 4.170 0.000 0.000 0.289 334 I C -1.162 175.054 176.117 0.165 0.000 1.010 334 I CA -1.060 60.293 61.300 0.089 0.000 1.098 334 I CB 1.957 40.003 38.000 0.078 0.000 1.266 334 I HN -0.169 nan 8.210 nan 0.000 0.434 335 Y N 6.992 127.308 120.300 0.026 0.000 2.376 335 Y HA 0.521 5.071 4.550 0.000 0.000 0.340 335 Y C -0.993 174.911 175.900 0.005 0.000 0.965 335 Y CA -0.989 57.121 58.100 0.018 0.000 1.078 335 Y CB 1.462 39.935 38.460 0.023 0.000 1.193 335 Y HN 0.522 nan 8.280 nan 0.000 0.452 336 N N 7.822 126.049 118.700 -0.787 0.000 2.504 336 N HA 0.376 5.116 4.740 0.000 0.000 0.280 336 N C -2.553 172.355 175.510 -1.004 0.000 1.052 336 N CA -2.459 50.136 53.050 -0.759 0.000 0.887 336 N CB 2.533 40.726 38.487 -0.489 0.000 1.323 336 N HN 0.321 nan 8.380 nan 0.000 0.509 337 P HA -0.091 nan 4.420 nan 0.000 0.218 337 P C 0.251 177.463 177.300 -0.147 0.000 1.146 337 P CA 1.313 64.184 63.100 -0.380 0.000 0.813 337 P CB 0.477 32.111 31.700 -0.111 0.000 0.778 338 E N -2.406 117.618 120.200 -0.293 0.000 2.501 338 E HA 0.297 4.647 4.350 0.000 0.000 0.201 338 E C 1.205 177.562 176.600 -0.406 0.000 1.016 338 E CA 0.131 56.417 56.400 -0.190 0.000 0.920 338 E CB 0.467 30.070 29.700 -0.162 0.000 1.023 338 E HN 0.191 nan 8.360 nan 0.000 0.474 339 A N -0.331 122.029 122.820 -0.768 0.000 1.895 339 A HA 0.599 4.919 4.320 0.000 0.000 0.198 339 A C 1.069 178.176 177.584 -0.795 0.000 1.709 339 A CA 0.751 52.377 52.037 -0.685 0.000 1.194 339 A CB 0.842 19.575 19.000 -0.445 0.000 1.260 339 A HN 0.263 nan 8.150 nan 0.000 0.441 340 G N -0.225 108.166 108.800 -0.682 0.000 2.247 340 G HA2 0.406 4.366 3.960 0.000 0.000 0.229 340 G HA3 0.406 4.366 3.960 0.000 0.000 0.229 340 G C -1.012 173.919 174.900 0.051 0.000 1.345 340 G CA -0.096 44.894 45.100 -0.184 0.000 1.100 340 G HN 1.183 nan 8.290 nan 0.000 0.473 341 R N -1.214 119.386 120.500 0.165 0.000 2.680 341 R HA 0.799 5.139 4.340 0.000 0.000 0.269 341 R C -1.575 174.814 176.300 0.148 0.000 1.026 341 R CA -1.055 55.171 56.100 0.211 0.000 0.889 341 R CB 1.703 32.171 30.300 0.279 0.000 1.241 341 R HN 0.612 nan 8.270 nan 0.000 0.463 342 I N 1.400 122.040 120.570 0.116 0.000 2.533 342 I HA 0.489 4.659 4.170 0.000 0.000 0.290 342 I C -0.746 175.377 176.117 0.010 0.000 1.056 342 I CA -0.839 60.490 61.300 0.049 0.000 1.057 342 I CB 1.840 39.852 38.000 0.019 0.000 1.240 342 I HN 0.615 nan 8.210 nan 0.000 0.423 343 K N 4.262 124.657 120.400 -0.009 0.000 2.443 343 K HA 0.640 4.960 4.320 0.000 0.000 0.252 343 K C -0.821 175.749 176.600 -0.049 0.000 0.933 343 K CA -0.305 55.969 56.287 -0.022 0.000 0.792 343 K CB 2.450 34.945 32.500 -0.009 0.000 1.185 343 K HN 0.837 nan 8.250 nan 0.000 0.425 344 T N -0.868 113.649 114.554 -0.061 0.000 2.876 344 T HA 0.489 4.839 4.350 0.000 0.000 0.289 344 T C -0.803 173.871 174.700 -0.043 0.000 1.014 344 T CA -0.816 61.242 62.100 -0.069 0.000 0.986 344 T CB 1.736 70.544 68.868 -0.099 0.000 1.021 344 T HN 0.166 nan 8.240 nan 0.000 0.458 345 V N 3.692 123.587 119.914 -0.032 0.000 2.417 345 V HA 0.798 4.918 4.120 0.000 0.000 0.291 345 V C 0.075 176.165 176.094 -0.006 0.000 1.024 345 V CA 0.233 62.527 62.300 -0.009 0.000 0.861 345 V CB 1.197 33.027 31.823 0.011 0.000 0.985 345 V HN 1.425 nan 8.190 nan 0.000 0.436 346 T N 2.021 116.574 114.554 -0.002 0.000 2.724 346 T HA 0.378 4.728 4.350 0.000 0.000 0.274 346 T C 1.099 175.810 174.700 0.019 0.000 0.984 346 T CA 0.115 62.217 62.100 0.004 0.000 1.024 346 T CB 1.254 70.116 68.868 -0.010 0.000 1.320 346 T HN 0.860 nan 8.240 nan 0.000 0.555 347 S N -0.225 115.489 115.700 0.022 0.000 2.555 347 S HA 0.034 4.504 4.470 0.000 0.000 0.230 347 S C 1.856 176.472 174.600 0.026 0.000 0.978 347 S CA 0.241 58.462 58.200 0.035 0.000 0.934 347 S CB -0.961 62.257 63.200 0.031 0.000 0.766 347 S HN 0.575 nan 8.310 nan 0.000 0.533 348 L N 1.354 122.584 121.223 0.012 0.000 2.109 348 L HA -0.039 4.301 4.340 0.000 0.000 0.207 348 L C 2.127 179.005 176.870 0.013 0.000 1.086 348 L CA 1.301 56.145 54.840 0.008 0.000 0.760 348 L CB -0.447 41.610 42.059 -0.003 0.000 0.910 348 L HN 0.328 nan 8.230 nan 0.000 0.437 349 D N -0.444 119.965 120.400 0.015 0.000 2.201 349 D HA 0.026 4.666 4.640 0.000 0.000 0.209 349 D C 0.581 176.900 176.300 0.031 0.000 0.961 349 D CA 0.713 54.724 54.000 0.018 0.000 0.861 349 D CB 0.712 41.520 40.800 0.012 0.000 0.997 349 D HN 0.068 nan 8.370 nan 0.000 0.486 350 L N 1.397 122.644 121.223 0.040 0.000 2.470 350 L HA 0.300 4.640 4.340 0.000 0.000 0.253 350 L C -2.273 174.643 176.870 0.077 0.000 1.163 350 L CA -1.840 53.034 54.840 0.056 0.000 0.932 350 L CB 1.809 43.901 42.059 0.056 0.000 1.213 350 L HN -0.330 nan 8.230 nan 0.000 0.485 351 P HA -0.227 nan 4.420 nan 0.000 0.218 351 P C 1.723 179.150 177.300 0.211 0.000 1.150 351 P CA 1.192 64.364 63.100 0.119 0.000 0.841 351 P CB 0.282 32.049 31.700 0.111 0.000 0.784 352 V N -1.021 119.008 119.914 0.192 0.000 2.759 352 V HA -0.168 3.952 4.120 0.000 0.000 0.256 352 V C 1.952 178.221 176.094 0.293 0.000 1.080 352 V CA 1.328 63.778 62.300 0.249 0.000 1.101 352 V CB -1.094 30.779 31.823 0.083 0.000 0.698 352 V HN -0.027 nan 8.190 nan 0.000 0.477 353 L N 0.431 121.763 121.223 0.182 0.000 2.349 353 L HA -0.112 4.228 4.340 0.000 0.000 0.220 353 L C 2.486 179.444 176.870 0.147 0.000 1.130 353 L CA 1.727 56.650 54.840 0.140 0.000 0.791 353 L CB -1.376 40.735 42.059 0.087 0.000 0.918 353 L HN 0.359 nan 8.230 nan 0.000 0.444 