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 1n84_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 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 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.008 54.000 0.013 0.000 0.868 3 D CB 0.000 40.809 40.800 0.014 0.000 0.688 4 K N -0.830 119.578 120.400 0.012 0.000 2.137 4 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 4 K C -0.873 175.733 176.600 0.010 0.000 1.048 4 K CA -0.372 55.920 56.287 0.008 0.000 0.873 4 K CB 1.621 34.129 32.500 0.013 0.000 1.442 4 K HN -0.208 nan 8.250 nan 0.000 0.467 5 T N 0.985 115.544 114.554 0.010 0.000 2.817 5 T HA 0.310 4.660 4.350 -0.000 0.000 0.293 5 T C -0.882 173.841 174.700 0.039 0.000 0.964 5 T CA -0.476 61.633 62.100 0.014 0.000 1.085 5 T CB 0.903 69.774 68.868 0.005 0.000 0.921 5 T HN 0.160 nan 8.240 nan 0.000 0.502 6 V N 5.279 125.233 119.914 0.067 0.000 2.334 6 V HA 0.324 4.444 4.120 -0.000 0.000 0.281 6 V C 0.409 176.590 176.094 0.145 0.000 1.016 6 V CA -0.841 61.528 62.300 0.116 0.000 0.832 6 V CB 1.019 32.960 31.823 0.197 0.000 0.999 6 V HN 0.739 nan 8.190 nan 0.000 0.439 7 R N 4.777 125.332 120.500 0.091 0.000 2.309 7 R HA 0.145 4.484 4.340 -0.000 0.000 0.331 7 R C -0.430 175.933 176.300 0.104 0.000 1.116 7 R CA -0.175 55.979 56.100 0.090 0.000 0.970 7 R CB 0.640 30.958 30.300 0.030 0.000 1.024 7 R HN 0.667 nan 8.270 nan 0.000 0.472 8 W N 4.365 125.697 121.300 0.053 0.000 2.315 8 W HA 0.177 4.837 4.660 -0.000 0.000 0.316 8 W C -0.402 176.144 176.519 0.044 0.000 1.211 8 W CA -1.005 56.383 57.345 0.072 0.000 1.201 8 W CB 1.393 30.930 29.460 0.129 0.000 1.184 8 W HN 0.434 nan 8.180 nan 0.000 0.544 9 c N 6.217 124.748 118.600 -0.116 0.000 2.303 9 c HA 0.686 5.256 4.570 -0.000 0.000 0.341 9 c C 0.377 174.569 174.090 0.170 0.000 1.244 9 c CA -0.282 56.054 56.329 0.011 0.000 1.765 9 c CB -1.186 41.270 42.510 -0.089 0.000 2.379 9 c HN 0.557 nan 8.230 nan 0.000 0.530 10 A N 5.524 128.447 122.820 0.171 0.000 2.292 10 A HA 0.651 4.971 4.320 -0.000 0.000 0.319 10 A C -0.471 177.160 177.584 0.080 0.000 1.206 10 A CA -0.336 51.795 52.037 0.157 0.000 0.835 10 A CB 0.768 19.848 19.000 0.133 0.000 1.164 10 A HN 0.796 nan 8.150 nan 0.000 0.505 11 V N 3.006 122.964 119.914 0.075 0.000 2.320 11 V HA 0.511 4.631 4.120 -0.000 0.000 0.265 11 V C 0.694 176.775 176.094 -0.021 0.000 1.048 11 V CA 0.773 63.088 62.300 0.025 0.000 0.865 11 V CB -0.540 31.308 31.823 0.042 0.000 1.043 11 V HN 1.354 nan 8.190 nan 0.000 0.474 12 S N 3.505 119.175 115.700 -0.051 0.000 3.918 12 S HA -0.152 4.318 4.470 -0.000 0.000 0.653 12 S C 1.340 175.874 174.600 -0.111 0.000 1.661 12 S CA 0.387 58.527 58.200 -0.100 0.000 1.805 12 S CB -0.100 63.011 63.200 -0.149 0.000 0.331 12 S HN 0.912 nan 8.310 nan 0.000 1.611 13 E N 0.815 120.898 120.200 -0.195 0.000 2.097 13 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 13 E C 1.664 178.175 176.600 -0.148 0.000 1.000 13 E CA 2.510 58.788 56.400 -0.205 0.000 0.804 13 E CB -0.656 28.877 29.700 -0.278 0.000 0.740 13 E HN 0.854 nan 8.360 nan 0.000 0.454 14 H N 0.534 119.602 119.070 -0.005 0.000 2.357 14 H HA 0.013 4.569 4.556 -0.000 0.000 0.301 14 H C 2.152 177.498 175.328 0.031 0.000 1.082 14 H CA 1.170 57.230 56.048 0.020 0.000 1.342 14 H CB 0.103 29.902 29.762 0.062 0.000 1.389 14 H HN 0.219 nan 8.280 nan 0.000 0.511 15 E N 0.645 120.931 120.200 0.143 0.000 2.152 15 E HA -0.109 4.240 4.350 -0.000 0.000 0.192 15 E C 2.476 179.121 176.600 0.074 0.000 0.983 15 E CA 0.554 57.018 56.400 0.107 0.000 0.818 15 E CB -0.028 29.732 29.700 0.100 0.000 0.758 15 E HN 0.477 nan 8.360 nan 0.000 0.467 16 A N 1.112 123.956 122.820 0.039 0.000 1.902 16 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 16 A C 2.389 179.975 177.584 0.005 0.000 1.181 16 A CA 1.906 53.957 52.037 0.022 0.000 0.623 16 A CB -0.853 18.140 19.000 -0.011 0.000 0.818 16 A HN 0.160 nan 8.150 nan 0.000 0.443 17 T N -0.540 113.995 114.554 -0.031 0.000 2.746 17 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 17 T C 1.991 176.675 174.700 -0.026 0.000 1.039 17 T CA 1.650 63.687 62.100 -0.105 0.000 1.142 17 T CB -0.162 68.523 68.868 -0.305 0.000 0.866 17 T HN 0.596 nan 8.240 nan 0.000 0.444 18 K N 0.171 120.615 120.400 0.073 0.000 2.097 18 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 18 K C 2.649 179.351 176.600 0.169 0.000 1.049 18 K CA 1.162 57.573 56.287 0.208 0.000 0.933 18 K CB -0.494 32.130 32.500 0.207 0.000 0.717 18 K HN 0.348 nan 8.250 nan 0.000 0.442 19 c N 1.420 120.085 118.600 0.107 0.000 2.429 19 c HA -0.080 4.490 4.570 -0.000 0.000 0.277 19 c C 2.571 176.706 174.090 0.076 0.000 1.262 19 c CA 1.087 57.490 56.329 0.124 0.000 1.733 19 c CB -0.724 41.858 42.510 0.120 0.000 2.010 19 c HN 0.545 nan 8.230 nan 0.000 0.483 20 Q N -0.116 119.696 119.800 0.020 0.000 2.124 20 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 20 Q C 2.486 178.430 176.000 -0.093 0.000 0.977 20 Q CA 1.918 57.697 55.803 -0.038 0.000 0.850 20 Q CB -0.208 28.504 28.738 -0.043 0.000 0.901 20 Q HN 0.657 nan 8.270 nan 0.000 0.429 21 S N 0.283 115.943 115.700 -0.066 0.000 2.383 21 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 21 S C 1.426 175.729 174.600 -0.495 0.000 1.026 21 S CA 0.639 58.750 58.200 -0.149 0.000 0.981 21 S CB -0.232 63.014 63.200 0.076 0.000 0.818 21 S HN 0.358 nan 8.310 nan 0.000 0.472 22 F N 3.031 122.562 119.950 -0.699 0.000 2.102 22 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 22 F C 2.312 177.834 175.800 -0.463 0.000 1.105 22 F CA 1.443 58.953 58.000 -0.818 0.000 1.239 22 F CB -0.650 38.180 39.000 -0.285 0.000 0.991 22 F HN 0.044 nan 8.300 nan 0.000 0.474 23 R N 0.310 120.601 120.500 -0.348 0.000 2.070 23 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 23 R C 1.992 178.093 176.300 -0.332 0.000 1.137 23 R CA 2.127 58.005 56.100 -0.369 0.000 0.945 23 R CB -0.671 29.506 30.300 -0.204 0.000 0.845 23 R HN 0.221 nan 8.270 nan 0.000 0.430 24 D N -0.240 119.971 120.400 -0.315 0.000 2.104 24 D HA -0.172 4.467 4.640 -0.000 0.000 0.194 24 D C 1.959 178.018 176.300 -0.403 0.000 0.994 24 D CA 1.222 55.017 54.000 -0.340 0.000 0.830 24 D CB -0.459 40.121 40.800 -0.367 0.000 0.959 24 D HN 0.438 nan 8.370 nan 0.000 0.452 25 H N -0.443 118.391 119.070 -0.394 0.000 2.423 25 H HA 0.015 4.571 4.556 -0.000 0.000 0.297 25 H C 2.112 177.359 175.328 -0.135 0.000 1.075 25 H CA 0.672 56.512 56.048 -0.347 0.000 1.342 25 H CB 0.104 29.401 29.762 -0.775 0.000 1.395 25 H HN 0.133 nan 8.280 nan 0.000 0.530 26 M N 0.599 120.123 119.600 -0.127 0.000 2.296 26 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 26 M C 1.980 178.216 176.300 -0.108 0.000 1.064 26 M CA 0.970 56.230 55.300 -0.067 0.000 1.109 26 M CB -0.458 31.956 32.600 -0.309 0.000 1.396 26 M HN 0.151 nan 8.290 nan 0.000 0.430 27 K N 0.193 120.506 120.400 -0.145 0.000 2.148 27 K HA -0.070 4.249 4.320 -0.000 0.000 0.204 27 K C 1.843 178.393 176.600 -0.084 0.000 1.050 27 K CA 1.647 57.861 56.287 -0.121 0.000 0.942 27 K CB -0.077 32.340 32.500 -0.137 0.000 0.724 27 K HN 0.356 nan 8.250 nan 0.000 0.446 28 S N -0.292 115.372 115.700 -0.061 0.000 2.575 28 S HA 0.005 4.475 4.470 -0.000 0.000 0.215 28 S C 1.497 176.098 174.600 0.001 0.000 0.966 28 S CA 0.306 58.493 58.200 -0.022 0.000 0.911 28 S CB 0.196 63.392 63.200 -0.007 0.000 0.780 28 S HN 0.151 nan 8.310 nan 0.000 0.514 29 V N -2.782 117.108 119.914 -0.041 0.000 3.480 29 V HA 0.539 4.659 4.120 -0.000 0.000 0.263 29 V C 0.188 176.148 176.094 -0.225 0.000 1.442 29 V CA -0.442 61.763 62.300 -0.157 0.000 1.053 29 V CB -0.207 31.394 31.823 -0.371 0.000 0.846 29 V HN 0.298 nan 8.190 nan 0.000 0.440 30 I N 4.027 124.495 120.570 -0.169 0.000 2.385 30 I HA 0.508 4.678 4.170 -0.000 0.000 0.294 30 I C -2.110 173.966 176.117 -0.069 0.000 0.988 30 I CA -2.520 58.705 61.300 -0.125 0.000 1.265 30 I CB 1.042 38.973 38.000 -0.114 0.000 1.388 30 I HN 0.224 nan 8.210 nan 0.000 0.480 31 P HA 0.088 nan 4.420 nan 0.000 0.269 31 P C 0.797 178.079 177.300 -0.029 0.000 1.215 31 P CA -0.162 62.922 63.100 -0.027 0.000 0.780 31 P CB 0.485 32.178 31.700 -0.012 0.000 0.898 32 S N 1.177 116.862 115.700 -0.025 0.000 2.434 32 S HA -0.270 4.200 4.470 -0.000 0.000 0.243 32 S C 0.899 175.486 174.600 -0.021 0.000 1.045 32 S CA 1.882 60.067 58.200 -0.025 0.000 1.019 32 S CB -1.222 61.967 63.200 -0.019 0.000 0.811 32 S HN 0.712 nan 8.310 nan 0.000 0.485 33 D N 0.550 120.940 120.400 -0.016 0.000 2.388 33 D HA 0.419 5.059 4.640 -0.000 0.000 0.221 33 D C 0.647 176.942 176.300 -0.010 0.000 1.133 33 D CA -0.055 53.939 54.000 -0.010 0.000 0.831 33 D CB -0.148 40.649 40.800 -0.003 0.000 0.962 33 D HN 0.436 nan 8.370 nan 0.000 0.502 34 G N 0.585 109.373 108.800 -0.019 0.000 2.511 34 G HA2 0.528 4.488 3.960 -0.000 0.000 0.316 34 G HA3 0.528 4.488 3.960 -0.000 0.000 0.316 34 G C -2.520 172.364 174.900 -0.026 0.000 1.210 34 G CA -1.728 43.359 45.100 -0.021 0.000 0.969 34 G HN -0.003 nan 8.290 nan 0.000 0.492 35 P HA 0.192 nan 4.420 nan 0.000 0.271 35 P C -0.300 176.966 177.300 -0.057 0.000 1.218 35 P CA -0.012 63.074 63.100 -0.023 0.000 0.780 35 P CB 1.398 33.094 31.700 -0.007 0.000 0.901 36 S N 0.777 116.444 115.700 -0.055 0.000 2.632 36 S HA 0.650 5.120 4.470 -0.000 0.000 0.289 36 S C -0.600 173.945 174.600 -0.090 0.000 1.115 36 S CA -0.776 57.365 58.200 -0.099 0.000 0.889 36 S CB 1.186 64.337 63.200 -0.081 0.000 1.116 36 S HN 0.207 nan 8.310 nan 0.000 0.486 37 V N 0.793 120.614 119.914 -0.156 0.000 2.581 37 V HA 0.887 5.007 4.120 -0.000 0.000 0.303 37 V C 0.199 176.266 176.094 -0.045 0.000 1.041 37 V CA -0.469 61.770 62.300 -0.102 0.000 0.907 37 V CB 1.299 32.954 31.823 -0.279 0.000 0.994 37 V HN 1.289 nan 8.190 nan 0.000 0.442 38 A N 2.541 125.385 122.820 0.040 0.000 2.401 38 A HA 0.736 5.056 4.320 -0.000 0.000 0.310 38 A C -0.802 176.842 177.584 0.099 0.000 1.075 38 A CA -0.408 51.652 52.037 0.039 0.000 0.746 38 A CB 1.458 20.477 19.000 0.033 0.000 1.277 38 A HN 0.842 nan 8.150 nan 0.000 0.425 39 c N 1.998 120.643 118.600 0.075 0.000 2.281 39 c HA 0.596 5.166 4.570 -0.000 0.000 0.323 39 c C 0.041 174.175 174.090 0.073 0.000 1.270 39 c CA -0.618 55.776 56.329 0.108 0.000 1.559 39 c CB 0.086 42.645 42.510 0.082 0.000 2.239 39 c HN 0.570 nan 8.230 nan 0.000 0.488 40 V N 4.304 124.269 119.914 0.085 0.000 2.347 40 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 40 V C 0.201 176.319 176.094 0.040 0.000 1.021 40 V CA -0.440 61.885 62.300 0.042 0.000 0.847 40 V CB 1.174 33.011 31.823 0.023 0.000 0.990 40 V HN 0.788 nan 8.190 nan 0.000 0.444 41 K N 5.087 125.498 120.400 0.018 0.000 2.227 41 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 41 K C -0.572 176.021 176.600 -0.011 0.000 1.041 41 K CA -0.610 55.681 56.287 0.007 0.000 0.905 41 K CB 0.652 33.147 32.500 -0.008 0.000 1.068 41 K HN 0.483 nan 8.250 nan 0.000 0.470 42 K N 1.696 122.087 120.400 -0.014 0.000 2.444 42 K HA 0.369 4.689 4.320 -0.000 0.000 0.252 42 K C 0.145 176.719 176.600 -0.043 0.000 0.993 42 K CA -0.602 55.666 56.287 -0.031 0.000 0.847 42 K CB 1.771 34.251 32.500 -0.034 0.000 1.340 42 K HN 0.610 nan 8.250 nan 0.000 0.446 43 A N 0.308 123.095 122.820 -0.056 0.000 2.021 43 A HA 0.012 4.331 4.320 -0.000 0.000 0.216 43 A C 0.667 178.206 177.584 -0.075 0.000 1.163 43 A CA 1.440 53.436 52.037 -0.069 0.000 0.676 43 A CB -0.082 18.878 19.000 -0.066 0.000 0.818 43 A HN 0.672 nan 8.150 nan 0.000 0.453 44 S N -2.918 112.743 115.700 -0.066 0.000 2.625 44 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 44 S C 0.476 175.056 174.600 -0.034 0.000 1.161 44 S CA -0.005 58.169 58.200 -0.043 0.000 0.820 44 S CB 0.135 63.289 63.200 -0.077 0.000 1.137 44 