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 1fqf_1_A DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVKHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFADSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.002 54.000 0.004 0.000 0.868 3 D CB 0.000 40.801 40.800 0.001 0.000 0.688 4 K N 1.623 122.027 120.400 0.007 0.000 3.129 4 K HA 0.304 4.623 4.320 -0.000 0.000 0.224 4 K C -0.573 176.033 176.600 0.009 0.000 1.249 4 K CA -0.246 56.048 56.287 0.012 0.000 1.177 4 K CB 0.787 33.294 32.500 0.011 0.000 1.393 4 K HN 0.205 nan 8.250 nan 0.000 0.459 5 T N 0.862 115.423 114.554 0.011 0.000 2.779 5 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 5 T C -0.138 174.582 174.700 0.034 0.000 0.987 5 T CA -0.454 61.653 62.100 0.012 0.000 0.966 5 T CB 1.966 70.835 68.868 0.002 0.000 0.933 5 T HN -0.107 nan 8.240 nan 0.000 0.442 6 V N 4.932 124.883 119.914 0.060 0.000 2.370 6 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 6 V C 0.466 176.634 176.094 0.123 0.000 1.029 6 V CA -0.841 61.520 62.300 0.102 0.000 0.870 6 V CB 0.966 32.903 31.823 0.190 0.000 0.984 6 V HN 0.721 nan 8.190 nan 0.000 0.451 7 R N 4.670 125.215 120.500 0.075 0.000 2.308 7 R HA 0.174 4.514 4.340 -0.000 0.000 0.325 7 R C -0.445 175.907 176.300 0.086 0.000 1.161 7 R CA -0.261 55.886 56.100 0.077 0.000 1.022 7 R CB 0.634 30.948 30.300 0.024 0.000 1.091 7 R HN 0.698 nan 8.270 nan 0.000 0.497 8 W N 4.211 125.540 121.300 0.048 0.000 2.272 8 W HA 0.136 4.796 4.660 -0.000 0.000 0.318 8 W C -0.335 176.212 176.519 0.046 0.000 1.255 8 W CA -0.923 56.465 57.345 0.072 0.000 1.200 8 W CB 1.298 30.839 29.460 0.136 0.000 1.170 8 W HN 0.426 nan 8.180 nan 0.000 0.549 9 c N 6.538 125.105 118.600 -0.055 0.000 2.246 9 c HA 0.680 5.250 4.570 -0.000 0.000 0.329 9 c C 0.385 174.599 174.090 0.207 0.000 1.221 9 c CA -0.355 56.003 56.329 0.049 0.000 1.697 9 c CB -1.243 41.229 42.510 -0.062 0.000 2.312 9 c HN 0.560 nan 8.230 nan 0.000 0.509 10 A N 5.599 128.537 122.820 0.198 0.000 2.274 10 A HA 0.610 4.929 4.320 -0.000 0.000 0.309 10 A C -0.322 177.314 177.584 0.087 0.000 1.226 10 A CA -0.308 51.833 52.037 0.173 0.000 0.853 10 A CB 0.655 19.740 19.000 0.143 0.000 1.146 10 A HN 0.815 nan 8.150 nan 0.000 0.518 11 V N 3.344 123.305 119.914 0.079 0.000 2.322 11 V HA 0.486 4.606 4.120 -0.000 0.000 0.258 11 V C 0.702 176.787 176.094 -0.015 0.000 1.074 11 V CA 1.008 63.323 62.300 0.025 0.000 0.909 11 V CB -0.856 30.990 31.823 0.038 0.000 1.090 11 V HN 1.336 nan 8.190 nan 0.000 0.486 12 S N 3.196 118.870 115.700 -0.042 0.000 3.986 12 S HA -0.165 4.305 4.470 -0.000 0.000 0.642 12 S C 1.280 175.818 174.600 -0.103 0.000 1.599 12 S CA 0.595 58.743 58.200 -0.086 0.000 1.760 12 S CB -0.479 62.650 63.200 -0.118 0.000 0.326 12 S HN 0.900 nan 8.310 nan 0.000 1.784 13 E N 0.038 120.115 120.200 -0.205 0.000 2.038 13 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 13 E C 1.669 178.149 176.600 -0.200 0.000 1.000 13 E CA 1.935 58.187 56.400 -0.246 0.000 0.803 13 E CB -0.284 29.193 29.700 -0.372 0.000 0.750 13 E HN 0.752 nan 8.360 nan 0.000 0.448 14 H N 0.657 119.714 119.070 -0.022 0.000 2.319 14 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 14 H C 2.083 177.425 175.328 0.023 0.000 1.092 14 H CA 1.338 57.386 56.048 -0.000 0.000 1.302 14 H CB 0.003 29.800 29.762 0.058 0.000 1.373 14 H HN 0.167 nan 8.280 nan 0.000 0.497 15 E N 0.504 120.790 120.200 0.144 0.000 2.106 15 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 15 E C 2.488 179.135 176.600 0.079 0.000 0.984 15 E CA 0.621 57.086 56.400 0.108 0.000 0.806 15 E CB -0.081 29.678 29.700 0.098 0.000 0.750 15 E HN 0.514 nan 8.360 nan 0.000 0.458 16 A N 0.902 123.748 122.820 0.042 0.000 1.972 16 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 16 A C 2.326 179.920 177.584 0.017 0.000 1.169 16 A CA 1.703 53.757 52.037 0.028 0.000 0.635 16 A CB -0.636 18.359 19.000 -0.008 0.000 0.810 16 A HN 0.156 nan 8.150 nan 0.000 0.446 17 T N -0.531 114.016 114.554 -0.013 0.000 2.770 17 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 17 T C 1.986 176.721 174.700 0.058 0.000 1.039 17 T CA 1.567 63.636 62.100 -0.052 0.000 1.142 17 T CB -0.141 68.573 68.868 -0.257 0.000 0.868 17 T HN 0.614 nan 8.240 nan 0.000 0.435 18 K N 0.288 120.770 120.400 0.136 0.000 2.147 18 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 18 K C 2.585 179.315 176.600 0.217 0.000 1.049 18 K CA 1.071 57.499 56.287 0.234 0.000 0.936 18 K CB -0.484 32.141 32.500 0.209 0.000 0.722 18 K HN 0.347 nan 8.250 nan 0.000 0.446 19 c N 1.054 119.745 118.600 0.151 0.000 2.440 19 c HA -0.058 4.512 4.570 -0.000 0.000 0.278 19 c C 2.767 176.930 174.090 0.122 0.000 1.295 19 c CA 1.285 57.723 56.329 0.181 0.000 1.738 19 c CB -0.553 42.042 42.510 0.143 0.000 1.987 19 c HN 0.622 nan 8.230 nan 0.000 0.492 20 Q N 0.841 120.673 119.800 0.053 0.000 2.083 20 Q HA -0.062 4.277 4.340 -0.000 0.000 0.198 20 Q C 2.326 178.285 176.000 -0.069 0.000 0.969 20 Q CA 2.384 58.177 55.803 -0.017 0.000 0.838 20 Q CB -0.386 28.339 28.738 -0.021 0.000 0.900 20 Q HN 0.646 nan 8.270 nan 0.000 0.436 21 S N 0.118 115.803 115.700 -0.026 0.000 2.368 21 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 21 S C 1.387 175.739 174.600 -0.414 0.000 1.030 21 S CA 0.999 59.137 58.200 -0.103 0.000 0.999 21 S CB -0.535 62.738 63.200 0.121 0.000 0.844 21 S HN 0.507 nan 8.310 nan 0.000 0.459 22 F N 3.183 122.785 119.950 -0.580 0.000 2.069 22 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 22 F C 2.369 177.905 175.800 -0.440 0.000 1.113 22 F CA 1.675 59.256 58.000 -0.698 0.000 1.214 22 F CB -0.933 37.964 39.000 -0.172 0.000 0.978 22 F HN 0.089 nan 8.300 nan 0.000 0.474 23 R N 0.296 120.601 120.500 -0.326 0.000 2.083 23 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 23 R C 1.914 178.028 176.300 -0.309 0.000 1.137 23 R CA 2.281 58.164 56.100 -0.361 0.000 0.951 23 R CB -0.681 29.495 30.300 -0.207 0.000 0.851 23 R HN 0.231 nan 8.270 nan 0.000 0.434 24 D N -0.277 119.947 120.400 -0.295 0.000 2.117 24 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 24 D C 1.947 178.030 176.300 -0.362 0.000 0.982 24 D CA 1.086 54.902 54.000 -0.308 0.000 0.828 24 D CB -0.456 40.151 40.800 -0.322 0.000 0.967 24 D HN 0.433 nan 8.370 nan 0.000 0.464 25 H N -0.327 118.484 119.070 -0.432 0.000 2.457 25 H HA 0.018 4.574 4.556 -0.000 0.000 0.294 25 H C 2.078 177.294 175.328 -0.187 0.000 1.064 25 H CA 0.693 56.469 56.048 -0.454 0.000 1.330 25 H CB 0.202 29.305 29.762 -1.098 0.000 1.395 25 H HN 0.116 nan 8.280 nan 0.000 0.541 26 M N 0.469 119.996 119.600 -0.121 0.000 2.156 26 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 26 M C 2.062 178.320 176.300 -0.071 0.000 1.067 26 M CA 0.940 56.226 55.300 -0.024 0.000 1.131 26 M CB -0.412 32.060 32.600 -0.215 0.000 1.368 26 M HN 0.043 nan 8.290 nan 0.000 0.416 27 K N 0.581 120.906 120.400 -0.126 0.000 2.103 27 K HA -0.093 4.226 4.320 -0.000 0.000 0.207 27 K C 2.060 178.615 176.600 -0.075 0.000 1.048 27 K CA 1.804 58.028 56.287 -0.105 0.000 0.930 27 K CB -0.723 31.703 32.500 -0.123 0.000 0.716 27 K HN 0.484 nan 8.250 nan 0.000 0.444 28 S N 0.498 116.160 115.700 -0.064 0.000 2.406 28 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 28 S C 2.142 176.732 174.600 -0.016 0.000 1.020 28 S CA 1.192 59.374 58.200 -0.031 0.000 0.965 28 S CB -0.506 62.684 63.200 -0.016 0.000 0.798 28 S HN 0.149 nan 8.310 nan 0.000 0.488 29 V N -1.418 118.473 119.914 -0.039 0.000 3.085 29 V HA 0.484 4.603 4.120 -0.000 0.000 0.245 29 V C 0.872 176.859 176.094 -0.177 0.000 1.114 29 V CA -0.378 61.829 62.300 -0.156 0.000 1.108 29 V CB -0.671 30.881 31.823 -0.451 0.000 0.798 29 V HN 0.406 nan 8.190 nan 0.000 0.471 30 I N 3.763 124.251 120.570 -0.137 0.000 2.474 30 I HA 0.321 4.490 4.170 -0.000 0.000 0.287 30 I C -1.787 174.303 176.117 -0.044 0.000 1.048 30 I CA -1.851 59.401 61.300 -0.080 0.000 1.383 30 I CB 1.136 39.099 38.000 -0.063 0.000 1.412 30 I HN 0.192 nan 8.210 nan 0.000 0.531 31 P HA -0.013 nan 4.420 nan 0.000 0.267 31 P C 0.593 177.882 177.300 -0.018 0.000 1.200 31 P CA -0.144 62.948 63.100 -0.013 0.000 0.772 31 P CB 0.554 32.253 31.700 -0.001 0.000 0.855 32 S N 0.714 116.403 115.700 -0.017 0.000 2.462 32 S HA -0.229 4.241 4.470 -0.000 0.000 0.243 32 S C 0.950 175.540 174.600 -0.016 0.000 1.003 32 S CA 1.518 59.707 58.200 -0.020 0.000 0.970 32 S CB -1.057 62.133 63.200 -0.017 0.000 0.762 32 S HN 0.688 nan 8.310 nan 0.000 0.510 33 D N 0.101 120.495 120.400 -0.010 0.000 2.363 33 D HA 0.367 5.007 4.640 -0.000 0.000 0.214 33 D C 0.926 177.225 176.300 -0.003 0.000 1.093 33 D CA 0.029 54.026 54.000 -0.005 0.000 0.837 33 D CB -0.056 40.744 40.800 -0.000 0.000 0.948 33 D HN 0.405 nan 8.370 nan 0.000 0.507 34 G N 0.214 109.010 108.800 -0.007 0.000 2.532 34 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 34 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 34 G C -2.501 172.393 174.900 -0.010 0.000 1.349 34 G CA -1.662 43.435 45.100 -0.005 0.000 1.038 34 G HN -0.032 nan 8.290 nan 0.000 0.518 35 P HA 0.229 nan 4.420 nan 0.000 0.268 35 P C -0.437 176.841 177.300 -0.038 0.000 1.204 35 P CA 0.212 63.307 63.100 -0.008 0.000 0.768 35 P CB 1.284 32.987 31.700 0.004 0.000 0.842 36 S N 2.080 117.756 115.700 -0.039 0.000 2.566 36 S HA 0.620 5.090 4.470 -0.000 0.000 0.298 36 S C -1.045 173.505 174.600 -0.083 0.000 1.083 36 S CA -0.693 57.460 58.200 -0.079 0.000 0.978 36 S CB 0.832 63.996 63.200 -0.060 0.000 1.073 36 S HN 0.083 nan 8.310 nan 0.000 0.491 37 V N 2.917 122.732 119.914 -0.164 0.000 2.409 37 V HA 0.818 4.938 4.120 -0.000 0.000 0.291 37 V C 0.319 176.370 176.094 -0.073 0.000 1.020 37 V CA -0.645 61.573 62.300 -0.136 0.000 0.848 37 V CB 0.768 32.341 31.823 -0.417 0.000 0.990 37 V HN 1.027 nan 8.190 nan 0.000 0.430 38 A N 3.619 126.452 122.820 0.022 0.000 2.337 38 A HA 0.801 5.121 4.320 -0.000 0.000 0.331 38 A C -0.477 177.160 177.584 0.089 0.000 1.137 38 A CA -0.431 51.622 52.037 0.027 0.000 0.807 38 A CB 1.283 20.297 19.000 0.022 0.000 1.250 38 A HN 0.851 nan 8.150 nan 0.000 0.468 39 c N 1.091 119.733 118.600 0.069 0.000 2.379 39 c HA 0.665 5.235 4.570 -0.000 0.000 0.323 39 c C -0.134 173.998 174.090 0.071 0.000 1.262 39 c CA -0.608 55.784 56.329 0.105 0.000 1.581 39 c CB 0.427 42.990 42.510 0.089 0.000 2.221 39 c HN 0.571 nan 8.230 nan 0.000 0.497 40 V N 3.620 123.584 119.914 0.084 0.000 2.409 40 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 40 V C -0.001 176.119 176.094 0.044 0.000 1.020 40 V CA -0.531 61.795 62.300 0.043 0.000 0.848 40 V CB 1.519 33.357 31.823 0.025 0.000 0.990 40 V HN 0.822 nan 8.190 nan 0.000 0.430 41 K N 4.870 125.281 120.400 0.020 0.000 2.183 41 K HA 0.557 4.876 4.320 -0.000 0.000 0.274 41 K C -0.702 175.893 176.600 -0.009 0.000 1.009 41 K CA -0.636 55.656 56.287 0.009 0.000 0.888 41 K CB 0.781 33.277 32.500 -0.006 0.000 1.078 41 K HN 0.494 nan 8.250 nan 0.000 0.459 42 K N 1.558 121.951 120.400 -0.012 0.000 2.466 42 K HA 0.378 4.698 4.320 -0.000 0.000 0.260 42 K C -0.033 176.541 176.600 -0.043 0.000 1.011 42 K CA -0.616 55.653 56.287 -0.030 0.000 0.871 42 K CB 1.793 34.274 32.500 -0.031 0.000 1.404 42 K HN 0.606 nan 8.250 nan 0.000 0.450 43 A N 0.167 122.951 122.820 -0.059 0.000 2.132 43 A HA 0.057 4.377 4.320 -0.000 0.000 0.213 43 A C 0.650 178.184 177.584 -0.083 0.000 1.154 43 A CA 1.252 53.246 52.037 -0.072 0.000 0.753 43 A CB -0.003 18.955 19.000 -0.070 0.000 0.826 43 A HN 0.639 nan 8.150 nan 0.000 0.469 44 S N -2.583 113.070 115.700 -0.078 0.000 2.625 44 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 44 S C 0.552 175.120 174.600 -0.052 0.000 1.161 44 S CA 0.013 