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 1jqf_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 LAQVPSQTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFKDSAHGF 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 0.000 176.309 176.300 0.014 0.000 2.045 3 D CA 0.000 54.008 54.000 0.014 0.000 0.868 3 D CB 0.000 40.810 40.800 0.017 0.000 0.688 4 K N -0.187 120.217 120.400 0.007 0.000 0.841 4 K HA -0.123 4.197 4.320 -0.000 0.000 0.809 4 K C -0.269 176.334 176.600 0.005 0.000 2.059 4 K CA 0.760 57.051 56.287 0.007 0.000 1.442 4 K CB -1.268 31.241 32.500 0.015 0.000 2.678 4 K HN 0.163 nan 8.250 nan 0.000 0.259 5 T N 0.933 115.490 114.554 0.005 0.000 2.797 5 T HA 0.515 4.864 4.350 -0.000 0.000 0.279 5 T C -0.307 174.410 174.700 0.028 0.000 0.991 5 T CA -0.751 61.352 62.100 0.005 0.000 0.979 5 T CB 1.534 70.398 68.868 -0.007 0.000 0.943 5 T HN 0.254 nan 8.240 nan 0.000 0.444 6 V N 4.747 124.691 119.914 0.052 0.000 2.364 6 V HA 0.316 4.436 4.120 -0.000 0.000 0.272 6 V C 0.541 176.708 176.094 0.122 0.000 1.036 6 V CA -0.683 61.678 62.300 0.102 0.000 0.880 6 V CB 0.646 32.583 31.823 0.190 0.000 0.991 6 V HN 0.704 nan 8.190 nan 0.000 0.460 7 R N 4.915 125.462 120.500 0.078 0.000 2.248 7 R HA 0.163 4.503 4.340 -0.000 0.000 0.337 7 R C -0.415 175.940 176.300 0.093 0.000 1.106 7 R CA -0.235 55.910 56.100 0.076 0.000 0.959 7 R CB 0.654 30.967 30.300 0.022 0.000 1.075 7 R HN 0.692 nan 8.270 nan 0.000 0.480 8 W N 4.246 125.568 121.300 0.037 0.000 2.316 8 W HA 0.182 4.842 4.660 -0.000 0.000 0.321 8 W C -0.442 176.102 176.519 0.042 0.000 1.203 8 W CA -0.970 56.414 57.345 0.065 0.000 1.214 8 W CB 1.415 30.950 29.460 0.124 0.000 1.169 8 W HN 0.423 nan 8.180 nan 0.000 0.561 9 c N 6.260 124.782 118.600 -0.130 0.000 2.246 9 c HA 0.702 5.272 4.570 -0.000 0.000 0.329 9 c C 0.337 174.535 174.090 0.180 0.000 1.221 9 c CA -0.310 56.027 56.329 0.013 0.000 1.697 9 c CB -1.172 41.284 42.510 -0.089 0.000 2.312 9 c HN 0.560 nan 8.230 nan 0.000 0.509 10 A N 5.461 128.395 122.820 0.191 0.000 2.292 10 A HA 0.668 4.988 4.320 -0.000 0.000 0.319 10 A C -0.502 177.136 177.584 0.090 0.000 1.206 10 A CA -0.327 51.814 52.037 0.175 0.000 0.835 10 A CB 0.782 19.870 19.000 0.147 0.000 1.164 10 A HN 0.790 nan 8.150 nan 0.000 0.505 11 V N 2.947 122.911 119.914 0.084 0.000 2.334 11 V HA 0.537 4.657 4.120 -0.000 0.000 0.267 11 V C 0.651 176.738 176.094 -0.011 0.000 1.040 11 V CA 0.823 63.143 62.300 0.033 0.000 0.866 11 V CB -0.328 31.524 31.823 0.049 0.000 1.019 11 V HN 1.430 nan 8.190 nan 0.000 0.468 12 S N 3.377 119.051 115.700 -0.044 0.000 3.976 12 S HA -0.174 4.296 4.470 -0.000 0.000 0.652 12 S C 1.179 175.725 174.600 -0.090 0.000 1.522 12 S CA 0.676 58.823 58.200 -0.088 0.000 1.667 12 S CB -0.316 62.804 63.200 -0.133 0.000 0.332 12 S HN 1.067 nan 8.310 nan 0.000 1.594 13 E N 0.479 120.577 120.200 -0.170 0.000 2.110 13 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 13 E C 1.584 178.106 176.600 -0.129 0.000 0.988 13 E CA 2.646 58.941 56.400 -0.175 0.000 0.804 13 E CB -0.375 29.190 29.700 -0.224 0.000 0.745 13 E HN 0.721 nan 8.360 nan 0.000 0.458 14 H N -0.215 118.850 119.070 -0.008 0.000 2.321 14 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 14 H C 1.984 177.324 175.328 0.020 0.000 1.087 14 H CA 1.428 57.486 56.048 0.015 0.000 1.319 14 H CB 0.116 29.915 29.762 0.062 0.000 1.379 14 H HN 0.241 nan 8.280 nan 0.000 0.501 15 E N 0.530 120.818 120.200 0.147 0.000 2.150 15 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 15 E C 2.482 179.124 176.600 0.071 0.000 0.985 15 E CA 0.569 57.033 56.400 0.108 0.000 0.814 15 E CB -0.044 29.719 29.700 0.104 0.000 0.752 15 E HN 0.481 nan 8.360 nan 0.000 0.466 16 A N 1.098 123.939 122.820 0.035 0.000 1.902 16 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 16 A C 2.391 179.968 177.584 -0.011 0.000 1.181 16 A CA 1.889 53.935 52.037 0.015 0.000 0.623 16 A CB -0.855 18.136 19.000 -0.016 0.000 0.818 16 A HN 0.162 nan 8.150 nan 0.000 0.443 17 T N -0.454 114.066 114.554 -0.058 0.000 2.708 17 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 17 T C 1.998 176.652 174.700 -0.077 0.000 1.037 17 T CA 1.714 63.721 62.100 -0.154 0.000 1.146 17 T CB -0.181 68.451 68.868 -0.394 0.000 0.865 17 T HN 0.608 nan 8.240 nan 0.000 0.435 18 K N 0.142 120.561 120.400 0.032 0.000 2.097 18 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 18 K C 2.640 179.343 176.600 0.171 0.000 1.049 18 K CA 1.148 57.552 56.287 0.196 0.000 0.933 18 K CB -0.488 32.140 32.500 0.215 0.000 0.717 18 K HN 0.360 nan 8.250 nan 0.000 0.442 19 c N 1.107 119.772 118.600 0.108 0.000 2.429 19 c HA -0.083 4.487 4.570 -0.000 0.000 0.277 19 c C 2.794 176.922 174.090 0.064 0.000 1.262 19 c CA 1.381 57.788 56.329 0.131 0.000 1.733 19 c CB -0.619 41.964 42.510 0.122 0.000 2.010 19 c HN 0.617 nan 8.230 nan 0.000 0.483 20 Q N 1.027 120.829 119.800 0.004 0.000 2.084 20 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 20 Q C 2.299 178.229 176.000 -0.117 0.000 0.978 20 Q CA 2.569 58.338 55.803 -0.057 0.000 0.844 20 Q CB -0.389 28.313 28.738 -0.060 0.000 0.898 20 Q HN 0.687 nan 8.270 nan 0.000 0.426 21 S N -0.053 115.591 115.700 -0.093 0.000 2.383 21 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 21 S C 1.379 175.659 174.600 -0.533 0.000 1.026 21 S CA 0.895 58.983 58.200 -0.187 0.000 0.981 21 S CB -0.521 62.707 63.200 0.046 0.000 0.818 21 S HN 0.512 nan 8.310 nan 0.000 0.472 22 F N 3.903 123.403 119.950 -0.750 0.000 2.069 22 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 22 F C 2.238 177.741 175.800 -0.494 0.000 1.113 22 F CA 1.750 59.235 58.000 -0.858 0.000 1.214 22 F CB -0.845 37.993 39.000 -0.270 0.000 0.978 22 F HN 0.188 nan 8.300 nan 0.000 0.474 23 R N -0.003 120.270 120.500 -0.379 0.000 2.092 23 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 23 R C 1.721 177.831 176.300 -0.317 0.000 1.119 23 R CA 1.848 57.708 56.100 -0.399 0.000 0.970 23 R CB -1.197 28.947 30.300 -0.260 0.000 0.864 23 R HN 0.137 nan 8.270 nan 0.000 0.440 24 D N 0.447 120.656 120.400 -0.319 0.000 2.097 24 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 24 D C 1.911 177.982 176.300 -0.383 0.000 0.989 24 D CA 1.263 55.060 54.000 -0.337 0.000 0.827 24 D CB -0.376 40.193 40.800 -0.385 0.000 0.966 24 D HN 0.395 nan 8.370 nan 0.000 0.456 25 H N -0.496 118.340 119.070 -0.390 0.000 2.395 25 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 25 H C 2.142 177.385 175.328 -0.143 0.000 1.070 25 H CA 0.674 56.503 56.048 -0.365 0.000 1.356 25 H CB 0.070 29.334 29.762 -0.830 0.000 1.401 25 H HN 0.108 nan 8.280 nan 0.000 0.524 26 M N 0.691 120.241 119.600 -0.083 0.000 2.117 26 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 26 M C 2.274 178.538 176.300 -0.059 0.000 1.065 26 M CA 1.201 56.514 55.300 0.022 0.000 1.114 26 M CB -0.685 31.805 32.600 -0.184 0.000 1.361 26 M HN 0.133 nan 8.290 nan 0.000 0.408 27 K N 0.187 120.517 120.400 -0.116 0.000 2.211 27 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 27 K C 1.895 178.455 176.600 -0.068 0.000 1.050 27 K CA 1.567 57.794 56.287 -0.100 0.000 0.945 27 K CB 0.070 32.498 32.500 -0.121 0.000 0.732 27 K HN 0.354 nan 8.250 nan 0.000 0.451 28 S N -0.446 115.224 115.700 -0.050 0.000 2.489 28 S HA -0.051 4.418 4.470 -0.000 0.000 0.228 28 S C 1.610 176.221 174.600 0.018 0.000 0.995 28 S CA 0.679 58.870 58.200 -0.014 0.000 0.934 28 S CB 0.253 63.451 63.200 -0.003 0.000 0.771 28 S HN 0.227 nan 8.310 nan 0.000 0.522 29 V N -2.804 117.109 119.914 -0.001 0.000 3.562 29 V HA 0.571 4.691 4.120 -0.000 0.000 0.270 29 V C 0.090 176.102 176.094 -0.135 0.000 1.418 29 V CA -0.554 61.706 62.300 -0.067 0.000 1.033 29 V CB -0.422 31.297 31.823 -0.173 0.000 0.820 29 V HN 0.253 nan 8.190 nan 0.000 0.441 30 I N 3.703 124.200 120.570 -0.122 0.000 2.392 30 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 30 I C -1.974 174.117 176.117 -0.043 0.000 0.985 30 I CA -2.535 58.712 61.300 -0.087 0.000 1.221 30 I CB 1.579 39.525 38.000 -0.092 0.000 1.366 30 I HN 0.136 nan 8.210 nan 0.000 0.467 31 P HA 0.133 nan 4.420 nan 0.000 0.272 31 P C 0.261 177.551 177.300 -0.018 0.000 1.240 31 P CA -0.274 62.818 63.100 -0.013 0.000 0.791 31 P CB 0.634 32.334 31.700 -0.000 0.000 0.978 32 S N -0.262 115.429 115.700 -0.016 0.000 2.528 32 S HA -0.131 4.339 4.470 -0.000 0.000 0.244 32 S C 1.717 176.309 174.600 -0.013 0.000 0.982 32 S CA 1.735 59.924 58.200 -0.018 0.000 0.953 32 S CB -1.026 62.164 63.200 -0.015 0.000 0.754 32 S HN 0.784 nan 8.310 nan 0.000 0.529 33 D N 1.119 121.514 120.400 -0.008 0.000 2.216 33 D HA 0.301 4.941 4.640 -0.000 0.000 0.208 33 D C 1.204 177.503 176.300 -0.002 0.000 0.960 33 D CA 0.679 54.678 54.000 -0.002 0.000 0.861 33 D CB -0.695 40.107 40.800 0.003 0.000 0.985 33 D HN 0.506 nan 8.370 nan 0.000 0.493 34 G N 0.771 109.567 108.800 -0.006 0.000 2.683 34 G HA2 0.441 4.400 3.960 -0.000 0.000 0.260 34 G HA3 0.441 4.400 3.960 -0.000 0.000 0.260 34 G C -2.168 172.723 174.900 -0.015 0.000 1.238 34 G CA -0.153 44.943 45.100 -0.007 0.000 0.934 34 G HN 0.319 nan 8.290 nan 0.000 0.534 35 P HA 0.212 nan 4.420 nan 0.000 0.274 35 P C -0.372 176.895 177.300 -0.054 0.000 1.231 35 P CA -0.158 62.930 63.100 -0.020 0.000 0.790 35 P CB 1.465 33.162 31.700 -0.005 0.000 0.951 36 S N 0.554 116.217 115.700 -0.062 0.000 2.634 36 S HA 0.692 5.162 4.470 -0.000 0.000 0.296 36 S C -0.613 173.911 174.600 -0.125 0.000 1.104 36 S CA -0.769 57.365 58.200 -0.110 0.000 0.920 36 S CB 1.217 64.366 63.200 -0.085 0.000 1.111 36 S HN 0.233 nan 8.310 nan 0.000 0.493 37 V N 0.648 120.437 119.914 -0.208 0.000 2.680 37 V HA 0.895 5.015 4.120 -0.000 0.000 0.309 37 V C 0.076 176.106 176.094 -0.107 0.000 1.052 37 V CA -0.505 61.684 62.300 -0.184 0.000 0.908 37 V CB 1.378 32.912 31.823 -0.482 0.000 1.001 37 V HN 1.309 nan 8.190 nan 0.000 0.431 38 A N 2.530 125.347 122.820 -0.004 0.000 2.413 38 A HA 0.802 5.122 4.320 -0.000 0.000 0.307 38 A C -0.800 176.829 177.584 0.075 0.000 1.087 38 A CA -0.439 51.603 52.037 0.009 0.000 0.750 38 A CB 1.553 20.559 19.000 0.010 0.000 1.296 38 A HN 0.854 nan 8.150 nan 0.000 0.423 39 c N 1.311 119.945 118.600 0.056 0.000 2.345 39 c HA 0.660 5.230 4.570 -0.000 0.000 0.323 39 c C -0.112 174.016 174.090 0.063 0.000 1.276 39 c CA -0.608 55.778 56.329 0.095 0.000 1.543 39 c CB 0.398 42.952 42.510 0.073 0.000 2.211 39 c HN 0.562 nan 8.230 nan 0.000 0.493 40 V N 3.812 123.773 119.914 0.077 0.000 2.350 40 V HA 0.370 4.490 4.120 -0.000 0.000 0.285 40 V C 0.067 176.185 176.094 0.039 0.000 1.014 40 V CA -0.495 61.828 62.300 0.038 0.000 0.831 40 V CB 1.255 33.089 31.823 0.019 0.000 1.000 40 V HN 0.824 nan 8.190 nan 0.000 0.433 41 K N 4.954 125.365 120.400 0.019 0.000 2.201 41 K HA 0.508 4.828 4.320 -0.000 0.000 0.278 41 K C -0.550 176.046 176.600 -0.007 0.000 1.027 41 K CA -0.586 55.707 56.287 0.010 0.000 0.909 41 K CB 0.660 33.157 32.500 -0.005 0.000 1.062 41 K HN 0.458 nan 8.250 nan 0.000 0.465 42 K N 1.800 122.194 120.400 -0.008 0.000 2.400 42 K HA 0.368 4.687 4.320 -0.000 0.000 0.246 42 K C 0.027 176.604 176.600 -0.038 0.000 0.995 42 K CA -0.616 55.655 56.287 -0.026 0.000 0.840 42 K CB 1.847 34.332 32.500 -0.026 0.000 1.293 42 K HN 0.625 nan 8.250 nan 0.000 0.445 43 A N 0.200 122.987 122.820 -0.054 0.000 2.123 43 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 43 A C 0.767 178.304 177.584 -0.078 0.000 1.152 43 A CA 1.053 53.048 52.037 -0.070 0.000 0.728 43 A CB 0.173 19.132 19.000 -0.068 0.000 0.814 43 A HN 0.500 nan 8.150 nan 0.000 0.464 44 S N -2.700 112.959 115.700 -0.068 0.000 2.570 44 S HA 0.422 4.892 4.470 -0.000 0.000 0.270 44 S C 0.521 175.094 174.600 -0.045 