S HN 0.815 nan 8.310 nan 0.000 0.470 45 Y N 0.462 120.769 120.300 0.012 0.000 2.352 45 Y HA 0.168 4.718 4.550 -0.000 0.000 0.292 45 Y C 1.721 177.630 175.900 0.015 0.000 1.136 45 Y CA 1.048 59.168 58.100 0.033 0.000 1.227 45 Y CB -0.515 37.992 38.460 0.078 0.000 0.991 45 Y HN 0.506 nan 8.280 nan 0.000 0.545 46 L N 1.174 121.747 121.223 -1.084 0.000 2.093 46 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 46 L C 1.799 178.468 176.870 -0.336 0.000 1.085 46 L CA 1.926 56.276 54.840 -0.817 0.000 0.755 46 L CB -0.659 40.974 42.059 -0.711 0.000 0.904 46 L HN 0.238 nan 8.230 nan 0.000 0.435 47 D N -1.465 118.791 120.400 -0.239 0.000 2.224 47 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 47 D C 2.244 178.483 176.300 -0.102 0.000 0.965 47 D CA 1.295 55.213 54.000 -0.138 0.000 0.852 47 D CB -0.162 40.576 40.800 -0.103 0.000 0.947 47 D HN 0.427 nan 8.370 nan 0.000 0.494 48 c N 0.646 119.191 118.600 -0.092 0.000 2.446 48 c HA -0.013 4.557 4.570 -0.000 0.000 0.277 48 c C 2.864 176.917 174.090 -0.062 0.000 1.275 48 c CA -0.101 56.194 56.329 -0.057 0.000 1.727 48 c CB -0.781 41.719 42.510 -0.017 0.000 2.010 48 c HN 0.324 nan 8.230 nan 0.000 0.486 49 I N 0.592 121.125 120.570 -0.062 0.000 2.179 49 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 49 I C 2.682 178.764 176.117 -0.058 0.000 1.088 49 I CA 1.331 62.605 61.300 -0.044 0.000 1.357 49 I CB -0.500 37.481 38.000 -0.031 0.000 1.051 49 I HN 0.299 nan 8.210 nan 0.000 0.409 50 R N 1.101 121.557 120.500 -0.075 0.000 2.073 50 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 50 R C 2.354 178.620 176.300 -0.057 0.000 1.134 50 R CA 1.643 57.703 56.100 -0.066 0.000 0.952 50 R CB -1.312 28.944 30.300 -0.073 0.000 0.850 50 R HN 0.382 nan 8.270 nan 0.000 0.433 51 A N 1.364 124.148 122.820 -0.059 0.000 1.917 51 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 51 A C 2.397 179.950 177.584 -0.052 0.000 1.182 51 A CA 1.562 53.568 52.037 -0.052 0.000 0.633 51 A CB -0.611 18.358 19.000 -0.052 0.000 0.819 51 A HN 0.237 nan 8.150 nan 0.000 0.448 52 I N -0.506 120.028 120.570 -0.060 0.000 2.252 52 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 52 I C 2.942 179.030 176.117 -0.048 0.000 1.102 52 I CA 1.015 62.278 61.300 -0.062 0.000 1.385 52 I CB -0.332 37.623 38.000 -0.076 0.000 1.064 52 I HN 0.355 nan 8.210 nan 0.000 0.414 53 A N 0.598 123.392 122.820 -0.045 0.000 1.972 53 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 53 A C 2.297 179.859 177.584 -0.037 0.000 1.169 53 A CA 1.683 53.697 52.037 -0.040 0.000 0.635 53 A CB -0.597 18.377 19.000 -0.043 0.000 0.810 53 A HN 0.434 nan 8.150 nan 0.000 0.446 54 A N -1.229 121.568 122.820 -0.038 0.000 2.251 54 A HA 0.289 4.609 4.320 -0.000 0.000 0.209 54 A C 0.890 178.456 177.584 -0.029 0.000 1.187 54 A CA 0.746 52.763 52.037 -0.033 0.000 0.823 54 A CB -0.608 18.370 19.000 -0.035 0.000 0.846 54 A HN 0.805 nan 8.150 nan 0.000 0.486 55 N N -0.724 117.958 118.700 -0.030 0.000 2.780 55 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 55 N C 0.435 175.930 175.510 -0.025 0.000 1.102 55 N CA 1.237 54.271 53.050 -0.026 0.000 0.697 55 N CB -1.125 37.350 38.487 -0.020 0.000 1.028 55 N HN 0.591 nan 8.380 nan 0.000 0.554 56 E N -1.429 118.753 120.200 -0.030 0.000 2.389 56 E HA 0.354 4.704 4.350 -0.000 0.000 0.199 56 E C 0.569 177.153 176.600 -0.027 0.000 0.978 56 E CA 0.963 57.347 56.400 -0.027 0.000 0.912 56 E CB 0.560 30.242 29.700 -0.030 0.000 0.907 56 E HN 0.528 nan 8.360 nan 0.000 0.494 57 A N 0.341 123.137 122.820 -0.040 0.000 2.583 57 A HA 0.473 4.793 4.320 -0.000 0.000 0.289 57 A C -0.626 176.915 177.584 -0.071 0.000 1.151 57 A CA -0.570 51.437 52.037 -0.051 0.000 0.695 57 A CB 1.132 20.091 19.000 -0.069 0.000 1.290 57 A HN -0.142 nan 8.150 nan 0.000 0.419 58 D N -0.797 119.542 120.400 -0.101 0.000 2.457 58 D HA 0.439 5.079 4.640 -0.000 0.000 0.254 58 D C 0.438 176.609 176.300 -0.215 0.000 1.097 58 D CA 1.318 55.251 54.000 -0.112 0.000 0.870 58 D CB 1.178 41.947 40.800 -0.051 0.000 1.253 58 D HN 0.835 nan 8.370 nan 0.000 0.500 59 A N 0.413 122.980 122.820 -0.420 0.000 2.609 59 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 59 A C -1.599 175.355 177.584 -1.051 0.000 1.096 59 A CA -0.635 50.975 52.037 -0.711 0.000 0.684 59 A CB 2.407 20.846 19.000 -0.935 0.000 1.282 59 A HN -0.040 nan 8.150 nan 0.000 0.412 60 V N 0.039 119.500 119.914 -0.754 0.000 3.108 60 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 60 V C -0.993 175.086 176.094 -0.025 0.000 1.436 60 V CA -0.191 61.861 62.300 -0.412 0.000 1.001 60 V CB 2.395 34.117 31.823 -0.169 0.000 1.141 60 V HN 1.200 nan 8.190 nan 0.000 0.443 61 T N 6.854 121.544 114.554 0.227 0.000 2.837 61 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 61 T C -0.520 174.318 174.700 0.229 0.000 0.984 61 T CA -0.214 62.083 62.100 0.329 0.000 1.049 61 T CB 0.861 70.024 68.868 0.492 0.000 0.947 61 T HN 0.542 nan 8.240 nan 0.000 0.472 62 L N 2.143 123.473 121.223 0.177 0.000 2.401 62 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 62 L C -0.042 176.728 176.870 -0.166 0.000 0.991 62 L CA -1.255 53.609 54.840 0.041 0.000 0.818 62 L CB 2.263 44.369 42.059 0.078 0.000 1.321 62 L HN 0.622 nan 8.230 nan 0.000 0.413 63 D N 1.182 121.289 120.400 -0.488 0.000 2.423 63 D HA 0.185 4.825 4.640 -0.000 0.000 0.238 63 D C 1.070 177.308 176.300 -0.103 0.000 1.142 63 D CA 0.529 54.039 54.000 -0.816 0.000 0.884 63 D CB 1.662 42.186 40.800 -0.459 0.000 1.199 63 D HN 0.616 nan 8.370 nan 0.000 0.438 64 A N 3.174 126.080 122.820 0.144 0.000 1.917 64 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 64 A C 2.143 179.934 177.584 0.346 0.000 1.182 64 A CA 2.060 54.284 52.037 0.311 0.000 0.633 64 A CB -1.449 17.744 19.000 0.321 0.000 0.819 64 A HN 0.745 nan 8.150 nan 0.000 0.448 65 G N -0.285 108.709 108.800 0.323 0.000 2.440 65 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 65 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 65 G C 1.475 176.502 174.900 0.212 0.000 1.154 65 G CA 1.072 46.347 45.100 0.291 0.000 0.767 65 G HN 0.472 nan 8.290 nan 0.000 0.552 66 L N 0.380 121.673 121.223 0.116 0.000 2.291 66 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 66 L C 2.841 179.820 176.870 0.183 0.000 1.120 66 L CA 0.003 54.899 54.840 0.093 0.000 0.799 66 L CB -0.283 41.719 42.059 -0.095 0.000 0.925 66 L HN 0.075 nan 8.230 nan 0.000 0.446 67 V N -0.724 119.315 119.914 0.208 0.000 2.407 67 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 67 V C 2.267 178.537 176.094 0.293 0.000 1.055 67 V CA 1.687 64.128 62.300 0.235 0.000 1.049 67 V CB -0.621 31.363 31.823 0.268 0.000 0.662 67 V HN 0.392 nan 8.190 nan 0.000 0.455 68 Y N 1.839 122.230 120.300 0.151 0.000 2.097 68 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 68 Y C 2.250 178.273 175.900 0.205 0.000 1.152 68 Y CA 2.022 60.194 58.100 0.120 0.000 1.136 68 Y CB -0.673 37.812 38.460 0.041 0.000 0.975 68 Y HN 0.379 nan 8.280 nan 0.000 0.498 69 D N -0.024 120.465 120.400 0.148 0.000 2.123 69 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 69 D C 2.285 178.624 176.300 0.065 0.000 0.992 69 D CA 1.757 55.785 54.000 0.047 0.000 0.833 69 D CB -0.611 40.272 40.800 0.139 0.000 0.954 69 D HN 0.449 nan 8.370 nan 0.000 0.455 70 A N -0.056 122.845 122.820 0.135 0.000 2.024 70 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 70 A C 2.084 179.731 177.584 0.104 0.000 1.164 70 A CA 1.563 53.667 52.037 0.113 0.000 0.643 70 A CB -0.972 18.110 19.000 0.136 0.000 0.806 70 A HN 0.519 nan 8.150 nan 0.000 0.451 71 Y N 0.170 120.463 120.300 -0.011 0.000 2.314 71 Y HA 0.286 4.835 4.550 -0.000 0.000 0.294 71 Y C 0.616 176.476 175.900 -0.067 0.000 1.119 71 Y CA -0.304 57.785 58.100 -0.017 0.000 1.179 71 Y CB -0.489 37.990 38.460 0.031 0.000 1.025 71 Y HN 0.145 nan 8.280 nan 0.000 0.541 72 L N 1.818 122.883 121.223 -0.263 0.000 2.516 72 L HA 0.103 4.443 4.340 -0.000 0.000 0.288 72 L C 0.886 177.568 176.870 -0.313 0.000 1.246 72 L CA 0.148 54.748 54.840 -0.401 0.000 0.844 72 L CB -0.116 41.820 42.059 -0.205 0.000 1.106 72 L HN 0.339 nan 8.230 nan 0.000 0.509 73 A N 3.766 126.419 122.820 -0.278 0.000 2.332 73 A HA 0.406 4.726 4.320 -0.000 0.000 0.258 73 A C -1.328 176.184 177.584 -0.120 0.000 1.087 73 A CA -0.933 50.994 52.037 -0.183 0.000 0.802 73 A CB -0.135 18.774 19.000 -0.152 0.000 1.042 73 A HN 0.721 nan 8.150 nan 0.000 0.489 74 P HA 0.082 nan 4.420 nan 0.000 0.256 74 P C -0.030 177.220 177.300 -0.083 0.000 1.384 74 P CA 0.217 63.266 63.100 -0.085 0.000 0.879 74 P CB 0.012 31.674 31.700 -0.062 0.000 1.403 75 N N 1.217 119.863 118.700 -0.090 0.000 2.220 75 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 75 N C 0.213 175.679 175.510 -0.074 0.000 1.023 75 N CA 0.465 53.472 53.050 -0.070 0.000 0.856 75 N CB -0.635 37.819 38.487 -0.054 0.000 0.997 75 N HN 0.043 nan 8.380 nan 0.000 0.429 76 N N 0.223 118.853 118.700 -0.117 0.000 2.727 76 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 76 N C -1.156 174.336 175.510 -0.031 0.000 1.048 76 N CA -0.178 52.799 53.050 -0.121 0.000 0.714 76 N CB -1.235 37.181 38.487 -0.118 0.000 0.959 76 N HN 0.254 nan 8.380 nan 0.000 0.544 77 L N 0.237 121.465 121.223 0.008 0.000 2.456 77 L HA 0.345 4.685 4.340 -0.000 0.000 0.257 77 L C 0.856 177.779 176.870 0.087 0.000 1.162 77 L CA -0.114 54.747 54.840 0.035 0.000 0.808 77 L CB 0.711 42.790 42.059 0.033 0.000 1.136 77 L HN 0.207 nan 8.230 nan 0.000 0.466 78 K N 1.003 121.443 120.400 0.067 0.000 2.426 78 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 78 K C -2.897 173.723 176.600 0.033 0.000 0.941 78 K CA -1.977 54.358 56.287 0.080 0.000 0.808 78 K CB 2.100 34.643 32.500 0.072 0.000 1.265 78 K HN 0.162 nan 8.250 nan 0.000 0.432 79 P HA -0.017 nan 4.420 nan 0.000 0.282 79 P C 0.491 177.743 177.300 -0.079 0.000 1.262 79 P CA -0.492 62.546 63.100 -0.103 0.000 0.773 79 P CB 1.398 32.897 31.700 -0.335 0.000 0.879 80 V N 1.925 121.818 119.914 -0.035 0.000 3.359 80 V HA 0.268 4.388 4.120 -0.000 0.000 0.245 80 V C 0.411 176.518 176.094 0.022 0.000 1.247 80 V CA 0.414 62.714 62.300 0.000 0.000 1.145 80 V CB 0.427 32.276 31.823 0.043 0.000 0.906 80 V HN 0.199 nan 8.190 nan 0.000 0.464 81 V N 1.041 120.998 119.914 0.072 0.000 2.733 81 V HA 0.901 5.020 4.120 -0.000 0.000 0.306 81 V C -0.202 176.016 176.094 0.205 0.000 1.084 81 V CA -0.093 62.305 62.300 0.163 0.000 0.905 81 V CB 1.405 33.386 31.823 0.264 0.000 1.010 81 V HN 0.637 nan 8.190 nan 0.000 0.424 82 A N 3.383 126.358 122.820 0.257 0.000 2.340 82 A HA 0.842 5.162 4.320 -0.000 0.000 0.331 82 A C -0.277 177.540 177.584 0.388 0.000 1.140 82 A CA -0.665 51.555 52.037 0.306 0.000 0.801 82 A CB 0.939 20.113 19.000 0.291 0.000 1.234 82 A HN 0.832 nan 8.150 nan 0.000 0.469 83 E N 0.118 120.491 120.200 0.288 0.000 2.349 83 E HA 0.487 4.837 4.350 -0.000 0.000 0.262 83 E C -1.057 175.354 176.600 -0.316 0.000 1.088 83 E CA -0.056 56.311 56.400 -0.055 0.000 0.899 83 E CB 1.036 30.648 29.700 -0.148 0.000 1.044 83 E HN 0.545 nan 8.360 nan 0.000 0.420 84 F N -0.261 119.297 119.950 -0.654 0.000 2.576 84 F HA 0.580 5.107 4.527 -0.000 0.000 0.313 84 F C -1.465 173.809 175.800 -0.876 0.000 1.078 84 F CA -1.123 56.477 58.000 -0.667 0.000 0.921 84 F CB 0.582 39.414 39.000 -0.280 0.000 1.232 84 F HN 0.291 nan 8.300 nan 0.000 0.459 85 Y N 0.785 121.170 120.300 0.142 0.000 2.730 85 Y HA 0.790 5.340 4.550 -0.000 0.000 0.325 85 Y C 1.208 177.120 175.900 0.021 0.000 1.132 85 Y CA -0.556 57.544 58.100 0.000 0.000 1.206 85 Y CB 1.038 39.428 38.460 -0.116 0.000 1.390 85 Y HN 1.039 nan 8.280 nan 0.000 0.555 86 G N 0.526 109.389 108.800 0.104 0.000 4.951 86 