354 R N -1.481 119.120 120.500 0.169 0.000 2.148 354 R HA -0.195 4.145 4.340 0.000 0.000 0.227 354 R C 1.868 178.168 176.300 0.000 0.000 1.103 354 R CA 1.280 57.402 56.100 0.037 0.000 0.983 354 R CB -0.151 30.112 30.300 -0.061 0.000 0.874 354 R HN 0.371 nan 8.270 nan 0.000 0.451 355 W N -0.063 121.249 121.300 0.019 0.000 2.640 355 W HA 0.110 4.770 4.660 0.000 0.000 0.268 355 W C 1.689 178.220 176.519 0.020 0.000 1.263 355 W CA -0.225 57.133 57.345 0.022 0.000 1.344 355 W CB -0.290 29.190 29.460 0.033 0.000 1.093 355 W HN -0.006 nan 8.180 nan 0.000 0.603 356 L N 0.670 122.042 121.223 0.248 0.000 2.179 356 L HA 0.048 4.388 4.340 0.000 0.000 0.208 356 L C 1.112 178.036 176.870 0.089 0.000 1.096 356 L CA 1.031 55.955 54.840 0.139 0.000 0.779 356 L CB -0.769 41.353 42.059 0.106 0.000 0.922 356 L HN -0.084 nan 8.230 nan 0.000 0.443 357 K N 0.296 120.743 120.400 0.079 0.000 3.162 357 K HA -0.178 4.142 4.320 0.000 0.000 0.268 357 K C -0.679 175.948 176.600 0.045 0.000 1.062 357 K CA 0.365 56.680 56.287 0.045 0.000 0.769 357 K CB -1.927 30.591 32.500 0.030 0.000 1.274 357 K HN 0.235 nan 8.250 nan 0.000 0.478 358 L N 0.073 121.330 121.223 0.057 0.000 2.388 358 L HA 0.533 4.873 4.340 0.000 0.000 0.264 358 L C 0.377 177.284 176.870 0.062 0.000 0.998 358 L CA -0.681 54.196 54.840 0.062 0.000 0.817 358 L CB 2.234 44.334 42.059 0.069 0.000 1.338 358 L HN 0.325 nan 8.230 nan 0.000 0.414 359 S N 0.885 116.623 115.700 0.063 0.000 2.705 359 S HA 0.975 5.445 4.470 0.000 0.000 0.280 359 S C -1.144 173.473 174.600 0.028 0.000 1.174 359 S CA -0.521 57.703 58.200 0.041 0.000 0.823 359 S CB 2.389 65.598 63.200 0.015 0.000 1.162 359 S HN 0.877 nan 8.310 nan 0.000 0.487 360 A N -0.051 122.755 122.820 -0.024 0.000 2.587 360 A HA 0.840 5.160 4.320 0.000 0.000 0.293 360 A C -1.360 176.148 177.584 -0.127 0.000 1.087 360 A CA -0.580 51.389 52.037 -0.112 0.000 0.692 360 A CB 1.714 20.599 19.000 -0.191 0.000 1.291 360 A HN 0.927 nan 8.150 nan 0.000 0.407 361 E N 0.784 120.877 120.200 -0.177 0.000 2.224 361 E HA 0.399 4.749 4.350 0.000 0.000 0.265 361 E C -1.481 174.968 176.600 -0.252 0.000 0.878 361 E CA -0.526 55.783 56.400 -0.152 0.000 0.759 361 E CB 1.138 30.785 29.700 -0.089 0.000 1.164 361 E HN 0.756 nan 8.360 nan 0.000 0.414 362 H N 2.666 121.528 119.070 -0.346 0.000 2.457 362 H HA 0.638 5.194 4.556 0.000 0.000 0.335 362 H C -0.969 174.035 175.328 -0.540 0.000 1.115 362 H CA -0.252 55.500 56.048 -0.493 0.000 1.219 362 H CB 1.702 31.278 29.762 -0.310 0.000 1.471 362 H HN 0.683 nan 8.280 nan 0.000 0.491 363 G N 1.954 109.979 108.800 -1.293 0.000 2.682 363 G HA2 0.376 4.336 3.960 0.000 0.000 0.300 363 G HA3 0.376 4.336 3.960 0.000 0.000 0.300 363 G C -1.460 173.089 174.900 -0.586 0.000 1.391 363 G CA -0.466 44.115 45.100 -0.865 0.000 0.990 363 G HN 0.516 nan 8.290 nan 0.000 0.501 364 S N 0.560 116.215 115.700 -0.074 0.000 2.594 364 S HA 0.729 5.199 4.470 0.000 0.000 0.296 364 S C -0.746 173.972 174.600 0.197 0.000 1.124 364 S CA -0.555 57.681 58.200 0.059 0.000 1.011 364 S CB 0.770 64.044 63.200 0.123 0.000 1.016 364 S HN 0.478 nan 8.310 nan 0.000 0.485 365 L N 4.823 126.203 121.223 0.262 0.000 2.381 365 L HA 0.512 4.852 4.340 0.000 0.000 0.274 365 L C 0.205 177.259 176.870 0.307 0.000 0.988 365 L CA -0.846 54.150 54.840 0.261 0.000 0.824 365 L CB 1.673 43.907 42.059 0.293 0.000 1.263 365 L HN 0.738 nan 8.230 nan 0.000 0.410 366 H N 1.938 121.053 119.070 0.075 0.000 2.822 366 H HA 0.054 4.610 4.556 0.000 0.000 0.373 366 H C 0.094 175.443 175.328 0.035 0.000 1.223 366 H CA -0.444 55.633 56.048 0.048 0.000 1.436 366 H CB 0.961 30.730 29.762 0.011 0.000 1.439 366 H HN 0.387 nan 8.280 nan 0.000 0.618 367 K N 1.374 121.861 120.400 0.146 0.000 2.453 367 K HA -0.170 4.150 4.320 0.000 0.000 0.280 367 K C -0.100 176.525 176.600 0.042 0.000 1.045 367 K CA 0.638 56.968 56.287 0.070 0.000 1.059 367 K CB 0.012 32.535 32.500 0.038 0.000 0.901 367 K HN 0.780 nan 8.250 nan 0.000 0.475 368 N N 0.351 119.052 118.700 0.002 0.000 2.936 368 N HA -0.248 4.492 4.740 0.000 0.000 0.236 368 N C -0.665 174.818 175.510 -0.045 0.000 0.930 368 N CA 0.756 53.787 53.050 -0.031 0.000 0.966 368 N CB -0.821 37.653 38.487 -0.022 0.000 1.090 368 N HN 0.678 nan 8.380 nan 0.000 0.592 369 A N 0.736 123.541 122.820 -0.026 0.000 2.386 369 A HA 0.606 4.926 4.320 0.000 0.000 0.248 369 A C 0.522 178.043 177.584 -0.105 0.000 1.082 369 A CA 0.166 52.162 52.037 -0.069 0.000 0.789 369 A CB 0.299 19.256 19.000 -0.072 0.000 1.025 369 A HN 0.333 nan 8.150 nan 0.000 0.490 370 M N 0.556 120.072 119.600 -0.140 0.000 2.631 370 M HA 0.804 5.284 4.480 0.000 0.000 0.288 370 M C -1.092 175.093 176.300 -0.193 0.000 1.260 370 M CA -0.761 54.406 55.300 -0.221 0.000 0.842 370 M CB 1.893 34.348 32.600 -0.241 0.000 1.743 370 M HN 0.633 nan 8.290 nan 0.000 0.461 371 F N 0.962 120.790 119.950 -0.202 0.000 2.399 371 F HA 0.699 5.227 4.527 0.000 0.000 0.334 371 F C -0.059 175.488 175.800 -0.423 0.000 1.097 371 F CA -1.451 56.259 58.000 -0.484 0.000 1.076 371 F CB 0.094 38.678 39.000 -0.692 0.000 1.162 371 F HN 0.577 nan 8.300 nan 0.000 0.495 372 V N 0.096 119.881 119.914 -0.215 0.000 3.139 372 V HA 0.327 4.447 4.120 0.000 0.000 0.307 372 V C -2.473 173.731 176.094 0.185 0.000 1.095 372 V CA -1.655 60.627 62.300 -0.031 0.000 1.160 372 V CB -0.406 31.402 31.823 -0.025 0.000 1.003 372 V HN 0.745 nan 8.190 nan 0.000 0.489 373 P HA 