0.000 1.149 44 S CA -0.078 58.085 58.200 -0.061 0.000 0.837 44 S CB 0.489 63.613 63.200 -0.126 0.000 1.124 44 S HN 0.702 nan 8.310 nan 0.000 0.465 45 Y N 2.444 122.755 120.300 0.018 0.000 2.421 45 Y HA 0.190 4.740 4.550 -0.000 0.000 0.292 45 Y C 1.426 177.340 175.900 0.025 0.000 1.136 45 Y CA 1.081 59.205 58.100 0.041 0.000 1.255 45 Y CB -0.570 37.945 38.460 0.092 0.000 0.991 45 Y HN 0.515 nan 8.280 nan 0.000 0.552 46 L N 0.483 121.138 121.223 -0.947 0.000 2.093 46 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 46 L C 1.875 178.574 176.870 -0.285 0.000 1.085 46 L CA 1.426 55.848 54.840 -0.696 0.000 0.755 46 L CB -0.480 41.196 42.059 -0.638 0.000 0.904 46 L HN 0.229 nan 8.230 nan 0.000 0.435 47 D N -0.740 119.535 120.400 -0.208 0.000 2.183 47 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 47 D C 2.255 178.505 176.300 -0.083 0.000 0.969 47 D CA 1.013 54.942 54.000 -0.118 0.000 0.842 47 D CB -0.183 40.562 40.800 -0.091 0.000 0.957 47 D HN 0.364 nan 8.370 nan 0.000 0.484 48 c N 0.637 119.197 118.600 -0.066 0.000 2.453 48 c HA -0.040 4.530 4.570 -0.000 0.000 0.277 48 c C 2.872 176.938 174.090 -0.040 0.000 1.262 48 c CA -0.017 56.290 56.329 -0.037 0.000 1.718 48 c CB -0.870 41.643 42.510 0.005 0.000 2.031 48 c HN 0.324 nan 8.230 nan 0.000 0.480 49 I N 0.552 121.106 120.570 -0.027 0.000 2.208 49 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 49 I C 2.856 178.950 176.117 -0.038 0.000 1.097 49 I CA 1.615 62.906 61.300 -0.014 0.000 1.363 49 I CB -0.604 37.402 38.000 0.010 0.000 1.051 49 I HN 0.366 nan 8.210 nan 0.000 0.413 50 R N 1.332 121.798 120.500 -0.057 0.000 2.070 50 R HA -0.201 4.139 4.340 -0.000 0.000 0.233 50 R C 2.411 178.683 176.300 -0.047 0.000 1.137 50 R CA 1.796 57.864 56.100 -0.054 0.000 0.945 50 R CB -0.338 29.924 30.300 -0.063 0.000 0.845 50 R HN 0.338 nan 8.270 nan 0.000 0.430 51 A N 1.277 124.068 122.820 -0.049 0.000 1.908 51 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 51 A C 2.222 179.779 177.584 -0.044 0.000 1.181 51 A CA 1.646 53.657 52.037 -0.044 0.000 0.627 51 A CB -0.573 18.401 19.000 -0.044 0.000 0.818 51 A HN 0.413 nan 8.150 nan 0.000 0.445 52 I N -0.392 120.147 120.570 -0.051 0.000 2.226 52 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 52 I C 2.927 179.020 176.117 -0.040 0.000 1.100 52 I CA 1.101 62.369 61.300 -0.054 0.000 1.374 52 I CB -0.352 37.608 38.000 -0.066 0.000 1.057 52 I HN 0.365 nan 8.210 nan 0.000 0.413 53 A N 0.557 123.355 122.820 -0.036 0.000 2.015 53 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 53 A C 2.288 179.854 177.584 -0.029 0.000 1.163 53 A CA 1.561 53.580 52.037 -0.031 0.000 0.646 53 A CB -0.534 18.446 19.000 -0.034 0.000 0.806 53 A HN 0.431 nan 8.150 nan 0.000 0.448 54 A N -1.097 121.705 122.820 -0.031 0.000 2.278 54 A HA 0.292 4.612 4.320 -0.000 0.000 0.212 54 A C 0.883 178.452 177.584 -0.025 0.000 1.213 54 A CA 0.675 52.695 52.037 -0.028 0.000 0.840 54 A CB -0.582 18.401 19.000 -0.029 0.000 0.866 54 A HN 0.741 nan 8.150 nan 0.000 0.489 55 N N -0.494 118.191 118.700 -0.026 0.000 2.754 55 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 55 N C 0.140 175.636 175.510 -0.022 0.000 1.093 55 N CA 1.449 54.486 53.050 -0.022 0.000 0.699 55 N CB -1.658 36.818 38.487 -0.017 0.000 1.016 55 N HN 0.696 nan 8.380 nan 0.000 0.552 56 E N -1.374 118.809 120.200 -0.027 0.000 2.526 56 E HA 0.485 4.835 4.350 -0.000 0.000 0.208 56 E C 0.081 176.665 176.600 -0.027 0.000 0.997 56 E CA 0.526 56.911 56.400 -0.025 0.000 0.961 56 E CB 0.646 30.331 29.700 -0.026 0.000 1.030 56 E HN 0.491 nan 8.360 nan 0.000 0.483 57 A N 0.105 122.903 122.820 -0.037 0.000 2.610 57 A HA 0.379 4.698 4.320 -0.000 0.000 0.291 57 A C -0.964 176.579 177.584 -0.067 0.000 1.086 57 A CA -0.685 51.322 52.037 -0.050 0.000 0.677 57 A CB 1.161 20.122 19.000 -0.066 0.000 1.278 57 A HN -0.042 nan 8.150 nan 0.000 0.414 58 D N -0.383 119.961 120.400 -0.093 0.000 2.470 58 D HA 0.441 5.081 4.640 -0.000 0.000 0.238 58 D C 0.570 176.754 176.300 -0.193 0.000 1.054 58 D CA 1.434 55.374 54.000 -0.101 0.000 0.896 58 D CB 1.090 41.862 40.800 -0.047 0.000 1.118 58 D HN 0.901 nan 8.370 nan 0.000 0.497 59 A N 0.409 123.001 122.820 -0.379 0.000 2.587 59 A HA 0.665 4.985 4.320 -0.000 0.000 0.293 59 A C -1.566 175.397 177.584 -1.035 0.000 1.087 59 A CA -0.617 51.020 52.037 -0.666 0.000 0.692 59 A CB 2.439 20.937 19.000 -0.837 0.000 1.291 59 A HN -0.052 nan 8.150 nan 0.000 0.407 60 V N 0.449 119.907 119.914 -0.760 0.000 3.023 60 V HA 0.631 4.751 4.120 -0.000 0.000 0.294 60 V C -0.883 175.158 176.094 -0.089 0.000 1.324 60 V CA -0.219 61.800 62.300 -0.470 0.000 0.979 60 V CB 2.454 34.167 31.823 -0.185 0.000 1.093 60 V HN 1.146 nan 8.190 nan 0.000 0.434 61 T N 7.336 121.991 114.554 0.168 0.000 2.806 61 T HA 0.703 5.053 4.350 -0.000 0.000 0.290 61 T C -0.450 174.381 174.700 0.217 0.000 0.966 61 T CA -0.148 62.122 62.100 0.283 0.000 1.060 61 T CB 0.695 69.812 68.868 0.415 0.000 0.927 61 T HN 0.529 nan 8.240 nan 0.000 0.485 62 L N 2.184 123.534 121.223 0.211 0.000 2.370 62 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 62 L C 0.070 177.063 176.870 0.204 0.000 1.002 62 L CA -1.294 53.650 54.840 0.172 0.000 0.818 62 L CB 2.122 44.272 42.059 0.152 0.000 1.325 62 L HN 0.587 nan 8.230 nan 0.000 0.418 63 D N 1.032 121.523 120.400 0.153 0.000 2.400 63 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 63 D C 1.054 177.498 176.300 0.241 0.000 1.157 63 D CA 0.552 54.676 54.000 0.207 0.000 0.889 63 D CB 1.614 42.484 40.800 0.117 0.000 1.199 63 D HN 0.619 nan 8.370 nan 0.000 0.436 64 A N 2.931 125.922 122.820 0.285 0.000 1.948 64 A HA -0.098 4.221 4.320 -0.000 0.000 0.220 64 A C 2.117 179.947 177.584 0.411 0.000 1.177 64 A CA 1.979 54.200 52.037 0.306 0.000 0.636 64 A CB -1.336 17.732 19.000 0.114 0.000 0.815 64 A HN 0.725 nan 8.150 nan 0.000 0.449 65 G N -0.245 108.792 108.800 0.395 0.000 2.422 65 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 65 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 65 G C 1.493 176.577 174.900 0.308 0.000 1.146 65 G CA 1.062 46.396 45.100 0.390 0.000 0.769 65 G HN 0.474 nan 8.290 nan 0.000 0.547 66 L N 0.258 121.604 121.223 0.205 0.000 2.240 66 L HA 0.010 4.349 4.340 -0.000 0.000 0.211 66 L C 2.876 179.887 176.870 0.235 0.000 1.106 66 L CA 0.031 54.964 54.840 0.155 0.000 0.793 66 L CB -0.434 41.583 42.059 -0.069 0.000 0.927 66 L HN 0.049 nan 8.230 nan 0.000 0.446 67 V N -0.450 119.621 119.914 0.263 0.000 2.332 67 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 67 V C 2.320 178.595 176.094 0.301 0.000 1.055 67 V CA 1.987 64.446 62.300 0.265 0.000 1.038 67 V CB -0.647 31.354 31.823 0.296 0.000 0.651 67 V HN 0.407 nan 8.190 nan 0.000 0.450 68 Y N 1.527 121.966 120.300 0.232 0.000 2.114 68 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 68 Y C 2.397 178.479 175.900 0.303 0.000 1.143 68 Y CA 2.097 60.332 58.100 0.225 0.000 1.135 68 Y CB -0.466 38.084 38.460 0.150 0.000 0.980 68 Y HN 0.320 nan 8.280 nan 0.000 0.499 69 D N 0.139 120.679 120.400 0.233 0.000 2.123 69 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 69 D C 2.236 178.576 176.300 0.067 0.000 0.992 69 D CA 1.580 55.653 54.000 0.122 0.000 0.833 69 D CB -0.634 40.297 40.800 0.219 0.000 0.954 69 D HN 0.491 nan 8.370 nan 0.000 0.455 70 A N 0.166 123.066 122.820 0.133 0.000 2.067 70 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 70 A C 2.041 179.661 177.584 0.060 0.000 1.158 70 A CA 1.094 53.191 52.037 0.099 0.000 0.661 70 A CB -0.903 18.177 19.000 0.133 0.000 0.801 70 A HN 0.468 nan 8.150 nan 0.000 0.452 71 Y N 0.284 120.543 120.300 -0.068 0.000 2.457 71 Y HA 0.281 4.831 4.550 -0.000 0.000 0.292 71 Y C 0.482 176.305 175.900 -0.127 0.000 1.125 71 Y CA -0.244 57.804 58.100 -0.088 0.000 1.254 71 Y CB -0.372 38.035 38.460 -0.088 0.000 1.012 71 Y HN 0.137 nan 8.280 nan 0.000 0.555 72 L N 1.978 122.874 121.223 -0.544 0.000 2.461 72 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 72 L C 0.956 177.615 176.870 -0.351 0.000 1.197 72 L CA -0.165 54.324 54.840 -0.585 0.000 0.836 72 L CB 0.068 41.935 42.059 -0.320 0.000 1.105 72 L HN 0.283 nan 8.230 nan 0.000 0.477 73 A N 4.222 126.859 122.820 -0.305 0.000 2.466 73 A HA 0.265 4.584 4.320 -0.000 0.000 0.238 73 A C -1.333 176.176 177.584 -0.124 0.000 1.074 73 A CA -0.734 51.194 52.037 -0.183 0.000 0.774 73 A CB -0.305 18.609 19.000 -0.143 0.000 1.015 73 A HN 0.725 nan 8.150 nan 0.000 0.498 74 P HA 0.098 nan 4.420 nan 0.000 0.261 74 P C -0.020 177.235 177.300 -0.075 0.000 1.352 74 P CA 0.214 63.267 63.100 -0.079 0.000 0.891 74 P CB 0.052 31.718 31.700 -0.057 0.000 1.383 75 N N 1.098 119.747 118.700 -0.084 0.000 2.305 75 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 75 N C 0.115 175.588 175.510 -0.062 0.000 1.019 75 N CA 0.259 53.272 53.050 -0.062 0.000 0.869 75 N CB -0.653 37.806 38.487 -0.047 0.000 1.000 75 N HN -0.028 nan 8.380 nan 0.000 0.431 76 N N 0.450 119.088 118.700 -0.103 0.000 2.707 76 N HA -0.170 4.569 4.740 -0.000 0.000 0.253 76 N C -1.190 174.319 175.510 -0.001 0.000 0.998 76 N CA 0.235 53.232 53.050 -0.089 0.000 0.751 76 N CB -1.301 37.136 38.487 -0.083 0.000 0.920 76 N HN 0.292 nan 8.380 nan 0.000 0.539 77 L N -0.360 120.877 121.223 0.023 0.000 2.453 77 L HA 0.334 4.674 4.340 -0.000 0.000 0.261 77 L C 0.873 177.792 176.870 0.083 0.000 1.179 77 L CA -0.071 54.794 54.840 0.041 0.000 0.813 77 L CB 0.701 42.780 42.059 0.033 0.000 1.110 77 L HN 0.151 nan 8.230 nan 0.000 0.466 78 K N 2.072 122.505 120.400 0.055 0.000 2.318 78 K HA 0.468 4.788 4.320 -0.000 0.000 0.249 78 K C -2.572 174.030 176.600 0.005 0.000 0.942 78 K CA -1.780 54.540 56.287 0.054 0.000 0.808 78 K CB 1.996 34.524 32.500 0.046 0.000 1.189 78 K HN 0.311 nan 8.250 nan 0.000 0.428 79 P HA 0.005 nan 4.420 nan 0.000 0.281 79 P C 0.302 177.512 177.300 -0.150 0.000 1.252 79 P CA -0.252 62.751 63.100 -0.162 0.000 0.778 79 P CB 1.188 32.629 31.700 -0.433 0.000 0.895 80 V N 1.632 121.492 119.914 -0.090 0.000 3.473 80 V HA 0.270 4.390 4.120 -0.000 0.000 0.253 80 V C 0.373 176.461 176.094 -0.010 0.000 1.340 80 V CA 0.330 62.606 62.300 -0.040 0.000 1.103 80 V CB 0.454 32.288 31.823 0.019 0.000 0.881 80 V HN 0.203 nan 8.190 nan 0.000 0.451 81 V N 1.334 121.271 119.914 0.039 0.000 2.668 81 V HA 0.886 5.006 4.120 -0.000 0.000 0.304 81 V C -0.115 176.089 176.094 0.184 0.000 1.071 81 V CA -0.176 62.209 62.300 0.142 0.000 0.894 81 V CB 1.286 33.252 31.823 0.238 0.000 1.008 81 V HN 0.594 nan 8.190 nan 0.000 0.425 82 A N 3.677 126.639 122.820 0.237 0.000 2.312 82 A HA 0.811 5.131 4.320 -0.000 0.000 0.328 82 A C -0.123 177.694 177.584 0.389 0.000 1.158 82 A CA -0.589 51.633 52.037 0.308 0.000 0.821 82 A CB 0.730 19.938 19.000 0.347 0.000 1.170 82 A HN 0.838 nan 8.150 nan 0.000 0.490 83 E N 0.113 120.490 120.200 0.294 0.000 2.349 83 E HA 0.500 4.850 4.350 -0.000 0.000 0.262 83 E C -1.023 175.400 176.600 -0.296 0.000 1.088 83 E CA -0.041 56.349 56.400 -0.018 0.000 0.899 83 E CB 1.052 30.682 29.700 -0.115 0.000 1.044 83 E HN 0.559 nan 8.360 nan 0.000 0.420 84 F N -0.404 119.165 119.950 -0.635 0.000 2.599 84 F HA 0.583 5.109 4.527 -0.000 0.000 0.311 84 F C -1.431 173.842 175.800 -0.879 0.000 1.076 84 F CA -1.064 56.552 58.000 -0.640 0.000 0.937 84 F CB 0.566 39.422 39.000 -0.240 0.000 1.282 84 F HN 0.311 nan 8.300 nan 0.000 0.460 85 Y N 0.562 120.950 120.300 0.147 0.000 2.876 85 Y HA 0.799 5.349 4.550 -0.000 0.000 0.318 85 Y C 1.293 177.167 175.900 -0.043 0.000 1.275 85 Y CA -0.547 57.540 58.100 -0.022 0.000 1.144 85 Y CB 0.786 39.177 38.460 -0.115 0.000 1.376 85 Y HN 1.020 nan 8.280 nan 0.000 0.589 86 G N 0.509 109.294 