58.172 58.200 -0.068 0.000 0.820 44 S CB 0.005 63.125 63.200 -0.134 0.000 1.137 44 S HN 0.835 nan 8.310 nan 0.000 0.470 45 Y N 0.769 121.075 120.300 0.010 0.000 2.293 45 Y HA 0.217 4.767 4.550 -0.000 0.000 0.291 45 Y C 1.718 177.621 175.900 0.005 0.000 1.137 45 Y CA 1.003 59.117 58.100 0.024 0.000 1.202 45 Y CB -0.709 37.787 38.460 0.061 0.000 0.990 45 Y HN 0.515 nan 8.280 nan 0.000 0.537 46 L N 0.602 121.150 121.223 -1.124 0.000 2.042 46 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 46 L C 2.026 178.702 176.870 -0.323 0.000 1.076 46 L CA 1.748 56.118 54.840 -0.783 0.000 0.749 46 L CB -0.537 41.097 42.059 -0.709 0.000 0.893 46 L HN 0.231 nan 8.230 nan 0.000 0.432 47 D N -1.034 119.220 120.400 -0.244 0.000 2.178 47 D HA -0.152 4.487 4.640 -0.000 0.000 0.202 47 D C 2.227 178.468 176.300 -0.098 0.000 0.974 47 D CA 1.066 54.983 54.000 -0.138 0.000 0.841 47 D CB -0.280 40.455 40.800 -0.108 0.000 0.953 47 D HN 0.377 nan 8.370 nan 0.000 0.478 48 c N 0.324 118.874 118.600 -0.083 0.000 2.457 48 c HA 0.026 4.596 4.570 -0.000 0.000 0.278 48 c C 2.804 176.864 174.090 -0.050 0.000 1.309 48 c CA -0.177 56.125 56.329 -0.046 0.000 1.735 48 c CB -0.773 41.735 42.510 -0.002 0.000 1.992 48 c HN 0.322 nan 8.230 nan 0.000 0.493 49 I N 0.474 121.016 120.570 -0.047 0.000 2.113 49 I HA -0.195 3.974 4.170 -0.000 0.000 0.238 49 I C 2.703 178.788 176.117 -0.053 0.000 1.070 49 I CA 1.466 62.747 61.300 -0.032 0.000 1.332 49 I CB -0.409 37.583 38.000 -0.013 0.000 1.044 49 I HN 0.178 nan 8.210 nan 0.000 0.402 50 R N 0.923 121.380 120.500 -0.071 0.000 2.105 50 R HA -0.136 4.203 4.340 -0.000 0.000 0.239 50 R C 2.294 178.561 176.300 -0.056 0.000 1.135 50 R CA 1.631 57.692 56.100 -0.065 0.000 0.967 50 R CB -0.933 29.323 30.300 -0.073 0.000 0.861 50 R HN 0.428 nan 8.270 nan 0.000 0.442 51 A N 0.236 123.021 122.820 -0.058 0.000 1.930 51 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 51 A C 2.158 179.711 177.584 -0.051 0.000 1.175 51 A CA 1.245 53.251 52.037 -0.051 0.000 0.627 51 A CB -0.467 18.504 19.000 -0.049 0.000 0.815 51 A HN 0.228 nan 8.150 nan 0.000 0.443 52 I N -0.408 120.127 120.570 -0.058 0.000 2.233 52 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 52 I C 2.952 179.040 176.117 -0.048 0.000 1.093 52 I CA 0.973 62.236 61.300 -0.062 0.000 1.380 52 I CB -0.366 37.588 38.000 -0.076 0.000 1.067 52 I HN 0.343 nan 8.210 nan 0.000 0.413 53 A N 0.747 123.540 122.820 -0.046 0.000 1.972 53 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 53 A C 2.245 179.806 177.584 -0.038 0.000 1.169 53 A CA 1.753 53.765 52.037 -0.041 0.000 0.635 53 A CB -0.600 18.373 19.000 -0.046 0.000 0.810 53 A HN 0.436 nan 8.150 nan 0.000 0.446 54 A N -1.134 121.663 122.820 -0.039 0.000 2.302 54 A HA 0.311 4.631 4.320 -0.000 0.000 0.219 54 A C 0.856 178.422 177.584 -0.030 0.000 1.243 54 A CA 0.588 52.604 52.037 -0.034 0.000 0.856 54 A CB -0.650 18.329 19.000 -0.036 0.000 0.893 54 A HN 0.674 nan 8.150 nan 0.000 0.491 55 N N -0.222 118.460 118.700 -0.031 0.000 2.735 55 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 55 N C 0.240 175.734 175.510 -0.026 0.000 1.083 55 N CA 1.521 54.554 53.050 -0.027 0.000 0.703 55 N CB -1.493 36.982 38.487 -0.021 0.000 1.005 55 N HN 0.730 nan 8.380 nan 0.000 0.550 56 E N -1.549 118.633 120.200 -0.030 0.000 2.511 56 E HA 0.459 4.809 4.350 -0.000 0.000 0.209 56 E C 0.261 176.844 176.600 -0.028 0.000 0.986 56 E CA 0.526 56.910 56.400 -0.027 0.000 0.974 56 E CB 0.675 30.358 29.700 -0.028 0.000 1.030 56 E HN 0.483 nan 8.360 nan 0.000 0.490 57 A N 0.215 123.011 122.820 -0.040 0.000 2.602 57 A HA 0.421 4.741 4.320 -0.000 0.000 0.290 57 A C -0.960 176.580 177.584 -0.074 0.000 1.114 57 A CA -0.679 51.326 52.037 -0.053 0.000 0.683 57 A CB 1.205 20.164 19.000 -0.068 0.000 1.281 57 A HN -0.051 nan 8.150 nan 0.000 0.416 58 D N -0.550 119.787 120.400 -0.106 0.000 2.469 58 D HA 0.442 5.081 4.640 -0.000 0.000 0.240 58 D C 0.455 176.619 176.300 -0.226 0.000 1.087 58 D CA 1.371 55.299 54.000 -0.119 0.000 0.876 58 D CB 1.143 41.904 40.800 -0.064 0.000 1.160 58 D HN 0.885 nan 8.370 nan 0.000 0.497 59 A N 0.682 123.246 122.820 -0.426 0.000 2.594 59 A HA 0.665 4.985 4.320 -0.000 0.000 0.295 59 A C -1.151 175.805 177.584 -1.046 0.000 1.071 59 A CA -0.619 50.977 52.037 -0.734 0.000 0.685 59 A CB 1.844 20.233 19.000 -1.019 0.000 1.285 59 A HN 0.012 nan 8.150 nan 0.000 0.405 60 V N -1.782 117.719 119.914 -0.689 0.000 3.048 60 V HA 0.792 4.911 4.120 -0.000 0.000 0.303 60 V C -0.496 175.579 176.094 -0.032 0.000 1.214 60 V CA -0.683 61.413 62.300 -0.340 0.000 0.984 60 V CB 1.335 33.095 31.823 -0.106 0.000 1.054 60 V HN 0.887 nan 8.190 nan 0.000 0.430 61 T N 5.010 119.682 114.554 0.195 0.000 2.733 61 T HA 0.710 5.060 4.350 -0.000 0.000 0.294 61 T C -0.296 174.502 174.700 0.165 0.000 0.956 61 T CA -0.157 62.106 62.100 0.272 0.000 0.987 61 T CB 0.518 69.619 68.868 0.388 0.000 0.920 61 T HN 0.584 nan 8.240 nan 0.000 0.470 62 L N 2.631 123.918 121.223 0.108 0.000 2.342 62 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 62 L C 0.330 177.105 176.870 -0.158 0.000 1.008 62 L CA -1.198 53.630 54.840 -0.019 0.000 0.818 62 L CB 1.940 44.015 42.059 0.026 0.000 1.296 62 L HN 0.599 nan 8.230 nan 0.000 0.427 63 D N 1.076 121.233 120.400 -0.406 0.000 2.382 63 D HA 0.200 4.840 4.640 -0.000 0.000 0.240 63 D C 1.048 177.348 176.300 -0.000 0.000 1.146 63 D CA 0.350 54.008 54.000 -0.570 0.000 0.897 63 D CB 1.649 42.196 40.800 -0.422 0.000 1.197 63 D HN 0.612 nan 8.370 nan 0.000 0.432 64 A N 2.817 125.790 122.820 0.256 0.000 1.948 64 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 64 A C 2.076 179.916 177.584 0.427 0.000 1.177 64 A CA 2.029 54.312 52.037 0.410 0.000 0.636 64 A CB -1.311 17.969 19.000 0.466 0.000 0.815 64 A HN 0.719 nan 8.150 nan 0.000 0.449 65 G N -0.482 108.547 108.800 0.382 0.000 2.408 65 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 65 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 65 G C 1.493 176.517 174.900 0.206 0.000 1.150 65 G CA 0.924 46.201 45.100 0.295 0.000 0.776 65 G HN 0.461 nan 8.290 nan 0.000 0.542 66 L N 0.426 121.712 121.223 0.105 0.000 2.156 66 L HA -0.008 4.331 4.340 -0.000 0.000 0.208 66 L C 2.850 179.804 176.870 0.141 0.000 1.095 66 L CA 0.125 54.995 54.840 0.050 0.000 0.770 66 L CB -0.405 41.525 42.059 -0.216 0.000 0.914 66 L HN 0.045 nan 8.230 nan 0.000 0.439 67 V N -0.685 119.328 119.914 0.165 0.000 2.490 67 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 67 V C 2.262 178.496 176.094 0.234 0.000 1.061 67 V CA 1.735 64.145 62.300 0.183 0.000 1.064 67 V CB -0.709 31.238 31.823 0.206 0.000 0.670 67 V HN 0.407 nan 8.190 nan 0.000 0.461 68 Y N 1.625 122.004 120.300 0.132 0.000 2.163 68 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 68 Y C 2.372 178.372 175.900 0.167 0.000 1.136 68 Y CA 1.885 60.059 58.100 0.124 0.000 1.147 68 Y CB -0.367 38.110 38.460 0.029 0.000 0.987 68 Y HN 0.343 nan 8.280 nan 0.000 0.509 69 D N 0.025 120.478 120.400 0.088 0.000 2.219 69 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 69 D C 2.170 178.465 176.300 -0.008 0.000 0.970 69 D CA 1.156 55.150 54.000 -0.009 0.000 0.851 69 D CB -0.340 40.530 40.800 0.117 0.000 0.943 69 D HN 0.493 nan 8.370 nan 0.000 0.488 70 A N 0.412 123.272 122.820 0.066 0.000 1.969 70 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 70 A C 2.067 179.670 177.584 0.032 0.000 1.169 70 A CA 0.855 52.928 52.037 0.061 0.000 0.635 70 A CB -0.833 18.225 19.000 0.096 0.000 0.810 70 A HN 0.386 nan 8.150 nan 0.000 0.445 71 Y N 0.174 120.420 120.300 -0.091 0.000 2.220 71 Y HA 0.120 4.670 4.550 -0.000 0.000 0.291 71 Y C 0.298 176.115 175.900 -0.138 0.000 1.129 71 Y CA -0.012 58.024 58.100 -0.106 0.000 1.161 71 Y CB -0.207 38.184 38.460 -0.115 0.000 0.997 71 Y HN 0.148 nan 8.280 nan 0.000 0.522 72 L N 1.850 122.800 121.223 -0.454 0.000 2.514 72 L HA 0.079 4.419 4.340 -0.000 0.000 0.280 72 L C 0.846 177.511 176.870 -0.342 0.000 1.223 72 L CA 0.635 55.185 54.840 -0.483 0.000 0.864 72 L CB -0.326 41.550 42.059 -0.305 0.000 1.118 72 L HN 0.319 nan 8.230 nan 0.000 0.494 73 A N 5.990 128.622 122.820 -0.313 0.000 2.429 73 A HA 0.381 4.700 4.320 -0.000 0.000 0.242 73 A C -1.226 176.276 177.584 -0.137 0.000 1.088 73 A CA -0.562 51.354 52.037 -0.201 0.000 0.784 73 A CB -0.542 18.359 19.000 -0.166 0.000 1.038 73 A HN 0.786 nan 8.150 nan 0.000 0.501 74 P HA 0.007 nan 4.420 nan 0.000 0.253 74 P C 0.180 177.426 177.300 -0.090 0.000 1.260 74 P CA 0.219 63.264 63.100 -0.091 0.000 0.800 74 P CB 0.176 31.836 31.700 -0.067 0.000 1.162 75 N N 1.699 120.338 118.700 -0.102 0.000 2.148 75 N HA -0.093 4.646 4.740 -0.000 0.000 0.186 75 N C 0.429 175.888 175.510 -0.085 0.000 1.031 75 N CA 0.747 53.747 53.050 -0.083 0.000 0.848 75 N CB -1.044 37.400 38.487 -0.072 0.000 1.005 75 N HN 0.180 nan 8.380 nan 0.000 0.427 76 N N 0.065 118.685 118.700 -0.134 0.000 2.740 76 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 76 N C -1.169 174.334 175.510 -0.012 0.000 1.062 76 N CA -0.081 52.898 53.050 -0.119 0.000 0.704 76 N CB -1.004 37.425 38.487 -0.098 0.000 0.968 76 N HN 0.095 nan 8.380 nan 0.000 0.547 77 L N 0.565 121.796 121.223 0.013 0.000 2.456 77 L HA 0.457 4.797 4.340 -0.000 0.000 0.257 77 L C 0.610 177.540 176.870 0.099 0.000 1.162 77 L CA 0.367 55.231 54.840 0.040 0.000 0.808 77 L CB 0.863 42.936 42.059 0.024 0.000 1.136 77 L HN 0.166 nan 8.230 nan 0.000 0.466 78 K N 2.463 122.899 120.400 0.061 0.000 2.498 78 K HA 0.526 4.845 4.320 -0.000 0.000 0.254 78 K C -2.834 173.765 176.600 -0.002 0.000 0.933 78 K CA -1.716 54.605 56.287 0.057 0.000 0.806 78 K CB 2.446 34.982 32.500 0.060 0.000 1.301 78 K HN 0.249 nan 8.250 nan 0.000 0.432 79 P HA -0.013 nan 4.420 nan 0.000 0.271 79 P C 0.373 177.603 177.300 -0.117 0.000 1.220 79 P CA -0.242 62.760 63.100 -0.165 0.000 0.768 79 P CB 1.219 32.655 31.700 -0.441 0.000 0.848 80 V N 2.073 121.945 119.914 -0.071 0.000 3.250 80 V HA 0.264 4.383 4.120 -0.000 0.000 0.240 80 V C 0.312 176.415 176.094 0.015 0.000 1.275 80 V CA 0.503 62.793 62.300 -0.017 0.000 1.206 80 V CB 0.449 32.287 31.823 0.024 0.000 0.976 80 V HN 0.193 nan 8.190 nan 0.000 0.467 81 V N 1.735 121.688 119.914 0.065 0.000 2.569 81 V HA 0.886 5.006 4.120 -0.000 0.000 0.301 81 V C 0.018 176.239 176.094 0.211 0.000 1.044 81 V CA -0.166 62.231 62.300 0.161 0.000 0.874 81 V CB 1.131 33.112 31.823 0.263 0.000 1.002 81 V HN 0.665 nan 8.190 nan 0.000 0.424 82 A N 3.977 126.947 122.820 0.250 0.000 2.303 82 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 82 A C -0.046 177.786 177.584 0.413 0.000 1.149 82 A CA -0.557 51.671 52.037 0.318 0.000 0.822 82 A CB 0.634 19.843 19.000 0.348 0.000 1.131 82 A HN 0.842 nan 8.150 nan 0.000 0.493 83 E N 0.084 120.485 120.200 0.336 0.000 2.318 83 E HA 0.510 4.859 4.350 -0.000 0.000 0.265 83 E C -1.037 175.409 176.600 -0.255 0.000 1.069 83 E CA -0.127 56.313 56.400 0.067 0.000 0.893 83 E CB 1.052 30.742 29.700 -0.017 0.000 1.076 83 E HN 0.562 nan 8.360 nan 0.000 0.414 84 F N -0.559 119.068 119.950 -0.539 0.000 2.565 84 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 84 F C -1.309 174.052 175.800 -0.730 0.000 1.091 84 F CA -1.111 56.523 58.000 -0.609 0.000 0.915 84 F CB 0.522 39.371 39.000 -0.251 0.000 1.208 84 F HN 0.295 nan 8.300 nan 0.000 0.453 85 Y N 0.992 121.346 120.300 0.089 0.000 2.782 85 Y HA 0.825 5.375 4.550 -0.000 0.000 0.329 85 Y C 1.308 177.150 175.900 -0.096 0.000 1.192 85 Y CA -0.639 57.438 58.100 -0.040 0.000 1.216 85 Y CB 0.602 38.969 38.460 -0.154 0.000 1.447 85 Y HN 1.023 nan 8.280 nan 0.000 0.616 86 G N 0.403 109.200 108.800 -0.005 0.000 4.163 86 