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 3l57_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDITTITRQ NVTSVVGYYS DAKDDYYSKD SSFTSWQGTG AEALGLSGDV DATA SEQUENCE ESARFKELLV GEIDTFTHMQ RHVGDAKKER LGYDLTFSAP KGVSMQALIH DATA SEQUENCE GDKTIIEAHE KAVAAAVREA EKLAQARTTR QGKSVTQNTN NLVVATFRHE DATA SEQUENCE TSRXXDPDLH THAFVMNMTQ REDGQWRALK NDELMRNKMH LGDVYKQELA DATA SEQUENCE LELTKAGYEL RYNSKNNTFD MAHFS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 L N 2.347 123.482 121.223 -0.146 0.000 2.376 2 L HA 0.600 4.940 4.340 -0.001 0.000 0.275 2 L C -1.756 174.964 176.870 -0.251 0.000 0.987 2 L CA -0.055 54.574 54.840 -0.351 0.000 0.828 2 L CB 1.638 43.462 42.059 -0.392 0.000 1.249 2 L HN 0.234 nan 8.230 nan 0.000 0.409 3 D N 5.638 125.872 120.400 -0.278 0.000 2.362 3 D HA 0.478 5.117 4.640 -0.001 0.000 0.247 3 D C -0.714 175.491 176.300 -0.159 0.000 1.050 3 D CA -0.162 53.735 54.000 -0.171 0.000 0.839 3 D CB 2.497 43.218 40.800 -0.131 0.000 1.283 3 D HN 0.443 nan 8.370 nan 0.000 0.477 4 I N 1.922 122.441 120.570 -0.086 0.000 2.382 4 I HA 0.142 4.311 4.170 -0.001 0.000 0.285 4 I C -0.154 175.984 176.117 0.036 0.000 1.007 4 I CA -0.352 60.931 61.300 -0.029 0.000 1.142 4 I CB 1.734 39.718 38.000 -0.028 0.000 1.289 4 I HN 0.022 nan 8.210 nan 0.000 0.453 5 T N 3.726 118.325 114.554 0.074 0.000 2.758 5 T HA 0.242 4.592 4.350 -0.001 0.000 0.285 5 T C 0.226 174.997 174.700 0.119 0.000 0.981 5 T CA -0.398 61.757 62.100 0.091 0.000 0.965 5 T CB 1.167 70.091 68.868 0.095 0.000 0.927 5 T HN 0.404 nan 8.240 nan 0.000 0.448 6 T N 5.225 119.840 114.554 0.101 0.000 2.737 6 T HA 0.285 4.634 4.350 -0.001 0.000 0.296 6 T C 0.378 175.057 174.700 -0.034 0.000 0.922 6 T CA -0.488 61.628 62.100 0.027 0.000 1.079 6 T CB -0.074 68.845 68.868 0.086 0.000 0.892 6 T HN 0.322 nan 8.240 nan 0.000 0.514 7 I N 4.901 125.416 120.570 -0.091 0.000 2.342 7 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 7 I C 1.161 177.245 176.117 -0.055 0.000 1.010 7 I CA -0.379 60.921 61.300 0.000 0.000 1.308 7 I CB 0.740 38.848 38.000 0.180 0.000 1.400 7 I HN 0.705 nan 8.210 nan 0.000 0.488 8 T N 3.351 117.885 114.554 -0.034 0.000 2.773 8 T HA 0.470 4.820 4.350 -0.001 0.000 0.278 8 T C 1.008 175.690 174.700 -0.029 0.000 1.011 8 T CA -0.779 61.301 62.100 -0.033 0.000 1.014 8 T CB 1.646 70.498 68.868 -0.026 0.000 1.293 8 T HN 0.525 nan 8.240 nan 0.000 0.554 9 R N 0.055 120.541 120.500 -0.022 0.000 2.285 9 R HA 0.009 4.348 4.340 -0.001 0.000 0.213 9 R C 2.247 178.523 176.300 -0.040 0.000 1.068 9 R CA 0.942 57.026 56.100 -0.026 0.000 1.004 9 R CB -0.154 30.139 30.300 -0.011 0.000 0.873 9 R HN 0.658 nan 8.270 nan 0.000 0.467 10 Q N 0.466 120.245 119.800 -0.035 0.000 2.331 10 Q HA -0.042 4.297 4.340 -0.001 0.000 0.203 10 Q C 0.539 176.509 176.000 -0.050 0.000 0.944 10 Q CA 0.888 56.670 55.803 -0.035 0.000 0.892 10 Q CB 0.255 28.980 28.738 -0.022 0.000 0.983 10 Q