108.800 -0.025 0.000 4.886 86 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.305 86 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.305 86 G C -0.003 174.565 174.900 -0.553 0.000 1.483 86 G CA 0.555 45.539 45.100 -0.192 0.000 1.029 86 G HN 1.531 nan 8.290 nan 0.000 0.746 87 S N -1.263 114.212 115.700 -0.375 0.000 2.611 87 S HA 0.675 5.145 4.470 -0.000 0.000 0.268 87 S C 0.292 174.882 174.600 -0.016 0.000 1.156 87 S CA 0.336 58.330 58.200 -0.343 0.000 0.817 87 S CB 1.490 64.573 63.200 -0.195 0.000 1.122 87 S HN 0.685 nan 8.310 nan 0.000 0.466 88 K N 0.431 120.878 120.400 0.077 0.000 2.217 88 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 88 K C 1.339 177.893 176.600 -0.078 0.000 1.051 88 K CA 1.494 57.828 56.287 0.078 0.000 0.952 88 K CB -0.203 32.385 32.500 0.146 0.000 0.736 88 K HN 0.620 nan 8.250 nan 0.000 0.453 89 E N 0.887 121.053 120.200 -0.056 0.000 2.106 89 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 89 E C 0.164 176.710 176.600 -0.090 0.000 0.984 89 E CA 1.026 57.388 56.400 -0.064 0.000 0.806 89 E CB 0.107 29.782 29.700 -0.042 0.000 0.750 89 E HN 0.129 nan 8.360 nan 0.000 0.458 90 D N 0.152 120.492 120.400 -0.101 0.000 2.443 90 D HA 0.127 4.767 4.640 -0.000 0.000 0.281 90 D C -2.683 173.544 176.300 -0.121 0.000 1.210 90 D CA -2.470 51.473 54.000 -0.093 0.000 0.875 90 D CB 0.624 41.395 40.800 -0.049 0.000 1.125 90 D HN -0.163 nan 8.370 nan 0.000 0.503 91 P HA 0.079 nan 4.420 nan 0.000 0.268 91 P C -0.792 176.458 177.300 -0.083 0.000 1.204 91 P CA -0.099 62.810 63.100 -0.318 0.000 0.768 91 P CB 0.906 32.047 31.700 -0.931 0.000 0.842 92 Q N 0.967 120.785 119.800 0.031 0.000 2.333 92 Q HA 0.311 4.651 4.340 -0.000 0.000 0.268 92 Q C 0.427 176.503 176.000 0.128 0.000 1.007 92 Q CA -0.489 55.329 55.803 0.025 0.000 0.810 92 Q CB 1.353 29.916 28.738 -0.293 0.000 1.264 92 Q HN 0.446 nan 8.270 nan 0.000 0.452 93 T N -0.636 114.078 114.554 0.268 0.000 3.287 93 T HA 0.408 4.758 4.350 -0.000 0.000 0.253 93 T C -0.211 174.721 174.700 0.386 0.000 0.975 93 T CA -0.291 61.980 62.100 0.284 0.000 0.912 93 T CB -0.688 68.311 68.868 0.218 0.000 1.071 93 T HN 0.445 nan 8.240 nan 0.000 0.578 94 F N -0.948 119.119 119.950 0.195 0.000 2.741 94 F HA 0.771 5.298 4.527 -0.000 0.000 0.313 94 F C -1.768 174.078 175.800 0.076 0.000 1.153 94 F CA -2.405 55.614 58.000 0.032 0.000 0.931 94 F CB 0.853 39.740 39.000 -0.188 0.000 1.335 94 F HN 0.109 nan 8.300 nan 0.000 0.460 95 Y N -1.403 118.724 120.300 -0.289 0.000 2.655 95 Y HA 0.764 5.314 4.550 -0.000 0.000 0.336 95 Y C -2.236 173.450 175.900 -0.356 0.000 1.154 95 Y CA -2.426 55.397 58.100 -0.461 0.000 1.055 95 Y CB 0.801 39.034 38.460 -0.378 0.000 1.295 95 Y HN 0.617 nan 8.280 nan 0.000 0.465 96 Y N 1.249 121.610 120.300 0.101 0.000 2.320 96 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 96 Y C 0.302 176.320 175.900 0.197 0.000 1.055 96 Y CA -0.799 57.307 58.100 0.010 0.000 1.143 96 Y CB 1.598 39.937 38.460 -0.201 0.000 1.193 96 Y HN 0.868 nan 8.280 nan 0.000 0.477 97 A N 3.692 126.703 122.820 0.318 0.000 2.320 97 A HA 0.688 5.008 4.320 -0.000 0.000 0.287 97 A C -0.360 177.441 177.584 0.362 0.000 1.181 97 A CA -0.446 51.786 52.037 0.326 0.000 0.831 97 A CB -0.133 19.019 19.000 0.253 0.000 1.102 97 A HN 0.734 nan 8.150 nan 0.000 0.513 98 V N -0.955 119.162 119.914 0.338 0.000 3.102 98 V HA 0.951 5.071 4.120 -0.000 0.000 0.312 98 V C -0.059 176.215 176.094 0.300 0.000 1.135 98 V CA -0.548 61.937 62.300 0.310 0.000 1.022 98 V CB 1.687 33.669 31.823 0.264 0.000 1.056 98 V HN 1.591 nan 8.190 nan 0.000 0.436 99 A N 2.059 125.026 122.820 0.246 0.000 2.328 99 A HA 0.776 5.096 4.320 -0.000 0.000 0.318 99 A C -0.498 177.110 177.584 0.041 0.000 1.347 99 A CA -0.541 51.577 52.037 0.136 0.000 0.842 99 A CB 0.603 19.749 19.000 0.243 0.000 1.148 99 A HN 1.171 nan 8.150 nan 0.000 0.499 100 V N 3.418 123.334 119.914 0.003 0.000 2.546 100 V HA 0.548 4.667 4.120 -0.000 0.000 0.284 100 V C 0.460 176.564 176.094 0.017 0.000 1.050 100 V CA -0.059 62.275 62.300 0.056 0.000 0.981 100 V CB 1.014 32.919 31.823 0.138 0.000 0.990 100 V HN 0.977 nan 8.190 nan 0.000 0.474 101 V N 1.948 121.888 119.914 0.043 0.000 3.181 101 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 101 V C -0.679 175.391 176.094 -0.040 0.000 1.214 101 V CA -1.355 60.934 62.300 -0.020 0.000 1.053 101 V CB 2.134 33.857 31.823 -0.167 0.000 1.069 101 V HN 0.713 nan 8.190 nan 0.000 0.441 102 K N 1.097 121.401 120.400 -0.160 0.000 2.174 102 K HA 0.404 4.724 4.320 -0.000 0.000 0.275 102 K C -0.306 176.144 176.600 -0.251 0.000 1.015 102 K CA -0.607 55.472 56.287 -0.345 0.000 0.933 102 K CB 1.476 33.759 32.500 -0.361 0.000 1.025 102 K HN 0.766 nan 8.250 nan 0.000 0.463 103 K N 1.998 122.248 120.400 -0.252 0.000 2.485 103 K HA -0.132 4.188 4.320 -0.000 0.000 0.277 103 K C -0.476 176.039 176.600 -0.142 0.000 0.990 103 K CA 0.589 56.778 56.287 -0.164 0.000 0.994 103 K CB 0.293 32.718 32.500 -0.125 0.000 0.906 103 K HN 0.607 nan 8.250 nan 0.000 0.488 104 D N 1.300 121.630 120.400 -0.117 0.000 3.076 104 D HA -0.171 4.468 4.640 -0.000 0.000 0.218 104 D C 0.582 176.840 176.300 -0.069 0.000 1.156 104 D CA 1.492 55.441 54.000 -0.085 0.000 0.921 104 D CB -1.508 39.253 40.800 -0.065 0.000 1.113 104 D HN 0.638 nan 8.370 nan 0.000 0.418 105 S N -0.623 115.017 115.700 -0.099 0.000 2.515 105 S HA 0.229 4.699 4.470 -0.000 0.000 0.231 105 S C 1.714 176.370 174.600 0.093 0.000 0.987 105 S CA 0.917 59.119 58.200 0.003 0.000 0.936 105 S CB 0.362 63.588 63.200 0.043 0.000 0.766 105 S HN 1.073 nan 8.310 nan 0.000 0.528 106 G N 1.484 110.264 108.800 -0.034 0.000 2.272 106 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.280 106 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.280 106 G C -0.275 174.721 174.900 0.160 0.000 1.067 106 G CA 0.260 45.383 45.100 0.037 0.000 0.902 106 G HN 1.234 nan 8.290 nan 0.000 0.500 107 F N -2.715 117.234 119.950 -0.001 0.000 2.665 107 F HA 0.807 5.333 4.527 -0.000 0.000 0.308 107 F C -0.496 175.320 175.800 0.027 0.000 1.112 107 F CA -1.651 56.356 58.000 0.013 0.000 0.972 107 F CB 0.895 39.904 39.000 0.015 0.000 1.295 107 F HN 0.109 nan 8.300 nan 0.000 0.440 108 Q N 1.929 121.842 119.800 0.188 0.000 2.286 108 Q HA 0.373 4.713 4.340 -0.000 0.000 0.250 108 Q C 0.880 177.030 176.000 0.250 0.000 1.021 108 Q CA -0.984 54.889 55.803 0.116 0.000 0.930 108 Q CB 1.602 30.386 28.738 0.077 0.000 1.266 108 Q HN 1.043 nan 8.270 nan 0.000 0.491 109 M N 1.953 121.668 119.600 0.192 0.000 2.106 109 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 109 M C 1.025 177.461 176.300 0.227 0.000 1.068 109 M CA 2.057 57.498 55.300 0.235 0.000 1.100 109 M CB -0.380 32.323 32.600 0.171 0.000 1.351 109 M HN 0.656 nan 8.290 nan 0.000 0.404 110 N N -0.515 118.284 118.700 0.165 0.000 2.501 110 N HA -0.082 4.657 4.740 -0.000 0.000 0.195 110 N C 0.198 175.795 175.510 0.146 0.000 1.213 110 N CA 0.531 53.665 53.050 0.140 0.000 0.864 110 N CB -0.499 38.042 38.487 0.091 0.000 0.999 110 N HN 0.606 nan 8.380 nan 0.000 0.454 111 Q N -0.290 119.622 119.800 0.187 0.000 2.115 111 Q HA 0.332 4.671 4.340 -0.000 0.000 0.249 111 Q C 0.711 176.767 176.000 0.094 0.000 0.830 111 Q CA -0.127 55.759 55.803 0.139 0.000 1.104 111 Q CB 0.481 29.323 28.738 0.174 0.000 1.207 111 Q HN 0.279 nan 8.270 nan 0.000 0.464 112 L N 0.184 121.510 121.223 0.171 0.000 2.395 112 L HA 0.060 4.400 4.340 -0.000 0.000 0.218 112 L C 1.221 177.949 176.870 -0.237 0.000 1.130 112 L CA 0.400 55.327 54.840 0.146 0.000 0.826 112 L CB -0.002 42.369 42.059 0.519 0.000 0.941 112 L HN 0.197 nan 8.230 nan 0.000 0.451 113 R N 0.505 120.692 120.500 -0.523 0.000 2.538 113 R HA 0.108 4.448 4.340 -0.000 0.000 0.282 113 R C 1.068 177.010 176.300 -0.597 0.000 1.009 113 R CA 1.016 56.430 56.100 -1.144 0.000 1.063 113 R CB 0.197 30.084 30.300 -0.688 0.000 0.945 113 R HN 0.281 nan 8.270 nan 0.000 0.414 114 G N 2.793 111.257 108.800 -0.560 0.000 2.179 114 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 114 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 114 G C -0.161 174.637 174.900 -0.170 0.000 0.977 114 G CA 0.249 45.187 45.100 -0.269 0.000 0.641 114 G HN 0.517 nan 8.290 nan 0.000 0.533 115 K N 0.232 120.550 120.400 -0.138 0.000 2.148 115 K HA 0.592 4.912 4.320 -0.000 0.000 0.239 115 K C 0.431 177.060 176.600 0.048 0.000 1.018 115 K CA -0.429 55.779 56.287 -0.133 0.000 0.923 115 K CB 0.721 33.025 32.500 -0.327 0.000 1.117 115 K HN 0.257 nan 8.250 nan 0.000 0.477 116 K N 0.909 121.260 120.400 -0.083 0.000 2.206 116 K HA 0.262 4.582 4.320 -0.000 0.000 0.264 116 K C -0.406 176.036 176.600 -0.263 0.000 0.967 116 K CA -0.427 55.796 56.287 -0.105 0.000 0.844 116 K CB 1.464 33.914 32.500 -0.085 0.000 1.099 116 K HN 0.673 nan 8.250 nan 0.000 0.441 117 S N 0.703 116.156 115.700 -0.411 0.000 2.503 117 S HA 0.499 4.969 4.470 -0.000 0.000 0.301 117 S C -0.409 173.982 174.600 -0.348 0.000 1.087 117 S CA -0.869 56.997 58.200 -0.557 0.000 1.042 117 S CB 0.958 63.527 63.200 -1.051 0.000 1.043 117 S HN 0.574 nan 8.310 nan 0.000 0.489 118 c N 4.087 122.435 118.600 -0.419 0.000 2.301 118 c HA 0.607 5.177 4.570 -0.000 0.000 0.323 118 c C -0.058 173.888 174.090 -0.240 0.000 1.265 118 c CA -0.640 55.545 56.329 -0.239 0.000 1.503 118 c CB -0.777 41.588 42.510 -0.242 0.000 2.195 118 c HN 0.880 nan 8.230 nan 0.000 0.477 119 H N 1.303 120.466 119.070 0.155 0.000 2.529 119 H HA 0.257 4.813 4.556 -0.000 0.000 0.348 119 H C 1.063 176.463 175.328 0.119 0.000 1.152 119 H CA -0.044 56.149 56.048 0.243 0.000 1.202 119 H CB 1.850 31.822 29.762 0.350 0.000 1.562 119 H HN 0.705 nan 8.280 nan 0.000 0.515 120 T N 0.140 114.795 114.554 0.168 0.000 2.788 120 T HA 0.086 4.436 4.350 -0.000 0.000 0.268 120 T C 1.022 175.626 174.700 -0.161 0.000 1.044 120 T CA 0.755 62.791 62.100 -0.107 0.000 1.139 120 T CB 0.095 68.779 68.868 -0.306 0.000 0.867 120 T HN 0.799 nan 8.240 nan 0.000 0.454 121 G N 0.310 109.120 108.800 0.016 0.000 2.404 121 G HA2 0.423 4.383 3.960 -0.000 0.000 0.298 121 G HA3 0.423 4.383 3.960 -0.000 0.000 0.298 121 G C -1.718 173.164 174.900 -0.029 0.000 1.577 121 G CA -0.895 44.210 45.100 0.009 0.000 0.847 121 G HN 0.432 nan 8.290 nan 0.000 0.598 122 L N 1.579 122.694 121.223 -0.179 0.000 2.499 122 L HA 0.488 4.827 4.340 -0.000 0.000 0.273 122 L C 1.592 178.233 176.870 -0.381 0.000 1.195 122 L CA 2.413 56.897 54.840 -0.594 0.000 0.882 122 L CB 0.730 42.446 42.059 -0.572 0.000 1.133 122 L HN 2.300 nan 8.230 nan 0.000 0.483 123 G N 3.312 111.820 108.800 -0.487 0.000 2.179 123 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 123 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 123 G C 0.646 175.615 174.900 0.116 0.000 0.977 123 G CA 0.370 45.439 45.100 -0.052 0.000 0.641 123 G HN 0.654 nan 8.290 nan 0.000 0.533 124 R N 0.624 121.197 120.500 0.123 0.000 2.500 124 R HA 0.596 4.936 4.340 -0.000 0.000 0.275 124 R C 1.618 178.076 176.300 0.264 0.000 1.051 124 R CA 0.061 56.246 56.100 0.143 0.000 1.088 124 R CB 0.777 31.090 30.300 0.023 0.000 1.063 124 R HN 0.176 nan 8.270 nan 0.000 0.511 125 S N 1.608 117.471 115.700 0.272 0.000 2.426 125 S HA -0.268 4.202 4.470 -0.000 0.000 0.220 125 S C 1.949 176.705 174.600 0.260 0.000 1.040 125 S CA 1.740 60.115 58.200 0.292 0.000 1.094 125 S CB -0.385 62.902 63.200 0.145 0.000 1.072 125 S HN 0.794 nan 8.310 nan 0.000 0.415 126 A N 1.035 124.031 122.820 0.294 0.000 1.969 126 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 126 A C 2.233 180.013 177.584 0.328 0.000 1.169 126 A CA 1.664 53.898 52.037 0.327 0.000 0.635 126 A CB -1.174 18.113 19.000 0.479 0.000 0.810 126 A HN 0.563 nan 8.150 