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.295 86 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.295 86 G C -0.089 174.532 174.900 -0.464 0.000 1.540 86 G CA 0.404 45.444 45.100 -0.100 0.000 1.044 86 G HN 1.557 nan 8.290 nan 0.000 0.731 87 S N -1.179 114.289 115.700 -0.386 0.000 2.595 87 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 87 S C 0.295 174.835 174.600 -0.100 0.000 1.145 87 S CA 0.319 58.230 58.200 -0.481 0.000 0.825 87 S CB 1.367 64.382 63.200 -0.308 0.000 1.107 87 S HN 0.765 nan 8.310 nan 0.000 0.461 88 K N 0.547 120.947 120.400 -0.001 0.000 2.209 88 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 88 K C 1.279 177.810 176.600 -0.116 0.000 1.048 88 K CA 1.848 58.154 56.287 0.031 0.000 0.940 88 K CB -0.236 32.326 32.500 0.103 0.000 0.729 88 K HN 0.624 nan 8.250 nan 0.000 0.451 89 E N 0.827 120.966 120.200 -0.101 0.000 2.076 89 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 89 E C 0.096 176.620 176.600 -0.126 0.000 0.979 89 E CA 0.906 57.248 56.400 -0.098 0.000 0.807 89 E CB 0.140 29.798 29.700 -0.070 0.000 0.761 89 E HN 0.122 nan 8.360 nan 0.000 0.454 90 D N 0.808 121.123 120.400 -0.142 0.000 2.456 90 D HA 0.146 4.786 4.640 -0.000 0.000 0.287 90 D C -2.624 173.567 176.300 -0.181 0.000 1.186 90 D CA -2.447 51.473 54.000 -0.134 0.000 0.916 90 D CB 0.712 41.461 40.800 -0.086 0.000 1.029 90 D HN -0.122 nan 8.370 nan 0.000 0.498 91 P HA 0.062 nan 4.420 nan 0.000 0.271 91 P C -0.867 176.318 177.300 -0.193 0.000 1.226 91 P CA -0.165 62.680 63.100 -0.425 0.000 0.765 91 P CB 0.825 31.990 31.700 -0.893 0.000 0.835 92 Q N 1.572 121.308 119.800 -0.108 0.000 2.325 92 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 92 Q C 0.419 176.370 176.000 -0.081 0.000 0.968 92 Q CA -0.482 55.193 55.803 -0.212 0.000 0.877 92 Q CB 1.108 29.549 28.738 -0.494 0.000 1.253 92 Q HN 0.434 nan 8.270 nan 0.000 0.448 93 T N -0.228 114.366 114.554 0.068 0.000 3.284 93 T HA 0.438 4.788 4.350 -0.000 0.000 0.249 93 T C -0.217 174.692 174.700 0.348 0.000 0.944 93 T CA -0.355 61.866 62.100 0.202 0.000 0.919 93 T CB -0.903 68.091 68.868 0.210 0.000 1.089 93 T HN 0.478 nan 8.240 nan 0.000 0.576 94 F N -1.334 118.759 119.950 0.238 0.000 2.807 94 F HA 0.730 5.256 4.527 -0.000 0.000 0.316 94 F C -1.867 174.012 175.800 0.132 0.000 1.162 94 F CA -2.154 55.907 58.000 0.103 0.000 0.910 94 F CB 0.828 39.732 39.000 -0.159 0.000 1.314 94 F HN 0.105 nan 8.300 nan 0.000 0.454 95 Y N -1.292 118.964 120.300 -0.075 0.000 2.689 95 Y HA 0.780 5.330 4.550 -0.000 0.000 0.333 95 Y C -2.239 173.507 175.900 -0.256 0.000 1.190 95 Y CA -2.533 55.398 58.100 -0.282 0.000 1.063 95 Y CB 0.672 38.959 38.460 -0.288 0.000 1.294 95 Y HN 0.624 nan 8.280 nan 0.000 0.466 96 Y N 1.079 121.477 120.300 0.164 0.000 2.330 96 Y HA 0.724 5.274 4.550 -0.000 0.000 0.336 96 Y C 0.246 176.250 175.900 0.174 0.000 1.036 96 Y CA -0.862 57.252 58.100 0.025 0.000 1.125 96 Y CB 1.716 40.103 38.460 -0.122 0.000 1.194 96 Y HN 0.876 nan 8.280 nan 0.000 0.469 97 A N 3.430 126.415 122.820 0.275 0.000 2.289 97 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 97 A C -0.398 177.386 177.584 0.332 0.000 1.208 97 A CA -0.448 51.760 52.037 0.285 0.000 0.845 97 A CB -0.016 19.105 19.000 0.203 0.000 1.125 97 A HN 0.741 nan 8.150 nan 0.000 0.517 98 V N -1.173 118.930 119.914 0.316 0.000 3.141 98 V HA 0.967 5.087 4.120 -0.000 0.000 0.312 98 V C -0.093 176.170 176.094 0.281 0.000 1.157 98 V CA -0.560 61.914 62.300 0.289 0.000 1.041 98 V CB 1.635 33.604 31.823 0.245 0.000 1.071 98 V HN 1.655 nan 8.190 nan 0.000 0.441 99 A N 1.613 124.567 122.820 0.223 0.000 2.323 99 A HA 0.798 5.118 4.320 -0.000 0.000 0.305 99 A C -0.628 176.978 177.584 0.036 0.000 1.275 99 A CA -0.561 51.549 52.037 0.121 0.000 0.804 99 A CB 0.873 19.997 19.000 0.207 0.000 1.152 99 A HN 1.257 nan 8.150 nan 0.000 0.487 100 V N 3.425 123.334 119.914 -0.008 0.000 2.439 100 V HA 0.614 4.734 4.120 -0.000 0.000 0.282 100 V C 0.412 176.516 176.094 0.017 0.000 1.039 100 V CA -0.266 62.059 62.300 0.042 0.000 0.913 100 V CB 0.930 32.816 31.823 0.104 0.000 0.983 100 V HN 1.013 nan 8.190 nan 0.000 0.460 101 V N 1.802 121.742 119.914 0.043 0.000 3.160 101 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 101 V C -0.601 175.496 176.094 0.005 0.000 1.181 101 V CA -1.351 60.943 62.300 -0.010 0.000 1.047 101 V CB 2.069 33.784 31.823 -0.180 0.000 1.068 101 V HN 0.726 nan 8.190 nan 0.000 0.441 102 K N 1.132 121.466 120.400 -0.111 0.000 2.185 102 K HA 0.362 4.682 4.320 -0.000 0.000 0.271 102 K C -0.188 176.278 176.600 -0.223 0.000 1.013 102 K CA -0.598 55.524 56.287 -0.274 0.000 0.943 102 K CB 1.195 33.507 32.500 -0.312 0.000 0.998 102 K HN 0.780 nan 8.250 nan 0.000 0.468 103 K N 2.322 122.585 120.400 -0.228 0.000 2.489 103 K HA -0.146 4.174 4.320 -0.000 0.000 0.278 103 K C -0.631 175.884 176.600 -0.141 0.000 1.000 103 K CA 0.517 56.712 56.287 -0.154 0.000 1.012 103 K CB 0.224 32.651 32.500 -0.122 0.000 0.903 103 K HN 0.596 nan 8.250 nan 0.000 0.485 104 D N 2.079 122.405 120.400 -0.124 0.000 2.837 104 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 104 D C 0.653 176.899 176.300 -0.090 0.000 1.152 104 D CA 1.455 55.396 54.000 -0.098 0.000 0.736 104 D CB -1.449 39.310 40.800 -0.068 0.000 1.084 104 D HN 0.660 nan 8.370 nan 0.000 0.429 105 S N -0.966 114.650 115.700 -0.140 0.000 2.555 105 S HA 0.203 4.673 4.470 -0.000 0.000 0.230 105 S C 1.691 176.318 174.600 0.045 0.000 0.978 105 S CA 0.864 59.031 58.200 -0.054 0.000 0.934 105 S CB 0.371 63.521 63.200 -0.084 0.000 0.766 105 S HN 1.142 nan 8.310 nan 0.000 0.533 106 G N 1.161 109.930 108.800 -0.051 0.000 2.225 106 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.264 106 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.264 106 G C -0.253 174.745 174.900 0.164 0.000 1.060 106 G CA 0.223 45.346 45.100 0.039 0.000 0.833 106 G HN 1.316 nan 8.290 nan 0.000 0.498 107 F N -2.838 117.113 119.950 0.002 0.000 2.678 107 F HA 0.828 5.354 4.527 -0.000 0.000 0.308 107 F C -0.554 175.262 175.800 0.026 0.000 1.118 107 F CA -1.612 56.396 58.000 0.013 0.000 0.959 107 F CB 0.864 39.873 39.000 0.015 0.000 1.305 107 F HN 0.105 nan 8.300 nan 0.000 0.443 108 Q N 1.655 121.607 119.800 0.254 0.000 2.385 108 Q HA 0.380 4.719 4.340 -0.000 0.000 0.262 108 Q C 0.780 176.947 176.000 0.278 0.000 1.050 108 Q CA -1.051 54.850 55.803 0.163 0.000 0.903 108 Q CB 1.609 30.404 28.738 0.096 0.000 1.325 108 Q HN 1.033 nan 8.270 nan 0.000 0.485 109 M N 1.979 121.701 119.600 0.203 0.000 2.144 109 M HA -0.209 4.270 4.480 -0.000 0.000 0.260 109 M C 0.943 177.373 176.300 0.216 0.000 1.067 109 M CA 1.937 57.375 55.300 0.229 0.000 1.095 109 M CB -0.321 32.378 32.600 0.166 0.000 1.365 109 M HN 0.644 nan 8.290 nan 0.000 0.406 110 N N -0.428 118.369 118.700 0.161 0.000 2.362 110 N HA -0.048 4.692 4.740 -0.000 0.000 0.204 110 N C -0.153 175.435 175.510 0.129 0.000 1.166 110 N CA 0.333 53.463 53.050 0.133 0.000 0.831 110 N CB -0.431 38.108 38.487 0.088 0.000 1.008 110 N HN 0.594 nan 8.380 nan 0.000 0.472 111 Q N 0.004 119.900 119.800 0.160 0.000 2.144 111 Q HA 0.333 4.673 4.340 -0.000 0.000 0.305 111 Q C 0.602 176.609 176.000 0.010 0.000 0.876 111 Q CA -0.101 55.756 55.803 0.090 0.000 1.130 111 Q CB 0.590 29.405 28.738 0.130 0.000 1.267 111 Q HN 0.237 nan 8.270 nan 0.000 0.433 112 L N -0.110 121.158 121.223 0.075 0.000 2.418 112 L HA 0.125 4.465 4.340 -0.000 0.000 0.218 112 L C 1.193 177.815 176.870 -0.413 0.000 1.125 112 L CA 0.263 55.120 54.840 0.028 0.000 0.835 112 L CB 0.042 42.370 42.059 0.449 0.000 0.953 112 L HN 0.240 nan 8.230 nan 0.000 0.454 113 R N 0.675 120.723 120.500 -0.754 0.000 2.502 113 R HA 0.102 4.441 4.340 -0.000 0.000 0.292 113 R C 1.060 176.991 176.300 -0.615 0.000 0.998 113 R CA 1.050 56.401 56.100 -1.249 0.000 1.056 113 R CB 0.186 29.992 30.300 -0.823 0.000 0.939 113 R HN 0.318 nan 8.270 nan 0.000 0.411 114 G N 2.919 111.406 108.800 -0.522 0.000 2.176 114 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 114 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 114 G C -0.152 174.664 174.900 -0.139 0.000 0.979 114 G CA 0.119 45.075 45.100 -0.241 0.000 0.641 114 G HN 0.495 nan 8.290 nan 0.000 0.530 115 K N 0.495 120.827 120.400 -0.113 0.000 2.098 115 K HA 0.539 4.858 4.320 -0.000 0.000 0.244 115 K C 0.521 177.182 176.600 0.101 0.000 1.014 115 K CA -0.352 55.882 56.287 -0.088 0.000 0.917 115 K CB 0.670 33.019 32.500 -0.251 0.000 1.072 115 K HN 0.280 nan 8.250 nan 0.000 0.477 116 K N 1.093 121.487 120.400 -0.010 0.000 2.185 116 K HA 0.248 4.568 4.320 -0.000 0.000 0.269 116 K C -0.129 176.371 176.600 -0.167 0.000 0.987 116 K CA -0.413 55.857 56.287 -0.029 0.000 0.865 116 K CB 1.382 33.867 32.500 -0.025 0.000 1.090 116 K HN 0.707 nan 8.250 nan 0.000 0.450 117 S N 0.655 116.161 115.700 -0.323 0.000 2.568 117 S HA 0.538 5.008 4.470 -0.000 0.000 0.302 117 S C -0.396 174.024 174.600 -0.299 0.000 1.082 117 S CA -0.829 57.079 58.200 -0.486 0.000 1.009 117 S CB 1.088 63.694 63.200 -0.990 0.000 1.069 117 S HN 0.607 nan 8.310 nan 0.000 0.500 118 c N 3.379 121.745 118.600 -0.389 0.000 2.340 118 c HA 0.635 5.205 4.570 -0.000 0.000 0.323 118 c C -0.223 173.722 174.090 -0.242 0.000 1.260 118 c CA -0.637 55.560 56.329 -0.220 0.000 1.464 118 c CB -0.477 41.887 42.510 -0.243 0.000 2.156 118 c HN 0.898 nan 8.230 nan 0.000 0.476 119 H N 1.108 120.265 119.070 0.145 0.000 2.621 119 H HA 0.282 4.838 4.556 -0.000 0.000 0.360 119 H C 0.986 176.375 175.328 0.101 0.000 1.163 119 H CA -0.057 56.127 56.048 0.227 0.000 1.194 119 H CB 1.927 31.901 29.762 0.352 0.000 1.649 119 H HN 0.701 nan 8.280 nan 0.000 0.532 120 T N -0.020 114.623 114.554 0.148 0.000 2.777 120 T HA 0.117 4.467 4.350 -0.000 0.000 0.266 120 T C 1.007 175.594 174.700 -0.188 0.000 1.040 120 T CA 0.715 62.745 62.100 -0.116 0.000 1.141 120 T CB 0.107 68.804 68.868 -0.285 0.000 0.868 120 T HN 0.799 nan 8.240 nan 0.000 0.444 121 G N 0.385 109.168 108.800 -0.029 0.000 2.404 121 G HA2 0.425 4.385 3.960 -0.000 0.000 0.298 121 G HA3 0.425 4.385 3.960 -0.000 0.000 0.298 121 G C -1.591 173.237 174.900 -0.120 0.000 1.577 121 G CA -0.911 44.154 45.100 -0.058 0.000 0.847 121 G HN 0.441 nan 8.290 nan 0.000 0.598 122 L N 1.580 122.621 121.223 -0.302 0.000 2.540 122 L HA 0.443 4.783 4.340 -0.000 0.000 0.276 122 L C 1.663 178.263 176.870 -0.451 0.000 1.212 122 L CA 2.596 56.995 54.840 -0.735 0.000 0.893 122 L CB 0.710 42.374 42.059 -0.658 0.000 1.138 122 L HN 2.306 nan 8.230 nan 0.000 0.491 123 G N 3.148 111.650 108.800 -0.496 0.000 2.184 123 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 123 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 123 G C 0.645 175.589 174.900 0.073 0.000 0.975 123 G CA 0.483 45.551 45.100 -0.053 0.000 0.642 123 G HN 0.655 nan 8.290 nan 0.000 0.536 124 R N 0.569 121.111 120.500 0.070 0.000 2.490 124 R HA 0.588 4.928 4.340 -0.000 0.000 0.278 124 R C 1.702 178.139 176.300 0.229 0.000 1.069 124 R CA 0.101 56.255 56.100 0.090 0.000 1.080 124 R CB 0.767 31.046 30.300 -0.035 0.000 1.030 124 R HN 0.168 nan 8.270 nan 0.000 0.491 125 S N 1.639 117.492 115.700 0.255 0.000 2.414 125 S HA -0.289 4.181 4.470 -0.000 0.000 0.225 125 S C 1.917 176.662 174.600 0.242 0.000 1.041 125 S CA 1.863 60.232 58.200 0.282 0.000 1.114 125 S CB -0.337 62.979 63.200 0.194 0.000 1.064 125 S HN 0.795 nan 8.310 nan 0.000 0.420 126 A N 0.970 123.962 122.820 0.287 0.000 1.930 126 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 126 A C 2.242 180.005 177.584 0.298 0.000 1.175 126 A CA 1.602 53.821 52.037 0.303 0.000 0.627 126 A CB -1.145 18.130 19.000 0.459 0.000 0.815 126 A HN 0.556 nan 8.150 nan 0.000 0.443 