0.272 nan 4.420 nan 0.000 0.268 373 P C -0.603 176.869 177.300 0.286 0.000 1.205 373 P CA 0.576 63.798 63.100 0.204 0.000 0.771 373 P CB 0.165 31.932 31.700 0.113 0.000 0.858 374 H N 0.308 119.489 119.070 0.185 0.000 2.917 374 H HA 0.475 5.031 4.556 0.000 0.000 0.299 374 H C -1.716 173.736 175.328 0.207 0.000 1.418 374 H CA -0.819 55.322 56.048 0.156 0.000 1.138 374 H CB 0.680 30.550 29.762 0.180 0.000 1.830 374 H HN 0.491 nan 8.280 nan 0.000 0.514 375 Y N -0.323 120.052 120.300 0.125 0.000 2.562 375 Y HA 0.475 5.025 4.550 0.000 0.000 0.345 375 Y C -1.386 174.595 175.900 0.135 0.000 1.045 375 Y CA -1.248 56.882 58.100 0.051 0.000 1.028 375 Y CB 1.201 39.693 38.460 0.054 0.000 1.297 375 Y HN 0.545 nan 8.280 nan 0.000 0.463 376 N N 3.214 122.073 118.700 0.265 0.000 2.422 376 N HA 0.126 4.866 4.740 0.000 0.000 0.264 376 N C 0.327 176.015 175.510 0.296 0.000 1.063 376 N CA -0.230 52.926 53.050 0.177 0.000 0.959 376 N CB 1.962 40.521 38.487 0.120 0.000 1.087 376 N HN 0.702 nan 8.380 nan 0.000 0.483 377 L N 2.475 123.820 121.223 0.203 0.000 1.989 377 L HA -0.195 4.145 4.340 0.000 0.000 0.211 377 L C 1.476 178.441 176.870 0.158 0.000 1.071 377 L CA 1.649 56.637 54.840 0.246 0.000 0.749 377 L CB -0.400 41.738 42.059 0.131 0.000 0.890 377 L HN 0.695 nan 8.230 nan 0.000 0.431 378 N N -1.807 116.952 118.700 0.099 0.000 2.536 378 N HA 0.457 5.197 4.740 0.000 0.000 0.286 378 N C -0.543 174.996 175.510 0.049 0.000 1.577 378 N CA 0.439 53.528 53.050 0.065 0.000 0.883 378 N CB 0.738 39.252 38.487 0.045 0.000 1.390 378 N HN 0.108 nan 8.380 nan 0.000 0.491 379 A N 0.142 122.995 122.820 0.056 0.000 2.604 379 A HA 0.567 4.887 4.320 0.000 0.000 0.295 379 A C -1.299 176.305 177.584 0.032 0.000 1.067 379 A CA -0.794 51.266 52.037 0.038 0.000 0.683 379 A CB 1.104 20.125 19.000 0.035 0.000 1.281 379 A HN 0.141 nan 8.150 nan 0.000 0.407 380 N N 0.600 119.307 118.700 0.012 0.000 2.493 380 N HA 0.603 5.343 4.740 0.000 0.000 0.275 380 N C -0.516 174.999 175.510 0.007 0.000 1.186 380 N CA 0.022 53.063 53.050 -0.014 0.000 0.978 380 N CB 1.450 39.916 38.487 -0.035 0.000 1.184 380 N HN 0.524 nan 8.380 nan 0.000 0.487 381 S N 0.811 116.506 115.700 -0.008 0.000 2.521 381 S HA 0.514 4.984 4.470 0.000 0.000 0.295 381 S C -0.386 174.226 174.600 0.020 0.000 1.098 381 S CA -0.701 57.515 58.200 0.025 0.000 0.999 381 S CB 1.197 64.411 63.200 0.024 0.000 1.034 381 S HN 0.277 nan 8.310 nan 0.000 0.483 382 I N 3.473 124.104 120.570 0.102 0.000 2.337 382 I HA 0.349 4.519 4.170 0.000 0.000 0.285 382 I C -0.346 175.876 176.117 0.175 0.000 1.041 382 I CA -0.531 60.842 61.300 0.122 0.000 1.199 382 I CB 0.432 38.535 38.000 0.171 0.000 1.370 382 I HN 0.591 nan 8.210 nan 0.000 0.470 383 I N 7.020 127.639 120.570 0.082 0.000 2.322 383 I HA 0.085 4.255 4.170 0.000 0.000 0.292 383 I C -0.521 175.693 176.117 0.160 0.000 1.060 383 I CA -0.450 60.906 61.300 0.094 0.000 1.309 383 I CB 0.305 38.307 38.000 0.003 0.000 1.415 383 I HN 0.420 nan 8.210 nan 0.000 0.492 384 Y N 7.033 127.374 120.300 0.068 0.000 2.328 384 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 384 Y C 0.018 175.969 175.900 0.085 0.000 0.966 384 Y CA -1.017 57.132 58.100 0.082 0.000 1.136 384 Y CB 1.298 39.835 38.460 0.128 0.000 1.170 384 Y HN 0.606 nan 8.280 nan 0.000 0.470 385 A N 7.255 129.843 122.820 -0.387 0.000 2.354 385 A HA 0.343 4.663 4.320 0.000 0.000 0.281 385 A C 0.152 177.436 177.584 -0.500 0.000 1.174 385 A CA -0.352 51.503 52.037 -0.303 0.000 0.828 385 A CB 0.100 19.109 19.000 0.016 0.000 1.099 385 A HN 1.093 nan 8.150 nan 0.000 0.516 386 L N 1.374 122.408 121.223 -0.316 0.000 2.202 386 L HA 0.229 4.569 4.340 0.000 0.000 0.205 386 L C 1.109 177.944 176.870 -0.058 0.000 1.083 386 L CA 0.953 55.727 54.840 -0.109 0.000 0.790 386 L CB 0.015 42.088 42.059 0.024 0.000 0.942 386 L HN 0.747 nan 8.230 nan 0.000 0.452 387 K N -0.660 119.666 120.400 -0.124 0.000 2.557 387 K HA 0.479 4.799 4.320 0.000 0.000 0.257 387 K C -0.448 176.168 176.600 0.026 0.000 0.933 387 K CA 0.091 56.364 56.287 -0.023 0.000 0.820 387 K CB 1.753 34.257 32.500 0.008 0.000 1.330 387 K HN 0.071 nan 8.250 nan 0.000 0.432 388 G N 2.517 111.395 108.800 0.131 0.000 2.681 388 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 388 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 388 G C -1.249 173.875 174.900 0.373 0.000 1.353 388 G CA -0.584 44.662 45.100 0.243 0.000 0.872 388 G HN 0.634 nan 8.290 nan 0.000 0.557 389 R N -0.551 120.142 120.500 0.321 0.000 2.744 389 R HA 0.767 5.107 4.340 0.000 0.000 0.279 389 R C -0.092 176.023 176.300 -0.309 0.000 0.977 389 R CA -0.095 56.064 56.100 0.099 0.000 0.906 389 R CB 2.120 32.434 30.300 0.025 0.000 1.197 389 R HN 1.529 nan 8.270 nan 0.000 0.463 390 A N 1.710 124.118 122.820 -0.687 0.000 2.515 390 A HA 0.543 4.863 4.320 0.000 0.000 0.298 390 A C -1.194 176.117 177.584 -0.454 0.000 1.059 390 A CA -0.768 50.730 52.037 -0.897 0.000 0.698 390 A CB 1.821 19.642 19.000 -1.967 0.000 1.289 390 A HN 0.460 nan 8.150 nan 0.000 0.404 391 R N 1.354 121.648 120.500 -0.342 0.000 2.216 391 R HA 0.533 4.873 4.340 0.000 0.000 0.332 391 R C -1.609 174.572 176.300 -0.199 0.000 1.056 391 R CA -0.263 55.711 56.100 -0.212 0.000 0.901 391 R CB 0.110 30.302 30.300 -0.179 0.000 1.039 391 R HN 0.610 nan 8.270 nan 0.000 0.456 392 L N 3.305 124.496 121.223 -0.053 0.000 2.334 392 L HA 0.462 4.802 4.340 0.000 0.000 0.273 392 L C -0.130 176.808 176.870 0.115 0.000 1.013 392 L CA -0.408 54.455 54.840 0.039 0.000 0.816 392 L CB 2.009 44.161 42.059 0.155 0.000 1.278 392 L HN 0.470 nan 8.230 nan 0.000 0.431 393 Q N 1.544 121.398 119.800 0.091 0.000 2.347 393 Q HA 0.743 5.083 4.340 0.000 0.000 0.271 393 Q C -1.401 174.688 176.000 0.148 0.000 1.064 393 Q CA -0.736 55.132 55.803 0.109 0.000 0.800 393 Q CB 3.318 32.062 28.738 0.010 0.000 1.304 393 Q HN 0.478 nan 8.270 nan 0.000 0.438 394 V N 0.875 120.909 119.914 0.199 0.000 2.823 394 V HA 0.895 5.015 4.120 0.000 0.000 0.312 394 V C -1.287 174.886 176.094 0.132 0.000 1.072 394 V CA -0.589 61.807 62.300 0.161 0.000 0.937 394 V CB 1.997 33.925 31.823 0.176 0.000 1.013 394 V HN 0.621 nan 8.190 nan 0.000 0.430 395 V N 5.212 125.171 119.914 0.075 0.000 2.876 395 V HA 0.756 4.876 4.120 0.000 0.000 0.312 395 V C -0.399 175.583 176.094 -0.188 0.000 1.085 395 V CA -0.158 62.131 62.300 -0.018 0.000 0.945 395 V CB 1.934 33.741 31.823 -0.027 0.000 1.017 395 V HN 1.346 nan 8.190 nan 0.000 0.428 396 N N 3.691 122.193 118.700 -0.330 0.000 2.547 396 N HA 0.223 4.963 4.740 0.000 0.000 0.301 396 N C 1.145 176.393 175.510 -0.438 0.000 1.328 396 N CA 0.291 52.902 53.050 -0.732 0.000 0.932 396 N CB -0.151 37.953 38.487 -0.638 0.000 1.104 396 N HN 1.075 nan 8.380 nan 0.000 0.548 397 C N -2.795 116.266 119.300 -0.399 0.000 2.576 397 C HA 0.379 4.839 4.460 0.000 0.000 0.267 397 C C 0.371 175.273 174.990 -0.147 0.000 1.364 397 C CA -0.554 58.323 59.018 -0.235 0.000 1.723 397 C CB -2.100 25.527 27.740 -0.188 0.000 1.778 397 C HN 0.634 nan 8.230 nan 0.000 0.572 398 N N 0.142 118.760 118.700 -0.137 0.000 2.238 398 N HA 0.375 5.115 4.740 0.000 0.000 0.235 398 N C 1.203 176.672 175.510 -0.069 0.000 1.209 398 N CA 0.480 53.479 53.050 -0.085 0.000 0.879 398 N CB 0.721 39.168 38.487 -0.066 0.000 1.136 398 N HN 0.591 nan 8.380 nan 0.000 0.517 399 G N 1.005 109.757 108.800 -0.080 0.000 2.162 399 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 399 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 399 G C -0.413 174.459 174.900 -0.047 0.000 0.976 399 G CA -0.103 44.965 45.100 -0.055 0.000 0.655 399 G HN 0.439 nan 8.290 nan 0.000 0.533 400 N N 0.697 119.363 118.700 -0.057 0.000 2.472 400 N HA 0.441 5.181 4.740 0.000 0.000 0.277 400 N C -0.055 175.443 175.510 -0.020 0.000 1.081 400 N CA 0.010 53.039 53.050 -0.034 0.000 0.973 400 N CB 0.748 39.219 38.487 -0.027 0.000 1.105 400 N HN 0.070 nan 8.380 nan 0.000 0.470 401 T N 1.322 115.872 114.554 -0.007 0.000 2.987 401 T HA 0.049 4.399 4.350 0.000 0.000 0.288 401 T C 1.675 176.398 174.700 0.037 0.000 0.981 401 T CA -0.483 61.622 62.100 0.010 0.000 1.031 401 T CB -0.089 68.769 68.868 -0.016 0.000 0.976 401 T HN 0.457 nan 8.240 nan 0.000 0.612 402 V N 0.389 120.356 119.914 0.088 0.000 3.217 402 V HA 0.375 4.495 4.120 0.000 0.000 0.264 402 V C 0.207 176.428 176.094 0.213 0.000 1.135 402 V CA 0.403 62.782 62.300 0.132 0.000 1.142 402 V CB -0.875 31.053 31.823 0.175 0.000 0.754 402 V HN 0.596 nan 8.190 nan 0.000 0.484 403 F N 0.810 120.772 119.950 0.021 0.000 2.604 403 F HA 0.672 5.199 4.527 0.000 0.000 0.316 403 F C -1.670 174.125 175.800 -0.010 0.000 1.136 403 F CA -0.973 57.030 58.000 0.005 0.000 0.989 403 F CB 2.017 41.021 39.000 0.006 0.000 1.258 403 F HN 0.012 nan 8.300 nan 0.000 0.451 404 D N 4.143 124.114 120.400 -0.715 0.000 2.337 404 D HA 0.575 5.215 4.640 0.000 0.000 0.238 404 D C -0.488 175.397 176.300 -0.692 0.000 1.331 404 D CA 0.343 54.040 54.000 -0.505 0.000 0.967 404 D CB 0.904 41.557 40.800 -0.244 0.000 1.382 404 D HN 0.973 nan 8.370 nan 0.000 0.549 405 G N 1.838 110.146 108.800 -0.821 0.000 2.500 405 G HA2 0.443 4.403 3.960 0.000 0.000 0.299 405 G HA3 0.443 4.403 3.960 0.000 0.000 0.299 405 G C -1.420 173.359 174.900 -0.202 0.000 1.242 405 G CA -0.771 44.003 45.100 -0.543 0.000 0.859 405 G HN 0.165 nan 8.290 nan 0.000 0.481 406 E N -0.488 119.684 120.200 -0.048 0.000 2.216 406 E HA 0.617 4.967 4.350 0.000 0.000 0.279 406 E C -0.889 175.814 176.600 0.172 0.000 0.997 406 E CA -0.565 55.855 56.400 0.033 0.000 0.817 406 E CB 2.453 32.154 29.700 0.002 0.000 1.096 406 E HN 0.432 nan 8.360 nan 0.000 0.393 407 L N 2.715 123.996 121.223 0.097 0.000 2.353 407 L HA 0.296 4.636 4.340 0.000 0.000 0.270 407 L C -0.683 176.278 176.870 0.152 0.000 1.003 407 L CA -0.359 54.561 54.840 0.133 0.000 0.862 407 L CB 0.514 42.642 42.059 0.114 0.000 1.221 407 L HN 0.602 nan 8.230 nan 0.000 0.430 408 E N 3.871 124.161 120.200 0.150 0.000 2.248 408 E HA 0.730 5.080 4.350 0.000 0.000 0.272 408 E C -0.211 176.471 176.600 0.137 0.000 1.008 408 E CA -0.941 55.553 56.400 0.157 0.000 0.856 408 E CB 1.228 30.995 29.700 0.113 0.000 1.120 408 E HN 0.710 nan 8.360 nan 0.000 0.397 409 A N 1.524 124.415 122.820 0.118 0.000 2.603 409 A HA 0.308 4.628 4.320 0.000 0.000 0.235 409 A C 1.356 178.946 177.584 0.009 0.000 1.035 409 A CA 0.855 52.901 52.037 0.016 0.000 0.755 409 A CB -1.057 17.966 19.000 0.038 0.000 0.954 409 A HN 1.357 nan 8.150 nan 0.000 0.511 410 G N 1.979 110.697 108.800 -0.136 0.000 2.225 410 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 410 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 410 G C 0.439 175.541 174.900 0.336 0.000 0.988 410 G CA 0.527 45.695 45.100 0.114 0.000 0.625 410 G HN 0.953 nan 8.290 nan 0.000 0.527 411 R N 0.387 121.004 120.500 0.195 0.000 2.596 411 R HA 0.788 5.128 4.340 0.000 