nan 0.000 0.445 127 G N -3.138 105.851 108.800 0.314 0.000 2.623 127 G HA2 0.047 4.007 3.960 -0.000 0.000 0.214 127 G HA3 0.047 4.007 3.960 -0.000 0.000 0.214 127 G C 1.112 176.306 174.900 0.490 0.000 1.138 127 G CA 0.875 46.202 45.100 0.378 0.000 0.794 127 G HN 0.631 nan 8.290 nan 0.000 0.535 128 W N -0.391 120.984 121.300 0.125 0.000 5.240 128 W HA 0.039 4.699 4.660 -0.000 0.000 0.175 128 W C 1.282 177.803 176.519 0.004 0.000 1.922 128 W CA 0.239 57.614 57.345 0.051 0.000 2.107 128 W CB -0.445 29.027 29.460 0.020 0.000 0.882 128 W HN 0.049 nan 8.180 nan 0.000 1.029 129 N N 1.855 120.705 118.700 0.251 0.000 2.037 129 N HA -0.217 4.523 4.740 -0.000 0.000 0.196 129 N C 1.537 177.021 175.510 -0.042 0.000 1.034 129 N CA 2.577 55.680 53.050 0.089 0.000 0.861 129 N CB -0.832 37.753 38.487 0.164 0.000 1.039 129 N HN 0.110 nan 8.380 nan 0.000 0.427 130 I N 1.422 122.014 120.570 0.036 0.000 2.133 130 I HA -0.130 4.040 4.170 -0.000 0.000 0.238 130 I C -0.604 175.455 176.117 -0.098 0.000 1.074 130 I CA 1.272 62.579 61.300 0.012 0.000 1.342 130 I CB -2.414 35.646 38.000 0.100 0.000 1.053 130 I HN 0.108 nan 8.210 nan 0.000 0.404 131 P HA -0.131 nan 4.420 nan 0.000 0.215 131 P C 1.956 179.018 177.300 -0.398 0.000 1.157 131 P CA 1.494 64.365 63.100 -0.382 0.000 0.863 131 P CB -0.036 31.086 31.700 -0.964 0.000 0.787 132 I N 0.207 120.470 120.570 -0.511 0.000 2.394 132 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 132 I C 2.696 178.624 176.117 -0.315 0.000 1.136 132 I CA 1.585 62.560 61.300 -0.541 0.000 1.425 132 I CB -2.269 35.131 38.000 -1.000 0.000 1.079 132 I HN 0.018 nan 8.210 nan 0.000 0.425 133 G N 0.832 109.477 108.800 -0.259 0.000 2.422 133 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 133 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 133 G C 1.835 176.668 174.900 -0.113 0.000 1.146 133 G CA 0.327 45.323 45.100 -0.173 0.000 0.769 133 G HN 0.333 nan 8.290 nan 0.000 0.547 134 L N -0.351 120.802 121.223 -0.116 0.000 2.179 134 L HA 0.180 4.520 4.340 -0.000 0.000 0.208 134 L C 2.366 179.180 176.870 -0.093 0.000 1.096 134 L CA 0.386 55.180 54.840 -0.076 0.000 0.779 134 L CB -0.095 41.936 42.059 -0.046 0.000 0.922 134 L HN 0.165 nan 8.230 nan 0.000 0.443 135 L N -2.196 118.925 121.223 -0.170 0.000 2.592 135 L HA -0.058 4.282 4.340 -0.000 0.000 0.227 135 L C 2.102 178.769 176.870 -0.338 0.000 1.127 135 L CA -0.142 54.525 54.840 -0.288 0.000 0.884 135 L CB -0.407 41.387 42.059 -0.441 0.000 1.065 135 L HN 0.141 nan 8.230 nan 0.000 0.457 136 Y N 1.058 121.170 120.300 -0.313 0.000 2.030 136 Y HA -0.420 4.130 4.550 -0.000 0.000 0.272 136 Y C 2.539 178.296 175.900 -0.239 0.000 1.185 136 Y CA 2.060 59.996 58.100 -0.273 0.000 1.120 136 Y CB -0.503 37.840 38.460 -0.196 0.000 0.955 136 Y HN 0.190 nan 8.280 nan 0.000 0.495 137 c N 0.555 119.043 118.600 -0.188 0.000 2.449 137 c HA -0.097 4.473 4.570 -0.000 0.000 0.283 137 c C 2.089 176.036 174.090 -0.238 0.000 1.453 137 c CA 0.787 56.983 56.329 -0.221 0.000 1.779 137 c CB -1.090 41.385 42.510 -0.059 0.000 1.779 137 c HN 0.570 nan 8.230 nan 0.000 0.546 138 D N 0.789 121.016 120.400 -0.289 0.000 2.323 138 D HA 0.088 4.728 4.640 -0.000 0.000 0.209 138 D C 0.801 176.927 176.300 -0.290 0.000 0.973 138 D CA 0.405 54.265 54.000 -0.234 0.000 0.874 138 D CB -0.064 40.591 40.800 -0.242 0.000 0.930 138 D HN 0.463 nan 8.370 nan 0.000 0.521 139 L N 2.909 123.829 121.223 -0.505 0.000 2.461 139 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 139 L C -1.899 174.848 176.870 -0.205 0.000 1.197 139 L CA -1.351 53.246 54.840 -0.404 0.000 0.836 139 L CB -0.079 41.673 42.059 -0.511 0.000 1.105 139 L HN -0.156 nan 8.230 nan 0.000 0.477 140 P HA 0.132 nan 4.420 nan 0.000 0.275 140 P C -0.943 176.306 177.300 -0.085 0.000 1.228 140 P CA -0.444 62.624 63.100 -0.054 0.000 0.786 140 P CB 0.823 32.522 31.700 -0.002 0.000 0.927 141 E N 2.818 122.976 120.200 -0.071 0.000 2.343 141 E HA 0.254 4.604 4.350 -0.000 0.000 0.269 141 E C -1.566 175.018 176.600 -0.027 0.000 1.047 141 E CA -1.565 54.798 56.400 -0.061 0.000 0.874 141 E CB -0.096 29.575 29.700 -0.048 0.000 1.033 141 E HN 0.462 nan 8.360 nan 0.000 0.409 142 P HA 0.118 nan 4.420 nan 0.000 0.276 142 P C -0.339 176.941 177.300 -0.033 0.000 1.230 142 P CA -0.167 62.925 63.100 -0.014 0.000 0.776 142 P CB 0.951 32.659 31.700 0.013 0.000 0.888 143 R N 0.992 121.454 120.500 -0.063 0.000 2.313 143 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 143 R C 0.178 176.483 176.300 0.009 0.000 0.958 143 R CA 0.359 56.392 56.100 -0.111 0.000 1.047 143 R CB 0.049 30.158 30.300 -0.317 0.000 0.955 143 R HN 0.363 nan 8.270 nan 0.000 0.481 144 K N 1.328 121.754 120.400 0.044 0.000 2.345 144 K HA 0.277 4.597 4.320 -0.000 0.000 0.255 144 K C -2.437 174.205 176.600 0.071 0.000 0.934 144 K CA -2.182 54.149 56.287 0.073 0.000 0.801 144 K CB 1.642 34.193 32.500 0.085 0.000 1.137 144 K HN -0.158 nan 8.250 nan 0.000 0.424 145 P HA 0.008 nan 4.420 nan 0.000 0.271 145 P C 0.484 177.792 177.300 0.013 0.000 1.216 145 P CA -0.457 62.685 63.100 0.071 0.000 0.776 145 P CB 0.935 32.711 31.700 0.126 0.000 0.881 146 L N 3.279 124.527 121.223 0.042 0.000 2.043 146 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 146 L C 2.094 178.969 176.870 0.007 0.000 1.075 146 L CA 2.078 56.960 54.840 0.071 0.000 0.752 146 L CB -1.027 41.139 42.059 0.180 0.000 0.891 146 L HN 0.335 nan 8.230 nan 0.000 0.432 147 E N -0.457 119.635 120.200 -0.179 0.000 2.085 147 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 147 E C 2.169 178.535 176.600 -0.390 0.000 0.994 147 E CA 1.529 57.671 56.400 -0.429 0.000 0.801 147 E CB -0.224 28.661 29.700 -1.360 0.000 0.743 147 E HN 0.298 nan 8.360 nan 0.000 0.453 148 K N 0.364 120.551 120.400 -0.355 0.000 2.103 148 K HA 0.078 4.398 4.320 -0.000 0.000 0.204 148 K C 1.819 178.444 176.600 0.042 0.000 1.052 148 K CA 1.183 57.469 56.287 -0.002 0.000 0.945 148 K CB -0.376 32.223 32.500 0.164 0.000 0.722 148 K HN 0.114 nan 8.250 nan 0.000 0.443 149 A N -0.005 122.816 122.820 0.000 0.000 1.933 149 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 149 A C 2.236 179.822 177.584 0.003 0.000 1.175 149 A CA 1.690 53.718 52.037 -0.016 0.000 0.628 149 A CB -0.626 18.322 19.000 -0.085 0.000 0.814 149 A HN 0.113 nan 8.150 nan 0.000 0.444 150 V N -0.306 119.624 119.914 0.027 0.000 2.453 150 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 150 V C 3.014 179.272 176.094 0.274 0.000 1.048 150 V CA 1.723 64.086 62.300 0.104 0.000 1.049 150 V CB -1.049 30.859 31.823 0.140 0.000 0.672 150 V HN 0.598 nan 8.190 nan 0.000 0.457 151 A N 0.428 123.385 122.820 0.228 0.000 1.972 151 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 151 A C 2.023 179.732 177.584 0.208 0.000 1.169 151 A CA 1.902 54.091 52.037 0.254 0.000 0.635 151 A CB -0.538 18.595 19.000 0.221 0.000 0.810 151 A HN 0.596 nan 8.150 nan 0.000 0.446 152 N N -1.284 117.506 118.700 0.149 0.000 2.300 152 N HA -0.054 4.685 4.740 -0.000 0.000 0.179 152 N C 1.367 176.924 175.510 0.079 0.000 1.016 152 N CA 1.052 54.163 53.050 0.101 0.000 0.876 152 N CB -0.495 38.035 38.487 0.072 0.000 0.979 152 N HN 0.529 nan 8.380 nan 0.000 0.432 153 F N 1.015 120.898 119.950 -0.111 0.000 2.084 153 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 153 F C 0.558 176.199 175.800 -0.265 0.000 1.111 153 F CA 0.792 58.627 58.000 -0.275 0.000 1.224 153 F CB -0.263 38.433 39.000 -0.507 0.000 0.991 153 F HN -0.241 nan 8.300 nan 0.000 0.471 154 F N 0.059 120.053 119.950 0.073 0.000 2.368 154 F HA 0.210 4.737 4.527 -0.000 0.000 0.308 154 F C 1.524 177.302 175.800 -0.036 0.000 1.198 154 F CA -0.185 57.796 58.000 -0.031 0.000 1.130 154 F CB 0.294 39.384 39.000 0.149 0.000 1.300 154 F HN -0.113 nan 8.300 nan 0.000 0.537 155 S N -0.529 115.273 115.700 0.170 0.000 2.537 155 S HA 0.616 5.086 4.470 -0.000 0.000 0.246 155 S C 0.003 174.659 174.600 0.093 0.000 1.036 155 S CA -0.000 58.246 58.200 0.078 0.000 1.041 155 S CB -0.570 62.634 63.200 0.007 0.000 0.799 155 S HN 1.283 nan 8.310 nan 0.000 0.456 156 G N 0.088 108.980 108.800 0.153 0.000 2.521 156 G HA2 0.356 4.316 3.960 -0.000 0.000 0.589 156 G HA3 0.356 4.316 3.960 -0.000 0.000 0.589 156 G C -0.891 174.079 174.900 0.116 0.000 1.501 156 G CA -0.536 44.637 45.100 0.122 0.000 0.887 156 G HN 0.542 nan 8.290 nan 0.000 0.654 157 S N -1.143 114.641 115.700 0.141 0.000 2.705 157 S HA 0.793 5.263 4.470 -0.000 0.000 0.280 157 S C -1.009 173.694 174.600 0.172 0.000 1.174 157 S CA -0.267 58.019 58.200 0.144 0.000 0.823 157 S CB 1.952 65.311 63.200 0.265 0.000 1.162 157 S HN 1.928 nan 8.310 nan 0.000 0.487 158 c N 2.097 120.830 118.600 0.221 0.000 2.407 158 c HA 0.820 5.390 4.570 -0.000 0.000 0.328 158 c C -0.322 173.962 174.090 0.324 0.000 1.137 158 c CA -0.216 56.249 56.329 0.227 0.000 1.390 158 c CB -1.014 41.598 42.510 0.169 0.000 1.989 158 c HN 0.913 nan 8.230 nan 0.000 0.432 159 A N 7.732 130.702 122.820 0.250 0.000 2.802 159 A HA 0.666 4.986 4.320 -0.000 0.000 0.344 159 A C -2.714 174.944 177.584 0.124 0.000 1.215 159 A CA -1.187 50.952 52.037 0.169 0.000 0.821 159 A CB 0.102 19.113 19.000 0.018 0.000 1.099 159 A HN 0.704 nan 8.150 nan 0.000 0.479 160 P HA 0.158 nan 4.420 nan 0.000 0.263 160 P C 0.511 177.920 177.300 0.183 0.000 1.175 160 P CA 0.518 63.766 63.100 0.248 0.000 0.761 160 P CB 0.202 32.162 31.700 0.433 0.000 0.794 161 c N 0.709 119.411 118.600 0.170 0.000 5.538 161 c HA -0.130 4.440 4.570 -0.000 0.000 0.254 161 c C 1.237 175.372 174.090 0.075 0.000 1.712 161 c CA 0.255 56.667 56.329 0.139 0.000 1.530 161 c CB -2.527 40.119 42.510 0.227 0.000 2.410 161 c HN 0.806 nan 8.230 nan 0.000 0.564 162 A N 0.866 123.717 122.820 0.053 0.000 2.366 162 A HA 0.458 4.778 4.320 -0.000 0.000 0.249 162 A C 0.253 177.918 177.584 0.136 0.000 1.084 162 A CA 0.693 52.775 52.037 0.075 0.000 0.794 162 A CB 0.178 19.215 19.000 0.062 0.000 1.034 162 A HN 0.494 nan 8.150 nan 0.000 0.491 163 D N 1.439 121.963 120.400 0.206 0.000 2.352 163 D HA 0.229 4.869 4.640 -0.000 0.000 0.245 163 D C 1.349 177.680 176.300 0.051 0.000 1.224 163 D CA 0.681 54.728 54.000 0.080 0.000 0.879 163 D CB 0.880 41.666 40.800 -0.024 0.000 1.057 163 D HN 0.532 nan 8.370 nan 0.000 0.491 164 G N 2.955 111.782 108.800 0.045 0.000 2.509 164 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 164 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 164 G C 1.378 176.271 174.900 -0.012 0.000 1.124 164 G CA 0.628 45.756 45.100 0.048 0.000 0.776 164 G HN 0.483 nan 8.290 nan 0.000 0.547 165 T N 0.724 115.234 114.554 -0.073 0.000 2.809 165 T HA -0.036 4.314 4.350 -0.000 0.000 0.260 165 T C 1.886 176.476 174.700 -0.183 0.000 1.039 165 T CA 1.224 63.263 62.100 -0.101 0.000 1.141 165 T CB -0.111 68.697 68.868 -0.099 0.000 0.869 165 T HN 0.186 nan 8.240 nan 0.000 0.437 166 D N 0.432 120.600 120.400 -0.387 0.000 2.213 166 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 166 D C -0.105 175.789 176.300 -0.678 0.000 0.961 166 D CA 0.773 54.367 54.000 -0.676 0.000 0.853 166 D CB 0.051 40.152 40.800 -1.166 0.000 0.967 166 D HN 0.387 nan 8.370 nan 0.000 0.496 167 F N 0.831 120.811 119.950 0.049 0.000 2.523 167 F HA 0.280 4.807 4.527 -0.000 0.000 0.322 167 F C -1.611 174.231 175.800 0.072 0.000 1.361 167 F CA -2.553 55.487 58.000 0.067 0.000 1.151 167 F CB 1.030 40.076 39.000 0.076 0.000 1.391 167 F HN -0.202 nan 8.300 nan 0.000 0.566 168 P HA -0.261 nan 4.420 nan 0.000 0.216 168 P C 1.230 178.617 177.300 0.145 0.000 1.154 168 P CA 1.689 64.861 63.100 0.119 0.000 0.865 168 P CB 0.416 32.163 31.700 0.077 0.000 0.789 169 Q N -0.814 119.087 119.800 0.167 0.000 2.364 169 Q HA -0.000 