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.300 86 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.300 86 G C -0.124 174.436 174.900 -0.567 0.000 1.488 86 G CA 0.344 45.337 45.100 -0.179 0.000 1.052 86 G HN 1.421 nan 8.290 nan 0.000 0.687 87 S N -0.871 114.525 115.700 -0.506 0.000 2.596 87 S HA 0.707 5.177 4.470 -0.000 0.000 0.270 87 S C 0.393 174.876 174.600 -0.196 0.000 1.155 87 S CA 0.541 58.421 58.200 -0.533 0.000 0.827 87 S CB 2.074 65.131 63.200 -0.239 0.000 1.130 87 S HN 0.975 nan 8.310 nan 0.000 0.467 88 K N 0.126 120.508 120.400 -0.030 0.000 2.211 88 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 88 K C 1.117 177.676 176.600 -0.068 0.000 1.050 88 K CA 1.570 57.915 56.287 0.097 0.000 0.945 88 K CB -0.164 32.423 32.500 0.145 0.000 0.732 88 K HN 0.614 nan 8.250 nan 0.000 0.451 89 E N 0.712 120.867 120.200 -0.075 0.000 2.076 89 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 89 E C 0.069 176.601 176.600 -0.113 0.000 0.979 89 E CA 1.099 57.450 56.400 -0.081 0.000 0.807 89 E CB 0.142 29.810 29.700 -0.053 0.000 0.761 89 E HN 0.243 nan 8.360 nan 0.000 0.454 90 D N 0.594 120.921 120.400 -0.121 0.000 2.517 90 D HA 0.121 4.760 4.640 -0.000 0.000 0.301 90 D C -2.613 173.597 176.300 -0.151 0.000 1.202 90 D CA -2.604 51.330 54.000 -0.110 0.000 0.910 90 D CB 0.518 41.285 40.800 -0.055 0.000 1.021 90 D HN -0.137 nan 8.370 nan 0.000 0.499 91 P HA 0.050 nan 4.420 nan 0.000 0.267 91 P C -0.775 176.438 177.300 -0.146 0.000 1.209 91 P CA -0.014 62.861 63.100 -0.376 0.000 0.763 91 P CB 0.714 31.726 31.700 -1.147 0.000 0.816 92 Q N 1.426 121.184 119.800 -0.071 0.000 2.372 92 Q HA 0.253 4.593 4.340 -0.000 0.000 0.259 92 Q C 0.517 176.455 176.000 -0.103 0.000 0.993 92 Q CA -0.420 55.289 55.803 -0.158 0.000 0.854 92 Q CB 0.830 29.236 28.738 -0.553 0.000 1.231 92 Q HN 0.436 nan 8.270 nan 0.000 0.462 93 T N 0.123 114.746 114.554 0.115 0.000 3.327 93 T HA 0.407 4.757 4.350 -0.000 0.000 0.241 93 T C -0.172 174.712 174.700 0.306 0.000 0.907 93 T CA -0.309 61.897 62.100 0.176 0.000 0.931 93 T CB -0.956 68.025 68.868 0.189 0.000 1.112 93 T HN 0.475 nan 8.240 nan 0.000 0.589 94 F N -1.545 118.518 119.950 0.189 0.000 2.858 94 F HA 0.724 5.251 4.527 -0.000 0.000 0.319 94 F C -1.880 173.999 175.800 0.132 0.000 1.166 94 F CA -2.149 55.869 58.000 0.030 0.000 0.899 94 F CB 0.848 39.726 39.000 -0.203 0.000 1.332 94 F HN 0.135 nan 8.300 nan 0.000 0.461 95 Y N -1.738 118.473 120.300 -0.148 0.000 2.750 95 Y HA 0.725 5.275 4.550 -0.000 0.000 0.335 95 Y C -2.396 173.326 175.900 -0.297 0.000 1.252 95 Y CA -2.380 55.546 58.100 -0.290 0.000 1.064 95 Y CB 0.661 38.968 38.460 -0.255 0.000 1.321 95 Y HN 0.640 nan 8.280 nan 0.000 0.451 96 Y N 1.279 121.716 120.300 0.229 0.000 2.328 96 Y HA 0.716 5.265 4.550 -0.000 0.000 0.337 96 Y C 0.322 176.330 175.900 0.179 0.000 1.008 96 Y CA -0.843 57.257 58.100 0.002 0.000 1.129 96 Y CB 1.719 40.053 38.460 -0.210 0.000 1.185 96 Y HN 0.862 nan 8.280 nan 0.000 0.476 97 A N 3.922 126.883 122.820 0.236 0.000 2.354 97 A HA 0.604 4.924 4.320 -0.000 0.000 0.281 97 A C -0.073 177.703 177.584 0.319 0.000 1.174 97 A CA -0.382 51.819 52.037 0.273 0.000 0.828 97 A CB -0.449 18.668 19.000 0.195 0.000 1.099 97 A HN 0.726 nan 8.150 nan 0.000 0.516 98 V N -0.678 119.422 119.914 0.310 0.000 3.158 98 V HA 0.982 5.102 4.120 -0.000 0.000 0.315 98 V C -0.006 176.250 176.094 0.271 0.000 1.148 98 V CA -0.535 61.936 62.300 0.285 0.000 1.042 98 V CB 1.736 33.705 31.823 0.243 0.000 1.101 98 V HN 1.620 nan 8.190 nan 0.000 0.448 99 A N 1.300 124.231 122.820 0.186 0.000 2.466 99 A HA 0.757 5.076 4.320 -0.000 0.000 0.291 99 A C -0.719 176.852 177.584 -0.022 0.000 1.234 99 A CA -0.483 51.566 52.037 0.020 0.000 0.752 99 A CB 0.862 19.907 19.000 0.074 0.000 1.153 99 A HN 1.148 nan 8.150 nan 0.000 0.458 100 V N 3.196 123.088 119.914 -0.036 0.000 2.546 100 V HA 0.551 4.671 4.120 -0.000 0.000 0.284 100 V C 0.503 176.588 176.094 -0.014 0.000 1.050 100 V CA -0.038 62.281 62.300 0.031 0.000 0.981 100 V CB 1.031 32.926 31.823 0.120 0.000 0.990 100 V HN 1.018 nan 8.190 nan 0.000 0.474 101 V N 2.042 121.965 119.914 0.015 0.000 3.160 101 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 101 V C -0.596 175.474 176.094 -0.041 0.000 1.181 101 V CA -1.274 60.997 62.300 -0.048 0.000 1.047 101 V CB 2.256 33.956 31.823 -0.205 0.000 1.068 101 V HN 0.629 nan 8.190 nan 0.000 0.441 102 K N 0.706 121.012 120.400 -0.157 0.000 2.090 102 K HA 0.407 4.727 4.320 -0.000 0.000 0.250 102 K C -0.378 176.079 176.600 -0.238 0.000 1.004 102 K CA -0.631 55.470 56.287 -0.310 0.000 0.919 102 K CB 1.086 33.393 32.500 -0.322 0.000 1.045 102 K HN 0.791 nan 8.250 nan 0.000 0.471 103 K N 1.848 122.101 120.400 -0.245 0.000 2.379 103 K HA -0.073 4.247 4.320 -0.000 0.000 0.284 103 K C -0.669 175.846 176.600 -0.142 0.000 1.044 103 K CA 0.467 56.656 56.287 -0.162 0.000 0.974 103 K CB 0.175 32.595 32.500 -0.133 0.000 0.962 103 K HN 0.489 nan 8.250 nan 0.000 0.474 104 D N 2.297 122.621 120.400 -0.126 0.000 2.746 104 D HA -0.133 4.507 4.640 -0.000 0.000 0.236 104 D C 0.414 176.665 176.300 -0.083 0.000 1.129 104 D CA 1.345 55.287 54.000 -0.097 0.000 0.691 104 D CB -1.251 39.508 40.800 -0.068 0.000 1.077 104 D HN 0.667 nan 8.370 nan 0.000 0.432 105 S N -1.019 114.605 115.700 -0.127 0.000 2.528 105 S HA 0.284 4.753 4.470 -0.000 0.000 0.219 105 S C 1.537 176.179 174.600 0.069 0.000 0.985 105 S CA 0.688 58.871 58.200 -0.028 0.000 0.914 105 S CB 0.788 63.972 63.200 -0.027 0.000 0.776 105 S HN 1.010 nan 8.310 nan 0.000 0.526 106 G N 1.726 110.490 108.800 -0.059 0.000 2.353 106 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.294 106 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.294 106 G C -0.345 174.660 174.900 0.175 0.000 1.077 106 G CA 0.191 45.308 45.100 0.028 0.000 1.098 106 G HN 1.297 nan 8.290 nan 0.000 0.511 107 F N -2.524 117.427 119.950 0.001 0.000 2.688 107 F HA 0.778 5.304 4.527 -0.000 0.000 0.308 107 F C -0.556 175.260 175.800 0.027 0.000 1.117 107 F CA -1.618 56.391 58.000 0.014 0.000 0.976 107 F CB 0.803 39.813 39.000 0.017 0.000 1.291 107 F HN 0.164 nan 8.300 nan 0.000 0.439 108 Q N 1.597 121.523 119.800 0.210 0.000 2.427 108 Q HA 0.394 4.734 4.340 -0.000 0.000 0.232 108 Q C 0.846 176.995 176.000 0.248 0.000 1.018 108 Q CA -0.984 54.898 55.803 0.132 0.000 0.965 108 Q CB 1.370 30.161 28.738 0.088 0.000 1.232 108 Q HN 1.014 nan 8.270 nan 0.000 0.510 109 M N 1.958 121.673 119.600 0.192 0.000 2.149 109 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 109 M C 1.029 177.464 176.300 0.225 0.000 1.064 109 M CA 1.742 57.183 55.300 0.235 0.000 1.102 109 M CB -0.386 32.322 32.600 0.180 0.000 1.369 109 M HN 0.606 nan 8.290 nan 0.000 0.408 110 N N -0.241 118.559 118.700 0.167 0.000 2.485 110 N HA -0.078 4.662 4.740 -0.000 0.000 0.199 110 N C -0.170 175.423 175.510 0.137 0.000 1.236 110 N CA 0.405 53.539 53.050 0.140 0.000 0.852 110 N CB -0.447 38.098 38.487 0.095 0.000 1.018 110 N HN 0.591 nan 8.380 nan 0.000 0.457 111 Q N -0.231 119.673 119.800 0.173 0.000 2.088 111 Q HA 0.249 4.588 4.340 -0.000 0.000 0.270 111 Q C 0.074 176.111 176.000 0.062 0.000 0.854 111 Q CA -0.307 55.565 55.803 0.116 0.000 1.104 111 Q CB 0.598 29.430 28.738 0.157 0.000 1.251 111 Q HN 0.018 nan 8.270 nan 0.000 0.436 112 L N 0.427 121.717 121.223 0.112 0.000 2.418 112 L HA 0.113 4.453 4.340 -0.000 0.000 0.218 112 L C 1.042 177.717 176.870 -0.325 0.000 1.125 112 L CA 1.025 55.916 54.840 0.084 0.000 0.835 112 L CB -0.426 41.917 42.059 0.474 0.000 0.953 112 L HN 0.263 nan 8.230 nan 0.000 0.454 113 R N 0.071 120.188 120.500 -0.638 0.000 2.486 113 R HA 0.196 4.536 4.340 -0.000 0.000 0.303 113 R C 1.168 177.120 176.300 -0.579 0.000 0.958 113 R CA 1.044 56.478 56.100 -1.110 0.000 1.077 113 R CB -0.108 29.766 30.300 -0.711 0.000 0.921 113 R HN 0.413 nan 8.270 nan 0.000 0.406 114 G N 2.952 111.438 108.800 -0.524 0.000 2.179 114 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 114 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 114 G C -0.189 174.635 174.900 -0.126 0.000 0.977 114 G CA 0.147 45.107 45.100 -0.233 0.000 0.641 114 G HN 0.506 nan 8.290 nan 0.000 0.533 115 K N 0.348 120.700 120.400 -0.079 0.000 2.090 115 K HA 0.520 4.840 4.320 -0.000 0.000 0.249 115 K C 0.465 177.140 176.600 0.124 0.000 0.995 115 K CA -0.489 55.761 56.287 -0.061 0.000 0.914 115 K CB 0.816 33.159 32.500 -0.262 0.000 1.057 115 K HN 0.251 nan 8.250 nan 0.000 0.462 116 K N 1.204 121.595 120.400 -0.016 0.000 2.234 116 K HA 0.205 4.524 4.320 -0.000 0.000 0.277 116 K C -0.133 176.364 176.600 -0.171 0.000 1.038 116 K CA -0.293 55.970 56.287 -0.039 0.000 0.888 116 K CB 1.066 33.552 32.500 -0.022 0.000 1.091 116 K HN 0.662 nan 8.250 nan 0.000 0.467 117 S N 0.833 116.328 115.700 -0.342 0.000 2.638 117 S HA 0.527 4.997 4.470 -0.000 0.000 0.298 117 S C -0.383 174.051 174.600 -0.277 0.000 1.111 117 S CA -0.892 57.024 58.200 -0.473 0.000 1.027 117 S CB 1.149 63.731 63.200 -1.029 0.000 1.064 117 S HN 0.586 nan 8.310 nan 0.000 0.525 118 c N 3.150 121.557 118.600 -0.321 0.000 2.344 118 c HA 0.572 5.142 4.570 -0.000 0.000 0.326 118 c C -0.163 173.853 174.090 -0.124 0.000 1.201 118 c CA -0.684 55.553 56.329 -0.155 0.000 1.410 118 c CB -0.882 41.517 42.510 -0.184 0.000 2.070 118 c HN 0.875 nan 8.230 nan 0.000 0.445 119 H N 1.120 120.309 119.070 0.197 0.000 2.533 119 H HA 0.269 4.824 4.556 -0.000 0.000 0.343 119 H C 1.140 176.555 175.328 0.146 0.000 1.160 119 H CA 0.030 56.238 56.048 0.266 0.000 1.218 119 H CB 1.783 31.752 29.762 0.344 0.000 1.566 119 H HN 0.676 nan 8.280 nan 0.000 0.522 120 T N -0.084 114.593 114.554 0.205 0.000 2.821 120 T HA 0.123 4.473 4.350 -0.000 0.000 0.267 120 T C 0.995 175.620 174.700 -0.124 0.000 1.046 120 T CA 0.674 62.744 62.100 -0.051 0.000 1.139 120 T CB 0.126 68.874 68.868 -0.201 0.000 0.871 120 T HN 0.795 nan 8.240 nan 0.000 0.454 121 G N 0.380 109.205 108.800 0.042 0.000 2.404 121 G HA2 0.429 4.388 3.960 -0.000 0.000 0.298 121 G HA3 0.429 4.388 3.960 -0.000 0.000 0.298 121 G C -1.719 173.186 174.900 0.008 0.000 1.577 121 G CA -0.863 44.254 45.100 0.028 0.000 0.847 121 G HN 0.465 nan 8.290 nan 0.000 0.598 122 L N 1.618 122.759 121.223 -0.137 0.000 2.462 122 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 122 L C 1.519 178.173 176.870 -0.360 0.000 1.166 122 L CA 2.297 56.818 54.840 -0.532 0.000 0.880 122 L CB 0.710 42.429 42.059 -0.567 0.000 1.142 122 L HN 2.302 nan 8.230 nan 0.000 0.473 123 G N 3.253 111.769 108.800 -0.473 0.000 2.159 123 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 123 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 123 G C 0.587 175.558 174.900 0.118 0.000 0.977 123 G CA 0.404 45.479 45.100 -0.042 0.000 0.652 123 G HN 0.674 nan 8.290 nan 0.000 0.531 124 R N 0.388 120.974 120.500 0.142 0.000 2.500 124 R HA 0.630 4.969 4.340 -0.000 0.000 0.277 124 R C 1.601 178.069 176.300 0.281 0.000 1.026 124 R CA -0.022 56.163 56.100 0.142 0.000 1.058 124 R CB 0.863 31.178 30.300 0.025 0.000 1.078 124 R HN 0.157 nan 8.270 nan 0.000 0.509 125 S N 1.544 117.425 115.700 0.301 0.000 2.523 125 S HA -0.281 4.189 4.470 -0.000 0.000 0.226 125 S C 1.937 176.707 174.600 0.283 0.000 1.062 125 S CA 1.781 60.172 58.200 0.317 0.000 1.207 125 S CB -0.427 62.912 63.200 0.233 0.000 1.151 125 S HN 0.797 nan 8.310 nan 0.000 0.408 126 A N 0.898 123.927 122.820 0.347 0.000 1.972 126 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 126 A C 2.219 180.019 177.584 0.360 0.000 1.169 126 A CA 1.835 54.091 52.037 0.366 0.000 0.635 126 A CB -1.209 18.098 19.000 0.512 0.000 0.810 126 A HN 0.591 nan 8.150 nan 0.000 