127 G N -3.180 105.795 108.800 0.291 0.000 2.712 127 G HA2 0.051 4.011 3.960 -0.000 0.000 0.212 127 G HA3 0.051 4.011 3.960 -0.000 0.000 0.212 127 G C 1.082 176.275 174.900 0.489 0.000 1.142 127 G CA 0.812 46.127 45.100 0.359 0.000 0.789 127 G HN 0.628 nan 8.290 nan 0.000 0.535 128 W N -0.414 120.952 121.300 0.109 0.000 5.240 128 W HA 0.029 4.689 4.660 -0.000 0.000 0.175 128 W C 1.251 177.762 176.519 -0.012 0.000 1.922 128 W CA 0.211 57.581 57.345 0.041 0.000 2.107 128 W CB -0.353 29.111 29.460 0.008 0.000 0.882 128 W HN 0.047 nan 8.180 nan 0.000 1.029 129 N N 1.817 120.642 118.700 0.208 0.000 2.061 129 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 129 N C 1.527 177.011 175.510 -0.043 0.000 1.030 129 N CA 2.450 55.539 53.050 0.065 0.000 0.856 129 N CB -0.816 37.772 38.487 0.169 0.000 1.023 129 N HN 0.109 nan 8.380 nan 0.000 0.424 130 I N 1.673 122.258 120.570 0.025 0.000 2.110 130 I HA -0.133 4.037 4.170 -0.000 0.000 0.236 130 I C -0.547 175.496 176.117 -0.123 0.000 1.068 130 I CA 1.233 62.531 61.300 -0.005 0.000 1.333 130 I CB -2.524 35.513 38.000 0.062 0.000 1.054 130 I HN 0.090 nan 8.210 nan 0.000 0.402 131 P HA -0.166 nan 4.420 nan 0.000 0.214 131 P C 1.964 179.013 177.300 -0.418 0.000 1.163 131 P CA 1.703 64.525 63.100 -0.463 0.000 0.889 131 P CB -0.089 30.897 31.700 -1.190 0.000 0.790 132 I N -0.154 120.107 120.570 -0.515 0.000 2.394 132 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 132 I C 2.679 178.613 176.117 -0.305 0.000 1.136 132 I CA 1.666 62.654 61.300 -0.519 0.000 1.425 132 I CB -2.192 35.250 38.000 -0.929 0.000 1.079 132 I HN 0.032 nan 8.210 nan 0.000 0.425 133 G N 0.817 109.461 108.800 -0.260 0.000 2.422 133 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 133 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 133 G C 1.814 176.643 174.900 -0.118 0.000 1.140 133 G CA 0.245 45.231 45.100 -0.190 0.000 0.775 133 G HN 0.325 nan 8.290 nan 0.000 0.545 134 L N -0.432 120.721 121.223 -0.116 0.000 2.240 134 L HA 0.211 4.550 4.340 -0.000 0.000 0.211 134 L C 2.480 179.300 176.870 -0.083 0.000 1.106 134 L CA 0.289 55.086 54.840 -0.073 0.000 0.793 134 L CB -0.079 41.952 42.059 -0.046 0.000 0.927 134 L HN 0.166 nan 8.230 nan 0.000 0.446 135 L N -2.414 118.716 121.223 -0.155 0.000 2.529 135 L HA -0.084 4.256 4.340 -0.000 0.000 0.223 135 L C 2.219 178.931 176.870 -0.263 0.000 1.113 135 L CA 0.006 54.690 54.840 -0.260 0.000 0.861 135 L CB -0.417 41.366 42.059 -0.460 0.000 1.012 135 L HN 0.107 nan 8.230 nan 0.000 0.461 136 Y N 0.978 121.105 120.300 -0.288 0.000 2.100 136 Y HA -0.450 4.100 4.550 -0.000 0.000 0.267 136 Y C 2.435 178.217 175.900 -0.196 0.000 1.250 136 Y CA 1.914 59.871 58.100 -0.238 0.000 1.105 136 Y CB -0.583 37.773 38.460 -0.173 0.000 0.924 136 Y HN 0.218 nan 8.280 nan 0.000 0.508 137 c N -0.124 118.378 118.600 -0.163 0.000 2.576 137 c HA 0.020 4.590 4.570 -0.000 0.000 0.267 137 c C 1.909 175.887 174.090 -0.187 0.000 1.364 137 c CA 0.463 56.675 56.329 -0.194 0.000 1.723 137 c CB -1.079 41.387 42.510 -0.072 0.000 1.778 137 c HN 0.502 nan 8.230 nan 0.000 0.572 138 D N 0.583 120.846 120.400 -0.229 0.000 2.271 138 D HA 0.118 4.757 4.640 -0.000 0.000 0.206 138 D C 0.788 176.960 176.300 -0.213 0.000 0.967 138 D CA 0.325 54.216 54.000 -0.182 0.000 0.867 138 D CB -0.008 40.665 40.800 -0.211 0.000 0.960 138 D HN 0.394 nan 8.370 nan 0.000 0.509 139 L N 2.671 123.658 121.223 -0.393 0.000 2.483 139 L HA 0.182 4.522 4.340 -0.000 0.000 0.276 139 L C -1.765 175.014 176.870 -0.152 0.000 1.213 139 L CA -1.393 53.267 54.840 -0.301 0.000 0.843 139 L CB -0.125 41.705 42.059 -0.383 0.000 1.107 139 L HN -0.048 nan 8.230 nan 0.000 0.487 140 P HA 0.118 nan 4.420 nan 0.000 0.274 140 P C -0.857 176.401 177.300 -0.071 0.000 1.246 140 P CA -0.372 62.706 63.100 -0.036 0.000 0.795 140 P CB 0.994 32.699 31.700 0.008 0.000 1.006 141 E N 0.968 121.134 120.200 -0.057 0.000 2.248 141 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 141 E C -1.663 174.924 176.600 -0.022 0.000 1.008 141 E CA -1.882 54.484 56.400 -0.056 0.000 0.856 141 E CB 0.410 30.079 29.700 -0.053 0.000 1.120 141 E HN 0.455 nan 8.360 nan 0.000 0.397 142 P HA 0.145 nan 4.420 nan 0.000 0.274 142 P C -0.527 176.749 177.300 -0.039 0.000 1.231 142 P CA -0.149 62.939 63.100 -0.020 0.000 0.790 142 P CB 0.841 32.545 31.700 0.007 0.000 0.951 143 R N 0.463 120.921 120.500 -0.070 0.000 2.356 143 R HA 0.154 4.494 4.340 -0.000 0.000 0.234 143 R C 0.302 176.600 176.300 -0.004 0.000 0.929 143 R CA -0.011 56.024 56.100 -0.110 0.000 1.084 143 R CB 0.028 30.152 30.300 -0.292 0.000 1.105 143 R HN 0.321 nan 8.270 nan 0.000 0.515 144 K N 1.559 121.972 120.400 0.022 0.000 2.471 144 K HA 0.293 4.613 4.320 -0.000 0.000 0.252 144 K C -2.575 174.064 176.600 0.065 0.000 0.938 144 K CA -2.266 54.055 56.287 0.056 0.000 0.796 144 K CB 1.555 34.092 32.500 0.062 0.000 1.161 144 K HN -0.213 nan 8.250 nan 0.000 0.425 145 P HA 0.030 nan 4.420 nan 0.000 0.274 145 P C 0.510 177.819 177.300 0.014 0.000 1.237 145 P CA -0.580 62.560 63.100 0.066 0.000 0.793 145 P CB 0.894 32.660 31.700 0.110 0.000 0.977 146 L N 2.113 123.357 121.223 0.035 0.000 2.013 146 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 146 L C 2.212 179.074 176.870 -0.014 0.000 1.073 146 L CA 2.124 57.001 54.840 0.062 0.000 0.753 146 L CB -1.228 40.926 42.059 0.159 0.000 0.890 146 L HN 0.348 nan 8.230 nan 0.000 0.432 147 E N -0.462 119.624 120.200 -0.190 0.000 2.097 147 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 147 E C 2.168 178.543 176.600 -0.376 0.000 1.000 147 E CA 1.346 57.492 56.400 -0.424 0.000 0.804 147 E CB -0.293 28.620 29.700 -1.311 0.000 0.740 147 E HN 0.279 nan 8.360 nan 0.000 0.454 148 K N 0.721 120.909 120.400 -0.353 0.000 1.991 148 K HA -0.126 4.193 4.320 -0.000 0.000 0.212 148 K C 2.012 178.637 176.600 0.043 0.000 1.049 148 K CA 1.710 57.995 56.287 -0.002 0.000 0.932 148 K CB -0.421 32.151 32.500 0.119 0.000 0.717 148 K HN 0.164 nan 8.250 nan 0.000 0.441 149 A N 0.611 123.437 122.820 0.009 0.000 2.015 149 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 149 A C 2.405 180.008 177.584 0.033 0.000 1.163 149 A CA 1.482 53.523 52.037 0.006 0.000 0.646 149 A CB -0.396 18.570 19.000 -0.057 0.000 0.806 149 A HN 0.167 nan 8.150 nan 0.000 0.448 150 V N -0.282 119.661 119.914 0.048 0.000 2.358 150 V HA -0.194 3.925 4.120 -0.000 0.000 0.246 150 V C 2.992 179.252 176.094 0.275 0.000 1.047 150 V CA 1.732 64.110 62.300 0.130 0.000 1.035 150 V CB -1.122 30.797 31.823 0.160 0.000 0.658 150 V HN 0.579 nan 8.190 nan 0.000 0.452 151 A N 0.237 123.190 122.820 0.221 0.000 2.019 151 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 151 A C 2.007 179.717 177.584 0.211 0.000 1.164 151 A CA 1.742 53.928 52.037 0.248 0.000 0.644 151 A CB -0.497 18.640 19.000 0.228 0.000 0.805 151 A HN 0.603 nan 8.150 nan 0.000 0.449 152 N N -1.680 117.118 118.700 0.163 0.000 2.415 152 N HA 0.000 4.740 4.740 -0.000 0.000 0.176 152 N C 1.314 176.882 175.510 0.098 0.000 1.042 152 N CA 0.739 53.858 53.050 0.115 0.000 0.902 152 N CB -0.262 38.276 38.487 0.084 0.000 0.986 152 N HN 0.545 nan 8.380 nan 0.000 0.447 153 F N 1.091 120.996 119.950 -0.075 0.000 2.098 153 F HA 0.102 4.629 4.527 -0.000 0.000 0.294 153 F C 0.442 176.099 175.800 -0.238 0.000 1.107 153 F CA 0.689 58.547 58.000 -0.237 0.000 1.234 153 F CB -0.183 38.553 39.000 -0.441 0.000 1.002 153 F HN -0.264 nan 8.300 nan 0.000 0.472 154 F N 0.390 120.422 119.950 0.137 0.000 2.380 154 F HA 0.202 4.729 4.527 -0.000 0.000 0.325 154 F C 1.573 177.378 175.800 0.009 0.000 1.136 154 F CA -0.233 57.786 58.000 0.032 0.000 1.171 154 F CB 0.632 39.752 39.000 0.200 0.000 1.230 154 F HN -0.083 nan 8.300 nan 0.000 0.554 155 S N -0.236 115.576 115.700 0.187 0.000 2.622 155 S HA 0.583 5.053 4.470 -0.000 0.000 0.236 155 S C 0.234 174.905 174.600 0.118 0.000 0.956 155 S CA 0.065 58.324 58.200 0.099 0.000 0.971 155 S CB -0.744 62.473 63.200 0.028 0.000 0.782 155 S HN 1.219 nan 8.310 nan 0.000 0.468 156 G N 0.215 109.122 108.800 0.178 0.000 2.306 156 G HA2 0.395 4.355 3.960 -0.000 0.000 0.340 156 G HA3 0.395 4.355 3.960 -0.000 0.000 0.340 156 G C -0.850 174.131 174.900 0.136 0.000 1.630 156 G CA -0.316 44.872 45.100 0.147 0.000 0.937 156 G HN 1.015 nan 8.290 nan 0.000 0.693 157 S N -1.398 114.394 115.700 0.153 0.000 2.727 157 S HA 0.776 5.246 4.470 -0.000 0.000 0.278 157 S C -1.032 173.678 174.600 0.184 0.000 1.186 157 S CA -0.403 57.882 58.200 0.143 0.000 0.836 157 S CB 1.763 65.078 63.200 0.192 0.000 1.186 157 S HN 2.192 nan 8.310 nan 0.000 0.499 158 c N 1.560 120.294 118.600 0.224 0.000 2.356 158 c HA 0.834 5.404 4.570 -0.000 0.000 0.324 158 c C -0.059 174.216 174.090 0.308 0.000 1.167 158 c CA 0.157 56.629 56.329 0.238 0.000 1.420 158 c CB -0.655 41.989 42.510 0.222 0.000 2.036 158 c HN 1.118 nan 8.230 nan 0.000 0.435 159 A N 7.761 130.719 122.820 0.229 0.000 2.802 159 A HA 0.643 4.963 4.320 -0.000 0.000 0.344 159 A C -2.706 174.926 177.584 0.081 0.000 1.215 159 A CA -1.174 50.942 52.037 0.130 0.000 0.821 159 A CB 0.019 19.009 19.000 -0.017 0.000 1.099 159 A HN 0.705 nan 8.150 nan 0.000 0.479 160 P HA 0.170 nan 4.420 nan 0.000 0.263 160 P C 0.476 177.859 177.300 0.138 0.000 1.175 160 P CA 0.491 63.713 63.100 0.203 0.000 0.761 160 P CB 0.204 32.125 31.700 0.369 0.000 0.794 161 c N 0.847 119.532 118.600 0.141 0.000 5.277 161 c HA -0.105 4.464 4.570 -0.000 0.000 0.225 161 c C 1.174 175.294 174.090 0.051 0.000 1.237 161 c CA 0.266 56.667 56.329 0.120 0.000 1.297 161 c CB -2.495 40.132 42.510 0.195 0.000 1.947 161 c HN 0.793 nan 8.230 nan 0.000 0.642 162 A N 0.490 123.322 122.820 0.020 0.000 2.304 162 A HA 0.525 4.844 4.320 -0.000 0.000 0.271 162 A C 0.025 177.679 177.584 0.116 0.000 1.091 162 A CA 0.678 52.734 52.037 0.031 0.000 0.812 162 A CB 0.208 19.204 19.000 -0.006 0.000 1.056 162 A HN 0.510 nan 8.150 nan 0.000 0.489 163 D N 1.050 121.571 120.400 0.202 0.000 2.374 163 D HA 0.359 4.999 4.640 -0.000 0.000 0.240 163 D C 1.338 177.704 176.300 0.109 0.000 1.229 163 D CA 0.705 54.785 54.000 0.134 0.000 0.895 163 D CB 0.423 41.278 40.800 0.092 0.000 1.046 163 D HN 0.464 nan 8.370 nan 0.000 0.498 164 G N 2.672 111.517 108.800 0.074 0.000 2.509 164 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 164 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 164 G C 1.381 176.279 174.900 -0.004 0.000 1.124 164 G CA 0.782 45.920 45.100 0.064 0.000 0.776 164 G HN 0.520 nan 8.290 nan 0.000 0.547 165 T N 0.679 115.197 114.554 -0.060 0.000 2.737 165 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 165 T C 1.833 176.420 174.700 -0.188 0.000 1.038 165 T CA 1.279 63.321 62.100 -0.097 0.000 1.144 165 T CB -0.124 68.687 68.868 -0.095 0.000 0.866 165 T HN 0.216 nan 8.240 nan 0.000 0.434 166 D N -0.001 120.162 120.400 -0.395 0.000 2.305 166 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 166 D C -0.353 175.437 176.300 -0.850 0.000 0.974 166 D CA 0.663 54.225 54.000 -0.730 0.000 0.871 166 D CB 0.215 40.325 40.800 -1.150 0.000 0.947 166 D HN 0.374 nan 8.370 nan 0.000 0.516 167 F N 0.615 120.597 119.950 0.052 0.000 2.584 167 F HA 0.263 4.790 4.527 -0.000 0.000 0.328 167 F C -1.702 174.142 175.800 0.074 0.000 1.407 167 F CA -2.306 55.736 58.000 0.071 0.000 1.145 167 F CB 1.233 40.282 39.000 0.081 0.000 1.440 167 F HN -0.218 nan 8.300 nan 0.000 0.580 168 P HA -0.228 nan 4.420 nan 0.000 0.217 168 P C 0.900 178.288 177.300 0.146 0.000 1.148 168 P CA 1.661 64.831 63.100 0.117 0.000 0.828 168 P CB 0.409 32.153 31.700 0.075 0.000 0.783 169 Q N -0.296 119.609 119.800 0.175 0.000 2.291 169 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 