4.339 4.340 -0.000 0.000 0.207 169 Q C 2.215 178.330 176.000 0.192 0.000 0.970 169 Q CA 0.571 56.473 55.803 0.165 0.000 0.888 169 Q CB -0.366 28.471 28.738 0.165 0.000 0.951 169 Q HN 0.363 nan 8.270 nan 0.000 0.469 170 L N -0.885 120.471 121.223 0.222 0.000 2.552 170 L HA -0.082 4.258 4.340 -0.000 0.000 0.227 170 L C 1.189 178.175 176.870 0.194 0.000 1.146 170 L CA 0.200 55.175 54.840 0.225 0.000 0.858 170 L CB 0.186 42.381 42.059 0.227 0.000 0.969 170 L HN 0.295 nan 8.230 nan 0.000 0.451 171 c N -1.854 116.848 118.600 0.169 0.000 3.255 171 c HA 0.085 4.655 4.570 -0.000 0.000 0.282 171 c C 2.186 176.357 174.090 0.135 0.000 1.441 171 c CA -0.651 55.769 56.329 0.151 0.000 1.785 171 c CB -0.252 42.336 42.510 0.130 0.000 2.583 171 c HN 0.488 nan 8.230 nan 0.000 0.615 172 Q N 0.888 120.765 119.800 0.128 0.000 2.135 172 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 172 Q C 1.582 177.645 176.000 0.104 0.000 0.981 172 Q CA 1.544 57.410 55.803 0.105 0.000 0.856 172 Q CB 0.065 28.861 28.738 0.097 0.000 0.902 172 Q HN 0.509 nan 8.270 nan 0.000 0.425 173 L N -0.579 120.711 121.223 0.111 0.000 2.446 173 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 173 L C 0.655 177.656 176.870 0.218 0.000 1.116 173 L CA 0.429 55.330 54.840 0.103 0.000 0.844 173 L CB 0.523 42.593 42.059 0.018 0.000 0.970 173 L HN 0.473 nan 8.230 nan 0.000 0.457 174 c N -3.548 115.186 118.600 0.223 0.000 3.430 174 c HA 0.486 5.056 4.570 -0.000 0.000 0.268 174 c C -2.669 171.521 174.090 0.166 0.000 1.101 174 c CA -2.352 54.135 56.329 0.264 0.000 1.286 174 c CB -0.273 42.444 42.510 0.345 0.000 1.795 174 c HN 0.022 nan 8.230 nan 0.000 0.569 175 P HA 0.241 nan 4.420 nan 0.000 0.259 175 P C 1.336 178.682 177.300 0.078 0.000 1.163 175 P CA 2.966 66.120 63.100 0.091 0.000 0.760 175 P CB 0.147 31.889 31.700 0.070 0.000 0.762 176 G N 2.704 111.548 108.800 0.073 0.000 2.258 176 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.233 176 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.233 176 G C 0.525 175.470 174.900 0.075 0.000 1.006 176 G CA -0.206 44.929 45.100 0.059 0.000 0.620 176 G HN 0.670 nan 8.290 nan 0.000 0.511 177 c N 1.126 119.790 118.600 0.106 0.000 4.028 177 c HA 0.021 4.591 4.570 -0.000 0.000 0.300 177 c C 1.833 175.993 174.090 0.117 0.000 1.399 177 c CA 0.464 56.873 56.329 0.132 0.000 2.051 177 c CB -2.106 40.479 42.510 0.126 0.000 1.318 177 c HN 2.027 nan 8.230 nan 0.000 0.696 178 G N -0.198 108.659 108.800 0.094 0.000 2.321 178 G HA2 0.217 4.177 3.960 -0.000 0.000 0.237 178 G HA3 0.217 4.177 3.960 -0.000 0.000 0.237 178 G C 0.596 175.515 174.900 0.033 0.000 1.282 178 G CA 0.467 45.589 45.100 0.037 0.000 0.886 178 G HN 1.037 nan 8.290 nan 0.000 0.528 179 c N 3.400 121.972 118.600 -0.048 0.000 2.285 179 c HA 0.668 5.238 4.570 -0.000 0.000 0.361 179 c C 1.016 174.763 174.090 -0.572 0.000 1.361 179 c CA 0.022 56.302 56.329 -0.081 0.000 1.775 179 c CB -2.783 39.774 42.510 0.078 0.000 2.409 179 c HN 0.965 nan 8.230 nan 0.000 0.572 180 S N -1.566 113.544 115.700 -0.984 0.000 2.636 180 S HA 0.294 4.764 4.470 -0.000 0.000 0.268 180 S C 0.607 174.721 174.600 -0.811 0.000 1.159 180 S CA 0.404 57.954 58.200 -1.083 0.000 0.815 180 S CB 0.653 63.606 63.200 -0.411 0.000 1.130 180 S HN 0.449 nan 8.310 nan 0.000 0.471 181 T N -0.189 114.185 114.554 -0.300 0.000 3.098 181 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 181 T C 1.670 176.456 174.700 0.142 0.000 1.145 181 T CA 0.868 63.051 62.100 0.138 0.000 1.092 181 T CB -0.842 68.247 68.868 0.369 0.000 0.908 181 T HN 0.516 nan 8.240 nan 0.000 0.526 182 L N 0.720 121.929 121.223 -0.023 0.000 2.131 182 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 182 L C 1.425 178.303 176.870 0.012 0.000 1.092 182 L CA 0.632 55.457 54.840 -0.024 0.000 0.759 182 L CB -0.563 41.442 42.059 -0.090 0.000 0.903 182 L HN 0.326 nan 8.230 nan 0.000 0.435 183 N N 0.871 119.578 118.700 0.013 0.000 2.406 183 N HA -0.026 4.714 4.740 -0.000 0.000 0.251 183 N C 1.004 176.577 175.510 0.104 0.000 1.069 183 N CA -0.086 52.998 53.050 0.057 0.000 0.947 183 N CB 1.100 39.655 38.487 0.113 0.000 1.111 183 N HN 0.237 nan 8.380 nan 0.000 0.497 184 Q N 2.873 122.655 119.800 -0.030 0.000 2.368 184 Q HA -0.165 4.175 4.340 -0.000 0.000 0.210 184 Q C -0.159 175.857 176.000 0.025 0.000 0.982 184 Q CA 1.488 57.245 55.803 -0.076 0.000 0.884 184 Q CB -0.212 28.357 28.738 -0.282 0.000 0.933 184 Q HN 0.591 nan 8.270 nan 0.000 0.460 185 Y N -0.389 120.007 120.300 0.160 0.000 2.571 185 Y HA 0.290 4.840 4.550 -0.000 0.000 0.275 185 Y C -0.199 175.810 175.900 0.182 0.000 1.179 185 Y CA -1.976 56.210 58.100 0.143 0.000 1.242 185 Y CB -0.140 38.384 38.460 0.108 0.000 1.126 185 Y HN 0.151 nan 8.280 nan 0.000 0.524 186 F N 0.925 120.995 119.950 0.201 0.000 2.389 186 F HA 0.561 5.088 4.527 -0.000 0.000 0.337 186 F C 0.991 176.859 175.800 0.114 0.000 1.112 186 F CA 0.557 58.642 58.000 0.142 0.000 1.192 186 F CB 0.434 39.502 39.000 0.112 0.000 1.185 186 F HN 0.285 nan 8.300 nan 0.000 0.552 187 G N 4.303 112.541 108.800 -0.936 0.000 2.796 187 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.226 187 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.226 187 G C -0.106 174.626 174.900 -0.280 0.000 1.381 187 G CA 0.069 44.722 45.100 -0.745 0.000 0.867 187 G HN 0.810 nan 8.290 nan 0.000 0.552 188 Y N 0.416 120.645 120.300 -0.118 0.000 2.070 188 Y HA -0.099 4.451 4.550 -0.000 0.000 0.280 188 Y C 3.446 179.358 175.900 0.020 0.000 1.148 188 Y CA 2.532 60.605 58.100 -0.045 0.000 1.125 188 Y CB -0.805 37.600 38.460 -0.091 0.000 0.975 188 Y HN 0.439 nan 8.280 nan 0.000 0.492 189 S N -0.489 115.333 115.700 0.203 0.000 2.453 189 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 189 S C 2.284 177.024 174.600 0.234 0.000 1.005 189 S CA 0.836 59.148 58.200 0.185 0.000 0.949 189 S CB -0.731 62.538 63.200 0.114 0.000 0.774 189 S HN 0.644 nan 8.310 nan 0.000 0.510 190 G N 1.442 110.364 108.800 0.203 0.000 2.394 190 G HA2 0.022 3.982 3.960 -0.000 0.000 0.215 190 G HA3 0.022 3.982 3.960 -0.000 0.000 0.215 190 G C 1.551 176.603 174.900 0.254 0.000 1.165 190 G CA 0.692 45.958 45.100 0.277 0.000 0.784 190 G HN 0.542 nan 8.290 nan 0.000 0.535 191 A N 0.373 123.282 122.820 0.148 0.000 1.933 191 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 191 A C 2.154 179.752 177.584 0.024 0.000 1.175 191 A CA 1.542 53.617 52.037 0.062 0.000 0.628 191 A CB -0.538 18.504 19.000 0.069 0.000 0.814 191 A HN 0.389 nan 8.150 nan 0.000 0.444 192 F N 0.551 120.496 119.950 -0.009 0.000 2.146 192 F HA -0.091 4.435 4.527 -0.000 0.000 0.298 192 F C 2.146 177.927 175.800 -0.031 0.000 1.096 192 F CA 2.071 60.042 58.000 -0.047 0.000 1.275 192 F CB -0.138 38.821 39.000 -0.069 0.000 1.008 192 F HN 0.186 nan 8.300 nan 0.000 0.480 193 K N -0.376 120.055 120.400 0.051 0.000 2.097 193 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 193 K C 2.456 178.979 176.600 -0.128 0.000 1.049 193 K CA 1.414 57.733 56.287 0.054 0.000 0.933 193 K CB -0.745 31.951 32.500 0.326 0.000 0.717 193 K HN 0.495 nan 8.250 nan 0.000 0.442 194 c N 0.841 119.197 118.600 -0.407 0.000 2.413 194 c HA -0.104 4.466 4.570 -0.000 0.000 0.277 194 c C 2.476 176.272 174.090 -0.490 0.000 1.265 194 c CA 0.821 56.586 56.329 -0.941 0.000 1.752 194 c CB -0.889 41.102 42.510 -0.865 0.000 1.998 194 c HN 0.619 nan 8.230 nan 0.000 0.489 195 L N 1.504 122.489 121.223 -0.398 0.000 2.023 195 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 195 L C 2.606 179.309 176.870 -0.279 0.000 1.073 195 L CA 2.388 57.033 54.840 -0.324 0.000 0.745 195 L CB -1.129 40.730 42.059 -0.334 0.000 0.900 195 L HN 0.374 nan 8.230 nan 0.000 0.435 196 K N -0.593 119.565 120.400 -0.404 0.000 2.032 196 K HA -0.223 4.096 4.320 -0.000 0.000 0.209 196 K C 1.607 178.154 176.600 -0.089 0.000 1.048 196 K CA 1.962 58.118 56.287 -0.219 0.000 0.927 196 K CB -0.211 32.114 32.500 -0.292 0.000 0.712 196 K HN 0.377 nan 8.250 nan 0.000 0.441 197 D N -0.920 119.433 120.400 -0.078 0.000 2.309 197 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 197 D C 1.066 177.346 176.300 -0.032 0.000 0.968 197 D CA 1.347 55.344 54.000 -0.004 0.000 0.882 197 D CB 0.169 41.024 40.800 0.093 0.000 0.918 197 D HN 0.592 nan 8.370 nan 0.000 0.503 198 G N -0.264 108.485 108.800 -0.086 0.000 2.141 198 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.231 198 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.231 198 G C 1.169 176.019 174.900 -0.082 0.000 0.984 198 G CA 0.635 45.688 45.100 -0.077 0.000 0.660 198 G HN 0.506 nan 8.290 nan 0.000 0.525 199 A N -0.334 122.412 122.820 -0.122 0.000 1.929 199 A HA 0.592 4.912 4.320 -0.000 0.000 0.216 199 A C 1.727 179.230 177.584 -0.135 0.000 1.176 199 A CA 2.209 54.175 52.037 -0.118 0.000 0.628 199 A CB -0.174 18.720 19.000 -0.178 0.000 0.816 199 A HN 1.849 nan 8.150 nan 0.000 0.444 200 G N -1.963 106.725 108.800 -0.186 0.000 2.568 200 G HA2 0.465 4.425 3.960 -0.000 0.000 0.313 200 G HA3 0.465 4.425 3.960 -0.000 0.000 0.313 200 G C -0.522 174.294 174.900 -0.141 0.000 1.227 200 G CA -0.099 44.894 45.100 -0.178 0.000 0.979 200 G HN 0.039 nan 8.290 nan 0.000 0.486 201 D N -1.268 119.057 120.400 -0.124 0.000 2.355 201 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 201 D C 0.302 176.633 176.300 0.052 0.000 1.010 201 D CA 0.619 54.610 54.000 -0.015 0.000 0.875 201 D CB 1.572 42.326 40.800 -0.076 0.000 0.966 201 D HN 0.136 nan 8.370 nan 0.000 0.512 202 V N 0.119 119.954 119.914 -0.133 0.000 2.932 202 V HA 0.665 4.785 4.120 -0.000 0.000 0.307 202 V C -1.827 173.971 176.094 -0.493 0.000 1.147 202 V CA -0.789 61.357 62.300 -0.256 0.000 0.951 202 V CB 2.094 33.745 31.823 -0.287 0.000 1.031 202 V HN 0.030 nan 8.190 nan 0.000 0.426 203 A N 5.632 128.185 122.820 -0.445 0.000 2.319 203 A HA 0.841 5.161 4.320 -0.000 0.000 0.310 203 A C -1.225 176.141 177.584 -0.362 0.000 1.152 203 A CA -0.346 51.475 52.037 -0.361 0.000 0.783 203 A CB 0.725 19.653 19.000 -0.120 0.000 1.184 203 A HN 0.731 nan 8.150 nan 0.000 0.474 204 F N 3.271 123.209 119.950 -0.020 0.000 2.377 204 F HA 0.442 4.969 4.527 -0.000 0.000 0.360 204 F C 0.812 176.703 175.800 0.152 0.000 1.147 204 F CA -0.121 57.923 58.000 0.073 0.000 1.170 204 F CB 0.824 39.860 39.000 0.060 0.000 1.339 204 F HN 0.519 nan 8.300 nan 0.000 0.552 205 V N 0.161 120.269 119.914 0.323 0.000 3.426 205 V HA 0.673 4.793 4.120 -0.000 0.000 0.305 205 V C -0.550 175.739 176.094 0.326 0.000 1.350 205 V CA -1.287 61.238 62.300 0.376 0.000 1.013 205 V CB 1.688 33.682 31.823 0.285 0.000 1.191 205 V HN 0.434 nan 8.190 nan 0.000 0.479 206 K N -0.400 120.076 120.400 0.127 0.000 2.245 206 K HA 0.485 4.805 4.320 -0.000 0.000 0.234 206 K C 1.179 177.713 176.600 -0.109 0.000 1.021 206 K CA 0.011 56.300 56.287 0.002 0.000 0.898 206 K CB 0.893 33.167 32.500 -0.377 0.000 1.163 206 K HN 0.892 nan 8.250 nan 0.000 0.459 207 H N -0.260 118.716 119.070 -0.157 0.000 2.456 207 H HA -0.093 4.463 4.556 -0.000 0.000 0.296 207 H C 1.166 176.331 175.328 -0.271 0.000 1.079 207 H CA 1.848 57.692 56.048 -0.340 0.000 1.322 207 H CB -0.170 29.065 29.762 -0.879 0.000 1.388 207 H HN 0.666 nan 8.280 nan 0.000 0.538 208 S N 0.119 115.340 115.700 -0.797 0.000 2.524 208 S HA -0.016 4.454 4.470 -0.000 0.000 0.216 208 S C 1.749 176.178 174.600 -0.286 0.000 0.987 208 S CA 0.388 58.319 58.200 -0.447 0.000 0.909 208 S CB -0.306 62.508 63.200 -0.644 0.000 0.781 208 S HN 0.374 nan 8.310 nan 0.000 0.521 209 T N 3.256 117.580 114.554 -0.383 0.000 2.624 209 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 209 T C 1.561 175.923 174.700 -0.564 0.000 1.041 209 T CA 1.781 63.652 62.100 -0.382 