0.446 127 G N -3.070 105.939 108.800 0.348 0.000 2.551 127 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 127 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 127 G C 1.243 176.425 174.900 0.470 0.000 1.137 127 G CA 0.914 46.248 45.100 0.390 0.000 0.798 127 G HN 0.640 nan 8.290 nan 0.000 0.536 128 W N -0.097 121.290 121.300 0.145 0.000 4.853 128 W HA 0.129 4.789 4.660 -0.000 0.000 0.186 128 W C 1.617 178.159 176.519 0.038 0.000 1.039 128 W CA 0.078 57.465 57.345 0.070 0.000 1.894 128 W CB -0.424 29.051 29.460 0.025 0.000 0.673 128 W HN 0.195 nan 8.180 nan 0.000 1.004 129 N N 1.123 119.978 118.700 0.259 0.000 2.104 129 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 129 N C 1.619 177.146 175.510 0.028 0.000 1.024 129 N CA 1.930 55.069 53.050 0.148 0.000 0.853 129 N CB -0.060 38.596 38.487 0.282 0.000 1.008 129 N HN -0.061 nan 8.380 nan 0.000 0.424 130 I N 1.325 121.938 120.570 0.073 0.000 2.162 130 I HA -0.105 4.065 4.170 -0.000 0.000 0.238 130 I C -0.665 175.417 176.117 -0.060 0.000 1.076 130 I CA 1.223 62.547 61.300 0.040 0.000 1.353 130 I CB -2.506 35.551 38.000 0.094 0.000 1.063 130 I HN 0.079 nan 8.210 nan 0.000 0.408 131 P HA -0.115 nan 4.420 nan 0.000 0.215 131 P C 1.958 179.043 177.300 -0.358 0.000 1.157 131 P CA 1.459 64.362 63.100 -0.329 0.000 0.863 131 P CB 0.003 31.134 31.700 -0.947 0.000 0.787 132 I N 0.105 120.375 120.570 -0.500 0.000 2.493 132 I HA -0.081 4.089 4.170 -0.000 0.000 0.254 132 I C 2.646 178.577 176.117 -0.310 0.000 1.160 132 I CA 1.504 62.465 61.300 -0.565 0.000 1.445 132 I CB -2.169 35.145 38.000 -1.144 0.000 1.086 132 I HN 0.020 nan 8.210 nan 0.000 0.433 133 G N 1.058 109.721 108.800 -0.227 0.000 2.402 133 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 133 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 133 G C 1.680 176.535 174.900 -0.075 0.000 1.162 133 G CA 0.134 45.157 45.100 -0.128 0.000 0.777 133 G HN 0.304 nan 8.290 nan 0.000 0.539 134 L N 0.340 121.515 121.223 -0.080 0.000 2.056 134 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 134 L C 2.382 179.216 176.870 -0.061 0.000 1.078 134 L CA 1.418 56.234 54.840 -0.041 0.000 0.749 134 L CB -0.485 41.569 42.059 -0.007 0.000 0.901 134 L HN 0.226 nan 8.230 nan 0.000 0.433 135 L N -1.506 119.631 121.223 -0.144 0.000 2.591 135 L HA -0.126 4.214 4.340 -0.000 0.000 0.228 135 L C 2.224 178.902 176.870 -0.320 0.000 1.133 135 L CA -0.085 54.595 54.840 -0.266 0.000 0.880 135 L CB -0.676 41.111 42.059 -0.454 0.000 1.033 135 L HN 0.182 nan 8.230 nan 0.000 0.450 136 Y N 0.972 121.093 120.300 -0.297 0.000 2.062 136 Y HA -0.440 4.110 4.550 -0.000 0.000 0.273 136 Y C 2.592 178.362 175.900 -0.215 0.000 1.206 136 Y CA 2.143 60.091 58.100 -0.253 0.000 1.125 136 Y CB -0.472 37.884 38.460 -0.174 0.000 0.951 136 Y HN 0.198 nan 8.280 nan 0.000 0.501 137 c N 0.085 118.613 118.600 -0.119 0.000 2.448 137 c HA -0.095 4.475 4.570 -0.000 0.000 0.280 137 c C 2.136 176.112 174.090 -0.190 0.000 1.398 137 c CA 0.851 57.089 56.329 -0.151 0.000 1.774 137 c CB -1.067 41.435 42.510 -0.013 0.000 1.888 137 c HN 0.565 nan 8.230 nan 0.000 0.519 138 D N 0.946 121.212 120.400 -0.224 0.000 2.269 138 D HA 0.040 4.680 4.640 -0.000 0.000 0.208 138 D C 0.758 176.917 176.300 -0.235 0.000 0.963 138 D CA 0.494 54.392 54.000 -0.170 0.000 0.864 138 D CB -0.210 40.492 40.800 -0.163 0.000 0.936 138 D HN 0.453 nan 8.370 nan 0.000 0.505 139 L N 1.786 122.728 121.223 -0.469 0.000 2.461 139 L HA 0.205 4.544 4.340 -0.000 0.000 0.272 139 L C -2.006 174.756 176.870 -0.181 0.000 1.197 139 L CA -1.600 53.007 54.840 -0.387 0.000 0.836 139 L CB 0.072 41.825 42.059 -0.511 0.000 1.105 139 L HN -0.147 nan 8.230 nan 0.000 0.477 140 P HA 0.226 nan 4.420 nan 0.000 0.282 140 P C -0.925 176.334 177.300 -0.068 0.000 1.249 140 P CA -0.668 62.407 63.100 -0.041 0.000 0.806 140 P CB 0.743 32.450 31.700 0.012 0.000 0.984 141 E N 2.394 122.559 120.200 -0.058 0.000 2.398 141 E HA 0.192 4.541 4.350 -0.000 0.000 0.263 141 E C -1.569 175.021 176.600 -0.016 0.000 1.046 141 E CA -1.112 55.260 56.400 -0.047 0.000 0.908 141 E CB -0.152 29.529 29.700 -0.032 0.000 0.963 141 E HN 0.450 nan 8.360 nan 0.000 0.431 142 P HA 0.194 nan 4.420 nan 0.000 0.288 142 P C -0.773 176.509 177.300 -0.030 0.000 1.267 142 P CA -0.417 62.676 63.100 -0.012 0.000 0.815 142 P CB 1.006 32.714 31.700 0.013 0.000 0.989 143 R N 1.487 121.949 120.500 -0.062 0.000 2.404 143 R HA 0.193 4.533 4.340 -0.000 0.000 0.236 143 R C 0.356 176.658 176.300 0.004 0.000 1.044 143 R CA 0.169 56.210 56.100 -0.098 0.000 1.133 143 R CB -0.039 30.081 30.300 -0.299 0.000 1.142 143 R HN 0.373 nan 8.270 nan 0.000 0.512 144 K N 1.698 122.118 120.400 0.033 0.000 2.565 144 K HA 0.265 4.585 4.320 -0.000 0.000 0.249 144 K C -2.511 174.132 176.600 0.072 0.000 0.958 144 K CA -1.678 54.645 56.287 0.062 0.000 0.806 144 K CB 2.491 35.036 32.500 0.075 0.000 1.194 144 K HN -0.067 nan 8.250 nan 0.000 0.434 145 P HA 0.015 nan 4.420 nan 0.000 0.271 145 P C 0.537 177.819 177.300 -0.030 0.000 1.218 145 P CA -0.519 62.609 63.100 0.047 0.000 0.780 145 P CB 0.897 32.657 31.700 0.100 0.000 0.901 146 L N 2.706 123.924 121.223 -0.007 0.000 2.131 146 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 146 L C 2.076 178.931 176.870 -0.025 0.000 1.092 146 L CA 1.958 56.820 54.840 0.037 0.000 0.759 146 L CB -0.957 41.211 42.059 0.182 0.000 0.903 146 L HN 0.344 nan 8.230 nan 0.000 0.435 147 E N -0.504 119.537 120.200 -0.265 0.000 2.110 147 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 147 E C 2.126 178.473 176.600 -0.422 0.000 0.988 147 E CA 1.303 57.406 56.400 -0.495 0.000 0.804 147 E CB -0.134 28.755 29.700 -1.352 0.000 0.745 147 E HN 0.302 nan 8.360 nan 0.000 0.458 148 K N 0.508 120.671 120.400 -0.395 0.000 2.057 148 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 148 K C 1.871 178.509 176.600 0.063 0.000 1.050 148 K CA 1.333 57.645 56.287 0.041 0.000 0.935 148 K CB -0.366 32.248 32.500 0.190 0.000 0.715 148 K HN 0.124 nan 8.250 nan 0.000 0.439 149 A N -0.079 122.744 122.820 0.005 0.000 1.898 149 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 149 A C 2.244 179.843 177.584 0.025 0.000 1.181 149 A CA 1.734 53.766 52.037 -0.009 0.000 0.620 149 A CB -0.658 18.281 19.000 -0.101 0.000 0.819 149 A HN 0.121 nan 8.150 nan 0.000 0.442 150 V N -0.199 119.740 119.914 0.042 0.000 2.515 150 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 150 V C 2.971 179.261 176.094 0.327 0.000 1.058 150 V CA 1.682 64.067 62.300 0.142 0.000 1.064 150 V CB -1.139 30.802 31.823 0.196 0.000 0.675 150 V HN 0.600 nan 8.190 nan 0.000 0.461 151 A N 0.629 123.600 122.820 0.252 0.000 1.898 151 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 151 A C 2.024 179.753 177.584 0.242 0.000 1.181 151 A CA 1.845 54.049 52.037 0.279 0.000 0.620 151 A CB -0.532 18.620 19.000 0.253 0.000 0.819 151 A HN 0.578 nan 8.150 nan 0.000 0.442 152 N N -1.380 117.430 118.700 0.182 0.000 2.409 152 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 152 N C 1.262 176.842 175.510 0.117 0.000 1.032 152 N CA 0.829 53.959 53.050 0.133 0.000 0.898 152 N CB -0.409 38.137 38.487 0.099 0.000 0.971 152 N HN 0.541 nan 8.380 nan 0.000 0.441 153 F N 0.817 120.733 119.950 -0.057 0.000 2.098 153 F HA 0.106 4.633 4.527 -0.000 0.000 0.294 153 F C 0.564 176.240 175.800 -0.206 0.000 1.107 153 F CA 0.628 58.501 58.000 -0.211 0.000 1.234 153 F CB -0.182 38.574 39.000 -0.407 0.000 1.002 153 F HN -0.258 nan 8.300 nan 0.000 0.472 154 F N 0.181 120.209 119.950 0.129 0.000 2.368 154 F HA 0.221 4.747 4.527 -0.000 0.000 0.308 154 F C 1.370 177.177 175.800 0.012 0.000 1.198 154 F CA -0.318 57.700 58.000 0.031 0.000 1.130 154 F CB 0.429 39.550 39.000 0.201 0.000 1.300 154 F HN -0.110 nan 8.300 nan 0.000 0.537 155 S N -0.098 115.737 115.700 0.224 0.000 2.489 155 S HA 0.604 5.074 4.470 -0.000 0.000 0.237 155 S C -0.041 174.634 174.600 0.125 0.000 1.220 155 S CA -0.070 58.200 58.200 0.116 0.000 1.231 155 S CB -0.537 62.687 63.200 0.040 0.000 0.900 155 S HN 1.363 nan 8.310 nan 0.000 0.492 156 G N 0.634 109.541 108.800 0.178 0.000 2.885 156 G HA2 0.336 4.296 3.960 -0.000 0.000 0.685 156 G HA3 0.336 4.296 3.960 -0.000 0.000 0.685 156 G C -0.591 174.394 174.900 0.142 0.000 1.216 156 G CA -0.397 44.793 45.100 0.151 0.000 0.790 156 G HN 1.658 nan 8.290 nan 0.000 0.631 157 S N -1.142 114.654 115.700 0.161 0.000 2.703 157 S HA 0.778 5.248 4.470 -0.000 0.000 0.273 157 S C -0.790 173.934 174.600 0.207 0.000 1.178 157 S CA -0.279 58.010 58.200 0.149 0.000 0.838 157 S CB 1.770 65.058 63.200 0.147 0.000 1.178 157 S HN 2.404 nan 8.310 nan 0.000 0.494 158 c N 1.550 120.300 118.600 0.251 0.000 2.344 158 c HA 0.862 5.432 4.570 -0.000 0.000 0.326 158 c C -0.004 174.294 174.090 0.347 0.000 1.201 158 c CA 0.374 56.872 56.329 0.282 0.000 1.410 158 c CB -0.405 42.293 42.510 0.314 0.000 2.070 158 c HN 1.263 nan 8.230 nan 0.000 0.445 159 A N 7.895 130.874 122.820 0.265 0.000 2.802 159 A HA 0.649 4.968 4.320 -0.000 0.000 0.344 159 A C -2.734 174.929 177.584 0.131 0.000 1.215 159 A CA -1.156 50.991 52.037 0.183 0.000 0.821 159 A CB 0.093 19.113 19.000 0.033 0.000 1.099 159 A HN 0.709 nan 8.150 nan 0.000 0.479 160 P HA 0.167 nan 4.420 nan 0.000 0.264 160 P C 0.516 177.925 177.300 0.180 0.000 1.179 160 P CA 0.509 63.754 63.100 0.241 0.000 0.763 160 P CB 0.224 32.172 31.700 0.414 0.000 0.806 161 c N 0.442 119.142 118.600 0.167 0.000 5.319 161 c HA -0.119 4.450 4.570 -0.000 0.000 0.239 161 c C 1.189 175.312 174.090 0.055 0.000 1.472 161 c CA 0.286 56.692 56.329 0.129 0.000 1.403 161 c CB -2.577 40.068 42.510 0.225 0.000 2.126 161 c HN 0.806 nan 8.230 nan 0.000 0.613 162 A N 0.502 123.344 122.820 0.036 0.000 2.332 162 A HA 0.524 4.844 4.320 -0.000 0.000 0.258 162 A C -0.018 177.629 177.584 0.105 0.000 1.087 162 A CA 0.613 52.670 52.037 0.035 0.000 0.802 162 A CB 0.213 19.219 19.000 0.009 0.000 1.042 162 A HN 0.475 nan 8.150 nan 0.000 0.489 163 D N 0.643 121.152 120.400 0.182 0.000 2.316 163 D HA 0.414 5.054 4.640 -0.000 0.000 0.245 163 D C 1.177 177.541 176.300 0.107 0.000 1.171 163 D CA 0.739 54.809 54.000 0.118 0.000 0.856 163 D CB 0.961 41.803 40.800 0.071 0.000 1.090 163 D HN 0.437 nan 8.370 nan 0.000 0.476 164 G N 2.131 110.965 108.800 0.056 0.000 2.712 164 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.212 164 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.212 164 G C 1.328 176.221 174.900 -0.011 0.000 1.142 164 G CA 0.879 46.010 45.100 0.051 0.000 0.789 164 G HN 0.586 nan 8.290 nan 0.000 0.535 165 T N -2.385 112.130 114.554 -0.065 0.000 2.978 165 T HA 0.034 4.384 4.350 -0.000 0.000 0.262 165 T C 1.616 176.207 174.700 -0.181 0.000 1.063 165 T CA 1.264 63.309 62.100 -0.093 0.000 1.140 165 T CB 0.143 68.962 68.868 -0.081 0.000 0.886 165 T HN 0.028 nan 8.240 nan 0.000 0.470 166 D N 0.657 120.844 120.400 -0.356 0.000 2.259 166 D HA 0.193 4.833 4.640 -0.000 0.000 0.216 166 D C -0.328 175.483 176.300 -0.815 0.000 0.961 166 D CA 0.528 54.100 54.000 -0.713 0.000 0.878 166 D CB 0.090 40.177 40.800 -1.188 0.000 1.009 166 D HN 0.497 nan 8.370 nan 0.000 0.490 167 F N -0.489 119.488 119.950 0.044 0.000 2.531 167 F HA 0.367 4.894 4.527 -0.000 0.000 0.333 167 F C -1.927 173.914 175.800 0.068 0.000 1.292 167 F CA -2.237 55.801 58.000 0.064 0.000 1.184 167 F CB 1.491 40.535 39.000 0.074 0.000 1.426 167 F HN -0.188 nan 8.300 nan 0.000 0.559 168 P HA -0.198 nan 4.420 nan 0.000 0.216 168 P C 1.209 178.593 177.300 0.139 0.000 1.150 168 P CA 1.680 64.844 63.100 0.106 0.000 0.843 168 P CB 0.235 31.974 31.700 0.065 0.000 0.787 169 Q N -0.967 118.936 119.800 0.170 0.000 2.230 169 