169 Q C 2.249 178.368 176.000 0.199 0.000 0.976 169 Q CA 0.925 56.834 55.803 0.176 0.000 0.875 169 Q CB -0.718 28.132 28.738 0.188 0.000 0.927 169 Q HN 0.312 nan 8.270 nan 0.000 0.450 170 L N -0.918 120.440 121.223 0.224 0.000 2.552 170 L HA 0.001 4.341 4.340 -0.000 0.000 0.227 170 L C 0.569 177.551 176.870 0.187 0.000 1.146 170 L CA 0.068 55.039 54.840 0.219 0.000 0.858 170 L CB 0.172 42.362 42.059 0.219 0.000 0.969 170 L HN 0.335 nan 8.230 nan 0.000 0.451 171 c N -1.746 116.954 118.600 0.166 0.000 3.240 171 c HA 0.104 4.674 4.570 -0.000 0.000 0.271 171 c C 2.069 176.239 174.090 0.133 0.000 1.534 171 c CA -0.679 55.738 56.329 0.147 0.000 1.796 171 c CB -0.298 42.285 42.510 0.123 0.000 2.892 171 c HN 0.476 nan 8.230 nan 0.000 0.566 172 Q N 0.863 120.743 119.800 0.134 0.000 2.124 172 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 172 Q C 1.580 177.653 176.000 0.120 0.000 0.977 172 Q CA 1.490 57.361 55.803 0.114 0.000 0.850 172 Q CB 0.074 28.878 28.738 0.110 0.000 0.901 172 Q HN 0.516 nan 8.270 nan 0.000 0.429 173 L N -0.277 121.032 121.223 0.143 0.000 2.492 173 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 173 L C 0.566 177.597 176.870 0.268 0.000 1.132 173 L CA 0.421 55.367 54.840 0.177 0.000 0.850 173 L CB 0.455 42.594 42.059 0.134 0.000 0.966 173 L HN 0.496 nan 8.230 nan 0.000 0.454 174 c N -3.881 114.847 118.600 0.213 0.000 3.355 174 c HA 0.458 5.027 4.570 -0.000 0.000 0.287 174 c C -2.662 171.499 174.090 0.119 0.000 1.036 174 c CA -2.248 54.192 56.329 0.185 0.000 1.246 174 c CB -0.399 42.272 42.510 0.267 0.000 1.754 174 c HN 0.016 nan 8.230 nan 0.000 0.592 175 P HA 0.242 nan 4.420 nan 0.000 0.259 175 P C 1.350 178.683 177.300 0.056 0.000 1.155 175 P CA 3.073 66.212 63.100 0.064 0.000 0.759 175 P CB 0.174 31.900 31.700 0.043 0.000 0.753 176 G N 2.620 111.455 108.800 0.058 0.000 2.284 176 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.230 176 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.230 176 G C 0.548 175.487 174.900 0.065 0.000 1.021 176 G CA -0.176 44.953 45.100 0.048 0.000 0.619 176 G HN 0.685 nan 8.290 nan 0.000 0.510 177 c N 1.212 119.867 118.600 0.092 0.000 4.167 177 c HA 0.017 4.587 4.570 -0.000 0.000 0.302 177 c C 1.819 175.974 174.090 0.108 0.000 1.384 177 c CA 0.403 56.802 56.329 0.117 0.000 2.041 177 c CB -2.056 40.520 42.510 0.110 0.000 1.303 177 c HN 2.089 nan 8.230 nan 0.000 0.718 178 G N -0.179 108.673 108.800 0.087 0.000 2.287 178 G HA2 0.204 4.164 3.960 -0.000 0.000 0.235 178 G HA3 0.204 4.164 3.960 -0.000 0.000 0.235 178 G C 0.582 175.515 174.900 0.054 0.000 1.258 178 G CA 0.528 45.653 45.100 0.042 0.000 0.884 178 G HN 1.080 nan 8.290 nan 0.000 0.518 179 c N 3.464 122.052 118.600 -0.021 0.000 2.306 179 c HA 0.688 5.258 4.570 -0.000 0.000 0.341 179 c C 0.973 174.767 174.090 -0.493 0.000 1.381 179 c CA 0.035 56.340 56.329 -0.040 0.000 1.784 179 c CB -2.753 39.816 42.510 0.099 0.000 2.555 179 c HN 0.990 nan 8.230 nan 0.000 0.565 180 S N -1.389 113.777 115.700 -0.890 0.000 2.703 180 S HA 0.293 4.763 4.470 -0.000 0.000 0.273 180 S C 0.551 174.677 174.600 -0.789 0.000 1.178 180 S CA 0.406 57.970 58.200 -1.061 0.000 0.838 180 S CB 0.583 63.536 63.200 -0.413 0.000 1.178 180 S HN 0.433 nan 8.310 nan 0.000 0.494 181 T N -0.283 114.088 114.554 -0.304 0.000 3.163 181 T HA 0.164 4.514 4.350 -0.000 0.000 0.260 181 T C 1.557 176.352 174.700 0.159 0.000 1.156 181 T CA 0.591 62.764 62.100 0.122 0.000 1.072 181 T CB -0.847 68.242 68.868 0.367 0.000 0.937 181 T HN 0.505 nan 8.240 nan 0.000 0.528 182 L N 0.557 121.777 121.223 -0.005 0.000 2.291 182 L HA 0.128 4.468 4.340 -0.000 0.000 0.214 182 L C 1.295 178.180 176.870 0.026 0.000 1.120 182 L CA 0.337 55.178 54.840 0.001 0.000 0.799 182 L CB -0.493 41.518 42.059 -0.081 0.000 0.925 182 L HN 0.294 nan 8.230 nan 0.000 0.446 183 N N 1.010 119.729 118.700 0.031 0.000 2.420 183 N HA -0.003 4.737 4.740 -0.000 0.000 0.249 183 N C 1.011 176.592 175.510 0.117 0.000 1.033 183 N CA -0.182 52.906 53.050 0.064 0.000 0.944 183 N CB 1.185 39.740 38.487 0.115 0.000 1.113 183 N HN 0.227 nan 8.380 nan 0.000 0.502 184 Q N 2.857 122.659 119.800 0.003 0.000 2.368 184 Q HA -0.161 4.178 4.340 -0.000 0.000 0.210 184 Q C -0.257 175.855 176.000 0.187 0.000 0.982 184 Q CA 1.488 57.295 55.803 0.007 0.000 0.884 184 Q CB -0.178 28.454 28.738 -0.176 0.000 0.933 184 Q HN 0.557 nan 8.270 nan 0.000 0.460 185 Y N -0.385 120.007 120.300 0.154 0.000 2.658 185 Y HA 0.308 4.858 4.550 -0.000 0.000 0.276 185 Y C -0.358 175.654 175.900 0.187 0.000 1.167 185 Y CA -2.133 56.052 58.100 0.141 0.000 1.230 185 Y CB -0.242 38.282 38.460 0.106 0.000 1.144 185 Y HN 0.142 nan 8.280 nan 0.000 0.529 186 F N 0.831 120.909 119.950 0.214 0.000 2.389 186 F HA 0.570 5.097 4.527 -0.000 0.000 0.337 186 F C 1.046 176.917 175.800 0.120 0.000 1.112 186 F CA 0.583 58.672 58.000 0.147 0.000 1.192 186 F CB 0.548 39.620 39.000 0.120 0.000 1.185 186 F HN 0.306 nan 8.300 nan 0.000 0.552 187 G N 4.266 112.527 108.800 -0.899 0.000 2.804 187 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.230 187 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.230 187 G C 0.007 174.760 174.900 -0.244 0.000 1.386 187 G CA 0.148 44.831 45.100 -0.694 0.000 0.875 187 G HN 0.829 nan 8.290 nan 0.000 0.557 188 Y N 0.369 120.616 120.300 -0.089 0.000 2.014 188 Y HA -0.152 4.397 4.550 -0.000 0.000 0.272 188 Y C 3.471 179.381 175.900 0.017 0.000 1.164 188 Y CA 2.605 60.683 58.100 -0.036 0.000 1.114 188 Y CB -0.965 37.444 38.460 -0.085 0.000 0.961 188 Y HN 0.443 nan 8.280 nan 0.000 0.489 189 S N -0.445 115.383 115.700 0.215 0.000 2.423 189 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 189 S C 2.298 177.029 174.600 0.217 0.000 1.014 189 S CA 0.882 59.194 58.200 0.187 0.000 0.965 189 S CB -0.828 62.450 63.200 0.130 0.000 0.785 189 S HN 0.660 nan 8.310 nan 0.000 0.495 190 G N 1.405 110.322 108.800 0.196 0.000 2.394 190 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.215 190 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.215 190 G C 1.562 176.558 174.900 0.160 0.000 1.165 190 G CA 0.729 45.982 45.100 0.255 0.000 0.784 190 G HN 0.548 nan 8.290 nan 0.000 0.535 191 A N 0.349 123.224 122.820 0.091 0.000 1.933 191 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 191 A C 2.160 179.721 177.584 -0.039 0.000 1.175 191 A CA 1.590 53.629 52.037 0.003 0.000 0.628 191 A CB -0.540 18.485 19.000 0.042 0.000 0.814 191 A HN 0.388 nan 8.150 nan 0.000 0.444 192 F N 0.570 120.479 119.950 -0.067 0.000 2.146 192 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 192 F C 2.141 177.878 175.800 -0.105 0.000 1.096 192 F CA 2.035 59.972 58.000 -0.104 0.000 1.275 192 F CB -0.193 38.740 39.000 -0.111 0.000 1.008 192 F HN 0.199 nan 8.300 nan 0.000 0.480 193 K N -0.375 119.963 120.400 -0.104 0.000 2.097 193 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 193 K C 2.464 178.856 176.600 -0.347 0.000 1.049 193 K CA 1.491 57.705 56.287 -0.121 0.000 0.933 193 K CB -0.792 31.827 32.500 0.199 0.000 0.717 193 K HN 0.485 nan 8.250 nan 0.000 0.442 194 c N 0.881 119.064 118.600 -0.695 0.000 2.413 194 c HA -0.115 4.455 4.570 -0.000 0.000 0.277 194 c C 2.481 176.254 174.090 -0.530 0.000 1.265 194 c CA 0.884 56.549 56.329 -1.107 0.000 1.752 194 c CB -0.907 40.983 42.510 -1.033 0.000 1.998 194 c HN 0.628 nan 8.230 nan 0.000 0.489 195 L N 1.589 122.548 121.223 -0.440 0.000 2.049 195 L HA 0.022 4.362 4.340 -0.000 0.000 0.203 195 L C 2.606 179.309 176.870 -0.278 0.000 1.074 195 L CA 2.465 57.112 54.840 -0.321 0.000 0.749 195 L CB -1.166 40.703 42.059 -0.317 0.000 0.907 195 L HN 0.386 nan 8.230 nan 0.000 0.439 196 K N -0.536 119.605 120.400 -0.431 0.000 2.044 196 K HA -0.248 4.071 4.320 -0.000 0.000 0.210 196 K C 1.632 178.165 176.600 -0.112 0.000 1.049 196 K CA 2.155 58.286 56.287 -0.259 0.000 0.927 196 K CB -0.316 31.952 32.500 -0.386 0.000 0.713 196 K HN 0.421 nan 8.250 nan 0.000 0.443 197 D N -0.992 119.348 120.400 -0.100 0.000 2.264 197 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 197 D C 1.142 177.429 176.300 -0.020 0.000 0.966 197 D CA 1.416 55.412 54.000 -0.007 0.000 0.864 197 D CB 0.122 40.981 40.800 0.099 0.000 0.933 197 D HN 0.617 nan 8.370 nan 0.000 0.499 198 G N -0.113 108.646 108.800 -0.069 0.000 2.144 198 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 198 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 198 G C 1.136 176.012 174.900 -0.041 0.000 0.988 198 G CA 0.605 45.673 45.100 -0.053 0.000 0.659 198 G HN 0.506 nan 8.290 nan 0.000 0.522 199 A N -0.423 122.362 122.820 -0.059 0.000 1.929 199 A HA 0.595 4.915 4.320 -0.000 0.000 0.216 199 A C 1.713 179.261 177.584 -0.060 0.000 1.176 199 A CA 2.223 54.243 52.037 -0.028 0.000 0.628 199 A CB -0.134 18.865 19.000 -0.002 0.000 0.816 199 A HN 1.864 nan 8.150 nan 0.000 0.444 200 G N -2.061 106.667 108.800 -0.121 0.000 2.568 200 G HA2 0.466 4.425 3.960 -0.000 0.000 0.313 200 G HA3 0.466 4.425 3.960 -0.000 0.000 0.313 200 G C -0.526 174.319 174.900 -0.091 0.000 1.227 200 G CA -0.068 44.962 45.100 -0.118 0.000 0.979 200 G HN 0.025 nan 8.290 nan 0.000 0.486 201 D N -1.322 119.038 120.400 -0.067 0.000 2.355 201 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 201 D C 0.453 176.807 176.300 0.089 0.000 1.010 201 D CA 0.651 54.676 54.000 0.042 0.000 0.875 201 D CB 1.506 42.320 40.800 0.023 0.000 0.966 201 D HN 0.141 nan 8.370 nan 0.000 0.512 202 V N -0.141 119.720 119.914 -0.089 0.000 3.049 202 V HA 0.708 4.828 4.120 -0.000 0.000 0.309 202 V C -1.855 173.976 176.094 -0.437 0.000 1.148 202 V CA -0.790 61.379 62.300 -0.219 0.000 0.990 202 V CB 2.230 33.899 31.823 -0.256 0.000 1.039 202 V HN 0.029 nan 8.190 nan 0.000 0.430 203 A N 4.879 127.429 122.820 -0.449 0.000 2.353 203 A HA 0.823 5.143 4.320 -0.000 0.000 0.299 203 A C -1.362 176.003 177.584 -0.364 0.000 1.089 203 A CA -0.339 51.477 52.037 -0.368 0.000 0.736 203 A CB 0.840 19.756 19.000 -0.140 0.000 1.195 203 A HN 0.714 nan 8.150 nan 0.000 0.447 204 F N 3.121 123.044 119.950 -0.045 0.000 2.368 204 F HA 0.460 4.986 4.527 -0.000 0.000 0.362 204 F C 0.839 176.711 175.800 0.119 0.000 1.137 204 F CA -0.097 57.930 58.000 0.046 0.000 1.161 204 F CB 0.978 39.998 39.000 0.034 0.000 1.265 204 F HN 0.536 nan 8.300 nan 0.000 0.530 205 V N 0.303 120.393 119.914 0.293 0.000 3.426 205 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 205 V C -0.648 175.632 176.094 0.311 0.000 1.350 205 V CA -1.304 61.196 62.300 0.332 0.000 1.013 205 V CB 1.747 33.716 31.823 0.243 0.000 1.191 205 V HN 0.471 nan 8.190 nan 0.000 0.479 206 K N -0.362 120.141 120.400 0.170 0.000 2.211 206 K HA 0.487 4.807 4.320 -0.000 0.000 0.237 206 K C 1.244 177.771 176.600 -0.122 0.000 1.002 206 K CA 0.018 56.329 56.287 0.040 0.000 0.885 206 K CB 1.080 33.423 32.500 -0.261 0.000 1.136 206 K HN 0.903 nan 8.250 nan 0.000 0.448 207 H N 0.090 119.086 119.070 -0.123 0.000 2.390 207 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 207 H C 1.283 176.472 175.328 -0.231 0.000 1.106 207 H CA 2.137 58.007 56.048 -0.297 0.000 1.297 207 H CB -0.371 28.911 29.762 -0.799 0.000 1.375 207 H HN 0.687 nan 8.280 nan 0.000 0.509 208 S N 0.303 115.499 115.700 -0.839 0.000 2.527 208 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 208 S C 1.813 176.226 174.600 -0.312 0.000 0.985 208 S CA 0.577 58.517 58.200 -0.434 0.000 0.921 208 S CB -0.464 62.357 63.200 -0.632 0.000 0.772 208 S HN 0.436 nan 8.310 nan 0.000 0.529 209 T N 3.220 117.522 114.554 -0.421 0.000 2.624 209 T HA -0.114 4.235 4.350 -0.000 0.000 0.268 209 T C 1.572 175.921 174.700 -0.584 0.000 1.041 209 T CA 1.768 63.616 62.100 -0.419 0.000 1.159 