0.000 1.159 209 T CB -0.580 68.137 68.868 -0.252 0.000 0.863 209 T HN 0.478 nan 8.240 nan 0.000 0.434 210 I N -0.043 120.118 120.570 -0.682 0.000 2.361 210 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 210 I C 1.692 177.327 176.117 -0.805 0.000 1.133 210 I CA 1.407 62.079 61.300 -1.047 0.000 1.413 210 I CB -0.115 37.348 38.000 -0.894 0.000 1.073 210 I HN 0.151 nan 8.210 nan 0.000 0.424 211 F N 1.116 120.852 119.950 -0.356 0.000 2.234 211 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 211 F C 2.378 178.031 175.800 -0.246 0.000 1.087 211 F CA 1.106 58.960 58.000 -0.243 0.000 1.340 211 F CB -0.485 38.410 39.000 -0.175 0.000 1.031 211 F HN 0.083 nan 8.300 nan 0.000 0.500 212 E N -0.315 119.797 120.200 -0.147 0.000 2.347 212 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 212 E C 1.383 177.871 176.600 -0.186 0.000 1.008 212 E CA 0.548 56.855 56.400 -0.156 0.000 0.852 212 E CB -0.095 29.495 29.700 -0.182 0.000 0.783 212 E HN 0.450 nan 8.360 nan 0.000 0.505 213 N N -0.289 118.222 118.700 -0.315 0.000 2.273 213 N HA 0.118 4.858 4.740 -0.000 0.000 0.192 213 N C -0.199 175.194 175.510 -0.196 0.000 1.132 213 N CA 0.281 53.165 53.050 -0.276 0.000 0.887 213 N CB 1.245 39.460 38.487 -0.452 0.000 1.048 213 N HN 0.031 nan 8.380 nan 0.000 0.490 214 L N 0.794 121.874 121.223 -0.240 0.000 2.415 214 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 214 L C 0.835 177.656 176.870 -0.081 0.000 0.984 214 L CA -0.385 54.374 54.840 -0.136 0.000 0.853 214 L CB 1.948 43.904 42.059 -0.171 0.000 1.215 214 L HN -0.129 nan 8.230 nan 0.000 0.419 215 A N 2.646 125.448 122.820 -0.031 0.000 1.968 215 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 215 A C 0.823 178.420 177.584 0.022 0.000 1.169 215 A CA 0.879 52.917 52.037 0.003 0.000 0.638 215 A CB -0.189 18.811 19.000 0.000 0.000 0.812 215 A HN 0.699 nan 8.150 nan 0.000 0.446 216 N N 0.023 118.733 118.700 0.017 0.000 2.455 216 N HA 0.132 4.872 4.740 -0.000 0.000 0.280 216 N C 0.537 176.067 175.510 0.034 0.000 1.055 216 N CA -0.146 52.920 53.050 0.028 0.000 0.961 216 N CB 1.589 40.092 38.487 0.027 0.000 1.121 216 N HN 0.375 nan 8.380 nan 0.000 0.476 217 K N 2.283 122.712 120.400 0.048 0.000 2.103 217 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 217 K C 1.608 178.238 176.600 0.049 0.000 1.048 217 K CA 1.285 57.606 56.287 0.056 0.000 0.930 217 K CB -0.024 32.515 32.500 0.065 0.000 0.716 217 K HN 0.612 nan 8.250 nan 0.000 0.444 218 A N 1.627 124.473 122.820 0.043 0.000 1.948 218 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 218 A C 1.606 179.226 177.584 0.059 0.000 1.177 218 A CA 2.115 54.178 52.037 0.043 0.000 0.636 218 A CB -0.438 18.582 19.000 0.035 0.000 0.815 218 A HN 0.424 nan 8.150 nan 0.000 0.449 219 D N -0.872 119.568 120.400 0.067 0.000 2.162 219 D HA -0.051 4.589 4.640 -0.000 0.000 0.203 219 D C 2.151 178.555 176.300 0.174 0.000 0.967 219 D CA 0.753 54.820 54.000 0.111 0.000 0.840 219 D CB -0.309 40.546 40.800 0.092 0.000 0.972 219 D HN 0.453 nan 8.370 nan 0.000 0.482 220 R N 0.825 121.376 120.500 0.085 0.000 2.148 220 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 220 R C 1.249 177.635 176.300 0.143 0.000 1.103 220 R CA 0.695 56.828 56.100 0.056 0.000 0.983 220 R CB -0.018 30.220 30.300 -0.103 0.000 0.874 220 R HN 0.124 nan 8.270 nan 0.000 0.451 221 D N 0.802 121.263 120.400 0.102 0.000 2.351 221 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 221 D C 1.334 177.673 176.300 0.064 0.000 0.968 221 D CA 0.913 54.957 54.000 0.074 0.000 0.899 221 D CB 0.099 40.926 40.800 0.046 0.000 0.907 221 D HN 0.142 nan 8.370 nan 0.000 0.514 222 Q N -0.419 119.440 119.800 0.099 0.000 2.365 222 Q HA 0.049 4.389 4.340 -0.000 0.000 0.203 222 Q C -0.290 175.559 176.000 -0.253 0.000 0.929 222 Q CA 0.158 55.924 55.803 -0.062 0.000 0.948 222 Q CB 0.066 28.746 28.738 -0.096 0.000 1.043 222 Q HN 0.389 nan 8.270 nan 0.000 0.505 223 Y N -0.451 119.838 120.300 -0.017 0.000 2.570 223 Y HA 0.462 5.012 4.550 -0.000 0.000 0.345 223 Y C 0.458 176.339 175.900 -0.031 0.000 1.014 223 Y CA -0.967 57.123 58.100 -0.018 0.000 1.063 223 Y CB 1.782 40.257 38.460 0.025 0.000 1.272 223 Y HN -0.145 nan 8.280 nan 0.000 0.477 224 E N 0.801 121.065 120.200 0.106 0.000 2.459 224 E HA 0.668 5.018 4.350 -0.000 0.000 0.275 224 E C -1.728 174.901 176.600 0.049 0.000 0.987 224 E CA -1.027 55.400 56.400 0.044 0.000 0.828 224 E CB 2.779 32.462 29.700 -0.028 0.000 1.428 224 E HN 0.362 nan 8.360 nan 0.000 0.457 225 L N 1.301 122.547 121.223 0.038 0.000 2.354 225 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 225 L C -0.896 175.990 176.870 0.027 0.000 1.005 225 L CA -0.904 53.971 54.840 0.057 0.000 0.819 225 L CB 1.356 43.479 42.059 0.106 0.000 1.311 225 L HN 0.269 nan 8.230 nan 0.000 0.423 226 L N 1.906 123.156 121.223 0.046 0.000 2.265 226 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 226 L C -0.486 176.429 176.870 0.075 0.000 1.058 226 L CA -0.459 54.408 54.840 0.045 0.000 0.809 226 L CB 1.168 43.279 42.059 0.087 0.000 1.179 226 L HN 0.647 nan 8.230 nan 0.000 0.429 227 c N 2.998 121.625 118.600 0.045 0.000 2.351 227 c HA 0.276 4.846 4.570 -0.000 0.000 0.359 227 c C 1.977 176.088 174.090 0.035 0.000 1.193 227 c CA -0.813 55.535 56.329 0.032 0.000 2.270 227 c CB 1.116 43.628 42.510 0.005 0.000 2.369 227 c HN 0.812 nan 8.230 nan 0.000 0.553 228 L N 1.432 122.663 121.223 0.014 0.000 2.362 228 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 228 L C 1.737 178.616 176.870 0.014 0.000 1.134 228 L CA 1.274 56.125 54.840 0.018 0.000 0.807 228 L CB -0.470 41.584 42.059 -0.007 0.000 0.927 228 L HN 0.816 nan 8.230 nan 0.000 0.447 229 D N -1.641 118.762 120.400 0.005 0.000 2.336 229 D HA -0.092 4.548 4.640 -0.000 0.000 0.228 229 D C 0.085 176.393 176.300 0.014 0.000 1.120 229 D CA -0.180 53.823 54.000 0.005 0.000 0.839 229 D CB -0.410 40.387 40.800 -0.006 0.000 0.932 229 D HN 0.132 nan 8.370 nan 0.000 0.509 230 N N 0.255 118.971 118.700 0.027 0.000 2.758 230 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 230 N C -0.517 175.004 175.510 0.018 0.000 1.076 230 N CA 1.414 54.484 53.050 0.034 0.000 0.696 230 N CB -1.958 36.553 38.487 0.039 0.000 0.979 230 N HN 0.682 nan 8.380 nan 0.000 0.550 231 T N -3.136 111.422 114.554 0.007 0.000 2.864 231 T HA 0.751 5.101 4.350 -0.000 0.000 0.289 231 T C -0.015 174.676 174.700 -0.015 0.000 1.082 231 T CA -0.960 61.135 62.100 -0.007 0.000 1.009 231 T CB 2.714 71.577 68.868 -0.008 0.000 1.234 231 T HN 0.157 nan 8.240 nan 0.000 0.526 232 R N 0.169 120.653 120.500 -0.028 0.000 2.778 232 R HA 0.744 5.084 4.340 -0.000 0.000 0.277 232 R C -0.683 175.606 176.300 -0.018 0.000 0.977 232 R CA -1.031 55.049 56.100 -0.033 0.000 0.950 232 R CB 2.142 32.400 30.300 -0.070 0.000 1.165 232 R HN 0.593 nan 8.270 nan 0.000 0.474 233 K N 1.288 121.687 120.400 -0.003 0.000 2.480 233 K HA 0.439 4.759 4.320 -0.000 0.000 0.258 233 K C -2.746 173.868 176.600 0.023 0.000 0.990 233 K CA -2.111 54.179 56.287 0.006 0.000 0.857 233 K CB 2.308 34.813 32.500 0.008 0.000 1.384 233 K HN 0.249 nan 8.250 nan 0.000 0.446 234 P HA -0.077 nan 4.420 nan 0.000 0.269 234 P C 0.927 178.278 177.300 0.086 0.000 1.209 234 P CA -0.311 62.817 63.100 0.047 0.000 0.776 234 P CB 0.531 32.255 31.700 0.040 0.000 0.876 235 V N -0.772 119.200 119.914 0.097 0.000 2.688 235 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 235 V C 1.097 177.394 176.094 0.339 0.000 1.084 235 V CA 1.889 64.272 62.300 0.138 0.000 1.103 235 V CB -1.117 30.676 31.823 -0.051 0.000 0.688 235 V HN 0.370 nan 8.190 nan 0.000 0.480 236 D N 0.701 121.278 120.400 0.294 0.000 2.317 236 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 236 D C 1.566 177.845 176.300 -0.035 0.000 0.966 236 D CA 0.985 55.166 54.000 0.301 0.000 0.876 236 D CB 0.002 40.914 40.800 0.186 0.000 0.927 236 D HN 0.686 nan 8.370 nan 0.000 0.519 237 E N 0.404 120.586 120.200 -0.029 0.000 2.349 237 E HA 0.002 4.352 4.350 -0.000 0.000 0.201 237 E C 0.882 177.388 176.600 -0.158 0.000 1.087 237 E CA -0.315 55.993 56.400 -0.154 0.000 1.128 237 E CB -0.069 29.593 29.700 -0.064 0.000 1.188 237 E HN 0.445 nan 8.360 nan 0.000 0.445 238 Y N 0.024 120.335 120.300 0.019 0.000 2.256 238 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 238 Y C 1.580 177.399 175.900 -0.135 0.000 1.155 238 Y CA 0.747 58.842 58.100 -0.010 0.000 1.203 238 Y CB -0.430 38.053 38.460 0.038 0.000 0.980 238 Y HN -0.131 nan 8.280 nan 0.000 0.530 239 K N 0.142 120.237 120.400 -0.508 0.000 2.360 239 K HA -0.120 4.200 4.320 -0.000 0.000 0.201 239 K C 0.342 176.922 176.600 -0.033 0.000 1.046 239 K CA 1.404 57.443 56.287 -0.414 0.000 0.945 239 K CB -0.103 32.142 32.500 -0.425 0.000 0.750 239 K HN 0.509 nan 8.250 nan 0.000 0.464 240 D N -0.905 119.466 120.400 -0.048 0.000 2.535 240 D HA 0.062 4.702 4.640 -0.000 0.000 0.229 240 D C -0.624 175.654 176.300 -0.037 0.000 1.238 240 D CA 0.114 54.093 54.000 -0.034 0.000 0.824 240 D CB 0.660 41.425 40.800 -0.057 0.000 1.045 240 D HN 0.037 nan 8.370 nan 0.000 0.500 241 c N 2.694 121.305 118.600 0.019 0.000 3.079 241 c HA 0.154 4.723 4.570 -0.000 0.000 0.246 241 c C -0.797 173.368 174.090 0.125 0.000 1.025 241 c CA -0.468 55.874 56.329 0.021 0.000 1.081 241 c CB -0.920 41.617 42.510 0.044 0.000 1.757 241 c HN 0.417 nan 8.230 nan 0.000 0.646 242 H N 0.771 119.895 119.070 0.089 0.000 2.894 242 H HA 0.490 5.046 4.556 -0.000 0.000 0.368 242 H C 0.082 175.501 175.328 0.152 0.000 1.181 242 H CA -0.889 55.251 56.048 0.154 0.000 1.146 242 H CB 0.886 30.769 29.762 0.202 0.000 1.839 242 H HN 0.284 nan 8.280 nan 0.000 0.557 243 L N 0.078 121.475 121.223 0.290 0.000 2.209 243 L HA 0.337 4.677 4.340 -0.000 0.000 0.207 243 L C 0.945 177.948 176.870 0.220 0.000 1.094 243 L CA 1.172 56.128 54.840 0.192 0.000 0.790 243 L CB -0.140 42.039 42.059 0.201 0.000 0.932 243 L HN 0.832 nan 8.230 nan 0.000 0.447 244 A N -0.916 122.150 122.820 0.409 0.000 2.441 244 A HA 0.446 4.766 4.320 -0.000 0.000 0.295 244 A C -1.604 176.158 177.584 0.296 0.000 0.992 244 A CA -0.684 51.573 52.037 0.367 0.000 0.603 244 A CB 0.730 19.835 19.000 0.174 0.000 1.385 244 A HN 0.055 nan 8.150 nan 0.000 0.470 245 Q N -0.208 119.665 119.800 0.122 0.000 2.274 245 Q HA 0.638 4.978 4.340 -0.000 0.000 0.260 245 Q C -0.506 175.384 176.000 -0.184 0.000 0.974 245 Q CA -0.836 54.917 55.803 -0.082 0.000 0.876 245 Q CB 2.398 31.045 28.738 -0.152 0.000 1.297 245 Q HN 1.357 nan 8.270 nan 0.000 0.446 246 V N -1.061 118.623 119.914 -0.383 0.000 2.962 246 V HA 0.667 4.787 4.120 -0.000 0.000 0.313 246 V C -2.855 172.918 176.094 -0.534 0.000 1.099 246 V CA -3.037 58.908 62.300 -0.591 0.000 0.971 246 V CB 1.717 33.086 31.823 -0.758 0.000 1.028 246 V HN 0.563 nan 8.190 nan 0.000 0.430 247 P HA 0.236 nan 4.420 nan 0.000 0.269 247 P C 0.052 177.392 177.300 0.067 0.000 1.209 247 P CA 0.190 63.183 63.100 -0.179 0.000 0.776 247 P CB 0.416 31.968 31.700 -0.248 0.000 0.876 248 S N 1.714 117.622 115.700 0.348 0.000 2.580 248 S HA 0.075 4.545 4.470 -0.000 0.000 0.266 248 S C 0.162 175.106 174.600 0.574 0.000 1.354 248 S CA -0.692 57.908 58.200 0.667 0.000 1.008 248 S CB -0.039 63.514 63.200 0.589 0.000 0.898 248 S HN 0.374 nan 8.310 nan 0.000 0.555 249 Q N 0.872 121.040 119.800 0.612 0.000 2.373 249 Q HA 0.396 4.736 4.340 -0.000 0.000 0.255 249 Q C 0.285 176.535 176.000 0.417 0.000 0.980 249 Q CA 0.008 56.090 55.803 0.465 0.000 0.882 249 Q CB 0.821 29.814 28.738 0.425 0.000 1.249 249 Q HN 0.895 nan 8.270 nan 0.000 0.438 250 T N -2.637 112.122 114.554 0.342 0.000 2.896 250 T HA 0.519 4.869 4.350 -0.000 0.000 0.297 250 T C -0.452 174.384 174.700 0.228 0.000 1.108 