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 169 Q C 1.904 178.024 176.000 0.201 0.000 0.963 169 Q CA 0.774 56.681 55.803 0.174 0.000 0.866 169 Q CB -0.660 28.187 28.738 0.181 0.000 0.931 169 Q HN 0.274 nan 8.270 nan 0.000 0.452 170 L N -0.571 120.789 121.223 0.229 0.000 2.549 170 L HA -0.100 4.240 4.340 -0.000 0.000 0.229 170 L C 0.757 177.746 176.870 0.198 0.000 1.158 170 L CA 0.232 55.209 54.840 0.229 0.000 0.842 170 L CB 0.008 42.198 42.059 0.218 0.000 0.952 170 L HN 0.387 nan 8.230 nan 0.000 0.452 171 c N -1.983 116.720 118.600 0.172 0.000 3.255 171 c HA 0.072 4.641 4.570 -0.000 0.000 0.282 171 c C 2.196 176.364 174.090 0.131 0.000 1.441 171 c CA -0.656 55.762 56.329 0.147 0.000 1.785 171 c CB -0.189 42.392 42.510 0.117 0.000 2.583 171 c HN 0.486 nan 8.230 nan 0.000 0.615 172 Q N 0.870 120.752 119.800 0.136 0.000 2.135 172 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 172 Q C 1.556 177.629 176.000 0.123 0.000 0.981 172 Q CA 1.495 57.367 55.803 0.115 0.000 0.856 172 Q CB 0.089 28.895 28.738 0.114 0.000 0.902 172 Q HN 0.490 nan 8.270 nan 0.000 0.425 173 L N -0.513 120.808 121.223 0.162 0.000 2.446 173 L HA 0.049 4.389 4.340 -0.000 0.000 0.219 173 L C 0.831 177.853 176.870 0.253 0.000 1.116 173 L CA 0.460 55.435 54.840 0.225 0.000 0.844 173 L CB 0.358 42.561 42.059 0.241 0.000 0.970 173 L HN 0.462 nan 8.230 nan 0.000 0.457 174 c N -3.414 115.292 118.600 0.176 0.000 3.452 174 c HA 0.500 5.070 4.570 -0.000 0.000 0.251 174 c C -2.642 171.488 174.090 0.068 0.000 1.160 174 c CA -2.382 53.994 56.329 0.078 0.000 1.328 174 c CB -0.288 42.317 42.510 0.158 0.000 1.819 174 c HN 0.042 nan 8.230 nan 0.000 0.543 175 P HA 0.214 nan 4.420 nan 0.000 0.259 175 P C 1.348 178.670 177.300 0.037 0.000 1.155 175 P CA 2.972 66.095 63.100 0.039 0.000 0.759 175 P CB 0.097 31.808 31.700 0.018 0.000 0.753 176 G N 2.679 111.507 108.800 0.047 0.000 2.241 176 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.244 176 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.244 176 G C 0.494 175.429 174.900 0.059 0.000 0.998 176 G CA -0.199 44.925 45.100 0.040 0.000 0.621 176 G HN 0.694 nan 8.290 nan 0.000 0.519 177 c N 0.907 119.558 118.600 0.085 0.000 4.056 177 c HA 0.029 4.599 4.570 -0.000 0.000 0.302 177 c C 1.810 175.966 174.090 0.110 0.000 1.356 177 c CA 0.372 56.772 56.329 0.118 0.000 2.074 177 c CB -2.148 40.432 42.510 0.116 0.000 1.328 177 c HN 2.043 nan 8.230 nan 0.000 0.684 178 G N -0.069 108.785 108.800 0.089 0.000 2.265 178 G HA2 0.219 4.178 3.960 -0.000 0.000 0.240 178 G HA3 0.219 4.178 3.960 -0.000 0.000 0.240 178 G C 0.623 175.563 174.900 0.067 0.000 1.270 178 G CA 0.455 45.584 45.100 0.049 0.000 0.901 178 G HN 1.051 nan 8.290 nan 0.000 0.507 179 c N 3.579 122.178 118.600 -0.002 0.000 2.293 179 c HA 0.645 5.215 4.570 -0.000 0.000 0.380 179 c C 1.095 174.925 174.090 -0.433 0.000 1.343 179 c CA 0.031 56.351 56.329 -0.015 0.000 1.754 179 c CB -2.809 39.753 42.510 0.086 0.000 2.265 179 c HN 0.949 nan 8.230 nan 0.000 0.579 180 S N -1.607 113.619 115.700 -0.791 0.000 2.661 180 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 180 S C 0.595 174.736 174.600 -0.765 0.000 1.162 180 S CA 0.397 58.020 58.200 -0.963 0.000 0.817 180 S CB 0.654 63.636 63.200 -0.364 0.000 1.141 180 S HN 0.424 nan 8.310 nan 0.000 0.477 181 T N -0.012 114.356 114.554 -0.311 0.000 3.155 181 T HA 0.101 4.451 4.350 -0.000 0.000 0.264 181 T C 1.632 176.453 174.700 0.202 0.000 1.160 181 T CA 0.743 62.913 62.100 0.117 0.000 1.075 181 T CB -0.868 68.168 68.868 0.280 0.000 0.921 181 T HN 0.516 nan 8.240 nan 0.000 0.533 182 L N 0.445 121.714 121.223 0.077 0.000 2.201 182 L HA 0.082 4.422 4.340 -0.000 0.000 0.212 182 L C 1.372 178.285 176.870 0.072 0.000 1.105 182 L CA 0.497 55.385 54.840 0.080 0.000 0.775 182 L CB -0.595 41.449 42.059 -0.025 0.000 0.913 182 L HN 0.304 nan 8.230 nan 0.000 0.440 183 N N 0.998 119.736 118.700 0.063 0.000 2.406 183 N HA -0.006 4.734 4.740 -0.000 0.000 0.251 183 N C 1.031 176.644 175.510 0.171 0.000 1.069 183 N CA -0.084 53.024 53.050 0.098 0.000 0.947 183 N CB 1.121 39.699 38.487 0.151 0.000 1.111 183 N HN 0.225 nan 8.380 nan 0.000 0.497 184 Q N 2.860 122.708 119.800 0.080 0.000 2.291 184 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 184 Q C -0.062 176.164 176.000 0.376 0.000 0.976 184 Q CA 1.353 57.239 55.803 0.139 0.000 0.875 184 Q CB -0.188 28.556 28.738 0.009 0.000 0.927 184 Q HN 0.561 nan 8.270 nan 0.000 0.450 185 Y N -0.251 120.145 120.300 0.160 0.000 2.571 185 Y HA 0.296 4.845 4.550 -0.000 0.000 0.275 185 Y C -0.218 175.793 175.900 0.186 0.000 1.179 185 Y CA -1.993 56.195 58.100 0.147 0.000 1.242 185 Y CB -0.392 38.139 38.460 0.118 0.000 1.126 185 Y HN 0.115 nan 8.280 nan 0.000 0.524 186 F N 0.812 120.900 119.950 0.229 0.000 2.384 186 F HA 0.586 5.113 4.527 -0.000 0.000 0.338 186 F C 0.878 176.754 175.800 0.126 0.000 1.103 186 F CA 0.565 58.660 58.000 0.159 0.000 1.157 186 F CB 0.652 39.730 39.000 0.130 0.000 1.167 186 F HN 0.272 nan 8.300 nan 0.000 0.529 187 G N 4.371 112.607 108.800 -0.940 0.000 2.760 187 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.246 187 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.246 187 G C -0.221 174.533 174.900 -0.243 0.000 1.359 187 G CA -0.010 44.671 45.100 -0.700 0.000 0.861 187 G HN 0.759 nan 8.290 nan 0.000 0.541 188 Y N 1.068 121.298 120.300 -0.117 0.000 2.114 188 Y HA -0.086 4.464 4.550 -0.000 0.000 0.284 188 Y C 3.406 179.299 175.900 -0.012 0.000 1.143 188 Y CA 2.791 60.852 58.100 -0.066 0.000 1.135 188 Y CB -0.787 37.596 38.460 -0.127 0.000 0.980 188 Y HN 0.838 nan 8.280 nan 0.000 0.499 189 S N -0.994 114.809 115.700 0.173 0.000 2.522 189 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 189 S C 2.150 176.861 174.600 0.185 0.000 0.986 189 S CA 0.624 58.914 58.200 0.149 0.000 0.929 189 S CB -0.708 62.541 63.200 0.083 0.000 0.769 189 S HN 0.416 nan 8.310 nan 0.000 0.529 190 G N 1.416 110.310 108.800 0.156 0.000 2.408 190 G HA2 0.255 4.215 3.960 -0.000 0.000 0.213 190 G HA3 0.255 4.215 3.960 -0.000 0.000 0.213 190 G C 1.614 176.581 174.900 0.111 0.000 1.177 190 G CA 0.359 45.578 45.100 0.199 0.000 0.802 190 G HN 0.679 nan 8.290 nan 0.000 0.533 191 A N 0.216 123.082 122.820 0.075 0.000 1.972 191 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 191 A C 2.097 179.658 177.584 -0.038 0.000 1.169 191 A CA 1.350 53.393 52.037 0.010 0.000 0.635 191 A CB -0.472 18.569 19.000 0.069 0.000 0.810 191 A HN 0.362 nan 8.150 nan 0.000 0.446 192 F N 0.557 120.457 119.950 -0.083 0.000 2.128 192 F HA -0.061 4.466 4.527 -0.000 0.000 0.295 192 F C 2.160 177.886 175.800 -0.125 0.000 1.100 192 F CA 2.005 59.939 58.000 -0.110 0.000 1.260 192 F CB -0.189 38.745 39.000 -0.110 0.000 1.009 192 F HN 0.181 nan 8.300 nan 0.000 0.476 193 K N -0.297 120.055 120.400 -0.079 0.000 2.103 193 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 193 K C 2.437 178.811 176.600 -0.377 0.000 1.048 193 K CA 1.610 57.820 56.287 -0.128 0.000 0.930 193 K CB -0.816 31.746 32.500 0.103 0.000 0.716 193 K HN 0.501 nan 8.250 nan 0.000 0.444 194 c N 0.713 118.893 118.600 -0.700 0.000 2.413 194 c HA -0.100 4.469 4.570 -0.000 0.000 0.277 194 c C 2.497 176.288 174.090 -0.498 0.000 1.265 194 c CA 0.898 56.600 56.329 -1.045 0.000 1.752 194 c CB -0.856 41.043 42.510 -1.019 0.000 1.998 194 c HN 0.644 nan 8.230 nan 0.000 0.489 195 L N 1.299 122.270 121.223 -0.419 0.000 2.102 195 L HA 0.069 4.409 4.340 -0.000 0.000 0.202 195 L C 2.578 179.281 176.870 -0.278 0.000 1.076 195 L CA 2.266 56.919 54.840 -0.311 0.000 0.761 195 L CB -1.050 40.829 42.059 -0.299 0.000 0.921 195 L HN 0.375 nan 8.230 nan 0.000 0.444 196 K N -0.570 119.579 120.400 -0.419 0.000 2.026 196 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 196 K C 1.334 177.860 176.600 -0.123 0.000 1.048 196 K CA 1.947 58.081 56.287 -0.254 0.000 0.929 196 K CB -0.209 32.060 32.500 -0.384 0.000 0.713 196 K HN 0.314 nan 8.250 nan 0.000 0.439 197 D N -0.758 119.573 120.400 -0.116 0.000 2.378 197 D HA 0.017 4.657 4.640 -0.000 0.000 0.227 197 D C 0.949 177.235 176.300 -0.024 0.000 1.012 197 D CA 1.138 55.122 54.000 -0.026 0.000 0.905 197 D CB 0.346 41.180 40.800 0.056 0.000 0.895 197 D HN 0.606 nan 8.370 nan 0.000 0.532 198 G N -0.064 108.694 108.800 -0.069 0.000 2.175 198 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 198 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 198 G C 1.270 176.151 174.900 -0.031 0.000 0.982 198 G CA 0.577 45.647 45.100 -0.050 0.000 0.641 198 G HN 0.492 nan 8.290 nan 0.000 0.527 199 A N -0.229 122.572 122.820 -0.032 0.000 1.930 199 A HA 0.557 4.877 4.320 -0.000 0.000 0.217 199 A C 1.704 179.271 177.584 -0.028 0.000 1.175 199 A CA 2.278 54.323 52.037 0.014 0.000 0.627 199 A CB -0.185 18.880 19.000 0.108 0.000 0.815 199 A HN 1.927 nan 8.150 nan 0.000 0.443 200 G N -2.177 106.564 108.800 -0.098 0.000 2.630 200 G HA2 0.467 4.427 3.960 -0.000 0.000 0.296 200 G HA3 0.467 4.427 3.960 -0.000 0.000 0.296 200 G C -0.590 174.259 174.900 -0.085 0.000 1.285 200 G CA -0.094 44.947 45.100 -0.098 0.000 0.958 200 G HN 0.003 nan 8.290 nan 0.000 0.479 201 D N -1.130 119.234 120.400 -0.059 0.000 2.346 201 D HA 0.070 4.710 4.640 -0.000 0.000 0.206 201 D C 0.431 176.788 176.300 0.096 0.000 1.001 201 D CA 0.700 54.728 54.000 0.047 0.000 0.871 201 D CB 1.503 42.323 40.800 0.033 0.000 0.943 201 D HN 0.139 nan 8.370 nan 0.000 0.518 202 V N 0.025 119.892 119.914 -0.079 0.000 2.888 202 V HA 0.664 4.784 4.120 -0.000 0.000 0.309 202 V C -1.800 174.054 176.094 -0.400 0.000 1.114 202 V CA -0.830 61.336 62.300 -0.223 0.000 0.940 202 V CB 2.138 33.789 31.823 -0.286 0.000 1.021 202 V HN 0.004 nan 8.190 nan 0.000 0.426 203 A N 5.765 128.348 122.820 -0.395 0.000 2.360 203 A HA 0.752 5.072 4.320 -0.000 0.000 0.309 203 A C -1.027 176.395 177.584 -0.269 0.000 1.311 203 A CA -0.340 51.529 52.037 -0.279 0.000 0.805 203 A CB 0.259 19.198 19.000 -0.102 0.000 1.144 203 A HN 0.729 nan 8.150 nan 0.000 0.486 204 F N 3.184 123.128 119.950 -0.011 0.000 2.509 204 F HA 0.379 4.905 4.527 -0.000 0.000 0.350 204 F C 0.914 176.805 175.800 0.151 0.000 1.220 204 F CA 0.181 58.227 58.000 0.077 0.000 1.151 204 F CB 0.313 39.353 39.000 0.066 0.000 1.379 204 F HN 0.473 nan 8.300 nan 0.000 0.610 205 V N 0.191 120.277 119.914 0.288 0.000 3.165 205 V HA 0.646 4.766 4.120 -0.000 0.000 0.307 205 V C -0.363 175.875 176.094 0.241 0.000 1.281 205 V CA -1.403 61.083 62.300 0.309 0.000 1.056 205 V CB 1.663 33.608 31.823 0.203 0.000 1.178 205 V HN 0.435 nan 8.190 nan 0.000 0.475 206 K N -0.661 119.741 120.400 0.003 0.000 2.132 206 K HA 0.420 4.739 4.320 -0.000 0.000 0.241 206 K C 1.001 177.486 176.600 -0.192 0.000 1.000 206 K CA 0.265 56.468 56.287 -0.140 0.000 0.911 206 K CB 0.918 32.993 32.500 -0.709 0.000 1.093 206 K HN 0.946 nan 8.250 nan 0.000 0.460 207 H N -1.335 117.636 119.070 -0.165 0.000 2.489 207 H HA -0.072 4.484 4.556 -0.000 0.000 0.293 207 H C 1.309 176.468 175.328 -0.283 0.000 1.066 207 H CA 1.519 57.401 56.048 -0.277 0.000 1.305 207 H CB -0.004 29.391 29.762 -0.612 0.000 1.386 207 H HN 0.635 nan 8.280 nan 0.000 0.551 208 S N -1.031 114.195 115.700 -0.790 0.000 2.535 208 S HA 0.008 4.477 4.470 -0.000 0.000 0.214 208 S C 1.618 176.042 174.600 -0.293 0.000 0.980 208 S CA 0.177 58.093 58.200 -0.472 0.000 0.907 208 S CB -0.295 62.486 63.200 -0.698 0.000 0.790 208 S HN 0.421 nan 8.310 nan 0.000 0.510 209 T N 3.344 117.649 114.554 -0.415 0.000 2.624 209 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 209 T C 1.537 175.865 174.700 -0.621 0.000 1.041 209 T CA 1.915 63.750 62.100 -0.442 0.000 1.159 209 