0.000 0.267 411 R C -0.007 176.474 176.300 0.300 0.000 1.026 411 R CA 0.104 56.414 56.100 0.349 0.000 1.087 411 R CB 1.573 32.017 30.300 0.240 0.000 1.132 411 R HN 0.624 nan 8.270 nan 0.000 0.531 412 A N 1.418 124.446 122.820 0.347 0.000 2.401 412 A HA 0.665 4.985 4.320 0.000 0.000 0.310 412 A C -1.519 176.070 177.584 0.010 0.000 1.075 412 A CA -0.640 51.495 52.037 0.164 0.000 0.746 412 A CB 1.569 20.567 19.000 -0.004 0.000 1.277 412 A HN 0.505 nan 8.150 nan 0.000 0.425 413 L N 0.824 121.991 121.223 -0.093 0.000 2.436 413 L HA 0.688 5.028 4.340 0.000 0.000 0.268 413 L C -0.471 176.251 176.870 -0.247 0.000 0.974 413 L CA 0.207 54.891 54.840 -0.259 0.000 0.826 413 L CB 2.439 44.269 42.059 -0.382 0.000 1.291 413 L HN 0.604 nan 8.230 nan 0.000 0.406 414 T N 4.151 118.510 114.554 -0.324 0.000 2.767 414 T HA 0.529 4.879 4.350 0.000 0.000 0.288 414 T C -0.635 173.914 174.700 -0.252 0.000 0.963 414 T CA -0.213 61.714 62.100 -0.289 0.000 1.019 414 T CB 0.884 69.524 68.868 -0.381 0.000 0.923 414 T HN 0.370 nan 8.240 nan 0.000 0.468 415 V N 8.046 127.848 119.914 -0.187 0.000 2.293 415 V HA 0.297 4.417 4.120 0.000 0.000 0.275 415 V C -2.174 173.788 176.094 -0.221 0.000 1.021 415 V CA -2.163 60.036 62.300 -0.169 0.000 0.815 415 V CB 0.804 32.586 31.823 -0.070 0.000 1.025 415 V HN 0.681 nan 8.190 nan 0.000 0.448 416 P HA 0.039 nan 4.420 nan 0.000 0.269 416 P C -0.091 177.092 177.300 -0.195 0.000 1.215 416 P CA -0.178 62.634 63.100 -0.480 0.000 0.780 416 P CB 0.434 31.506 31.700 -1.047 0.000 0.898 417 Q N 2.660 122.425 119.800 -0.058 0.000 2.310 417 Q HA -0.190 4.150 4.340 0.000 0.000 0.315 417 Q C 0.301 176.408 176.000 0.178 0.000 1.081 417 Q CA 1.113 56.958 55.803 0.070 0.000 0.981 417 Q CB -0.604 28.168 28.738 0.058 0.000 1.184 417 Q HN 0.504 nan 8.270 nan 0.000 0.389 418 N N 0.660 119.481 118.700 0.200 0.000 2.927 418 N HA -0.266 4.474 4.740 0.000 0.000 0.215 418 N C -0.985 174.580 175.510 0.091 0.000 0.868 418 N CA 0.912 54.014 53.050 0.088 0.000 1.075 418 N CB -1.001 37.473 38.487 -0.022 0.000 0.989 418 N HN 0.513 nan 8.380 nan 0.000 0.609 419 Y N 1.245 121.532 120.300 -0.022 0.000 2.597 419 Y HA 0.324 4.874 4.550 0.000 0.000 0.336 419 Y C 0.901 176.813 175.900 0.019 0.000 1.216 419 Y CA 0.142 58.230 58.100 -0.019 0.000 1.463 419 Y CB 0.382 38.833 38.460 -0.015 0.000 1.303 419 Y HN 0.120 nan 8.280 nan 0.000 0.576 420 A N 3.283 126.173 122.820 0.116 0.000 2.310 420 A HA 0.666 4.986 4.320 0.000 0.000 0.299 420 A C -0.891 176.729 177.584 0.060 0.000 1.147 420 A CA -0.620 51.477 52.037 0.100 0.000 0.818 420 A CB 1.020 20.078 19.000 0.096 0.000 1.096 420 A HN 0.634 nan 8.150 nan 0.000 0.495 421 V N 1.086 120.983 119.914 -0.028 0.000 2.841 421 V HA 0.872 4.992 4.120 0.000 0.000 0.310 421 V C -0.421 175.757 176.094 0.140 0.000 1.090 421 V CA 0.153 62.469 62.300 0.026 0.000 0.930 421 V CB 1.837 33.662 31.823 0.002 0.000 1.014 421 V HN 1.819 nan 8.190 nan 0.000 0.425 422 A N 4.715 127.627 122.820 0.153 0.000 2.449 422 A HA 1.028 5.348 4.320 0.000 0.000 0.302 422 A C -0.574 176.847 177.584 -0.271 0.000 1.048 422 A CA -0.131 51.946 52.037 0.066 0.000 0.708 422 A CB 1.885 20.883 19.000 -0.004 0.000 1.274 422 A HN 2.169 nan 8.150 nan 0.000 0.410 423 A N 1.512 123.779 122.820 -0.921 0.000 2.386 423 A HA 0.829 5.149 4.320 0.000 0.000 0.311 423 A C -0.548 176.629 177.584 -0.679 0.000 1.068 423 A CA -0.620 50.859 52.037 -0.929 0.000 0.743 423 A CB 1.326 19.503 19.000 -1.371 0.000 1.258 423 A HN 0.981 nan 8.150 nan 0.000 0.429 424 K N 1.356 121.485 120.400 -0.451 0.000 2.471 424 K HA 0.512 4.832 4.320 0.000 0.000 0.252 424 K C -0.537 175.878 176.600 -0.308 0.000 0.938 424 K CA -0.202 55.895 56.287 -0.316 0.000 0.796 424 K CB 1.735 34.102 32.500 -0.221 0.000 1.161 424 K HN 0.667 nan 8.250 nan 0.000 0.425 425 S N 4.411 119.982 115.700 -0.215 0.000 2.531 425 S HA 0.217 4.687 4.470 0.000 0.000 0.279 425 S C 0.500 175.034 174.600 -0.110 0.000 1.305 425 S CA -0.542 57.559 58.200 -0.165 0.000 1.058 425 S CB 0.185 63.416 63.200 0.053 0.000 0.899 425 S HN 0.666 nan 8.310 nan 0.000 0.493 426 L N 3.934 125.085 121.223 -0.120 0.000 2.872 426 L HA 0.336 4.676 4.340 0.000 0.000 0.245 426 L C 0.147 177.015 176.870 -0.003 0.000 1.211 426 L CA -0.235 54.566 54.840 -0.064 0.000 1.013 426 L CB 0.079 42.087 42.059 -0.084 0.000 1.326 426 L HN 0.448 nan 8.230 nan 0.000 0.525 427 S N -1.274 114.452 115.700 0.043 0.000 2.595 427 S HA 0.134 4.604 4.470 0.000 0.000 0.281 427 S C 0.360 175.009 174.600 0.082 0.000 1.117 427 S CA -0.682 57.565 58.200 0.078 0.000 0.873 427 S CB 2.593 65.875 63.200 0.137 0.000 1.108 427 S HN 0.163 nan 8.310 nan 0.000 0.477 428 D N 1.023 121.458 120.400 0.058 0.000 2.203 428 D HA -0.156 4.484 4.640 0.000 0.000 0.199 428 D C 0.657 176.987 176.300 0.051 0.000 0.997 428 D CA 1.506 55.527 54.000 0.035 0.000 0.863 428 D CB 0.254 41.064 40.800 0.016 0.000 0.928 428 D HN 0.458 nan 8.370 nan 0.000 0.458 429 R N -0.798 119.759 120.500 0.096 0.000 2.518 429 R HA 0.230 4.570 4.340 0.000 0.000 0.287 429 R C -1.932 174.484 176.300 0.194 0.000 1.135 429 R CA -0.748 55.435 56.100 0.138 0.000 0.967 429 R CB 0.149 30.504 30.300 0.093 0.000 1.212 429 R HN -0.041 nan 8.270 nan 0.000 0.422 430 F N 4.166 124.168 119.950 0.087 0.000 2.420 430 F HA 0.612 5.139 4.527 0.000 0.000 0.342 430 F C -0.736 175.135 175.800 0.118 0.000 1.113 430 F CA -0.071 57.983 58.000 0.090 0.000 1.059 