250 T CA -0.855 61.403 62.100 0.264 0.000 1.004 250 T CB 1.183 70.104 68.868 0.088 0.000 1.159 250 T HN 0.253 nan 8.240 nan 0.000 0.499 251 V N 2.673 122.717 119.914 0.217 0.000 2.530 251 V HA 0.554 4.674 4.120 -0.000 0.000 0.282 251 V C 0.707 176.829 176.094 0.047 0.000 1.048 251 V CA -0.435 61.967 62.300 0.170 0.000 0.997 251 V CB 0.722 32.691 31.823 0.242 0.000 0.987 251 V HN 0.952 nan 8.190 nan 0.000 0.477 252 V N 2.137 122.051 119.914 -0.001 0.000 2.919 252 V HA 1.093 5.213 4.120 -0.000 0.000 0.316 252 V C -0.093 175.968 176.094 -0.054 0.000 1.077 252 V CA -0.413 61.879 62.300 -0.013 0.000 0.977 252 V CB 1.590 33.427 31.823 0.025 0.000 1.039 252 V HN 1.203 nan 8.190 nan 0.000 0.441 253 A N 2.376 125.177 122.820 -0.031 0.000 2.588 253 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 253 A C -0.369 177.205 177.584 -0.016 0.000 1.136 253 A CA -1.194 50.819 52.037 -0.040 0.000 0.681 253 A CB 1.283 20.265 19.000 -0.030 0.000 1.282 253 A HN 0.904 nan 8.150 nan 0.000 0.421 254 R N 0.017 120.506 120.500 -0.018 0.000 2.694 254 R HA 0.254 4.594 4.340 -0.000 0.000 0.268 254 R C 1.275 177.577 176.300 0.003 0.000 1.061 254 R CA 0.561 56.656 56.100 -0.008 0.000 1.133 254 R CB 0.721 31.014 30.300 -0.012 0.000 1.020 254 R HN 0.776 nan 8.270 nan 0.000 0.475 255 S N 1.613 117.317 115.700 0.007 0.000 2.395 255 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 255 S C 0.812 175.420 174.600 0.012 0.000 1.027 255 S CA 0.576 58.785 58.200 0.015 0.000 0.965 255 S CB 0.255 63.465 63.200 0.018 0.000 0.812 255 S HN 0.518 nan 8.310 nan 0.000 0.482 256 M N 0.838 120.442 119.600 0.006 0.000 2.205 256 M HA 0.497 4.976 4.480 -0.000 0.000 0.344 256 M C 0.506 176.808 176.300 0.005 0.000 1.085 256 M CA 0.317 55.621 55.300 0.006 0.000 1.001 256 M CB 1.090 33.691 32.600 0.003 0.000 1.626 256 M HN 0.386 nan 8.290 nan 0.000 0.442 257 G N 3.172 111.977 108.800 0.008 0.000 2.305 257 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 257 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 257 G C 0.496 175.400 174.900 0.007 0.000 1.036 257 G CA 0.428 45.533 45.100 0.009 0.000 0.887 257 G HN 1.106 nan 8.290 nan 0.000 0.505 258 G N -0.637 108.169 108.800 0.010 0.000 2.712 258 G HA2 0.269 4.229 3.960 -0.000 0.000 0.212 258 G HA3 0.269 4.229 3.960 -0.000 0.000 0.212 258 G C 0.956 175.865 174.900 0.015 0.000 1.142 258 G CA 0.689 45.793 45.100 0.006 0.000 0.789 258 G HN 1.027 nan 8.290 nan 0.000 0.535 259 K N 0.061 120.477 120.400 0.027 0.000 3.160 259 K HA -0.184 4.135 4.320 -0.000 0.000 0.280 259 K C 1.645 178.284 176.600 0.066 0.000 1.154 259 K CA 0.800 57.113 56.287 0.044 0.000 0.822 259 K CB -0.905 31.619 32.500 0.039 0.000 1.239 259 K HN 0.622 nan 8.250 nan 0.000 0.489 260 E N 1.389 121.627 120.200 0.063 0.000 2.160 260 E HA -0.242 4.107 4.350 -0.000 0.000 0.195 260 E C 1.239 177.924 176.600 0.142 0.000 0.991 260 E CA 2.207 58.659 56.400 0.088 0.000 0.810 260 E CB -0.168 29.567 29.700 0.058 0.000 0.742 260 E HN 0.610 nan 8.360 nan 0.000 0.466 261 D N 1.757 122.233 120.400 0.127 0.000 2.117 261 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 261 D C 2.375 178.788 176.300 0.189 0.000 0.982 261 D CA 0.916 55.017 54.000 0.170 0.000 0.828 261 D CB -0.782 40.090 40.800 0.121 0.000 0.967 261 D HN 0.319 nan 8.370 nan 0.000 0.464 262 L N -0.021 121.282 121.223 0.133 0.000 2.109 262 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 262 L C 2.826 179.777 176.870 0.135 0.000 1.086 262 L CA 0.519 55.425 54.840 0.111 0.000 0.760 262 L CB -0.333 41.774 42.059 0.080 0.000 0.910 262 L HN -0.049 nan 8.230 nan 0.000 0.437 263 I N -0.802 119.870 120.570 0.169 0.000 2.226 263 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 263 I C 2.475 178.736 176.117 0.239 0.000 1.100 263 I CA 1.679 63.108 61.300 0.216 0.000 1.374 263 I CB -0.397 37.719 38.000 0.194 0.000 1.057 263 I HN 0.524 nan 8.210 nan 0.000 0.413 264 W N 2.362 123.707 121.300 0.075 0.000 2.381 264 W HA -0.220 4.440 4.660 -0.000 0.000 0.301 264 W C 2.306 178.872 176.519 0.079 0.000 1.205 264 W CA 1.693 59.076 57.345 0.064 0.000 1.285 264 W CB -0.117 29.381 29.460 0.063 0.000 1.133 264 W HN 0.221 nan 8.180 nan 0.000 0.521 265 E N 0.854 121.005 120.200 -0.081 0.000 2.118 265 E HA -0.299 4.050 4.350 -0.000 0.000 0.195 265 E C 2.308 178.808 176.600 -0.166 0.000 0.992 265 E CA 1.698 57.985 56.400 -0.189 0.000 0.804 265 E CB -0.469 29.226 29.700 -0.009 0.000 0.741 265 E HN 0.272 nan 8.360 nan 0.000 0.458 266 L N 0.719 121.914 121.223 -0.048 0.000 2.005 266 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 266 L C 2.165 179.043 176.870 0.012 0.000 1.072 266 L CA 1.609 56.457 54.840 0.014 0.000 0.744 266 L CB -0.354 41.764 42.059 0.099 0.000 0.895 266 L HN 0.212 nan 8.230 nan 0.000 0.433 267 L N -0.366 120.816 121.223 -0.068 0.000 2.156 267 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 267 L C 2.314 179.082 176.870 -0.171 0.000 1.095 267 L CA 1.193 55.934 54.840 -0.166 0.000 0.770 267 L CB -0.753 41.009 42.059 -0.495 0.000 0.914 267 L HN 0.416 nan 8.230 nan 0.000 0.439 268 N N 0.196 118.576 118.700 -0.533 0.000 2.142 268 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 268 N C 1.910 177.288 175.510 -0.220 0.000 1.023 268 N CA 1.407 54.094 53.050 -0.604 0.000 0.852 268 N CB 0.049 37.812 38.487 -1.207 0.000 0.998 268 N HN 0.281 nan 8.380 nan 0.000 0.424 269 Q N -0.572 119.137 119.800 -0.151 0.000 2.119 269 Q HA 0.024 4.364 4.340 -0.000 0.000 0.201 269 Q C 2.019 178.093 176.000 0.122 0.000 0.972 269 Q CA 1.289 57.094 55.803 0.003 0.000 0.847 269 Q CB -0.162 28.609 28.738 0.055 0.000 0.903 269 Q HN 0.480 nan 8.270 nan 0.000 0.433 270 A N 1.840 124.750 122.820 0.151 0.000 1.908 270 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 270 A C 2.068 179.747 177.584 0.157 0.000 1.181 270 A CA 1.812 54.022 52.037 0.288 0.000 0.627 270 A CB -0.646 18.605 19.000 0.417 0.000 0.818 270 A HN 0.544 nan 8.150 nan 0.000 0.445 271 Q N -0.634 119.228 119.800 0.105 0.000 2.291 271 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 271 Q C 1.479 177.467 176.000 -0.019 0.000 0.970 271 Q CA 1.441 57.270 55.803 0.044 0.000 0.876 271 Q CB -0.328 28.479 28.738 0.115 0.000 0.935 271 Q HN 0.755 nan 8.270 nan 0.000 0.455 272 E N 0.391 120.551 120.200 -0.067 0.000 2.076 272 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 272 E C 1.658 178.083 176.600 -0.293 0.000 0.979 272 E CA 1.103 57.402 56.400 -0.169 0.000 0.807 272 E CB -0.029 29.534 29.700 -0.228 0.000 0.761 272 E HN 0.608 nan 8.360 nan 0.000 0.454 273 H N -0.870 117.994 119.070 -0.343 0.000 2.343 273 H HA -0.015 4.541 4.556 -0.000 0.000 0.303 273 H C 0.681 175.512 175.328 -0.830 0.000 1.068 273 H CA 1.193 56.804 56.048 -0.728 0.000 1.359 273 H CB 0.216 29.223 29.762 -1.258 0.000 1.402 273 H HN 0.072 nan 8.280 nan 0.000 0.515 274 F N -0.267 119.754 119.950 0.120 0.000 2.764 274 F HA 0.342 4.869 4.527 -0.000 0.000 0.310 274 F C 1.310 176.987 175.800 -0.204 0.000 1.124 274 F CA -0.262 57.725 58.000 -0.022 0.000 1.252 274 F CB 0.019 39.074 39.000 0.091 0.000 1.010 274 F HN 0.046 nan 8.300 nan 0.000 0.518 275 G N 0.076 108.847 108.800 -0.048 0.000 2.525 275 G HA2 0.132 4.091 3.960 -0.000 0.000 0.276 275 G HA3 0.132 4.091 3.960 -0.000 0.000 0.276 275 G C 0.078 174.974 174.900 -0.006 0.000 1.388 275 G CA -0.653 44.423 45.100 -0.040 0.000 1.050 275 G HN -0.126 nan 8.290 nan 0.000 0.520 276 K N 1.318 121.748 120.400 0.050 0.000 2.437 276 K HA 0.012 4.331 4.320 -0.000 0.000 0.277 276 K C 0.087 176.666 176.600 -0.035 0.000 1.073 276 K CA 0.642 56.908 56.287 -0.035 0.000 1.105 276 K CB 0.161 32.580 32.500 -0.136 0.000 0.881 276 K HN 0.611 nan 8.250 nan 0.000 0.475 277 D N 2.051 122.423 120.400 -0.045 0.000 3.077 277 D HA -0.205 4.434 4.640 -0.000 0.000 0.217 277 D C 0.667 176.953 176.300 -0.023 0.000 1.162 277 D CA 0.947 54.927 54.000 -0.032 0.000 0.943 277 D CB -0.113 40.674 40.800 -0.022 0.000 1.122 277 D HN 0.548 nan 8.370 nan 0.000 0.413 278 K N 0.026 120.412 120.400 -0.024 0.000 2.137 278 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 278 K C 1.264 177.864 176.600 -0.000 0.000 1.052 278 K CA 0.500 56.770 56.287 -0.028 0.000 0.961 278 K CB 0.386 32.852 32.500 -0.057 0.000 0.741 278 K HN 0.152 nan 8.250 nan 0.000 0.452 279 S N 0.116 115.844 115.700 0.046 0.000 2.548 279 S HA 0.325 4.795 4.470 -0.000 0.000 0.286 279 S C 0.126 174.765 174.600 0.064 0.000 1.098 279 S CA -0.705 57.559 58.200 0.108 0.000 0.930 279 S CB 1.476 64.869 63.200 0.323 0.000 1.070 279 S HN -0.093 nan 8.310 nan 0.000 0.480 280 K N 2.235 122.674 120.400 0.064 0.000 2.374 280 K HA 0.226 4.546 4.320 -0.000 0.000 0.196 280 K C 0.439 177.059 176.600 0.034 0.000 1.023 280 K CA 0.435 56.741 56.287 0.033 0.000 1.103 280 K CB 0.264 32.785 32.500 0.033 0.000 0.848 280 K HN 0.550 nan 8.250 nan 0.000 0.528 281 E N -0.751 119.481 120.200 0.053 0.000 2.206 281 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 281 E C -0.385 176.082 176.600 -0.221 0.000 0.935 281 E CA 0.320 56.717 56.400 -0.005 0.000 0.875 281 E CB 0.320 30.075 29.700 0.092 0.000 0.841 281 E HN 0.045 nan 8.360 nan 0.000 0.477 282 F N 0.255 119.946 119.950 -0.432 0.000 2.619 282 F HA 0.490 5.017 4.527 -0.000 0.000 0.308 282 F C -1.793 173.867 175.800 -0.233 0.000 1.097 282 F CA -0.859 56.796 58.000 -0.576 0.000 0.953 282 F CB 1.711 39.950 39.000 -1.268 0.000 1.287 282 F HN -0.325 nan 8.300 nan 0.000 0.446 283 Q N 4.754 123.840 119.800 -1.191 0.000 2.323 283 Q HA 0.474 4.814 4.340 -0.000 0.000 0.271 283 Q C 0.103 175.330 176.000 -1.288 0.000 1.048 283 Q CA -0.508 54.772 55.803 -0.872 0.000 0.792 283 Q CB 2.426 30.877 28.738 -0.478 0.000 1.280 283 Q HN 0.796 nan 8.270 nan 0.000 0.441 284 L N 0.836 121.462 121.223 -0.994 0.000 2.131 284 L HA 0.059 4.399 4.340 -0.000 0.000 0.206 284 L C 0.299 176.630 176.870 -0.899 0.000 1.087 284 L CA 1.011 55.212 54.840 -1.066 0.000 0.767 284 L CB 0.103 41.320 42.059 -1.404 0.000 0.917 284 L HN 0.653 nan 8.230 nan 0.000 0.441 285 F N -0.387 119.371 119.950 -0.319 0.000 2.819 285 F HA 0.239 4.765 4.527 -0.000 0.000 0.294 285 F C 0.713 176.388 175.800 -0.209 0.000 1.166 285 F CA -0.536 57.320 58.000 -0.240 0.000 1.374 285 F CB -0.395 38.408 39.000 -0.329 0.000 0.956 285 F HN -0.033 nan 8.300 nan 0.000 0.509 286 S N -1.836 113.784 115.700 -0.132 0.000 2.615 286 S HA 0.747 5.217 4.470 -0.000 0.000 0.268 286 S C -0.826 173.676 174.600 -0.164 0.000 1.146 286 S CA -0.771 57.358 58.200 -0.118 0.000 0.818 286 S CB 1.974 65.097 63.200 -0.128 0.000 1.111 286 S HN 0.022 nan 8.310 nan 0.000 0.465 287 S N 0.615 116.241 115.700 -0.122 0.000 2.578 287 S HA 0.584 5.054 4.470 -0.000 0.000 0.285 287 S C -2.620 171.879 174.600 -0.167 0.000 1.126 287 S CA -0.811 57.316 58.200 -0.122 0.000 0.878 287 S CB 1.705 64.902 63.200 -0.005 0.000 1.091 287 S HN 0.651 nan 8.310 nan 0.000 0.450 288 P HA 0.054 nan 4.420 nan 0.000 0.237 288 P C 0.489 177.565 177.300 -0.374 0.000 1.178 288 P CA 0.695 63.587 63.100 -0.347 0.000 0.766 288 P CB -0.173 31.286 31.700 -0.401 0.000 0.876 289 H N -0.811 118.253 119.070 -0.010 0.000 2.553 289 H HA 0.425 4.981 4.556 -0.000 0.000 0.265 289 H C 1.353 176.602 175.328 -0.132 0.000 0.964 289 H CA 0.975 57.009 56.048 -0.023 0.000 1.156 289 H CB 0.678 30.476 29.762 0.059 0.000 1.411 289 H HN 0.209 nan 8.280 nan 0.000 0.558 290 G N 0.387 109.168 108.800 -0.033 0.000 2.352 290 G HA2 0.091 4.051 3.960 -0.000 0.000 0.302 290 G HA3 0.091 4.051 3.960 -0.000 0.000 0.302 290 G C -1.482 173.414 174.900 -0.006 0.000 1.370 290 G CA -1.103 43.957 45.100 -0.068 0.000 0.918 290 G HN 0.016 nan 8.290 nan 0.000 0.610 291 K N 0.374 120.784 