T CB -0.592 68.080 68.868 -0.326 0.000 0.863 209 T HN 0.520 nan 8.240 nan 0.000 0.434 210 I N -0.057 120.089 120.570 -0.706 0.000 2.394 210 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 210 I C 1.579 177.231 176.117 -0.776 0.000 1.136 210 I CA 1.382 62.022 61.300 -1.101 0.000 1.425 210 I CB -0.113 37.354 38.000 -0.888 0.000 1.079 210 I HN 0.177 nan 8.210 nan 0.000 0.425 211 F N 1.075 120.793 119.950 -0.386 0.000 2.407 211 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 211 F C 2.313 177.961 175.800 -0.254 0.000 1.097 211 F CA 0.820 58.668 58.000 -0.252 0.000 1.422 211 F CB -0.301 38.597 39.000 -0.170 0.000 1.067 211 F HN 0.092 nan 8.300 nan 0.000 0.539 212 E N -0.141 119.962 120.200 -0.161 0.000 2.230 212 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 212 E C 1.179 177.662 176.600 -0.194 0.000 0.987 212 E CA 0.805 57.100 56.400 -0.175 0.000 0.841 212 E CB -0.171 29.400 29.700 -0.216 0.000 0.783 212 E HN 0.488 nan 8.360 nan 0.000 0.481 213 N N -0.277 118.232 118.700 -0.319 0.000 2.368 213 N HA 0.127 4.867 4.740 -0.000 0.000 0.178 213 N C -0.287 175.129 175.510 -0.157 0.000 1.076 213 N CA 0.270 53.168 53.050 -0.253 0.000 0.889 213 N CB 0.777 39.034 38.487 -0.383 0.000 1.040 213 N HN -0.072 nan 8.380 nan 0.000 0.463 214 L N 0.588 121.684 121.223 -0.213 0.000 2.366 214 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 214 L C 0.710 177.533 176.870 -0.078 0.000 1.010 214 L CA -0.590 54.184 54.840 -0.111 0.000 0.879 214 L CB 1.548 43.534 42.059 -0.121 0.000 1.228 214 L HN 0.017 nan 8.230 nan 0.000 0.439 215 A N 3.092 125.891 122.820 -0.035 0.000 1.908 215 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 215 A C 0.784 178.370 177.584 0.004 0.000 1.181 215 A CA 1.275 53.305 52.037 -0.011 0.000 0.627 215 A CB -0.517 18.479 19.000 -0.006 0.000 0.818 215 A HN 0.776 nan 8.150 nan 0.000 0.445 216 N N -0.968 117.735 118.700 0.005 0.000 2.455 216 N HA 0.315 5.055 4.740 -0.000 0.000 0.280 216 N C 0.530 176.049 175.510 0.015 0.000 1.055 216 N CA -0.247 52.812 53.050 0.015 0.000 0.961 216 N CB 1.362 39.861 38.487 0.019 0.000 1.121 216 N HN 0.333 nan 8.380 nan 0.000 0.476 217 K N 2.233 122.647 120.400 0.024 0.000 2.097 217 K HA -0.166 4.153 4.320 -0.000 0.000 0.206 217 K C 1.764 178.381 176.600 0.029 0.000 1.049 217 K CA 1.194 57.497 56.287 0.026 0.000 0.933 217 K CB -0.095 32.429 32.500 0.039 0.000 0.717 217 K HN 0.685 nan 8.250 nan 0.000 0.442 218 A N 1.543 124.380 122.820 0.029 0.000 1.948 218 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 218 A C 1.544 179.156 177.584 0.048 0.000 1.177 218 A CA 2.227 54.282 52.037 0.031 0.000 0.636 218 A CB -0.591 18.423 19.000 0.024 0.000 0.815 218 A HN 0.422 nan 8.150 nan 0.000 0.449 219 D N -0.802 119.636 120.400 0.062 0.000 2.123 219 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 219 D C 2.162 178.582 176.300 0.201 0.000 0.976 219 D CA 1.020 55.090 54.000 0.118 0.000 0.831 219 D CB -0.335 40.529 40.800 0.106 0.000 0.974 219 D HN 0.422 nan 8.370 nan 0.000 0.469 220 R N 0.494 121.054 120.500 0.101 0.000 2.152 220 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 220 R C 1.102 177.488 176.300 0.142 0.000 1.117 220 R CA 0.891 57.033 56.100 0.071 0.000 0.981 220 R CB -0.037 30.194 30.300 -0.116 0.000 0.870 220 R HN 0.163 nan 8.270 nan 0.000 0.451 221 D N 0.400 120.854 120.400 0.091 0.000 2.310 221 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 221 D C 1.286 177.606 176.300 0.032 0.000 0.965 221 D CA 0.920 54.952 54.000 0.053 0.000 0.879 221 D CB 0.111 40.927 40.800 0.026 0.000 0.921 221 D HN 0.122 nan 8.370 nan 0.000 0.510 222 Q N -0.432 119.392 119.800 0.040 0.000 2.320 222 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 222 Q C -0.436 175.351 176.000 -0.356 0.000 0.910 222 Q CA 0.066 55.777 55.803 -0.153 0.000 0.946 222 Q CB 0.169 28.771 28.738 -0.226 0.000 1.062 222 Q HN 0.382 nan 8.270 nan 0.000 0.503 223 Y N -0.374 119.899 120.300 -0.045 0.000 2.536 223 Y HA 0.450 4.999 4.550 -0.000 0.000 0.347 223 Y C 0.338 176.205 175.900 -0.054 0.000 1.000 223 Y CA -0.943 57.128 58.100 -0.049 0.000 1.051 223 Y CB 1.803 40.254 38.460 -0.015 0.000 1.259 223 Y HN -0.146 nan 8.280 nan 0.000 0.468 224 E N 1.490 121.742 120.200 0.087 0.000 2.446 224 E HA 0.627 4.977 4.350 -0.000 0.000 0.276 224 E C -1.614 175.001 176.600 0.026 0.000 0.969 224 E CA -0.996 55.418 56.400 0.023 0.000 0.800 224 E CB 2.873 32.543 29.700 -0.051 0.000 1.341 224 E HN 0.387 nan 8.360 nan 0.000 0.460 225 L N 1.201 122.438 121.223 0.024 0.000 2.330 225 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 225 L C -0.892 175.986 176.870 0.013 0.000 1.013 225 L CA -1.191 53.674 54.840 0.042 0.000 0.816 225 L CB 0.846 42.959 42.059 0.090 0.000 1.287 225 L HN 0.229 nan 8.230 nan 0.000 0.435 226 L N 1.689 122.933 121.223 0.035 0.000 2.257 226 L HA 0.340 4.680 4.340 -0.000 0.000 0.290 226 L C -0.209 176.705 176.870 0.073 0.000 1.044 226 L CA 0.169 55.035 54.840 0.045 0.000 0.810 226 L CB 0.887 43.000 42.059 0.091 0.000 1.193 226 L HN 0.646 nan 8.230 nan 0.000 0.425 227 c N 2.903 121.529 118.600 0.042 0.000 2.347 227 c HA 0.241 4.811 4.570 -0.000 0.000 0.366 227 c C 1.942 176.059 174.090 0.045 0.000 1.241 227 c CA -0.859 55.487 56.329 0.029 0.000 2.360 227 c CB 1.027 43.533 42.510 -0.008 0.000 2.290 227 c HN 0.758 nan 8.230 nan 0.000 0.587 228 L N 2.082 123.322 121.223 0.029 0.000 2.046 228 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 228 L C 2.157 179.046 176.870 0.032 0.000 1.077 228 L CA 2.012 56.875 54.840 0.039 0.000 0.747 228 L CB -0.687 41.386 42.059 0.024 0.000 0.896 228 L HN 0.831 nan 8.230 nan 0.000 0.432 229 D N -1.477 118.931 120.400 0.013 0.000 2.358 229 D HA -0.128 4.512 4.640 -0.000 0.000 0.241 229 D C -0.018 176.293 176.300 0.019 0.000 1.094 229 D CA 0.127 54.134 54.000 0.011 0.000 0.907 229 D CB -1.224 39.575 40.800 -0.003 0.000 0.893 229 D HN 0.512 nan 8.370 nan 0.000 0.528 230 N N -0.524 118.195 118.700 0.032 0.000 2.746 230 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 230 N C -0.718 174.805 175.510 0.021 0.000 1.055 230 N CA 0.966 54.040 53.050 0.040 0.000 0.699 230 N CB -1.537 36.978 38.487 0.048 0.000 0.919 230 N HN 0.626 nan 8.380 nan 0.000 0.548 231 T N -3.059 111.500 114.554 0.009 0.000 2.838 231 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 231 T C -0.437 174.253 174.700 -0.017 0.000 1.113 231 T CA -1.068 61.027 62.100 -0.008 0.000 1.008 231 T CB 2.391 71.251 68.868 -0.012 0.000 1.259 231 T HN 0.158 nan 8.240 nan 0.000 0.520 232 R N 0.335 120.817 120.500 -0.031 0.000 2.637 232 R HA 0.700 5.040 4.340 -0.000 0.000 0.291 232 R C -0.747 175.536 176.300 -0.028 0.000 0.963 232 R CA -0.978 55.099 56.100 -0.038 0.000 0.901 232 R CB 2.012 32.271 30.300 -0.068 0.000 1.160 232 R HN 0.568 nan 8.270 nan 0.000 0.457 233 K N 2.272 122.662 120.400 -0.016 0.000 2.469 233 K HA 0.402 4.722 4.320 -0.000 0.000 0.254 233 K C -2.665 173.941 176.600 0.009 0.000 0.939 233 K CA -2.133 54.147 56.287 -0.011 0.000 0.812 233 K CB 2.396 34.885 32.500 -0.018 0.000 1.301 233 K HN 0.247 nan 8.250 nan 0.000 0.433 234 P HA -0.133 nan 4.420 nan 0.000 0.270 234 P C 0.954 178.297 177.300 0.072 0.000 1.221 234 P CA -0.197 62.922 63.100 0.032 0.000 0.788 234 P CB 0.436 32.151 31.700 0.025 0.000 0.904 235 V N -1.931 118.036 119.914 0.088 0.000 3.026 235 V HA -0.158 3.962 4.120 -0.000 0.000 0.265 235 V C 1.098 177.414 176.094 0.371 0.000 1.121 235 V CA 1.786 64.174 62.300 0.147 0.000 1.142 235 V CB -1.056 30.738 31.823 -0.048 0.000 0.730 235 V HN 0.307 nan 8.190 nan 0.000 0.503 236 D N 0.904 121.467 120.400 0.272 0.000 2.289 236 D HA 0.012 4.652 4.640 -0.000 0.000 0.207 236 D C 1.243 177.483 176.300 -0.101 0.000 0.966 236 D CA 0.814 54.951 54.000 0.229 0.000 0.868 236 D CB 0.010 40.886 40.800 0.127 0.000 0.943 236 D HN 0.686 nan 8.370 nan 0.000 0.514 237 E N 0.592 120.754 120.200 -0.064 0.000 2.341 237 E HA 0.038 4.388 4.350 -0.000 0.000 0.279 237 E C 0.327 176.848 176.600 -0.131 0.000 1.395 237 E CA -0.305 55.991 56.400 -0.173 0.000 1.648 237 E CB -0.045 29.599 29.700 -0.094 0.000 1.524 237 E HN 0.428 nan 8.360 nan 0.000 0.462 238 Y N -0.849 119.447 120.300 -0.006 0.000 2.475 238 Y HA 0.125 4.675 4.550 -0.000 0.000 0.289 238 Y C 1.725 177.533 175.900 -0.152 0.000 1.121 238 Y CA -0.115 57.973 58.100 -0.019 0.000 1.257 238 Y CB -0.070 38.434 38.460 0.074 0.000 1.026 238 Y HN -0.112 nan 8.280 nan 0.000 0.555 239 K N 0.700 120.905 120.400 -0.325 0.000 2.152 239 K HA -0.203 4.116 4.320 -0.000 0.000 0.206 239 K C 1.035 177.506 176.600 -0.216 0.000 1.048 239 K CA 1.848 57.952 56.287 -0.306 0.000 0.933 239 K CB -0.294 32.023 32.500 -0.304 0.000 0.721 239 K HN 0.487 nan 8.250 nan 0.000 0.447 240 D N -1.338 118.919 120.400 -0.237 0.000 2.422 240 D HA -0.022 4.618 4.640 -0.000 0.000 0.218 240 D C -0.159 175.956 176.300 -0.308 0.000 1.047 240 D CA 0.095 53.937 54.000 -0.263 0.000 0.885 240 D CB 0.319 41.021 40.800 -0.163 0.000 1.035 240 D HN 0.016 nan 8.370 nan 0.000 0.502 241 c N 3.294 121.783 118.600 -0.184 0.000 2.364 241 c HA 0.417 4.987 4.570 -0.000 0.000 0.405 241 c C -0.631 173.473 174.090 0.023 0.000 1.122 241 c CA -0.461 55.813 56.329 -0.091 0.000 1.601 241 c CB -2.185 40.318 42.510 -0.011 0.000 1.601 241 c HN 0.353 nan 8.230 nan 0.000 0.509 242 H N 1.314 120.430 119.070 0.076 0.000 2.928 242 H HA 0.389 4.944 4.556 -0.000 0.000 0.371 242 H C -0.064 175.346 175.328 0.136 0.000 1.186 242 H CA -0.937 55.192 56.048 0.136 0.000 1.134 242 H CB 0.919 30.779 29.762 0.163 0.000 1.824 242 H HN 0.240 nan 8.280 nan 0.000 0.554 243 L N 0.288 121.736 121.223 0.374 0.000 2.127 243 L HA 0.323 4.663 4.340 -0.000 0.000 0.203 243 L C 1.008 178.049 176.870 0.285 0.000 1.080 243 L CA 1.191 56.194 54.840 0.273 0.000 0.768 243 L CB -0.089 42.112 42.059 0.236 0.000 0.924 243 L HN 0.783 nan 8.230 nan 0.000 0.444 244 A N -0.956 122.037 122.820 0.288 0.000 2.511 244 A HA 0.481 4.801 4.320 -0.000 0.000 0.293 244 A C -1.664 175.902 177.584 -0.031 0.000 1.098 244 A CA -0.459 51.666 52.037 0.147 0.000 0.643 244 A CB 1.308 20.343 19.000 0.059 0.000 1.302 244 A HN 0.025 nan 8.150 nan 0.000 0.446 245 Q N 0.275 119.992 119.800 -0.139 0.000 2.333 245 Q HA 0.650 4.989 4.340 -0.000 0.000 0.267 245 Q C -1.234 174.550 176.000 -0.361 0.000 1.012 245 Q CA -0.731 54.897 55.803 -0.292 0.000 0.824 245 Q CB 1.756 30.304 28.738 -0.315 0.000 1.290 245 Q HN 1.294 nan 8.270 nan 0.000 0.449 246 V N 0.968 120.575 119.914 -0.512 0.000 2.914 246 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 246 V C -2.714 173.068 176.094 -0.519 0.000 1.084 246 V CA -2.769 59.134 62.300 -0.661 0.000 0.963 246 V CB 1.366 32.707 31.823 -0.804 0.000 1.025 246 V HN 0.722 nan 8.190 nan 0.000 0.432 247 P HA 0.183 nan 4.420 nan 0.000 0.267 247 P C 0.162 177.578 177.300 0.194 0.000 1.200 247 P CA 0.263 63.332 63.100 -0.051 0.000 0.772 247 P CB 0.408 32.091 31.700 -0.029 0.000 0.855 248 S N 2.025 117.977 115.700 0.421 0.000 2.589 248 S HA 0.094 4.563 4.470 -0.000 0.000 0.265 248 S C 0.109 175.179 174.600 0.783 0.000 1.342 248 S CA -0.324 58.325 58.200 0.748 0.000 1.005 248 S CB -0.179 63.313 63.200 0.487 0.000 0.909 248 S HN 0.418 nan 8.310 nan 0.000 0.555 249 H N 0.067 119.529 119.070 0.652 0.000 2.871 249 H HA 0.311 4.866 4.556 -0.000 0.000 0.355 249 H C 0.250 175.811 175.328 0.389 0.000 1.092 249 H CA 0.358 56.695 56.048 0.483 0.000 1.420 249 H CB 0.702 30.739 29.762 0.459 0.000 1.400 249 H HN 0.669 nan 8.280 nan 0.000 0.604 250 T N 2.114 116.891 114.554 0.371 0.000 2.916 250 T HA 0.255 4.604 4.350 -0.000 0.000 0.305 250 T C -0.857 173.954 174.700 0.184 0.000 1.119 250 