209 T CB -0.594 68.093 68.868 -0.302 0.000 0.863 209 T HN 0.480 nan 8.240 nan 0.000 0.434 210 I N 0.037 120.168 120.570 -0.732 0.000 2.226 210 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 210 I C 1.765 177.402 176.117 -0.800 0.000 1.100 210 I CA 1.537 62.191 61.300 -1.076 0.000 1.374 210 I CB -0.138 37.267 38.000 -0.991 0.000 1.057 210 I HN 0.148 nan 8.210 nan 0.000 0.413 211 F N 1.045 120.785 119.950 -0.351 0.000 2.293 211 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 211 F C 2.374 178.034 175.800 -0.234 0.000 1.086 211 F CA 1.113 58.973 58.000 -0.234 0.000 1.375 211 F CB -0.521 38.379 39.000 -0.167 0.000 1.045 211 F HN 0.119 nan 8.300 nan 0.000 0.516 212 E N -0.396 119.717 120.200 -0.144 0.000 2.358 212 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 212 E C 1.493 177.990 176.600 -0.171 0.000 1.010 212 E CA 0.490 56.798 56.400 -0.153 0.000 0.856 212 E CB -0.052 29.531 29.700 -0.195 0.000 0.795 212 E HN 0.452 nan 8.360 nan 0.000 0.504 213 N N -0.254 118.279 118.700 -0.279 0.000 2.407 213 N HA 0.102 4.842 4.740 -0.000 0.000 0.182 213 N C 0.017 175.432 175.510 -0.158 0.000 1.079 213 N CA 0.277 53.192 53.050 -0.225 0.000 0.882 213 N CB 1.097 39.384 38.487 -0.334 0.000 1.106 213 N HN 0.036 nan 8.380 nan 0.000 0.461 214 L N 1.176 122.263 121.223 -0.227 0.000 2.316 214 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 214 L C 0.822 177.651 176.870 -0.068 0.000 1.006 214 L CA -0.392 54.376 54.840 -0.119 0.000 0.836 214 L CB 1.868 43.836 42.059 -0.151 0.000 1.221 214 L HN -0.053 nan 8.230 nan 0.000 0.418 215 A N 2.817 125.626 122.820 -0.019 0.000 2.072 215 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 215 A C 0.704 178.304 177.584 0.026 0.000 1.156 215 A CA 0.409 52.451 52.037 0.008 0.000 0.701 215 A CB -0.098 18.904 19.000 0.004 0.000 0.816 215 A HN 0.701 nan 8.150 nan 0.000 0.458 216 N N 0.468 119.183 118.700 0.025 0.000 2.426 216 N HA 0.117 4.857 4.740 -0.000 0.000 0.275 216 N C 0.367 175.903 175.510 0.042 0.000 1.019 216 N CA -0.269 52.801 53.050 0.034 0.000 0.941 216 N CB 1.576 40.083 38.487 0.033 0.000 1.123 216 N HN 0.234 nan 8.380 nan 0.000 0.486 217 K N 1.957 122.388 120.400 0.052 0.000 2.281 217 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 217 K C 1.390 178.023 176.600 0.055 0.000 1.046 217 K CA 0.777 57.101 56.287 0.062 0.000 0.938 217 K CB 0.080 32.621 32.500 0.067 0.000 0.737 217 K HN 0.622 nan 8.250 nan 0.000 0.458 218 A N 1.248 124.097 122.820 0.048 0.000 1.930 218 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 218 A C 1.660 179.281 177.584 0.062 0.000 1.175 218 A CA 1.612 53.676 52.037 0.045 0.000 0.627 218 A CB -0.200 18.821 19.000 0.036 0.000 0.815 218 A HN 0.299 nan 8.150 nan 0.000 0.443 219 D N -0.649 119.796 120.400 0.076 0.000 2.194 219 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 219 D C 2.103 178.523 176.300 0.200 0.000 0.964 219 D CA 0.692 54.767 54.000 0.126 0.000 0.846 219 D CB -0.198 40.672 40.800 0.117 0.000 0.962 219 D HN 0.428 nan 8.370 nan 0.000 0.490 220 R N 0.675 121.243 120.500 0.114 0.000 2.189 220 R HA -0.032 4.308 4.340 -0.000 0.000 0.218 220 R C 0.974 177.364 176.300 0.150 0.000 1.074 220 R CA 0.540 56.697 56.100 0.096 0.000 0.991 220 R CB 0.115 30.374 30.300 -0.068 0.000 0.883 220 R HN 0.070 nan 8.270 nan 0.000 0.457 221 D N 0.670 121.133 120.400 0.105 0.000 2.378 221 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 221 D C 1.151 177.479 176.300 0.048 0.000 1.012 221 D CA 0.756 54.798 54.000 0.069 0.000 0.905 221 D CB 0.295 41.121 40.800 0.043 0.000 0.895 221 D HN 0.113 nan 8.370 nan 0.000 0.532 222 Q N -0.426 119.418 119.800 0.074 0.000 2.247 222 Q HA 0.079 4.418 4.340 -0.000 0.000 0.204 222 Q C -0.608 175.198 176.000 -0.322 0.000 0.872 222 Q CA -0.049 55.687 55.803 -0.111 0.000 0.951 222 Q CB 0.606 29.248 28.738 -0.161 0.000 1.099 222 Q HN 0.327 nan 8.270 nan 0.000 0.501 223 Y N -0.581 119.708 120.300 -0.019 0.000 2.545 223 Y HA 0.418 4.968 4.550 -0.000 0.000 0.348 223 Y C 0.335 176.215 175.900 -0.035 0.000 1.002 223 Y CA -0.890 57.197 58.100 -0.021 0.000 1.039 223 Y CB 1.780 40.251 38.460 0.019 0.000 1.271 223 Y HN -0.156 nan 8.280 nan 0.000 0.467 224 E N 1.000 121.263 120.200 0.104 0.000 2.431 224 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 224 E C -1.631 174.996 176.600 0.045 0.000 0.953 224 E CA -1.054 55.370 56.400 0.040 0.000 0.810 224 E CB 2.769 32.451 29.700 -0.030 0.000 1.369 224 E HN 0.380 nan 8.360 nan 0.000 0.440 225 L N 1.285 122.527 121.223 0.032 0.000 2.354 225 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 225 L C -0.943 175.942 176.870 0.025 0.000 1.005 225 L CA -0.844 54.026 54.840 0.050 0.000 0.819 225 L CB 1.394 43.508 42.059 0.092 0.000 1.311 225 L HN 0.266 nan 8.230 nan 0.000 0.423 226 L N 1.899 123.148 121.223 0.043 0.000 2.264 226 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 226 L C -0.614 176.299 176.870 0.071 0.000 1.044 226 L CA -0.471 54.397 54.840 0.046 0.000 0.807 226 L CB 1.256 43.367 42.059 0.087 0.000 1.192 226 L HN 0.648 nan 8.230 nan 0.000 0.425 227 c N 2.965 121.590 118.600 0.043 0.000 2.365 227 c HA 0.300 4.870 4.570 -0.000 0.000 0.349 227 c C 1.969 176.078 174.090 0.031 0.000 1.191 227 c CA -0.873 55.471 56.329 0.026 0.000 2.114 227 c CB 1.199 43.706 42.510 -0.005 0.000 2.367 227 c HN 0.828 nan 8.230 nan 0.000 0.530 228 L N 1.362 122.593 121.223 0.012 0.000 2.127 228 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 228 L C 1.724 178.603 176.870 0.016 0.000 1.089 228 L CA 1.613 56.463 54.840 0.018 0.000 0.757 228 L CB -0.489 41.565 42.059 -0.008 0.000 0.899 228 L HN 0.825 nan 8.230 nan 0.000 0.434 229 D N -1.502 118.899 120.400 0.002 0.000 2.400 229 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 229 D C 0.035 176.343 176.300 0.013 0.000 1.184 229 D CA -0.176 53.826 54.000 0.003 0.000 0.853 229 D CB -0.745 40.049 40.800 -0.009 0.000 0.944 229 D HN 0.132 nan 8.370 nan 0.000 0.501 230 N N 0.164 118.881 118.700 0.028 0.000 2.725 230 N HA -0.162 4.577 4.740 -0.000 0.000 0.251 230 N C -0.536 174.986 175.510 0.020 0.000 1.031 230 N CA 1.516 54.589 53.050 0.037 0.000 0.720 230 N CB -1.830 36.682 38.487 0.042 0.000 0.930 230 N HN 0.705 nan 8.380 nan 0.000 0.543 231 T N -3.133 111.427 114.554 0.010 0.000 2.838 231 T HA 0.744 5.094 4.350 -0.000 0.000 0.292 231 T C -0.106 174.588 174.700 -0.011 0.000 1.113 231 T CA -1.001 61.096 62.100 -0.004 0.000 1.008 231 T CB 2.666 71.530 68.868 -0.008 0.000 1.259 231 T HN 0.173 nan 8.240 nan 0.000 0.520 232 R N 0.266 120.753 120.500 -0.023 0.000 2.670 232 R HA 0.704 5.044 4.340 -0.000 0.000 0.289 232 R C -0.736 175.554 176.300 -0.017 0.000 0.965 232 R CA -0.966 55.117 56.100 -0.029 0.000 0.899 232 R CB 2.264 32.528 30.300 -0.060 0.000 1.173 232 R HN 0.576 nan 8.270 nan 0.000 0.456 233 K N 1.828 122.226 120.400 -0.003 0.000 2.444 233 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 233 K C -2.635 173.978 176.600 0.022 0.000 0.993 233 K CA -2.142 54.148 56.287 0.005 0.000 0.847 233 K CB 2.245 34.748 32.500 0.004 0.000 1.340 233 K HN 0.244 nan 8.250 nan 0.000 0.446 234 P HA -0.080 nan 4.420 nan 0.000 0.271 234 P C 0.763 178.113 177.300 0.083 0.000 1.233 234 P CA -0.344 62.784 63.100 0.047 0.000 0.789 234 P CB 0.472 32.198 31.700 0.043 0.000 0.951 235 V N -1.937 118.035 119.914 0.097 0.000 3.141 235 V HA -0.143 3.977 4.120 -0.000 0.000 0.265 235 V C 0.646 176.953 176.094 0.356 0.000 1.126 235 V CA 1.682 64.064 62.300 0.137 0.000 1.141 235 V CB -1.393 30.394 31.823 -0.060 0.000 0.743 235 V HN 0.304 nan 8.190 nan 0.000 0.492 236 D N 0.706 121.292 120.400 0.311 0.000 2.347 236 D HA 0.002 4.642 4.640 -0.000 0.000 0.213 236 D C 1.499 177.800 176.300 0.001 0.000 0.985 236 D CA 0.777 54.964 54.000 0.312 0.000 0.879 236 D CB -0.094 40.813 40.800 0.178 0.000 0.919 236 D HN 0.612 nan 8.370 nan 0.000 0.526 237 E N 0.142 120.341 120.200 -0.002 0.000 2.349 237 E HA 0.021 4.371 4.350 -0.000 0.000 0.201 237 E C 0.428 176.946 176.600 -0.137 0.000 1.087 237 E CA -0.287 56.033 56.400 -0.133 0.000 1.128 237 E CB -0.048 29.617 29.700 -0.058 0.000 1.188 237 E HN 0.535 nan 8.360 nan 0.000 0.445 238 Y N -0.177 120.134 120.300 0.019 0.000 2.256 238 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 238 Y C 1.642 177.476 175.900 -0.109 0.000 1.155 238 Y CA 0.690 58.787 58.100 -0.005 0.000 1.203 238 Y CB -0.354 38.134 38.460 0.046 0.000 0.980 238 Y HN -0.127 nan 8.280 nan 0.000 0.530 239 K N 0.196 120.281 120.400 -0.525 0.000 2.209 239 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 239 K C 0.500 177.057 176.600 -0.072 0.000 1.048 239 K CA 1.466 57.521 56.287 -0.385 0.000 0.940 239 K CB -0.141 32.099 32.500 -0.434 0.000 0.729 239 K HN 0.509 nan 8.250 nan 0.000 0.451 240 D N -0.881 119.457 120.400 -0.104 0.000 2.402 240 D HA 0.039 4.679 4.640 -0.000 0.000 0.216 240 D C -0.361 175.884 176.300 -0.091 0.000 1.128 240 D CA 0.190 54.138 54.000 -0.087 0.000 0.833 240 D CB 0.547 41.296 40.800 -0.085 0.000 0.971 240 D HN 0.040 nan 8.370 nan 0.000 0.503 241 c N 2.703 121.272 118.600 -0.053 0.000 3.253 241 c HA 0.173 4.743 4.570 -0.000 0.000 0.230 241 c C -0.702 173.429 174.090 0.069 0.000 1.124 241 c CA -0.503 55.809 56.329 -0.029 0.000 1.143 241 c CB -0.920 41.600 42.510 0.017 0.000 1.794 241 c HN 0.401 nan 8.230 nan 0.000 0.617 242 H N 0.814 119.920 119.070 0.061 0.000 2.894 242 H HA 0.503 5.059 4.556 -0.000 0.000 0.368 242 H C -0.082 175.321 175.328 0.126 0.000 1.181 242 H CA -0.847 55.275 56.048 0.124 0.000 1.146 242 H CB 0.998 30.853 29.762 0.155 0.000 1.839 242 H HN 0.301 nan 8.280 nan 0.000 0.557 243 L N 0.034 121.434 121.223 0.294 0.000 2.202 243 L HA 0.369 4.709 4.340 -0.000 0.000 0.205 243 L C 0.933 177.942 176.870 0.231 0.000 1.083 243 L CA 1.096 56.054 54.840 0.196 0.000 0.790 243 L CB 0.016 42.190 42.059 0.192 0.000 0.942 243 L HN 0.813 nan 8.230 nan 0.000 0.452 244 A N -0.914 122.128 122.820 0.370 0.000 2.515 244 A HA 0.501 4.821 4.320 -0.000 0.000 0.292 244 A C -1.621 176.055 177.584 0.154 0.000 1.065 244 A CA -0.620 51.576 52.037 0.265 0.000 0.641 244 A CB 0.964 20.022 19.000 0.097 0.000 1.306 244 A HN 0.046 nan 8.150 nan 0.000 0.441 245 Q N 0.248 120.035 119.800 -0.021 0.000 2.307 245 Q HA 0.587 4.927 4.340 -0.000 0.000 0.262 245 Q C -0.567 175.241 176.000 -0.320 0.000 0.961 245 Q CA -0.829 54.836 55.803 -0.229 0.000 0.882 245 Q CB 2.251 30.785 28.738 -0.340 0.000 1.264 245 Q HN 1.047 nan 8.270 nan 0.000 0.446 246 V N -0.223 119.409 119.914 -0.470 0.000 3.001 246 V HA 0.698 4.817 4.120 -0.000 0.000 0.314 246 V C -2.777 173.025 176.094 -0.486 0.000 1.099 246 V CA -3.130 58.791 62.300 -0.633 0.000 0.989 246 V CB 1.604 32.990 31.823 -0.729 0.000 1.040 246 V HN 0.556 nan 8.190 nan 0.000 0.434 247 P HA 0.236 nan 4.420 nan 0.000 0.271 247 P C 0.030 177.509 177.300 0.297 0.000 1.218 247 P CA 0.125 63.190 63.100 -0.058 0.000 0.780 247 P CB 0.496 32.103 31.700 -0.154 0.000 0.901 248 S N 1.946 117.958 115.700 0.520 0.000 2.576 248 S HA 0.077 4.547 4.470 -0.000 0.000 0.272 248 S C 0.169 175.234 174.600 0.775 0.000 1.352 248 S CA -0.289 58.398 58.200 0.812 0.000 1.021 248 S CB -0.223 63.324 63.200 0.579 0.000 0.887 248 S HN 0.414 nan 8.310 nan 0.000 0.542 249 H N 0.796 120.218 119.070 0.586 0.000 2.852 249 H HA 0.348 4.904 4.556 -0.000 0.000 0.362 249 H C 0.658 176.218 175.328 0.386 0.000 1.122 249 H CA 0.501 56.819 56.048 0.450 0.000 1.419 249 H CB 0.621 30.630 29.762 0.412 0.000 1.401 249 H HN 0.887 nan 8.280 nan 0.000 0.609 250 T N -1.249 113.544 114.554 0.398 0.000 2.900 250 T HA 0.377 4.727 4.350 -0.000 0.000 0.303 250 T C -0.585 174.257 174.700 0.237 0.000 1.142 250 