120.400 0.016 0.000 2.110 291 K HA 0.521 4.841 4.320 -0.000 0.000 0.263 291 K C -0.475 176.180 176.600 0.091 0.000 0.975 291 K CA -0.462 55.848 56.287 0.039 0.000 0.895 291 K CB 1.067 33.586 32.500 0.031 0.000 1.060 291 K HN 0.501 nan 8.250 nan 0.000 0.448 292 D N 1.223 121.681 120.400 0.096 0.000 2.751 292 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 292 D C -0.704 175.687 176.300 0.152 0.000 1.149 292 D CA 0.919 55.006 54.000 0.145 0.000 0.682 292 D CB -1.199 39.709 40.800 0.179 0.000 1.068 292 D HN 0.379 nan 8.370 nan 0.000 0.429 293 L N 0.315 121.608 121.223 0.117 0.000 2.278 293 L HA 0.284 4.624 4.340 -0.000 0.000 0.287 293 L C 1.984 178.855 176.870 0.001 0.000 1.072 293 L CA -0.496 54.403 54.840 0.098 0.000 0.819 293 L CB 0.653 42.776 42.059 0.108 0.000 1.176 293 L HN 0.170 nan 8.230 nan 0.000 0.435 294 L N 1.549 122.736 121.223 -0.060 0.000 3.271 294 L HA -0.334 4.005 4.340 -0.000 0.000 0.385 294 L C -0.357 176.104 176.870 -0.682 0.000 0.696 294 L CA 1.453 56.060 54.840 -0.389 0.000 3.118 294 L CB -1.136 40.508 42.059 -0.692 0.000 0.639 294 L HN 0.419 nan 8.230 nan 0.000 0.752 295 F N -0.942 119.119 119.950 0.185 0.000 2.643 295 F HA 0.545 5.072 4.527 -0.000 0.000 0.314 295 F C 0.340 176.277 175.800 0.227 0.000 1.096 295 F CA -0.979 57.184 58.000 0.271 0.000 0.953 295 F CB 1.184 40.387 39.000 0.339 0.000 1.345 295 F HN -0.273 nan 8.300 nan 0.000 0.468 296 K N 0.663 121.316 120.400 0.422 0.000 2.270 296 K HA 0.144 4.464 4.320 -0.000 0.000 0.276 296 K C -0.080 176.624 176.600 0.175 0.000 1.023 296 K CA -0.255 56.175 56.287 0.240 0.000 0.955 296 K CB 0.716 33.319 32.500 0.172 0.000 0.975 296 K HN 0.501 nan 8.250 nan 0.000 0.471 297 D N 0.337 120.780 120.400 0.072 0.000 2.218 297 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 297 D C 1.500 177.738 176.300 -0.102 0.000 0.976 297 D CA 1.340 55.345 54.000 0.008 0.000 0.853 297 D CB 0.049 40.828 40.800 -0.035 0.000 0.939 297 D HN 0.520 nan 8.370 nan 0.000 0.481 298 S N -0.469 115.149 115.700 -0.135 0.000 2.561 298 S HA 0.217 4.687 4.470 -0.000 0.000 0.225 298 S C 1.069 175.656 174.600 -0.022 0.000 0.977 298 S CA -0.028 58.079 58.200 -0.154 0.000 0.926 298 S CB -0.097 62.906 63.200 -0.328 0.000 0.769 298 S HN 0.222 nan 8.310 nan 0.000 0.533 299 A N 1.051 123.765 122.820 -0.177 0.000 2.386 299 A HA 0.505 4.825 4.320 -0.000 0.000 0.248 299 A C 0.439 177.294 177.584 -1.214 0.000 1.082 299 A CA -0.191 51.467 52.037 -0.632 0.000 0.789 299 A CB 0.079 18.554 19.000 -0.875 0.000 1.025 299 A HN 0.507 nan 8.150 nan 0.000 0.490 300 H N -0.421 117.827 119.070 -1.371 0.000 2.986 300 H HA 0.431 4.987 4.556 -0.000 0.000 0.267 300 H C 0.879 175.355 175.328 -1.420 0.000 1.072 300 H CA 0.868 56.232 56.048 -1.141 0.000 1.202 300 H CB 0.990 30.457 29.762 -0.491 0.000 1.535 300 H HN 1.050 nan 8.280 nan 0.000 0.522 301 G N -1.029 106.542 108.800 -2.048 0.000 2.325 301 G HA2 0.315 4.275 3.960 -0.000 0.000 0.295 301 G HA3 0.315 4.275 3.960 -0.000 0.000 0.295 301 G C -1.877 172.259 174.900 -1.273 0.000 1.274 301 G CA -0.896 43.346 45.100 -1.429 0.000 0.857 301 G HN -0.024 nan 8.290 nan 0.000 0.499 302 F N -0.503 119.474 119.950 0.045 0.000 2.577 302 F HA 0.845 5.372 4.527 -0.000 0.000 0.318 302 F C 0.144 176.296 175.800 0.586 0.000 1.065 302 F CA -0.938 57.243 58.000 0.301 0.000 0.929 302 F CB 2.324 41.527 39.000 0.338 0.000 1.237 302 F HN 0.299 nan 8.300 nan 0.000 0.468 303 L N 1.868 123.490 121.223 0.664 0.000 2.408 303 L HA 0.448 4.787 4.340 -0.000 0.000 0.268 303 L C -0.394 176.490 176.870 0.024 0.000 0.986 303 L CA -0.968 54.071 54.840 0.332 0.000 0.820 303 L CB 2.370 44.570 42.059 0.236 0.000 1.303 303 L HN 0.549 nan 8.230 nan 0.000 0.411 304 K N 1.620 121.682 120.400 -0.564 0.000 2.350 304 K HA 0.355 4.675 4.320 -0.000 0.000 0.279 304 K C -0.665 175.765 176.600 -0.285 0.000 1.027 304 K CA -0.457 55.397 56.287 -0.723 0.000 0.969 304 K CB 1.198 32.870 32.500 -1.379 0.000 0.954 304 K HN 0.318 nan 8.250 nan 0.000 0.474 305 V N 6.351 126.161 119.914 -0.172 0.000 2.686 305 V HA 0.131 4.251 4.120 -0.000 0.000 0.295 305 V C -1.960 174.089 176.094 -0.075 0.000 1.055 305 V CA -1.612 60.645 62.300 -0.073 0.000 1.050 305 V CB 0.897 32.653 31.823 -0.113 0.000 0.984 305 V HN 0.850 nan 8.190 nan 0.000 0.482 306 P HA 0.111 nan 4.420 nan 0.000 0.267 306 P C -2.564 174.727 177.300 -0.015 0.000 1.201 306 P CA -0.697 62.393 63.100 -0.016 0.000 0.775 306 P CB -0.280 31.434 31.700 0.023 0.000 0.854 307 P HA -0.018 nan 4.420 nan 0.000 0.260 307 P C 0.168 177.473 177.300 0.010 0.000 1.172 307 P CA 0.548 63.643 63.100 -0.008 0.000 0.760 307 P CB 0.095 31.792 31.700 -0.005 0.000 0.773 308 R N -0.228 120.279 120.500 0.013 0.000 4.023 308 R HA -0.247 4.093 4.340 -0.000 0.000 0.368 308 R C 0.632 176.955 176.300 0.037 0.000 1.187 308 R CA 0.648 56.763 56.100 0.025 0.000 1.089 308 R CB -2.035 28.281 30.300 0.026 0.000 1.574 308 R HN 0.509 nan 8.270 nan 0.000 0.564 309 M N 2.729 122.353 119.600 0.040 0.000 2.252 309 M HA -0.019 4.461 4.480 -0.000 0.000 0.348 309 M C 0.508 176.851 176.300 0.073 0.000 1.334 309 M CA 0.505 55.844 55.300 0.065 0.000 1.071 309 M CB 0.412 33.066 32.600 0.090 0.000 1.763 309 M HN 0.118 nan 8.290 nan 0.000 0.452 310 D N 3.931 124.383 120.400 0.087 0.000 2.466 310 D HA 0.433 5.073 4.640 -0.000 0.000 0.262 310 D C 0.791 177.144 176.300 0.088 0.000 1.177 310 D CA -0.122 53.934 54.000 0.092 0.000 1.035 310 D CB 0.563 41.431 40.800 0.114 0.000 1.105 310 D HN 0.603 nan 8.370 nan 0.000 0.551 311 A N 0.041 122.882 122.820 0.035 0.000 1.883 311 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 311 A C 1.965 179.557 177.584 0.013 0.000 1.186 311 A CA 1.575 53.639 52.037 0.046 0.000 0.624 311 A CB -0.796 18.189 19.000 -0.024 0.000 0.822 311 A HN 0.578 nan 8.150 nan 0.000 0.444 312 K N -1.189 119.075 120.400 -0.228 0.000 2.032 312 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 312 K C 2.128 178.746 176.600 0.030 0.000 1.048 312 K CA 1.665 57.892 56.287 -0.099 0.000 0.927 312 K CB -0.326 32.090 32.500 -0.141 0.000 0.712 312 K HN 0.392 nan 8.250 nan 0.000 0.441 313 M N -0.359 119.272 119.600 0.052 0.000 2.132 313 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 313 M C 2.197 178.558 176.300 0.102 0.000 1.065 313 M CA 1.442 56.789 55.300 0.079 0.000 1.122 313 M CB -1.095 31.553 32.600 0.080 0.000 1.365 313 M HN 0.147 nan 8.290 nan 0.000 0.411 314 Y N 1.507 121.829 120.300 0.037 0.000 2.114 314 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 314 Y C 2.136 178.080 175.900 0.073 0.000 1.143 314 Y CA 1.728 59.861 58.100 0.055 0.000 1.135 314 Y CB -0.608 37.891 38.460 0.065 0.000 0.980 314 Y HN 0.102 nan 8.280 nan 0.000 0.499 315 L N 0.046 121.240 121.223 -0.049 0.000 2.131 315 L HA 0.041 4.381 4.340 -0.000 0.000 0.210 315 L C 1.185 178.018 176.870 -0.060 0.000 1.092 315 L CA 0.836 55.632 54.840 -0.074 0.000 0.759 315 L CB -1.242 40.945 42.059 0.213 0.000 0.903 315 L HN 0.527 nan 8.230 nan 0.000 0.435 316 G N -2.261 106.530 108.800 -0.015 0.000 2.712 316 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.686 316 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.686 316 G C -0.259 174.681 174.900 0.066 0.000 1.181 316 G CA -0.142 44.970 45.100 0.019 0.000 0.762 316 G HN 0.038 nan 8.290 nan 0.000 0.641 317 Y N 0.470 120.756 120.300 -0.023 0.000 2.207 317 Y HA -0.130 4.420 4.550 -0.000 0.000 0.287 317 Y C 2.626 178.506 175.900 -0.033 0.000 1.156 317 Y CA 2.928 61.011 58.100 -0.028 0.000 1.182 317 Y CB 0.012 38.457 38.460 -0.026 0.000 0.979 317 Y HN 0.871 nan 8.280 nan 0.000 0.521 318 E N -1.331 118.861 120.200 -0.013 0.000 2.031 318 E HA -0.306 4.043 4.350 -0.000 0.000 0.193 318 E C 2.072 178.612 176.600 -0.101 0.000 0.994 318 E CA 1.561 57.918 56.400 -0.071 0.000 0.800 318 E CB -0.617 29.090 29.700 0.010 0.000 0.752 318 E HN 0.570 nan 8.360 nan 0.000 0.447 319 Y N 0.384 120.585 120.300 -0.165 0.000 2.293 319 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 319 Y C 1.952 177.708 175.900 -0.239 0.000 1.137 319 Y CA 1.007 59.005 58.100 -0.170 0.000 1.202 319 Y CB -0.142 38.240 38.460 -0.130 0.000 0.990 319 Y HN -0.055 nan 8.280 nan 0.000 0.537 320 V N -0.869 118.849 119.914 -0.326 0.000 2.358 320 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 320 V C 2.245 178.025 176.094 -0.524 0.000 1.047 320 V CA 2.365 64.383 62.300 -0.470 0.000 1.035 320 V CB -1.058 30.606 31.823 -0.265 0.000 0.658 320 V HN 0.396 nan 8.190 nan 0.000 0.452 321 T N 0.396 114.632 114.554 -0.529 0.000 2.746 321 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 321 T C 2.090 176.563 174.700 -0.377 0.000 1.039 321 T CA 1.535 63.338 62.100 -0.494 0.000 1.142 321 T CB -0.397 68.120 68.868 -0.585 0.000 0.866 321 T HN 0.566 nan 8.240 nan 0.000 0.444 322 A N 1.283 123.883 122.820 -0.368 0.000 1.883 322 A HA -0.064 4.255 4.320 -0.000 0.000 0.217 322 A C 2.285 179.641 177.584 -0.379 0.000 1.186 322 A CA 1.344 53.191 52.037 -0.316 0.000 0.624 322 A CB -0.790 18.056 19.000 -0.256 0.000 0.822 322 A HN 0.526 nan 8.150 nan 0.000 0.444 323 I N -1.194 119.048 120.570 -0.547 0.000 2.202 323 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 323 I C 2.808 178.706 176.117 -0.366 0.000 1.091 323 I CA 1.417 62.410 61.300 -0.513 0.000 1.368 323 I CB -0.382 37.138 38.000 -0.801 0.000 1.058 323 I HN 0.299 nan 8.210 nan 0.000 0.410 324 R N 0.716 120.997 120.500 -0.364 0.000 2.096 324 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 324 R C 2.003 178.181 176.300 -0.204 0.000 1.127 324 R CA 1.641 57.606 56.100 -0.224 0.000 0.968 324 R CB -0.440 29.747 30.300 -0.188 0.000 0.861 324 R HN 0.507 nan 8.270 nan 0.000 0.440 325 N N 0.331 118.887 118.700 -0.240 0.000 2.244 325 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 325 N C 1.683 176.997 175.510 -0.328 0.000 1.016 325 N CA 0.442 53.347 53.050 -0.241 0.000 0.866 325 N CB 0.013 38.370 38.487 -0.218 0.000 0.980 325 N HN 0.050 nan 8.380 nan 0.000 0.430 326 L N 1.787 122.819 121.223 -0.319 0.000 2.027 326 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 326 L C 1.919 178.582 176.870 -0.345 0.000 1.074 326 L CA 1.602 56.219 54.840 -0.372 0.000 0.745 326 L CB -0.219 41.698 42.059 -0.237 0.000 0.898 326 L HN -0.007 nan 8.230 nan 0.000 0.433 327 R N -1.089 119.293 120.500 -0.195 0.000 2.189 327 R HA -0.071 4.269 4.340 -0.000 0.000 0.218 327 R C 1.379 177.614 176.300 -0.108 0.000 1.074 327 R CA 0.883 56.924 56.100 -0.098 0.000 0.991 327 R CB -0.009 30.276 30.300 -0.025 0.000 0.883 327 R HN 0.454 nan 8.270 nan 0.000 0.457 328 E N -0.271 119.830 120.200 -0.166 0.000 3.880 328 E HA 0.267 4.617 4.350 -0.000 0.000 0.303 328 E C -0.005 176.472 176.600 -0.206 0.000 0.829 328 E CA 0.572 56.897 56.400 -0.126 0.000 1.350 328 E CB -0.260 29.387 29.700 -0.088 0.000 2.520 328 E HN 0.089 nan 8.360 nan 0.000 0.506 329 G N 0.037 108.730 108.800 -0.178 0.000 3.226 329 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.668 329 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.668 329 G C 0.093 174.947 174.900 -0.076 0.000 1.647 329 G CA 0.516 45.509 45.100 -0.179 0.000 1.202 329 G HN 0.839 nan 8.290 nan 0.000 0.598 330 T N -1.760 112.802 114.554 0.014 0.000 2.716 330 T HA 0.778 5.128 4.350 -0.000 0.000 0.286 330 T C 0.177 174.948 174.700 0.118 0.000 1.052 330 T CA -0.139 62.026 62.100 0.109 0.000 1.024 330 T CB 1.879 70.780 68.868 0.055 0.000 1.349 330 T HN 1.416 nan 8.240 nan 0.000 0.525 331 c N 0.000 118.655 118.600 0.092 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.361 56.329 0.053 0.000 1.963 331 c CB 0.000 42.525 42.510 0.025 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568