T CA -0.822 61.413 62.100 0.225 0.000 1.008 250 T CB 1.028 69.855 68.868 -0.069 0.000 1.129 250 T HN 0.269 nan 8.240 nan 0.000 0.480 251 V N 5.152 125.189 119.914 0.205 0.000 2.555 251 V HA 0.455 4.575 4.120 -0.000 0.000 0.286 251 V C 0.686 176.796 176.094 0.027 0.000 1.044 251 V CA -0.367 62.027 62.300 0.156 0.000 1.026 251 V CB 0.732 32.700 31.823 0.242 0.000 0.981 251 V HN 0.740 nan 8.190 nan 0.000 0.480 252 V N 2.181 122.081 119.914 -0.023 0.000 2.881 252 V HA 1.078 5.198 4.120 -0.000 0.000 0.316 252 V C -0.018 176.032 176.094 -0.074 0.000 1.070 252 V CA -0.411 61.867 62.300 -0.036 0.000 0.976 252 V CB 1.507 33.326 31.823 -0.007 0.000 1.038 252 V HN 1.194 nan 8.190 nan 0.000 0.446 253 A N 2.527 125.319 122.820 -0.046 0.000 2.588 253 A HA 0.785 5.104 4.320 -0.000 0.000 0.290 253 A C -0.348 177.222 177.584 -0.024 0.000 1.136 253 A CA -1.222 50.784 52.037 -0.052 0.000 0.681 253 A CB 1.294 20.270 19.000 -0.040 0.000 1.282 253 A HN 0.901 nan 8.150 nan 0.000 0.421 254 R N 0.241 120.726 120.500 -0.024 0.000 2.679 254 R HA 0.242 4.582 4.340 -0.000 0.000 0.268 254 R C 0.772 177.074 176.300 0.004 0.000 1.044 254 R CA 0.384 56.477 56.100 -0.012 0.000 1.105 254 R CB 0.440 30.731 30.300 -0.016 0.000 0.989 254 R HN 0.689 nan 8.270 nan 0.000 0.447 255 S N 1.243 116.950 115.700 0.013 0.000 2.453 255 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 255 S C 0.660 175.271 174.600 0.019 0.000 1.005 255 S CA 0.831 59.047 58.200 0.026 0.000 0.949 255 S CB 0.159 63.383 63.200 0.040 0.000 0.774 255 S HN 0.507 nan 8.310 nan 0.000 0.510 256 M N 0.210 119.816 119.600 0.010 0.000 2.259 256 M HA 0.502 4.982 4.480 -0.000 0.000 0.304 256 M C 0.077 176.380 176.300 0.005 0.000 1.019 256 M CA -0.105 55.200 55.300 0.009 0.000 0.922 256 M CB 1.459 34.063 32.600 0.005 0.000 1.600 256 M HN 0.292 nan 8.290 nan 0.000 0.433 257 G N 2.846 111.651 108.800 0.009 0.000 2.305 257 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.287 257 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.287 257 G C 0.438 175.341 174.900 0.005 0.000 1.036 257 G CA 0.461 45.566 45.100 0.008 0.000 0.887 257 G HN 1.110 nan 8.290 nan 0.000 0.505 258 G N -0.628 108.177 108.800 0.008 0.000 3.042 258 G HA2 0.367 4.327 3.960 -0.000 0.000 0.212 258 G HA3 0.367 4.327 3.960 -0.000 0.000 0.212 258 G C 0.873 175.779 174.900 0.010 0.000 1.166 258 G CA 0.517 45.618 45.100 0.002 0.000 0.767 258 G HN 1.067 nan 8.290 nan 0.000 0.546 259 K N 0.429 120.843 120.400 0.024 0.000 3.117 259 K HA -0.191 4.128 4.320 -0.000 0.000 0.269 259 K C 1.534 178.171 176.600 0.062 0.000 1.098 259 K CA 0.794 57.106 56.287 0.041 0.000 0.785 259 K CB -1.143 31.379 32.500 0.036 0.000 1.242 259 K HN 0.648 nan 8.250 nan 0.000 0.491 260 E N 0.546 120.782 120.200 0.060 0.000 2.160 260 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 260 E C 0.838 177.523 176.600 0.141 0.000 0.991 260 E CA 1.798 58.247 56.400 0.082 0.000 0.810 260 E CB -0.046 29.688 29.700 0.056 0.000 0.742 260 E HN 0.400 nan 8.360 nan 0.000 0.466 261 D N 0.681 121.162 120.400 0.135 0.000 2.194 261 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 261 D C 1.952 178.372 176.300 0.201 0.000 0.964 261 D CA 0.386 54.501 54.000 0.191 0.000 0.846 261 D CB -0.196 40.690 40.800 0.143 0.000 0.962 261 D HN 0.138 nan 8.370 nan 0.000 0.490 262 L N 0.494 121.800 121.223 0.139 0.000 2.093 262 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 262 L C 1.900 178.855 176.870 0.141 0.000 1.085 262 L CA 1.227 56.135 54.840 0.114 0.000 0.755 262 L CB -0.301 41.807 42.059 0.083 0.000 0.904 262 L HN -0.007 nan 8.230 nan 0.000 0.435 263 I N -1.620 119.052 120.570 0.172 0.000 2.226 263 I HA -0.342 3.827 4.170 -0.000 0.000 0.245 263 I C 2.390 178.661 176.117 0.258 0.000 1.100 263 I CA 1.805 63.236 61.300 0.217 0.000 1.374 263 I CB -0.567 37.541 38.000 0.179 0.000 1.057 263 I HN 0.562 nan 8.210 nan 0.000 0.413 264 W N 2.265 123.615 121.300 0.084 0.000 2.355 264 W HA -0.234 4.426 4.660 -0.000 0.000 0.309 264 W C 2.322 178.899 176.519 0.096 0.000 1.206 264 W CA 1.633 59.028 57.345 0.082 0.000 1.284 264 W CB -0.139 29.370 29.460 0.080 0.000 1.145 264 W HN 0.185 nan 8.180 nan 0.000 0.502 265 E N 0.671 120.845 120.200 -0.044 0.000 2.118 265 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 265 E C 2.260 178.781 176.600 -0.131 0.000 0.992 265 E CA 1.616 57.919 56.400 -0.161 0.000 0.804 265 E CB -0.360 29.338 29.700 -0.003 0.000 0.741 265 E HN 0.276 nan 8.360 nan 0.000 0.458 266 L N 0.629 121.841 121.223 -0.018 0.000 1.988 266 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 266 L C 2.204 179.090 176.870 0.028 0.000 1.071 266 L CA 1.570 56.432 54.840 0.036 0.000 0.744 266 L CB -0.454 41.683 42.059 0.129 0.000 0.893 266 L HN 0.168 nan 8.230 nan 0.000 0.433 267 L N -0.080 121.135 121.223 -0.013 0.000 2.131 267 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 267 L C 2.360 179.163 176.870 -0.111 0.000 1.092 267 L CA 1.391 56.158 54.840 -0.123 0.000 0.759 267 L CB -0.826 40.974 42.059 -0.432 0.000 0.903 267 L HN 0.449 nan 8.230 nan 0.000 0.435 268 N N 0.142 118.564 118.700 -0.464 0.000 2.188 268 N HA -0.199 4.541 4.740 -0.000 0.000 0.184 268 N C 1.897 177.268 175.510 -0.233 0.000 1.018 268 N CA 1.411 54.073 53.050 -0.645 0.000 0.858 268 N CB 0.051 37.724 38.487 -1.357 0.000 0.989 268 N HN 0.333 nan 8.380 nan 0.000 0.426 269 Q N -0.771 118.946 119.800 -0.139 0.000 2.187 269 Q HA 0.103 4.443 4.340 -0.000 0.000 0.199 269 Q C 2.009 178.095 176.000 0.143 0.000 0.957 269 Q CA 1.139 56.951 55.803 0.015 0.000 0.857 269 Q CB -0.088 28.674 28.738 0.041 0.000 0.929 269 Q HN 0.462 nan 8.270 nan 0.000 0.453 270 A N 1.800 124.726 122.820 0.177 0.000 1.902 270 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 270 A C 2.066 179.775 177.584 0.208 0.000 1.181 270 A CA 1.734 53.968 52.037 0.328 0.000 0.623 270 A CB -0.561 18.679 19.000 0.400 0.000 0.818 270 A HN 0.520 nan 8.150 nan 0.000 0.443 271 Q N -1.364 118.516 119.800 0.134 0.000 2.311 271 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 271 Q C 1.256 177.249 176.000 -0.012 0.000 0.954 271 Q CA 1.153 56.981 55.803 0.042 0.000 0.885 271 Q CB -0.181 28.605 28.738 0.080 0.000 0.963 271 Q HN 0.499 nan 8.270 nan 0.000 0.471 272 E N 0.916 121.090 120.200 -0.044 0.000 2.107 272 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 272 E C 1.383 177.797 176.600 -0.309 0.000 0.982 272 E CA 1.271 57.571 56.400 -0.167 0.000 0.809 272 E CB -0.037 29.528 29.700 -0.225 0.000 0.756 272 E HN 0.677 nan 8.360 nan 0.000 0.459 273 H N -1.925 116.967 119.070 -0.297 0.000 2.476 273 H HA 0.133 4.688 4.556 -0.000 0.000 0.292 273 H C 0.630 175.443 175.328 -0.860 0.000 1.019 273 H CA 0.695 56.345 56.048 -0.663 0.000 1.330 273 H CB 0.268 29.406 29.762 -1.041 0.000 1.451 273 H HN 0.033 nan 8.280 nan 0.000 0.535 274 F N -0.279 119.748 119.950 0.128 0.000 2.724 274 F HA 0.339 4.866 4.527 -0.000 0.000 0.310 274 F C 1.511 177.194 175.800 -0.196 0.000 1.107 274 F CA -0.238 57.761 58.000 -0.001 0.000 1.218 274 F CB 0.034 39.124 39.000 0.150 0.000 1.042 274 F HN 0.045 nan 8.300 nan 0.000 0.540 275 G N 0.261 109.028 108.800 -0.055 0.000 2.527 275 G HA2 0.064 4.024 3.960 -0.000 0.000 0.279 275 G HA3 0.064 4.024 3.960 -0.000 0.000 0.279 275 G C -0.272 174.641 174.900 0.021 0.000 1.374 275 G CA -0.560 44.501 45.100 -0.065 0.000 1.053 275 G HN 0.043 nan 8.290 nan 0.000 0.539 276 K N 0.821 121.307 120.400 0.143 0.000 2.466 276 K HA 0.049 4.369 4.320 -0.000 0.000 0.278 276 K C 0.235 176.829 176.600 -0.009 0.000 1.048 276 K CA 0.760 57.063 56.287 0.028 0.000 1.088 276 K CB -0.131 32.304 32.500 -0.109 0.000 0.884 276 K HN 0.496 nan 8.250 nan 0.000 0.478 277 D N 2.944 123.327 120.400 -0.029 0.000 2.882 277 D HA -0.231 4.409 4.640 -0.000 0.000 0.229 277 D C 0.324 176.615 176.300 -0.015 0.000 1.167 277 D CA 0.674 54.660 54.000 -0.023 0.000 0.759 277 D CB -0.133 40.658 40.800 -0.015 0.000 1.088 277 D HN 0.575 nan 8.370 nan 0.000 0.425 278 K N -0.349 120.041 120.400 -0.017 0.000 2.141 278 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 278 K C 1.067 177.663 176.600 -0.006 0.000 1.045 278 K CA 0.466 56.738 56.287 -0.026 0.000 0.971 278 K CB 0.446 32.913 32.500 -0.054 0.000 0.795 278 K HN 0.156 nan 8.250 nan 0.000 0.459 279 S N -0.013 115.710 115.700 0.037 0.000 2.536 279 S HA 0.318 4.788 4.470 -0.000 0.000 0.287 279 S C 0.175 174.815 174.600 0.067 0.000 1.101 279 S CA -0.638 57.620 58.200 0.096 0.000 0.950 279 S CB 1.538 64.900 63.200 0.271 0.000 1.056 279 S HN 0.027 nan 8.310 nan 0.000 0.481 280 K N 2.089 122.526 120.400 0.061 0.000 2.365 280 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 280 K C 1.322 177.946 176.600 0.040 0.000 1.042 280 K CA 0.609 56.916 56.287 0.033 0.000 0.987 280 K CB 0.209 32.729 32.500 0.033 0.000 0.779 280 K HN 0.622 nan 8.250 nan 0.000 0.484 281 E N -0.057 120.194 120.200 0.084 0.000 2.033 281 E HA -0.031 4.319 4.350 -0.000 0.000 0.189 281 E C -0.193 176.374 176.600 -0.056 0.000 0.979 281 E CA 0.678 57.128 56.400 0.083 0.000 0.802 281 E CB 0.221 30.034 29.700 0.189 0.000 0.763 281 E HN 0.018 nan 8.360 nan 0.000 0.449 282 F N 0.903 120.661 119.950 -0.319 0.000 2.556 282 F HA 0.321 4.848 4.527 -0.000 0.000 0.314 282 F C -1.515 174.160 175.800 -0.209 0.000 1.106 282 F CA -0.948 56.720 58.000 -0.553 0.000 0.911 282 F CB 1.774 39.911 39.000 -1.438 0.000 1.190 282 F HN -0.303 nan 8.300 nan 0.000 0.448 283 Q N 5.331 124.467 119.800 -1.107 0.000 2.333 283 Q HA 0.385 4.725 4.340 -0.000 0.000 0.268 283 Q C 0.183 175.422 176.000 -1.269 0.000 1.007 283 Q CA -0.502 54.790 55.803 -0.852 0.000 0.810 283 Q CB 2.006 30.469 28.738 -0.458 0.000 1.264 283 Q HN 0.786 nan 8.270 nan 0.000 0.452 284 L N 1.565 122.183 121.223 -1.007 0.000 2.156 284 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 284 L C 0.264 176.624 176.870 -0.850 0.000 1.095 284 L CA 1.530 55.754 54.840 -1.028 0.000 0.770 284 L CB 0.126 41.432 42.059 -1.255 0.000 0.914 284 L HN 0.678 nan 8.230 nan 0.000 0.439 285 F N -0.923 118.840 119.950 -0.312 0.000 2.730 285 F HA 0.377 4.904 4.527 -0.000 0.000 0.295 285 F C 0.730 176.412 175.800 -0.197 0.000 1.143 285 F CA -0.249 57.615 58.000 -0.226 0.000 1.367 285 F CB -0.776 38.046 39.000 -0.297 0.000 0.970 285 F HN 0.058 nan 8.300 nan 0.000 0.514 286 S N -1.985 113.647 115.700 -0.112 0.000 2.655 286 S HA 0.761 5.230 4.470 -0.000 0.000 0.266 286 S C -0.764 173.750 174.600 -0.145 0.000 1.149 286 S CA -0.752 57.385 58.200 -0.105 0.000 0.818 286 S CB 2.037 65.166 63.200 -0.117 0.000 1.130 286 S HN 0.028 nan 8.310 nan 0.000 0.476 287 S N -0.200 115.432 115.700 -0.113 0.000 2.580 287 S HA 0.611 5.081 4.470 -0.000 0.000 0.281 287 S C -2.748 171.748 174.600 -0.173 0.000 1.129 287 S CA -0.749 57.378 58.200 -0.121 0.000 0.862 287 S CB 1.139 64.329 63.200 -0.017 0.000 1.090 287 S HN 0.505 nan 8.310 nan 0.000 0.451 288 P HA 0.082 nan 4.420 nan 0.000 0.225 288 P C 0.608 177.702 177.300 -0.344 0.000 1.156 288 P CA 0.777 63.657 63.100 -0.367 0.000 0.787 288 P CB -0.035 31.358 31.700 -0.512 0.000 0.802 289 H N -1.300 117.776 119.070 0.010 0.000 2.539 289 H HA 0.449 5.005 4.556 -0.000 0.000 0.267 289 H C 1.242 176.504 175.328 -0.109 0.000 0.982 289 H CA 0.951 56.996 56.048 -0.004 0.000 1.146 289 H CB 0.048 29.860 29.762 0.083 0.000 1.382 289 H HN 0.110 nan 8.280 nan 0.000 0.577 290 G N 0.305 109.095 108.800 -0.016 0.000 2.353 290 G HA2 0.050 4.009 3.960 -0.000 0.000 0.308 290 G HA3 0.050 4.009 3.960 -0.000 0.000 0.308 290 G C -1.374 173.530 174.900 0.007 0.000 1.418 290 G CA -1.119 43.958 45.100 -0.038 0.000 0.966 290 G HN 0.036 nan 8.290 nan 0.000 0.638 291 K N 