T CA -1.030 61.225 62.100 0.258 0.000 1.007 250 T CB 1.252 70.117 68.868 -0.006 0.000 1.156 250 T HN 0.239 nan 8.240 nan 0.000 0.490 251 V N 2.658 122.711 119.914 0.231 0.000 2.498 251 V HA 0.562 4.682 4.120 -0.000 0.000 0.279 251 V C 0.621 176.756 176.094 0.069 0.000 1.048 251 V CA -0.463 61.956 62.300 0.198 0.000 0.967 251 V CB 0.890 32.876 31.823 0.272 0.000 0.988 251 V HN 0.951 nan 8.190 nan 0.000 0.473 252 V N 2.304 122.228 119.914 0.017 0.000 2.769 252 V HA 1.080 5.200 4.120 -0.000 0.000 0.312 252 V C -0.078 175.988 176.094 -0.046 0.000 1.058 252 V CA -0.512 61.787 62.300 -0.002 0.000 0.952 252 V CB 1.532 33.370 31.823 0.026 0.000 1.019 252 V HN 1.145 nan 8.190 nan 0.000 0.445 253 A N 2.601 125.407 122.820 -0.024 0.000 2.593 253 A HA 0.788 5.108 4.320 -0.000 0.000 0.290 253 A C -0.285 177.290 177.584 -0.015 0.000 1.126 253 A CA -1.198 50.817 52.037 -0.036 0.000 0.695 253 A CB 1.369 20.356 19.000 -0.022 0.000 1.290 253 A HN 0.902 nan 8.150 nan 0.000 0.414 254 R N 0.175 120.664 120.500 -0.019 0.000 2.784 254 R HA 0.195 4.535 4.340 -0.000 0.000 0.266 254 R C 1.250 177.551 176.300 0.001 0.000 1.044 254 R CA 0.675 56.768 56.100 -0.012 0.000 1.151 254 R CB 0.412 30.703 30.300 -0.016 0.000 1.037 254 R HN 0.864 nan 8.270 nan 0.000 0.478 255 S N 1.343 117.045 115.700 0.002 0.000 2.478 255 S HA 0.013 4.483 4.470 -0.000 0.000 0.222 255 S C 0.889 175.494 174.600 0.008 0.000 1.008 255 S CA 0.227 58.433 58.200 0.011 0.000 0.928 255 S CB 0.360 63.567 63.200 0.011 0.000 0.781 255 S HN 0.556 nan 8.310 nan 0.000 0.518 256 M N 1.603 121.204 119.600 0.002 0.000 2.253 256 M HA 0.536 5.016 4.480 -0.000 0.000 0.314 256 M C 0.263 176.564 176.300 0.002 0.000 1.019 256 M CA 0.172 55.474 55.300 0.002 0.000 0.932 256 M CB 1.518 34.117 32.600 -0.002 0.000 1.606 256 M HN 0.446 nan 8.290 nan 0.000 0.430 257 G N 2.951 111.755 108.800 0.007 0.000 2.323 257 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 257 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 257 G C 0.477 175.381 174.900 0.006 0.000 1.040 257 G CA 0.463 45.567 45.100 0.007 0.000 0.942 257 G HN 1.098 nan 8.290 nan 0.000 0.506 258 G N -0.639 108.167 108.800 0.010 0.000 2.985 258 G HA2 0.313 4.273 3.960 -0.000 0.000 0.209 258 G HA3 0.313 4.273 3.960 -0.000 0.000 0.209 258 G C 0.942 175.853 174.900 0.018 0.000 1.165 258 G CA 0.542 45.646 45.100 0.007 0.000 0.776 258 G HN 0.961 nan 8.290 nan 0.000 0.541 259 K N 0.315 120.733 120.400 0.029 0.000 3.069 259 K HA -0.212 4.108 4.320 -0.000 0.000 0.267 259 K C 1.650 178.292 176.600 0.070 0.000 1.082 259 K CA 0.857 57.172 56.287 0.046 0.000 0.782 259 K CB -0.908 31.618 32.500 0.042 0.000 1.230 259 K HN 0.698 nan 8.250 nan 0.000 0.488 260 E N 1.119 121.359 120.200 0.068 0.000 2.118 260 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 260 E C 1.262 177.950 176.600 0.146 0.000 0.992 260 E CA 2.021 58.477 56.400 0.093 0.000 0.804 260 E CB -0.200 29.540 29.700 0.066 0.000 0.741 260 E HN 0.642 nan 8.360 nan 0.000 0.458 261 D N 1.940 122.418 120.400 0.130 0.000 2.117 261 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 261 D C 2.344 178.753 176.300 0.182 0.000 0.982 261 D CA 0.871 54.971 54.000 0.167 0.000 0.828 261 D CB -0.743 40.128 40.800 0.119 0.000 0.967 261 D HN 0.300 nan 8.370 nan 0.000 0.464 262 L N 0.040 121.341 121.223 0.131 0.000 2.109 262 L HA -0.018 4.321 4.340 -0.000 0.000 0.207 262 L C 2.843 179.796 176.870 0.139 0.000 1.086 262 L CA 0.487 55.394 54.840 0.111 0.000 0.760 262 L CB -0.328 41.780 42.059 0.083 0.000 0.910 262 L HN -0.047 nan 8.230 nan 0.000 0.437 263 I N -0.755 119.920 120.570 0.175 0.000 2.163 263 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 263 I C 2.493 178.755 176.117 0.242 0.000 1.085 263 I CA 1.790 63.226 61.300 0.227 0.000 1.347 263 I CB -0.416 37.708 38.000 0.206 0.000 1.044 263 I HN 0.530 nan 8.210 nan 0.000 0.408 264 W N 2.244 123.592 121.300 0.080 0.000 2.379 264 W HA -0.220 4.440 4.660 0.000 0.000 0.307 264 W C 2.300 178.866 176.519 0.078 0.000 1.200 264 W CA 1.645 59.029 57.345 0.066 0.000 1.297 264 W CB -0.169 29.331 29.460 0.066 0.000 1.140 264 W HN 0.212 nan 8.180 nan 0.000 0.507 265 E N 0.738 120.870 120.200 -0.114 0.000 2.085 265 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 265 E C 2.319 178.809 176.600 -0.184 0.000 0.994 265 E CA 1.878 58.158 56.400 -0.200 0.000 0.801 265 E CB -0.472 29.218 29.700 -0.016 0.000 0.743 265 E HN 0.275 nan 8.360 nan 0.000 0.453 266 L N 0.752 121.938 121.223 -0.063 0.000 2.017 266 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 266 L C 2.158 179.020 176.870 -0.015 0.000 1.073 266 L CA 1.615 56.452 54.840 -0.006 0.000 0.745 266 L CB -0.396 41.716 42.059 0.088 0.000 0.894 266 L HN 0.178 nan 8.230 nan 0.000 0.432 267 L N -0.280 120.884 121.223 -0.098 0.000 2.093 267 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 267 L C 2.368 179.121 176.870 -0.195 0.000 1.085 267 L CA 1.345 56.061 54.840 -0.206 0.000 0.755 267 L CB -0.829 40.910 42.059 -0.532 0.000 0.904 267 L HN 0.427 nan 8.230 nan 0.000 0.435 268 N N 0.272 118.647 118.700 -0.541 0.000 2.142 268 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 268 N C 1.906 177.293 175.510 -0.205 0.000 1.023 268 N CA 1.442 54.143 53.050 -0.581 0.000 0.852 268 N CB 0.048 37.855 38.487 -1.134 0.000 0.998 268 N HN 0.297 nan 8.380 nan 0.000 0.424 269 Q N -0.648 119.070 119.800 -0.137 0.000 2.123 269 Q HA 0.085 4.425 4.340 -0.000 0.000 0.199 269 Q C 2.039 178.131 176.000 0.154 0.000 0.966 269 Q CA 1.294 57.114 55.803 0.028 0.000 0.845 269 Q CB -0.136 28.630 28.738 0.047 0.000 0.907 269 Q HN 0.465 nan 8.270 nan 0.000 0.439 270 A N 1.693 124.613 122.820 0.166 0.000 1.902 270 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 270 A C 2.058 179.769 177.584 0.212 0.000 1.181 270 A CA 1.816 54.055 52.037 0.336 0.000 0.623 270 A CB -0.673 18.606 19.000 0.465 0.000 0.818 270 A HN 0.542 nan 8.150 nan 0.000 0.443 271 Q N -0.808 119.069 119.800 0.128 0.000 2.297 271 Q HA -0.102 4.237 4.340 -0.000 0.000 0.204 271 Q C 1.549 177.553 176.000 0.006 0.000 0.962 271 Q CA 1.366 57.211 55.803 0.070 0.000 0.879 271 Q CB -0.265 28.560 28.738 0.146 0.000 0.947 271 Q HN 0.744 nan 8.270 nan 0.000 0.462 272 E N 0.485 120.661 120.200 -0.040 0.000 2.028 272 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 272 E C 1.634 178.048 176.600 -0.309 0.000 0.984 272 E CA 1.350 57.645 56.400 -0.174 0.000 0.800 272 E CB 0.012 29.553 29.700 -0.265 0.000 0.758 272 E HN 0.635 nan 8.360 nan 0.000 0.448 273 H N -1.535 117.333 119.070 -0.337 0.000 2.482 273 H HA 0.022 4.578 4.556 -0.000 0.000 0.286 273 H C 0.505 175.321 175.328 -0.854 0.000 1.017 273 H CA 0.856 56.480 56.048 -0.706 0.000 1.322 273 H CB 0.263 29.317 29.762 -1.179 0.000 1.426 273 H HN 0.080 nan 8.280 nan 0.000 0.546 274 F N -0.354 119.674 119.950 0.130 0.000 2.791 274 F HA 0.368 4.895 4.527 -0.000 0.000 0.316 274 F C 1.357 177.068 175.800 -0.148 0.000 1.134 274 F CA -0.472 57.537 58.000 0.015 0.000 1.222 274 F CB 0.053 39.136 39.000 0.138 0.000 1.034 274 F HN 0.039 nan 8.300 nan 0.000 0.516 275 G N 0.238 109.039 108.800 0.002 0.000 2.525 275 G HA2 0.141 4.101 3.960 -0.000 0.000 0.276 275 G HA3 0.141 4.101 3.960 -0.000 0.000 0.276 275 G C 0.108 175.021 174.900 0.021 0.000 1.388 275 G CA -0.705 44.396 45.100 0.002 0.000 1.050 275 G HN -0.062 nan 8.290 nan 0.000 0.520 276 K N 1.292 121.730 120.400 0.063 0.000 2.466 276 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 276 K C -0.149 176.446 176.600 -0.008 0.000 1.048 276 K CA 0.759 57.041 56.287 -0.009 0.000 1.088 276 K CB 0.328 32.778 32.500 -0.083 0.000 0.884 276 K HN 0.616 nan 8.250 nan 0.000 0.478 277 D N 1.951 122.336 120.400 -0.024 0.000 3.077 277 D HA -0.186 4.454 4.640 -0.000 0.000 0.217 277 D C 0.685 176.981 176.300 -0.006 0.000 1.162 277 D CA 0.932 54.922 54.000 -0.016 0.000 0.943 277 D CB -0.320 40.476 40.800 -0.007 0.000 1.122 277 D HN 0.488 nan 8.370 nan 0.000 0.413 278 K N -0.066 120.332 120.400 -0.003 0.000 2.137 278 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 278 K C 1.184 177.795 176.600 0.019 0.000 1.052 278 K CA 0.572 56.855 56.287 -0.007 0.000 0.961 278 K CB 0.380 32.862 32.500 -0.030 0.000 0.741 278 K HN 0.252 nan 8.250 nan 0.000 0.452 279 S N -0.322 115.417 115.700 0.064 0.000 2.569 279 S HA 0.367 4.837 4.470 -0.000 0.000 0.280 279 S C 0.263 174.906 174.600 0.072 0.000 1.111 279 S CA -0.658 57.614 58.200 0.120 0.000 0.887 279 S CB 1.449 64.847 63.200 0.331 0.000 1.095 279 S HN -0.153 nan 8.310 nan 0.000 0.476 280 K N 1.843 122.286 120.400 0.072 0.000 2.323 280 K HA 0.189 4.509 4.320 -0.000 0.000 0.197 280 K C 1.018 177.638 176.600 0.033 0.000 1.043 280 K CA 0.797 57.106 56.287 0.038 0.000 0.997 280 K CB -0.038 32.486 32.500 0.041 0.000 0.807 280 K HN 0.560 nan 8.250 nan 0.000 0.497 281 E N -0.588 119.651 120.200 0.065 0.000 2.122 281 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 281 E C -0.155 176.325 176.600 -0.201 0.000 0.977 281 E CA 0.505 56.915 56.400 0.016 0.000 0.820 281 E CB 0.143 29.926 29.700 0.137 0.000 0.770 281 E HN 0.042 nan 8.360 nan 0.000 0.462 282 F N 0.034 119.725 119.950 -0.432 0.000 2.608 282 F HA 0.421 4.948 4.527 -0.000 0.000 0.309 282 F C -1.729 173.912 175.800 -0.265 0.000 1.103 282 F CA -0.921 56.721 58.000 -0.597 0.000 0.954 282 F CB 1.664 39.873 39.000 -1.320 0.000 1.267 282 F HN -0.352 nan 8.300 nan 0.000 0.444 283 Q N 4.991 124.079 119.800 -1.187 0.000 2.325 283 Q HA 0.411 4.751 4.340 -0.000 0.000 0.270 283 Q C 0.143 175.420 176.000 -1.205 0.000 1.020 283 Q CA -0.579 54.718 55.803 -0.842 0.000 0.785 283 Q CB 2.095 30.554 28.738 -0.466 0.000 1.259 283 Q HN 0.779 nan 8.270 nan 0.000 0.452 284 L N 1.646 122.343 121.223 -0.878 0.000 2.056 284 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 284 L C 0.238 176.641 176.870 -0.779 0.000 1.078 284 L CA 1.710 56.016 54.840 -0.890 0.000 0.749 284 L CB 0.101 41.516 42.059 -1.074 0.000 0.901 284 L HN 0.686 nan 8.230 nan 0.000 0.433 285 F N -1.002 118.778 119.950 -0.283 0.000 2.916 285 F HA 0.473 5.000 4.527 -0.000 0.000 0.294 285 F C 0.623 176.296 175.800 -0.211 0.000 1.189 285 F CA -0.220 57.645 58.000 -0.225 0.000 1.369 285 F CB -0.356 38.457 39.000 -0.312 0.000 0.961 285 F HN -0.025 nan 8.300 nan 0.000 0.508 286 S N -0.498 115.126 115.700 -0.127 0.000 2.627 286 S HA 0.702 5.172 4.470 -0.000 0.000 0.268 286 S C -1.244 173.250 174.600 -0.177 0.000 1.130 286 S CA -0.413 57.709 58.200 -0.129 0.000 0.819 286 S CB 1.452 64.565 63.200 -0.146 0.000 1.100 286 S HN 0.092 nan 8.310 nan 0.000 0.465 287 S N 1.087 116.704 115.700 -0.137 0.000 2.606 287 S HA 0.540 5.010 4.470 -0.000 0.000 0.290 287 S C -2.692 171.798 174.600 -0.184 0.000 1.103 287 S CA -0.653 57.459 58.200 -0.148 0.000 0.870 287 S CB 1.688 64.868 63.200 -0.033 0.000 1.077 287 S HN 0.577 nan 8.310 nan 0.000 0.448 288 P HA 0.150 nan 4.420 nan 0.000 0.245 288 P C 0.417 177.524 177.300 -0.322 0.000 1.206 288 P CA 0.449 63.358 63.100 -0.319 0.000 0.781 288 P CB -0.169 31.326 31.700 -0.342 0.000 0.994 289 H N -0.457 118.604 119.070 -0.014 0.000 2.539 289 H HA 0.434 4.990 4.556 -0.000 0.000 0.269 289 H C 1.342 176.595 175.328 -0.124 0.000 0.980 289 H CA 0.945 56.974 56.048 -0.032 0.000 1.152 289 H CB 0.531 30.321 29.762 0.047 0.000 1.407 289 H HN 0.212 nan 8.280 nan 0.000 0.564 290 G N 0.257 109.042 108.800 -0.025 0.000 2.368 290 G HA2 0.061 4.021 3.960 -0.000 0.000 0.302 290 G HA3 0.061 4.021 3.960 -0.000 0.000 0.302 290 G C -1.496 173.409 174.900 0.007 0.000 1.329 290 G CA -1.057 44.018 45.100 -0.041 0.000 0.935 290 G HN -0.045 nan 8.290 nan 0.000 0.590 291 K N 0.759 121.181 120.400 