430 F CB 1.617 40.664 39.000 0.078 0.000 1.128 430 F HN 0.613 nan 8.300 nan 0.000 0.475 431 S N 5.948 121.255 115.700 -0.655 0.000 2.570 431 S HA 0.834 5.304 4.470 0.000 0.000 0.286 431 S C -1.432 172.699 174.600 -0.782 0.000 1.099 431 S CA -0.525 57.317 58.200 -0.596 0.000 0.913 431 S CB 2.022 65.045 63.200 -0.295 0.000 1.085 431 S HN 0.895 nan 8.310 nan 0.000 0.480 432 Y N -1.087 118.770 120.300 -0.740 0.000 2.670 432 Y HA 0.838 5.388 4.550 0.000 0.000 0.334 432 Y C -1.499 174.047 175.900 -0.589 0.000 1.185 432 Y CA -1.453 56.310 58.100 -0.562 0.000 1.053 432 Y CB 0.942 39.186 38.460 -0.359 0.000 1.298 432 Y HN 0.760 nan 8.280 nan 0.000 0.459 433 V N 1.487 121.199 119.914 -0.336 0.000 2.656 433 V HA 0.923 5.043 4.120 0.000 0.000 0.307 433 V C -1.072 174.855 176.094 -0.279 0.000 1.051 433 V CA -0.453 61.504 62.300 -0.572 0.000 0.893 433 V CB 1.248 32.396 31.823 -1.124 0.000 0.999 433 V HN 1.392 nan 8.190 nan 0.000 0.426 434 A N 6.668 129.341 122.820 -0.244 0.000 2.267 434 A HA 0.782 5.102 4.320 0.000 0.000 0.315 434 A C -0.789 176.653 177.584 -0.236 0.000 1.297 434 A CA -0.426 51.548 52.037 -0.104 0.000 0.865 434 A CB 0.144 19.191 19.000 0.078 0.000 1.165 434 A HN 0.746 nan 8.150 nan 0.000 0.513 435 F N 1.739 121.678 119.950 -0.018 0.000 2.443 435 F HA 0.392 4.919 4.527 0.000 0.000 0.353 435 F C 0.886 176.676 175.800 -0.017 0.000 1.101 435 F CA 0.558 58.541 58.000 -0.028 0.000 1.226 435 F CB 1.140 40.115 39.000 -0.041 0.000 1.140 435 F HN 0.402 nan 8.300 nan 0.000 0.557 436 K N 0.586 121.075 120.400 0.149 0.000 2.378 436 K HA 0.277 4.597 4.320 0.000 0.000 0.252 436 K C -0.031 176.611 176.600 0.070 0.000 0.931 436 K CA -0.734 55.602 56.287 0.082 0.000 0.794 436 K CB 1.913 34.437 32.500 0.040 0.000 1.181 436 K HN 0.644 nan 8.250 nan 0.000 0.425 437 T N -0.524 114.059 114.554 0.049 0.000 3.535 437 T HA 0.087 4.437 4.350 0.000 0.000 0.238 437 T C 0.113 174.830 174.700 0.029 0.000 0.909 437 T CA -0.367 61.754 62.100 0.035 0.000 0.928 437 T CB -0.664 68.216 68.868 0.021 0.000 1.134 437 T HN 0.504 nan 8.240 nan 0.000 0.627 438 N N 0.856 119.575 118.700 0.031 0.000 2.647 438 N HA 0.007 4.747 4.740 0.000 0.000 0.259 438 N C -0.382 175.141 175.510 0.022 0.000 1.098 438 N CA -0.284 52.780 53.050 0.023 0.000 0.984 438 N CB 2.012 40.510 38.487 0.018 0.000 1.683 438 N HN 0.330 nan 8.380 nan 0.000 0.501 439 D N 1.204 121.615 120.400 0.019 0.000 2.348 439 D HA -0.058 4.582 4.640 0.000 0.000 0.216 439 D C -0.151 176.153 176.300 0.006 0.000 0.970 439 D CA 0.624 54.636 54.000 0.020 0.000 0.889 439 D CB 0.432 41.247 40.800 0.025 0.000 0.912 439 D HN 0.280 nan 8.370 nan 0.000 0.524 440 R N 0.928 121.427 120.500 -0.001 0.000 2.881 440 R HA 0.427 4.767 4.340 0.000 0.000 0.331 440 R C -0.398 175.895 176.300 -0.012 0.000 1.207 440 R CA -0.681 55.412 56.100 -0.011 0.000 1.265 440 R CB 0.570 30.861 30.300 -0.014 0.000 1.351 440 R HN 0.065 nan 8.270 nan 0.000 0.613 441 A N 0.673 123.486 122.820 -0.011 0.000 2.545 441 A HA 0.435 4.755 4.320 0.000 0.000 0.253 441 A C 0.690 178.255 177.584 -0.033 0.000 1.074 441 A CA 0.432 52.462 52.037 -0.010 0.000 0.760 441 A CB 0.118 19.114 19.000 -0.006 0.000 1.005 441 A HN 0.437 nan 8.150 nan 0.000 0.506 442 G N 1.523 110.307 108.800 -0.026 0.000 2.388 442 G HA2 0.572 4.532 3.960 0.000 0.000 0.330 442 G HA3 0.572 4.532 3.960 0.000 0.000 0.330 442 G C -0.253 174.605 174.900 -0.071 0.000 1.142 442 G CA -0.515 44.553 45.100 -0.054 0.000 0.908 442 G HN 1.304 nan 8.290 nan 0.000 0.473 443 I N 0.075 120.568 120.570 -0.128 0.000 2.530 443 I HA 0.857 5.027 4.170 0.000 0.000 0.297 443 I C 0.013 175.986 176.117 -0.240 0.000 1.011 443 I CA -1.209 59.996 61.300 -0.158 0.000 1.107 443 I CB 2.475 40.379 38.000 -0.160 0.000 1.285 443 I HN 0.529 nan 8.210 nan 0.000 0.436 444 A N 6.129 128.670 122.820 -0.465 0.000 2.271 444 A HA 0.640 4.960 4.320 0.000 0.000 0.317 444 A C -0.166 177.289 177.584 -0.216 0.000 1.245 444 A CA -0.753 51.017 52.037 -0.446 0.000 0.857 444 A CB 0.463 18.982 19.000 -0.802 0.000 1.175 444 A HN 0.838 nan 8.150 nan 0.000 0.512 445 R N 2.164 122.655 120.500 -0.016 0.000 2.340 445 R HA 0.251 4.591 4.340 0.000 0.000 0.300 445 R C 0.204 176.578 176.300 0.124 0.000 1.069 445 R CA -0.697 55.485 56.100 0.137 0.000 0.984 445 R CB 0.637 31.040 30.300 0.171 0.000 1.003 445 R HN 0.596 nan 8.270 nan 0.000 0.459 446 L N 1.884 123.207 121.223 0.167 0.000 2.418 446 L HA 0.226 4.566 4.340 0.000 0.000 0.218 446 L C 0.646 177.575 176.870 0.099 0.000 1.125 446 L CA 0.889 55.818 54.840 0.149 0.000 0.835 446 L CB -0.876 41.281 42.059 0.164 0.000 0.953 446 L HN 0.724 nan 8.230 nan 0.000 0.454 447 A N -2.388 120.488 122.820 0.094 0.000 2.594 447 A HA 0.755 5.075 4.320 0.000 0.000 0.291 447 A C 0.117 177.745 177.584 0.073 0.000 1.105 447 A CA 0.007 52.080 52.037 0.060 0.000 0.694 447 A CB 1.214 20.235 19.000 0.035 0.000 1.291 447 A HN 0.355 nan 8.150 nan 0.000 0.410 448 G N -0.704 108.130 108.800 0.058 0.000 2.685 448 G HA2 0.122 4.082 3.960 0.000 0.000 0.387 448 G HA3 0.122 4.082 3.960 0.000 0.000 0.387 448 G C 0.620 175.555 174.900 0.058 0.000 1.324 448 G CA 0.431 45.575 45.100 0.073 0.000 0.878 448 G HN 1.401 nan 8.290 nan 0.000 0.527 449 T N 0.174 114.762 114.554 0.057 0.000 2.720 449 T HA -0.018 4.332 4.350 0.000 0.000 0.268 449 T C 2.359 177.081 174.700 0.037 0.000 1.037 449 T CA 2.251 64.371 62.100 0.032 0.000 1.144 449 T CB -0.249 