0.216 120.633 120.400 0.029 0.000 2.098 291 K HA 0.522 4.841 4.320 -0.000 0.000 0.258 291 K C -0.375 176.282 176.600 0.095 0.000 0.973 291 K CA -0.360 55.953 56.287 0.044 0.000 0.898 291 K CB 0.933 33.451 32.500 0.030 0.000 1.057 291 K HN 0.505 nan 8.250 nan 0.000 0.447 292 D N 0.918 121.379 120.400 0.101 0.000 2.772 292 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 292 D C -0.696 175.702 176.300 0.163 0.000 1.143 292 D CA 0.898 54.991 54.000 0.155 0.000 0.700 292 D CB -1.412 39.500 40.800 0.187 0.000 1.076 292 D HN 0.358 nan 8.370 nan 0.000 0.430 293 L N 0.093 121.389 121.223 0.121 0.000 2.319 293 L HA 0.316 4.656 4.340 -0.000 0.000 0.280 293 L C 2.016 178.884 176.870 -0.003 0.000 1.099 293 L CA -0.588 54.310 54.840 0.097 0.000 0.828 293 L CB 0.672 42.796 42.059 0.109 0.000 1.150 293 L HN 0.132 nan 8.230 nan 0.000 0.442 294 L N 1.376 122.549 121.223 -0.083 0.000 3.159 294 L HA -0.346 3.994 4.340 -0.000 0.000 0.370 294 L C -0.312 176.144 176.870 -0.691 0.000 1.458 294 L CA 1.545 56.113 54.840 -0.452 0.000 3.093 294 L CB -1.120 40.464 42.059 -0.791 0.000 1.152 294 L HN 0.417 nan 8.230 nan 0.000 0.779 295 F N -1.022 119.041 119.950 0.188 0.000 2.603 295 F HA 0.735 5.262 4.527 -0.000 0.000 0.317 295 F C 0.539 176.497 175.800 0.265 0.000 1.066 295 F CA -0.454 57.728 58.000 0.305 0.000 0.941 295 F CB 1.248 40.473 39.000 0.375 0.000 1.291 295 F HN -0.041 nan 8.300 nan 0.000 0.472 296 A N 0.763 123.856 122.820 0.454 0.000 2.425 296 A HA 0.278 4.598 4.320 -0.000 0.000 0.249 296 A C 0.622 178.301 177.584 0.158 0.000 1.084 296 A CA -0.298 51.881 52.037 0.235 0.000 0.781 296 A CB 0.023 19.081 19.000 0.095 0.000 1.019 296 A HN 0.823 nan 8.150 nan 0.000 0.490 297 D N 1.087 121.521 120.400 0.058 0.000 2.218 297 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 297 D C 2.120 178.333 176.300 -0.145 0.000 0.976 297 D CA 2.035 56.028 54.000 -0.011 0.000 0.853 297 D CB -0.011 40.763 40.800 -0.044 0.000 0.939 297 D HN 0.632 nan 8.370 nan 0.000 0.481 298 S N -0.604 114.974 115.700 -0.203 0.000 2.607 298 S HA 0.244 4.713 4.470 -0.000 0.000 0.224 298 S C 0.982 175.505 174.600 -0.128 0.000 0.969 298 S CA -0.130 57.916 58.200 -0.255 0.000 0.927 298 S CB -0.082 62.849 63.200 -0.448 0.000 0.772 298 S HN 0.202 nan 8.310 nan 0.000 0.533 299 A N 1.246 123.918 122.820 -0.246 0.000 2.371 299 A HA 0.441 4.761 4.320 -0.000 0.000 0.257 299 A C 0.653 177.479 177.584 -1.263 0.000 1.089 299 A CA -0.377 51.304 52.037 -0.593 0.000 0.794 299 A CB 0.136 18.684 19.000 -0.754 0.000 1.029 299 A HN 0.602 nan 8.150 nan 0.000 0.488 300 H N 0.831 119.148 119.070 -1.255 0.000 2.755 300 H HA 0.337 4.893 4.556 -0.000 0.000 0.273 300 H C 0.914 175.374 175.328 -1.447 0.000 1.055 300 H CA 0.802 56.202 56.048 -1.080 0.000 1.191 300 H CB 0.965 30.474 29.762 -0.422 0.000 1.536 300 H HN 0.987 nan 8.280 nan 0.000 0.529 301 G N 0.218 107.814 108.800 -2.006 0.000 2.333 301 G HA2 0.229 4.188 3.960 -0.000 0.000 0.288 301 G HA3 0.229 4.188 3.960 -0.000 0.000 0.288 301 G C -2.038 172.031 174.900 -1.384 0.000 1.286 301 G CA -0.869 43.283 45.100 -1.580 0.000 0.865 301 G HN 0.010 nan 8.290 nan 0.000 0.506 302 F N -0.631 119.314 119.950 -0.008 0.000 2.593 302 F HA 0.894 5.421 4.527 -0.000 0.000 0.320 302 F C 0.168 176.348 175.800 0.633 0.000 1.060 302 F CA -1.039 57.158 58.000 0.328 0.000 0.940 302 F CB 2.280 41.517 39.000 0.395 0.000 1.268 302 F HN 0.364 nan 8.300 nan 0.000 0.475 303 L N 1.467 123.098 121.223 0.680 0.000 2.493 303 L HA 0.397 4.737 4.340 -0.000 0.000 0.265 303 L C -0.572 176.244 176.870 -0.090 0.000 0.954 303 L CA -0.918 54.094 54.840 0.287 0.000 0.844 303 L CB 2.366 44.557 42.059 0.220 0.000 1.302 303 L HN 0.560 nan 8.230 nan 0.000 0.405 304 K N 1.906 121.824 120.400 -0.803 0.000 2.412 304 K HA 0.327 4.647 4.320 -0.000 0.000 0.281 304 K C -0.605 175.810 176.600 -0.308 0.000 1.027 304 K CA -0.402 55.400 56.287 -0.809 0.000 0.989 304 K CB 1.030 32.659 32.500 -1.451 0.000 0.935 304 K HN 0.357 nan 8.250 nan 0.000 0.475 305 V N 7.035 126.858 119.914 -0.151 0.000 2.614 305 V HA 0.126 4.245 4.120 -0.000 0.000 0.291 305 V C -1.917 174.143 176.094 -0.056 0.000 1.049 305 V CA -1.613 60.666 62.300 -0.034 0.000 1.038 305 V CB 0.843 32.655 31.823 -0.017 0.000 0.980 305 V HN 0.875 nan 8.190 nan 0.000 0.481 306 P HA 0.070 nan 4.420 nan 0.000 0.267 306 P C -2.542 174.754 177.300 -0.007 0.000 1.195 306 P CA -0.688 62.403 63.100 -0.016 0.000 0.773 306 P CB -0.302 31.405 31.700 0.013 0.000 0.837 307 P HA -0.081 nan 4.420 nan 0.000 0.253 307 P C -0.011 177.297 177.300 0.013 0.000 1.159 307 P CA 0.786 63.886 63.100 0.001 0.000 0.779 307 P CB -0.195 31.506 31.700 0.002 0.000 0.745 308 R N 0.346 120.856 120.500 0.017 0.000 3.863 308 R HA -0.236 4.104 4.340 -0.000 0.000 0.313 308 R C 0.433 176.752 176.300 0.032 0.000 1.202 308 R CA 0.329 56.444 56.100 0.025 0.000 0.852 308 R CB -2.205 28.111 30.300 0.027 0.000 1.292 308 R HN 0.509 nan 8.270 nan 0.000 0.519 309 M N 2.174 121.795 119.600 0.034 0.000 2.474 309 M HA -0.027 4.452 4.480 -0.000 0.000 0.352 309 M C 0.674 177.005 176.300 0.052 0.000 1.690 309 M CA 0.820 56.152 55.300 0.054 0.000 1.112 309 M CB 0.251 32.905 32.600 0.090 0.000 2.062 309 M HN 0.053 nan 8.290 nan 0.000 0.461 310 D N 3.345 123.764 120.400 0.032 0.000 2.341 310 D HA -0.005 4.634 4.640 -0.000 0.000 0.235 310 D C 0.611 176.897 176.300 -0.024 0.000 1.265 310 D CA 0.676 54.661 54.000 -0.025 0.000 0.888 310 D CB 1.009 41.765 40.800 -0.073 0.000 1.192 310 D HN 0.817 nan 8.370 nan 0.000 0.462 311 A N 2.476 125.199 122.820 -0.162 0.000 1.930 311 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 311 A C 2.030 179.620 177.584 0.010 0.000 1.176 311 A CA 1.058 53.071 52.037 -0.040 0.000 0.632 311 A CB -0.099 18.865 19.000 -0.060 0.000 0.819 311 A HN 0.605 nan 8.150 nan 0.000 0.445 312 K N -0.656 119.636 120.400 -0.181 0.000 2.097 312 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 312 K C 2.012 178.628 176.600 0.026 0.000 1.050 312 K CA 1.549 57.811 56.287 -0.042 0.000 0.938 312 K CB -0.286 32.163 32.500 -0.084 0.000 0.718 312 K HN 0.486 nan 8.250 nan 0.000 0.442 313 M N -0.395 119.215 119.600 0.017 0.000 2.099 313 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 313 M C 2.220 178.569 176.300 0.081 0.000 1.067 313 M CA 1.570 56.899 55.300 0.048 0.000 1.124 313 M CB -0.430 32.196 32.600 0.043 0.000 1.353 313 M HN 0.127 nan 8.290 nan 0.000 0.410 314 Y N 1.317 121.630 120.300 0.022 0.000 2.089 314 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 314 Y C 1.984 177.935 175.900 0.084 0.000 1.139 314 Y CA 1.635 59.767 58.100 0.054 0.000 1.123 314 Y CB -0.482 38.017 38.460 0.066 0.000 0.980 314 Y HN -0.021 nan 8.280 nan 0.000 0.493 315 L N 0.506 121.791 121.223 0.104 0.000 2.129 315 L HA 0.005 4.345 4.340 -0.000 0.000 0.212 315 L C 1.426 178.297 176.870 0.002 0.000 1.087 315 L CA 1.887 56.773 54.840 0.078 0.000 0.757 315 L CB -1.381 40.811 42.059 0.221 0.000 0.896 315 L HN 0.654 nan 8.230 nan 0.000 0.434 316 G N -3.328 105.475 108.800 0.005 0.000 2.655 316 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.680 316 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.680 316 G C -0.025 174.920 174.900 0.076 0.000 1.302 316 G CA -0.006 45.110 45.100 0.026 0.000 0.872 316 G HN 0.021 nan 8.290 nan 0.000 0.540 317 Y N 0.337 120.621 120.300 -0.027 0.000 2.231 317 Y HA 0.151 4.701 4.550 -0.000 0.000 0.294 317 Y C 2.813 178.696 175.900 -0.027 0.000 1.120 317 Y CA 2.409 60.491 58.100 -0.029 0.000 1.141 317 Y CB -0.124 38.320 38.460 -0.028 0.000 1.022 317 Y HN 0.741 nan 8.280 nan 0.000 0.523 318 E N -0.916 119.252 120.200 -0.054 0.000 2.023 318 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 318 E C 1.938 178.477 176.600 -0.101 0.000 1.003 318 E CA 1.771 58.108 56.400 -0.105 0.000 0.809 318 E CB -0.581 29.116 29.700 -0.005 0.000 0.755 318 E HN 0.497 nan 8.360 nan 0.000 0.449 319 Y N 0.904 121.098 120.300 -0.176 0.000 2.242 319 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 319 Y C 2.160 177.917 175.900 -0.238 0.000 1.137 319 Y CA 0.580 58.577 58.100 -0.171 0.000 1.181 319 Y CB -0.433 37.954 38.460 -0.121 0.000 0.989 319 Y HN -0.136 nan 8.280 nan 0.000 0.527 320 V N 0.006 119.720 119.914 -0.333 0.000 2.759 320 V HA -0.215 3.904 4.120 -0.000 0.000 0.256 320 V C 2.193 177.980 176.094 -0.512 0.000 1.080 320 V CA 2.564 64.568 62.300 -0.494 0.000 1.101 320 V CB -0.735 30.931 31.823 -0.262 0.000 0.698 320 V HN 0.732 nan 8.190 nan 0.000 0.477 321 T N -2.721 111.546 114.554 -0.479 0.000 2.976 321 T HA 0.097 4.447 4.350 -0.000 0.000 0.257 321 T C 1.983 176.487 174.700 -0.326 0.000 1.051 321 T CA 0.963 62.806 62.100 -0.429 0.000 1.141 321 T CB -0.341 68.206 68.868 -0.536 0.000 0.881 321 T HN 0.452 nan 8.240 nan 0.000 0.461 322 A N 1.907 124.556 122.820 -0.285 0.000 1.908 322 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 322 A C 2.350 179.782 177.584 -0.253 0.000 1.181 322 A CA 1.589 53.509 52.037 -0.195 0.000 0.627 322 A CB -0.923 18.052 19.000 -0.041 0.000 0.818 322 A HN 0.601 nan 8.150 nan 0.000 0.445 323 I N -1.389 118.936 120.570 -0.408 0.000 2.163 323 I HA -0.240 3.929 4.170 -0.000 0.000 0.240 323 I C 2.788 178.725 176.117 -0.299 0.000 1.081 323 I CA 1.385 62.442 61.300 -0.405 0.000 1.353 323 I CB -0.450 37.116 38.000 -0.724 0.000 1.054 323 I HN 0.272 nan 8.210 nan 0.000 0.407 324 R N 0.985 121.284 120.500 -0.336 0.000 2.096 324 R HA -0.204 4.135 4.340 -0.000 0.000 0.240 324 R C 2.043 178.238 176.300 -0.175 0.000 1.139 324 R CA 2.153 58.136 56.100 -0.196 0.000 0.952 324 R CB -0.589 29.606 30.300 -0.175 0.000 0.854 324 R HN 0.530 nan 8.270 nan 0.000 0.436 325 N N 0.314 118.885 118.700 -0.215 0.000 2.289 325 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 325 N C 1.685 176.981 175.510 -0.356 0.000 1.016 325 N CA 0.464 53.368 53.050 -0.243 0.000 0.872 325 N CB -0.068 38.284 38.487 -0.226 0.000 0.973 325 N HN 0.058 nan 8.380 nan 0.000 0.433 326 L N 1.546 122.588 121.223 -0.302 0.000 2.017 326 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 326 L C 2.049 178.769 176.870 -0.250 0.000 1.073 326 L CA 1.671 56.321 54.840 -0.317 0.000 0.745 326 L CB -0.239 41.738 42.059 -0.138 0.000 0.894 326 L HN -0.061 nan 8.230 nan 0.000 0.432 327 R N -0.262 120.167 120.500 -0.118 0.000 2.055 327 R HA 0.024 4.364 4.340 -0.000 0.000 0.228 327 R C 1.472 177.739 176.300 -0.056 0.000 1.143 327 R CA 1.077 57.161 56.100 -0.026 0.000 0.945 327 R CB -0.474 29.840 30.300 0.023 0.000 0.841 327 R HN 0.442 nan 8.270 nan 0.000 0.429 328 E N -0.877 119.268 120.200 -0.093 0.000 4.337 328 E HA 0.409 4.759 4.350 -0.000 0.000 0.516 328 E C 0.128 176.631 176.600 -0.162 0.000 0.822 328 E CA 0.312 56.664 56.400 -0.079 0.000 3.237 328 E CB -0.155 29.511 29.700 -0.057 0.000 2.124 328 E HN 0.292 nan 8.360 nan 0.000 0.580 329 G N -0.404 108.320 108.800 -0.127 0.000 2.870 329 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.685 329 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.685 329 G C -0.166 174.708 174.900 -0.044 0.000 1.556 329 G CA -0.062 44.951 45.100 -0.144 0.000 1.042 329 G HN 0.594 nan 8.290 nan 0.000 0.592 330 T N -1.801 112.772 114.554 0.032 0.000 2.669 330 T HA 0.806 5.156 4.350 -0.000 0.000 0.283 330 T C 0.165 174.947 174.700 0.136 0.000 1.019 330 T CA -0.142 62.038 62.100 0.133 0.000 1.039 330 T CB 1.868 70.781 68.868 0.075 0.000 1.374 330 T HN 1.523 nan 8.240 nan 0.000 0.523 331 c N 0.000 118.664 118.600 0.107 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.370 56.329 0.069 0.000 1.963 331 c CB 0.000 42.540 42.510 0.049 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568