0.037 0.000 2.164 291 K HA 0.505 4.825 4.320 -0.000 0.000 0.258 291 K C -0.587 176.077 176.600 0.106 0.000 0.951 291 K CA -0.505 55.812 56.287 0.051 0.000 0.844 291 K CB 1.462 33.988 32.500 0.044 0.000 1.099 291 K HN 0.635 nan 8.250 nan 0.000 0.435 292 D N 1.186 121.647 120.400 0.102 0.000 2.772 292 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 292 D C -0.462 175.944 176.300 0.176 0.000 1.143 292 D CA 0.786 54.880 54.000 0.157 0.000 0.700 292 D CB -1.281 39.645 40.800 0.211 0.000 1.076 292 D HN 0.383 nan 8.370 nan 0.000 0.430 293 L N 0.300 121.602 121.223 0.133 0.000 2.281 293 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 293 L C 2.018 178.895 176.870 0.011 0.000 1.074 293 L CA -0.502 54.404 54.840 0.110 0.000 0.817 293 L CB 0.729 42.855 42.059 0.113 0.000 1.168 293 L HN 0.161 nan 8.230 nan 0.000 0.434 294 L N 1.423 122.619 121.223 -0.046 0.000 3.417 294 L HA -0.338 4.002 4.340 -0.000 0.000 0.368 294 L C -0.337 176.181 176.870 -0.588 0.000 0.810 294 L CA 1.450 56.067 54.840 -0.371 0.000 3.108 294 L CB -1.120 40.520 42.059 -0.698 0.000 0.687 294 L HN 0.414 nan 8.230 nan 0.000 0.756 295 F N -0.897 119.179 119.950 0.209 0.000 2.629 295 F HA 0.541 5.068 4.527 -0.000 0.000 0.316 295 F C 0.342 176.281 175.800 0.233 0.000 1.081 295 F CA -1.004 57.174 58.000 0.297 0.000 0.954 295 F CB 1.140 40.364 39.000 0.374 0.000 1.337 295 F HN -0.265 nan 8.300 nan 0.000 0.474 296 K N 0.736 121.367 120.400 0.384 0.000 2.298 296 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 296 K C -0.081 176.571 176.600 0.086 0.000 1.032 296 K CA -0.241 56.138 56.287 0.154 0.000 0.958 296 K CB 0.722 33.208 32.500 -0.024 0.000 0.978 296 K HN 0.500 nan 8.250 nan 0.000 0.472 297 D N 0.499 120.905 120.400 0.010 0.000 2.178 297 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 297 D C 1.607 177.806 176.300 -0.169 0.000 0.980 297 D CA 1.456 55.432 54.000 -0.041 0.000 0.842 297 D CB 0.017 40.776 40.800 -0.067 0.000 0.948 297 D HN 0.541 nan 8.370 nan 0.000 0.472 298 S N -0.452 115.110 115.700 -0.229 0.000 2.561 298 S HA 0.193 4.663 4.470 -0.000 0.000 0.225 298 S C 1.056 175.543 174.600 -0.187 0.000 0.977 298 S CA 0.044 58.089 58.200 -0.258 0.000 0.926 298 S CB -0.123 62.837 63.200 -0.400 0.000 0.769 298 S HN 0.223 nan 8.310 nan 0.000 0.533 299 A N 0.951 123.575 122.820 -0.326 0.000 2.407 299 A HA 0.515 4.835 4.320 -0.000 0.000 0.248 299 A C 0.424 177.208 177.584 -1.332 0.000 1.082 299 A CA -0.251 51.353 52.037 -0.722 0.000 0.785 299 A CB 0.084 18.527 19.000 -0.928 0.000 1.020 299 A HN 0.521 nan 8.150 nan 0.000 0.489 300 H N -0.205 118.054 119.070 -1.352 0.000 2.874 300 H HA 0.426 4.982 4.556 -0.000 0.000 0.264 300 H C 0.955 175.391 175.328 -1.486 0.000 1.007 300 H CA 1.036 56.381 56.048 -1.171 0.000 1.207 300 H CB 0.923 30.361 29.762 -0.541 0.000 1.487 300 H HN 1.039 nan 8.280 nan 0.000 0.505 301 G N -1.051 106.513 108.800 -2.061 0.000 2.321 301 G HA2 0.290 4.249 3.960 -0.000 0.000 0.296 301 G HA3 0.290 4.249 3.960 -0.000 0.000 0.296 301 G C -1.873 172.296 174.900 -1.219 0.000 1.287 301 G CA -0.931 43.320 45.100 -1.416 0.000 0.846 301 G HN -0.019 nan 8.290 nan 0.000 0.508 302 F N -0.251 119.732 119.950 0.055 0.000 2.546 302 F HA 0.819 5.346 4.527 -0.000 0.000 0.320 302 F C 0.217 176.339 175.800 0.537 0.000 1.076 302 F CA -0.900 57.276 58.000 0.295 0.000 0.928 302 F CB 2.256 41.458 39.000 0.336 0.000 1.189 302 F HN 0.265 nan 8.300 nan 0.000 0.465 303 L N 2.226 123.815 121.223 0.610 0.000 2.385 303 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 303 L C -0.266 176.654 176.870 0.082 0.000 0.990 303 L CA -0.998 54.036 54.840 0.323 0.000 0.821 303 L CB 2.231 44.426 42.059 0.227 0.000 1.279 303 L HN 0.564 nan 8.230 nan 0.000 0.412 304 K N 1.591 121.765 120.400 -0.377 0.000 2.326 304 K HA 0.342 4.662 4.320 -0.000 0.000 0.275 304 K C -0.678 175.791 176.600 -0.219 0.000 1.018 304 K CA -0.423 55.519 56.287 -0.575 0.000 0.962 304 K CB 1.215 33.035 32.500 -1.134 0.000 0.953 304 K HN 0.319 nan 8.250 nan 0.000 0.475 305 V N 6.257 126.094 119.914 -0.130 0.000 2.649 305 V HA 0.161 4.281 4.120 -0.000 0.000 0.292 305 V C -1.975 174.088 176.094 -0.051 0.000 1.055 305 V CA -1.711 60.566 62.300 -0.039 0.000 1.023 305 V CB 1.015 32.811 31.823 -0.045 0.000 0.992 305 V HN 0.849 nan 8.190 nan 0.000 0.480 306 P HA 0.132 nan 4.420 nan 0.000 0.267 306 P C -2.579 174.720 177.300 -0.002 0.000 1.201 306 P CA -0.769 62.327 63.100 -0.007 0.000 0.775 306 P CB -0.318 31.398 31.700 0.026 0.000 0.854 307 P HA -0.039 nan 4.420 nan 0.000 0.261 307 P C 0.063 177.375 177.300 0.021 0.000 1.173 307 P CA 0.510 63.611 63.100 0.002 0.000 0.760 307 P CB 0.059 31.760 31.700 0.002 0.000 0.783 308 R N -0.177 120.338 120.500 0.025 0.000 3.722 308 R HA -0.239 4.101 4.340 -0.000 0.000 0.284 308 R C 0.432 176.766 176.300 0.056 0.000 1.165 308 R CA 0.393 56.516 56.100 0.039 0.000 0.779 308 R CB -1.921 28.401 30.300 0.037 0.000 1.179 308 R HN 0.541 nan 8.270 nan 0.000 0.491 309 M N 2.391 122.027 119.600 0.061 0.000 2.238 309 M HA 0.001 4.481 4.480 -0.000 0.000 0.350 309 M C 0.729 177.094 176.300 0.109 0.000 1.321 309 M CA 0.285 55.639 55.300 0.091 0.000 1.097 309 M CB 0.455 33.124 32.600 0.115 0.000 1.713 309 M HN 0.116 nan 8.290 nan 0.000 0.455 310 D N 4.054 124.530 120.400 0.126 0.000 2.387 310 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 310 D C 0.579 176.971 176.300 0.152 0.000 1.141 310 D CA -0.051 54.041 54.000 0.154 0.000 0.987 310 D CB 1.015 41.919 40.800 0.172 0.000 1.116 310 D HN 0.699 nan 8.370 nan 0.000 0.491 311 A N 1.638 124.541 122.820 0.138 0.000 1.892 311 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 311 A C 2.081 179.701 177.584 0.059 0.000 1.188 311 A CA 1.906 54.011 52.037 0.112 0.000 0.631 311 A CB -0.676 18.354 19.000 0.051 0.000 0.822 311 A HN 0.713 nan 8.150 nan 0.000 0.447 312 K N -1.312 119.011 120.400 -0.129 0.000 2.032 312 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 312 K C 2.197 178.812 176.600 0.025 0.000 1.048 312 K CA 1.744 57.985 56.287 -0.076 0.000 0.927 312 K CB -0.279 32.157 32.500 -0.106 0.000 0.712 312 K HN 0.609 nan 8.250 nan 0.000 0.441 313 M N -0.050 119.588 119.600 0.063 0.000 2.132 313 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 313 M C 2.168 178.521 176.300 0.089 0.000 1.065 313 M CA 1.423 56.768 55.300 0.075 0.000 1.122 313 M CB -0.138 32.513 32.600 0.084 0.000 1.365 313 M HN 0.125 nan 8.290 nan 0.000 0.411 314 Y N 1.183 121.514 120.300 0.052 0.000 2.097 314 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 314 Y C 1.694 177.645 175.900 0.085 0.000 1.152 314 Y CA 2.053 60.196 58.100 0.072 0.000 1.136 314 Y CB -0.518 37.996 38.460 0.089 0.000 0.975 314 Y HN 0.212 nan 8.280 nan 0.000 0.498 315 L N -0.126 121.058 121.223 -0.064 0.000 2.141 315 L HA 0.120 4.460 4.340 -0.000 0.000 0.209 315 L C 1.193 178.034 176.870 -0.048 0.000 1.094 315 L CA 0.679 55.484 54.840 -0.057 0.000 0.763 315 L CB -1.096 41.071 42.059 0.180 0.000 0.908 315 L HN 0.477 nan 8.230 nan 0.000 0.437 316 G N -1.882 106.903 108.800 -0.026 0.000 2.675 316 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.686 316 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.686 316 G C -0.274 174.648 174.900 0.037 0.000 1.215 316 G CA -0.105 44.996 45.100 0.002 0.000 0.777 316 G HN 0.085 nan 8.290 nan 0.000 0.638 317 Y N 0.550 120.822 120.300 -0.047 0.000 2.145 317 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 317 Y C 2.463 178.325 175.900 -0.063 0.000 1.145 317 Y CA 2.771 60.837 58.100 -0.057 0.000 1.148 317 Y CB -0.291 38.144 38.460 -0.043 0.000 0.981 317 Y HN 0.917 nan 8.280 nan 0.000 0.507 318 E N -0.796 119.161 120.200 -0.405 0.000 2.013 318 E HA -0.353 3.997 4.350 -0.000 0.000 0.202 318 E C 2.221 178.650 176.600 -0.286 0.000 1.018 318 E CA 1.869 57.995 56.400 -0.458 0.000 0.834 318 E CB -0.837 28.741 29.700 -0.203 0.000 0.770 318 E HN 0.549 nan 8.360 nan 0.000 0.459 319 Y N 0.878 121.019 120.300 -0.265 0.000 2.114 319 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 319 Y C 2.180 177.917 175.900 -0.271 0.000 1.165 319 Y CA 1.539 59.502 58.100 -0.228 0.000 1.148 319 Y CB -0.584 37.768 38.460 -0.181 0.000 0.972 319 Y HN -0.005 nan 8.280 nan 0.000 0.504 320 V N -0.679 119.014 119.914 -0.369 0.000 2.594 320 V HA -0.302 3.818 4.120 -0.000 0.000 0.253 320 V C 2.233 178.060 176.094 -0.446 0.000 1.069 320 V CA 2.176 64.167 62.300 -0.516 0.000 1.082 320 V CB -1.040 30.598 31.823 -0.309 0.000 0.680 320 V HN 0.457 nan 8.190 nan 0.000 0.469 321 T N 0.489 114.809 114.554 -0.391 0.000 2.643 321 T HA -0.162 4.188 4.350 -0.000 0.000 0.264 321 T C 2.152 176.665 174.700 -0.312 0.000 1.045 321 T CA 1.705 63.602 62.100 -0.340 0.000 1.155 321 T CB -0.508 68.059 68.868 -0.502 0.000 0.863 321 T HN 0.569 nan 8.240 nan 0.000 0.420 322 A N 1.293 123.916 122.820 -0.329 0.000 1.927 322 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 322 A C 2.285 179.674 177.584 -0.325 0.000 1.185 322 A CA 1.787 53.650 52.037 -0.289 0.000 0.639 322 A CB -1.025 17.841 19.000 -0.224 0.000 0.820 322 A HN 0.589 nan 8.150 nan 0.000 0.451 323 I N -1.426 118.880 120.570 -0.440 0.000 2.226 323 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 323 I C 2.823 178.801 176.117 -0.233 0.000 1.100 323 I CA 1.425 62.497 61.300 -0.380 0.000 1.374 323 I CB -0.431 37.212 38.000 -0.596 0.000 1.057 323 I HN 0.306 nan 8.210 nan 0.000 0.413 324 R N 0.998 121.357 120.500 -0.234 0.000 2.070 324 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 324 R C 2.008 178.229 176.300 -0.133 0.000 1.137 324 R CA 1.801 57.838 56.100 -0.104 0.000 0.945 324 R CB -0.579 29.676 30.300 -0.074 0.000 0.845 324 R HN 0.477 nan 8.270 nan 0.000 0.430 325 N N 0.484 119.071 118.700 -0.188 0.000 2.417 325 N HA -0.187 4.553 4.740 -0.000 0.000 0.187 325 N C 1.511 176.774 175.510 -0.412 0.000 1.027 325 N CA 0.412 53.320 53.050 -0.237 0.000 0.891 325 N CB 0.005 38.352 38.487 -0.234 0.000 0.956 325 N HN 0.063 nan 8.380 nan 0.000 0.442 326 L N 0.960 121.959 121.223 -0.373 0.000 2.168 326 L HA 0.056 4.396 4.340 -0.000 0.000 0.203 326 L C 1.863 178.575 176.870 -0.263 0.000 1.078 326 L CA 1.296 55.857 54.840 -0.464 0.000 0.780 326 L CB 0.013 41.912 42.059 -0.267 0.000 0.939 326 L HN -0.065 nan 8.230 nan 0.000 0.451 327 R N -0.914 119.519 120.500 -0.110 0.000 2.240 327 R HA 0.022 4.362 4.340 -0.000 0.000 0.203 327 R C 1.500 177.805 176.300 0.007 0.000 1.011 327 R CA 0.958 57.055 56.100 -0.004 0.000 1.007 327 R CB 0.107 30.436 30.300 0.049 0.000 0.911 327 R HN 0.485 nan 8.270 nan 0.000 0.468 328 E N -0.252 119.926 120.200 -0.036 0.000 2.378 328 E HA 0.130 4.480 4.350 -0.000 0.000 0.200 328 E C 0.493 177.109 176.600 0.026 0.000 0.882 328 E CA 0.133 56.538 56.400 0.008 0.000 1.061 328 E CB 0.182 29.884 29.700 0.003 0.000 1.049 328 E HN 0.227 nan 8.360 nan 0.000 0.494 329 G N 1.883 110.635 108.800 -0.081 0.000 3.132 329 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.324 329 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.324 329 G C -0.262 174.793 174.900 0.259 0.000 0.220 329 G CA 0.800 45.874 45.100 -0.042 0.000 1.251 329 G HN 0.129 nan 8.290 nan 0.000 0.479 330 T N 2.071 116.747 114.554 0.204 0.000 2.903 330 T HA 0.642 4.992 4.350 -0.000 0.000 0.299 330 T C -0.125 174.652 174.700 0.128 0.000 1.093 330 T CA -0.148 62.043 62.100 0.151 0.000 1.002 330 T CB 1.912 70.824 68.868 0.074 0.000 1.127 330 T HN 0.931 nan 8.240 nan 0.000 0.488 331 c N 0.000 118.638 118.600 0.063 0.000 2.653 331 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 331 c CA 0.000 56.346 56.329 0.029 0.000 1.963 331 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568