68.634 68.868 0.025 0.000 0.864 449 T HN 0.646 nan 8.240 nan 0.000 0.444 450 S N 1.652 117.383 115.700 0.050 0.000 2.679 450 S HA 0.194 4.664 4.470 0.000 0.000 0.233 450 S C 0.744 175.370 174.600 0.044 0.000 0.951 450 S CA -0.483 57.740 58.200 0.038 0.000 0.973 450 S CB -0.181 63.035 63.200 0.027 0.000 0.778 450 S HN 0.639 nan 8.310 nan 0.000 0.477 451 S N 0.211 115.945 115.700 0.056 0.000 2.584 451 S HA 0.197 4.667 4.470 0.000 0.000 0.270 451 S C 1.544 176.184 174.600 0.066 0.000 1.346 451 S CA -0.713 57.527 58.200 0.067 0.000 1.018 451 S CB 0.748 63.989 63.200 0.070 0.000 0.899 451 S HN 0.047 nan 8.310 nan 0.000 0.542 452 V N 2.286 122.250 119.914 0.083 0.000 2.324 452 V HA -0.216 3.904 4.120 0.000 0.000 0.250 452 V C 2.266 178.426 176.094 0.110 0.000 1.060 452 V CA 2.202 64.563 62.300 0.102 0.000 1.042 452 V CB -0.962 30.951 31.823 0.149 0.000 0.650 452 V HN 0.859 nan 8.190 nan 0.000 0.450 453 I N -0.002 120.640 120.570 0.121 0.000 2.315 453 I HA -0.226 3.944 4.170 0.000 0.000 0.248 453 I C 2.184 178.356 176.117 0.093 0.000 1.117 453 I CA 1.692 63.073 61.300 0.135 0.000 1.404 453 I CB -0.556 37.512 38.000 0.114 0.000 1.071 453 I HN 0.366 nan 8.210 nan 0.000 0.419 454 N N 1.076 119.816 118.700 0.065 0.000 2.348 454 N HA -0.176 4.564 4.740 0.000 0.000 0.185 454 N C 0.993 176.530 175.510 0.044 0.000 1.019 454 N CA 1.113 54.191 53.050 0.046 0.000 0.880 454 N CB -0.115 38.393 38.487 0.035 0.000 0.965 454 N HN 0.336 nan 8.380 nan 0.000 0.437 455 N N -0.817 117.914 118.700 0.052 0.000 2.236 455 N HA 0.198 4.938 4.740 0.000 0.000 0.196 455 N C -0.850 174.687 175.510 0.045 0.000 1.114 455 N CA -0.038 53.037 53.050 0.043 0.000 0.859 455 N CB 0.583 39.093 38.487 0.038 0.000 0.982 455 N HN 0.101 nan 8.380 nan 0.000 0.493 456 L N 1.257 122.515 121.223 0.058 0.000 2.350 456 L HA 0.436 4.777 4.340 0.000 0.000 0.275 456 L C -2.040 174.857 176.870 0.045 0.000 1.099 456 L CA -2.015 52.857 54.840 0.054 0.000 0.808 456 L CB 0.711 42.814 42.059 0.073 0.000 1.149 456 L HN -0.174 nan 8.230 nan 0.000 0.442 457 P HA -0.054 nan 4.420 nan 0.000 0.267 457 P C 0.528 177.848 177.300 0.033 0.000 1.200 457 P CA -0.352 62.763 63.100 0.026 0.000 0.772 457 P CB 0.623 32.333 31.700 0.016 0.000 0.855 458 L N 2.747 123.989 121.223 0.031 0.000 2.013 458 L HA -0.238 4.102 4.340 0.000 0.000 0.212 458 L C 1.478 178.372 176.870 0.039 0.000 1.073 458 L CA 2.164 57.027 54.840 0.037 0.000 0.753 458 L CB -1.105 40.970 42.059 0.027 0.000 0.890 458 L HN 0.298 nan 8.230 nan 0.000 0.432 459 D N -1.217 119.198 120.400 0.025 0.000 2.144 459 D HA -0.142 4.498 4.640 0.000 0.000 0.200 459 D C 2.350 178.656 176.300 0.012 0.000 0.978 459 D CA 1.573 55.584 54.000 0.018 0.000 0.833 459 D CB -0.260 40.546 40.800 0.009 0.000 0.961 459 D HN 0.414 nan 8.370 nan 0.000 0.470 460 V N -0.790 119.128 119.914 0.007 0.000 2.515 460 V HA -0.157 3.963 4.120 0.000 0.000 0.250 460 V C 2.097 178.176 176.094 -0.026 0.000 1.058 460 V CA 1.170 63.459 62.300 -0.019 0.000 1.064 460 V CB -0.552 31.257 31.823 -0.022 0.000 0.675 460 V HN 0.025 nan 8.190 nan 0.000 0.461 461 V N 1.399 121.341 119.914 0.047 0.000 2.295 461 V HA -0.186 3.934 4.120 0.000 0.000 0.246 461 V C 3.172 179.375 176.094 0.183 0.000 1.049 461 V CA 2.385 64.782 62.300 0.161 0.000 1.024 461 V CB -1.599 30.353 31.823 0.215 0.000 0.648 461 V HN 0.698 nan 8.190 nan 0.000 0.447 462 A N 0.171 123.058 122.820 0.111 0.000 1.865 462 A HA -0.146 4.174 4.320 0.000 0.000 0.217 462 A C 2.422 180.036 177.584 0.051 0.000 1.191 462 A CA 2.347 54.440 52.037 0.094 0.000 0.623 462 A CB -0.989 18.045 19.000 0.056 0.000 0.826 462 A HN 0.595 nan 8.150 nan 0.000 0.444 463 A N -1.471 121.350 122.820 0.001 0.000 1.969 463 A HA -0.039 4.281 4.320 0.000 0.000 0.218 463 A C 2.272 179.799 177.584 -0.094 0.000 1.169 463 A CA 2.221 54.238 52.037 -0.032 0.000 0.635 463 A CB -1.147 17.831 19.000 -0.036 0.000 0.810 463 A HN 0.446 nan 8.150 nan 0.000 0.445 464 T N -0.433 114.007 114.554 -0.191 0.000 2.643 464 T HA -0.092 4.258 4.350 0.000 0.000 0.264 464 T C 0.968 175.379 174.700 -0.482 0.000 1.045 464 T CA 1.731 63.565 62.100 -0.444 0.000 1.155 464 T CB -0.387 68.028 68.868 -0.754 0.000 0.863 464 T HN 0.483 nan 8.240 nan 0.000 0.420 465 F N 1.062 121.014 119.950 0.003 0.000 2.660 465 F HA 0.397 4.924 4.527 0.000 0.000 0.302 465 F C 0.926 176.726 175.800 0.000 0.000 1.103 465 F CA -0.744 57.257 58.000 0.002 0.000 1.340 465 F CB -0.913 38.089 39.000 0.004 0.000 1.048 465 F HN 0.043 nan 8.300 nan 0.000 0.551 466 N N 1.776 120.537 118.700 0.102 0.000 2.696 466 N HA -0.216 4.524 4.740 0.000 0.000 0.256 466 N C -1.037 174.525 175.510 0.086 0.000 1.031 466 N CA 0.341 53.433 53.050 0.070 0.000 0.730 466 N CB -1.124 37.392 38.487 0.048 0.000 0.894 466 N HN 0.375 nan 8.380 nan 0.000 0.544 467 L N 0.098 121.383 121.223 0.104 0.000 2.304 467 L HA 0.469 4.809 4.340 0.000 0.000 0.268 467 L C 0.856 177.760 176.870 0.055 0.000 1.010 467 L CA -1.017 53.872 54.840 0.081 0.000 0.813 467 L CB 1.343 43.463 42.059 0.102 0.000 1.315 467 L HN 0.202 nan 8.230 nan 0.000 0.445 468 Q N 0.023 119.846 119.800 0.038 0.000 2.260 468 Q HA 0.303 4.643 4.340 0.000 0.000 0.242 468 Q C 0.652 176.669 176.000 0.029 0.000 0.932 468 Q CA -0.503 55.317 55.803 0.028 0.000 0.891 468 Q CB 1.627 30.376 28.738 0.018 0.000 1.222 468 Q HN 0.365 nan 8.270 nan 0.000 0.453 469 R N 1.446 121.961 120.500 0.024 0.000 2.134 469 R HA -0.271 4.069 4.340 0.000 0.000 0.248 469 R C 1.736 178.047 176.300 0.019 0.000 1.143 469 R CA 2.102 58.216 56.100 0.023 0.000 0.957 469 R CB -0.357 29.953 30.300 0.017 0.000 0.867 469 R HN 0.779 nan 8.270 nan 0.000 0.441 470 N N 0.744 119.451 118.700 0.013 0.000 2.331 470 N HA -0.179 4.561 4.740 0.000 0.000 0.180 470 N C 1.039 176.552 175.510 0.005 0.000 1.019 470 N CA 1.332 54.386 53.050 0.007 0.000 0.881 470 N CB -0.110 38.379 38.487 0.003 0.000 0.972 470 N HN 0.420 nan 8.380 nan 0.000 0.435 471 E N 0.440 120.645 120.200 0.009 0.000 2.158 471 E HA 0.059 4.409 4.350 0.000 0.000 0.191 471 E C 2.005 178.607 176.600 0.003 0.000 0.982 471 E CA 0.887 57.289 56.400 0.003 0.000 0.823 471 E CB -0.046 29.659 29.700 0.007 0.000 0.766 471 E HN 0.538 nan 8.360 nan 0.000 0.468 472 A N 1.567 124.401 122.820 0.023 0.000 1.897 472 A HA -0.133 4.187 4.320 0.000 0.000 0.215 472 A C 2.040 179.636 177.584 0.019 0.000 1.181 472 A CA 0.912 52.971 52.037 0.036 0.000 0.620 472 A CB -0.262 18.780 19.000 0.070 0.000 0.821 472 A HN 0.045 nan 8.150 nan 0.000 0.443 473 R N -0.466 120.042 120.500 0.013 0.000 2.105 473 R HA -0.182 4.158 4.340 0.000 0.000 0.239 473 R C 2.439 178.734 176.300 -0.007 0.000 1.135 473 R CA 1.779 57.882 56.100 0.004 0.000 0.967 473 R CB -0.347 29.954 30.300 0.002 0.000 0.861 473 R HN 0.682 nan 8.270 nan 0.000 0.442 474 Q N 0.328 120.121 119.800 -0.012 0.000 2.050 474 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 474 Q C 2.159 178.141 176.000 -0.031 0.000 0.980 474 Q CA 1.141 56.930 55.803 -0.022 0.000 0.840 474 Q CB -0.166 28.559 28.738 -0.023 0.000 0.898 474 Q HN 0.163 nan 8.270 nan 0.000 0.424 475 L N 1.191 122.392 121.223 -0.037 0.000 2.081 475 L HA -0.234 4.106 4.340 0.000 0.000 0.212 475 L C 1.747 178.594 176.870 -0.039 0.000 1.080 475 L CA 1.864 56.668 54.840 -0.060 0.000 0.754 475 L CB -0.092 41.910 42.059 -0.096 0.000 0.893 475 L HN 0.045 nan 8.230 nan 0.000 0.433 476 K N -2.041 118.349 120.400 -0.017 0.000 2.186 476 K HA 0.071 4.391 4.320 0.000 0.000 0.202 476 K C 1.844 178.435 176.600 -0.015 0.000 1.052 476 K CA 1.175 57.459 56.287 -0.004 0.000 0.965 476 K CB 0.138 32.645 32.500 0.011 0.000 0.746 476 K HN 0.254 nan 8.250 nan 0.000 0.457 477 S N 0.495 116.180 115.700 -0.025 0.000 2.545 477 S HA 0.039 4.509 4.470 0.000 0.000 0.232 477 S C 1.334 175.902 174.600 -0.055 0.000 1.070 477 S CA -0.070 58.108 58.200 -0.037 0.000 0.923 477 S CB -0.010 63.171 63.200 -0.032 0.000 0.806 477 S HN 0.183 nan 8.310 nan 0.000 0.506 478 N N 2.788 121.460 118.700 -0.047 0.000 2.132 478 N HA -0.094 4.646 4.740 0.000 0.000 0.191 478 N C 0.500 175.967 175.510 -0.071 0.000 1.015 478 N CA 1.049 54.068 53.050 -0.052 0.000 0.864 478 N CB -0.525 37.939 38.487 -0.037 0.000 1.006 478 N HN 0.311 nan 8.380 nan 0.000 0.430 479 N N 0.520 119.182 118.700 -0.065 0.000 2.426 479 N HA 0.171 4.911 4.740 0.000 0.000 0.257 479 N C -2.232 173.180 175.510 -0.164 0.000 1.002 479 N CA -1.941 51.061 53.050 -0.079 0.000 0.942 479 N CB 1.479 39.969 38.487 0.006 0.000 1.112 479 N HN -0.043 nan 8.380 nan 0.000 0.499 480 P HA 0.197 nan 4.420 nan 0.000 0.251 480 P C -0.582 176.448 177.300 -0.450 0.000 1.223 480 P CA 0.291 63.112 63.100 -0.465 0.000 0.796 480 P CB 0.066 31.376 31.700 -0.651 0.000 1.068 481 F N -0.192 119.755 119.950 -0.005 0.000 2.408 481 F HA 0.422 4.949 4.527 0.000 0.000 0.325 481 F C 1.980 177.794 175.800 0.023 0.000 1.082 481 F CA -0.758 57.242 58.000 0.000 0.000 1.032 481 F CB 0.772 39.763 39.000 -0.015 0.000 1.259 481 F HN -0.387 nan 8.300 nan 0.000 0.503 482 K N 0.320 120.875 120.400 0.258 0.000 1.995 482 K HA -0.000 4.320 4.320 0.000 0.000 0.207 482 K C 1.237 177.987 176.600 0.250 0.000 1.041 482 K CA 1.414 57.815 56.287 0.191 0.000 0.942 482 K CB -0.086 32.506 32.500 0.153 0.000 0.731 482 K HN 0.597 nan 8.250 nan 0.000 0.439 483 F N -0.482 119.503 119.950 0.058 0.000 2.658 483 F HA 0.301 4.828 4.527 0.000 0.000 0.293 483 F C -0.395 175.452 175.800 0.080 0.000 0.986 483 F CA -0.545 57.475 58.000 0.034 0.000 1.182 483 F CB 0.472 39.451 39.000 -0.034 0.000 0.965 483 F HN -0.158 nan 8.300 nan 0.000 0.659 484 L N 1.214 122.488 121.223 0.086 0.000 2.399 484 L HA 0.502 4.842 4.340 0.000 0.000 0.266 484 L C -0.365 176.431 176.870 -0.124 0.000 1.114 484 L CA -0.850 53.958 54.840 -0.054 0.000 0.804 484 L CB 1.355 43.376 42.059 -0.064 0.000 1.146 484 L HN -0.060 nan 8.230 nan 0.000 0.451 485 V N 3.661 123.473 119.914 -0.170 0.000 2.668 485 V HA 0.630 4.750 4.120 0.000 0.000 0.304 485 V C -2.583 173.375 176.094 -0.226 0.000 1.071 485 V CA -1.840 60.354 62.300 -0.177 0.000 0.894 485 V CB 2.338 34.144 31.823 -0.028 0.000 1.008 485 V HN 0.624 nan 8.190 nan 0.000 0.425 486 P HA 0.332 nan 4.420 nan 0.000 0.272 486 P C -0.371 176.869 177.300 -0.100 0.000 1.230 486 P CA 0.126 63.086 63.100 -0.234 0.000 0.788 486 P CB 0.602 32.140 31.700 -0.270 0.000 0.949 487 A N 3.001 125.784 122.820 -0.062 0.000 2.462 487 A HA 0.137 4.457 4.320 0.000 0.000 0.243 487 A C 0.696 178.272 177.584 -0.014 0.000 1.076 487 A CA -0.086 51.933 52.037 -0.030 0.000 0.773 487 A CB -0.155 18.838 19.000 -0.010 0.000 1.010 487 A HN 0.444 nan 8.150 nan 0.000 0.493 488 R N 0.000 120.495 120.500 -0.009 0.000 2.786 488 R HA 0.000 4.340 4.340 0.000 0.000 0.208 488 R CA 0.000 56.102 56.100 0.003 0.000 0.921 488 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 488 R HN 0.000 nan 8.270 nan 0.000 0.535