HN 0.373 nan 8.270 nan 0.000 0.482 11 N N -1.096 117.568 118.700 -0.060 0.000 2.305 11 N HA -0.017 4.722 4.740 -0.001 0.000 0.248 11 N C 0.769 176.208 175.510 -0.119 0.000 1.290 11 N CA -0.069 52.939 53.050 -0.071 0.000 0.873 11 N CB 0.008 38.473 38.487 -0.037 0.000 1.261 11 N HN -0.076 nan 8.380 nan 0.000 0.504 12 V N 1.368 121.178 119.914 -0.174 0.000 2.490 12 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 12 V C 2.128 177.868 176.094 -0.589 0.000 1.061 12 V CA 2.777 64.910 62.300 -0.280 0.000 1.064 12 V CB -0.951 30.731 31.823 -0.235 0.000 0.670 12 V HN 0.656 nan 8.190 nan 0.000 0.461 13 T N -1.820 112.371 114.554 -0.604 0.000 3.098 13 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 13 T C 1.597 176.173 174.700 -0.206 0.000 1.145 13 T CA 1.314 63.025 62.100 -0.649 0.000 1.092 13 T CB -0.485 68.210 68.868 -0.288 0.000 0.908 13 T HN 0.719 nan 8.240 nan 0.000 0.526 14 S N -0.265 115.339 115.700 -0.160 0.000 2.535 14 S HA 0.277 4.746 4.470 -0.001 0.000 0.214 14 S C 0.603 175.167 174.600 -0.060 0.000 0.980 14 S CA -0.449 57.716 58.200 -0.058 0.000 0.907 14 S CB -0.254 62.921 63.200 -0.042 0.000 0.790 14 S HN 0.374 nan 8.310 nan 0.000 0.510 15 V N 3.876 123.733 119.914 -0.095 0.000 2.811 15 V HA 0.343 4.462 4.120 -0.001 0.000 0.302 15 V C 0.457 176.440 176.094 -0.185 0.000 1.063 15 V CA -0.520 61.718 62.300 -0.102 0.000 1.088 15 V CB 1.172 32.924 31.823 -0.117 0.000 0.982 15 V HN 0.475 nan 8.190 nan 0.000 0.485 16 V N 4.762 124.443 119.914 -0.390 0.000 2.694 16 V HA 0.523 4.642 4.120 -0.001 0.000 0.306 16 V C 1.411 176.862 176.094 -1.071 0.000 1.054 16 V CA 0.315 62.159 62.300 -0.760 0.000 1.161 16 V CB -0.222 30.918 31.823 -1.139 0.000 0.916 16 V HN 2.011 nan 8.190 nan 0.000 0.490 17 G N 2.192 110.374 108.800 -1.031 0.000 2.162 17 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.260 17 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.260 17 G C 0.305 175.110 174.900 -0.158 0.000 0.976 17 G CA 0.842 45.356 45.100 -0.976 0.000 0.655 17 G HN 1.300 nan 8.290 nan 0.000 0.533 18 Y N -0.058 120.165 120.300 -0.130 0.000 2.314 18 Y HA 0.353 4.902 4.550 -0.001 0.000 0.293 18 Y C 1.238 177.016 175.900 -0.203 0.000 1.129 18 Y CA 1.180 59.223 58.100 -0.095 0.000 1.201 18 Y CB 0.123 38.456 38.460 -0.212 0.000 0.999 18 Y HN 0.349 nan 8.280 nan 0.000 0.541 19 Y N -0.181 120.193 120.300 0.123 0.000 2.420 19 Y HA 0.463 5.012 4.550 -0.001 0.000 0.334 19 Y C 0.251 176.200 175.900 0.081 0.000 1.094 19 Y CA -0.362 57.781 58.100 0.072 0.000 1.126 19 Y CB 1.669 40.174 38.460 0.075 0.000 1.217 19 Y HN -0.120 nan 8.280 nan 0.000 0.462 20 S N -0.268 115.525 115.700 0.154 0.000 2.625 20 S HA 0.490 4.960 4.470 -0.001 0.000 0.271 20 S C -1.934 172.675 174.600 0.016 0.000 1.161 20 S CA -1.264 56.962 58.200 0.043 0.000 0.820 20 S CB 1.855 64.949 63.200 -0.176 0.000 1.137 20 S HN 0.402 nan 8.310 nan 0.000 0.470 21 D N 0.932 121.319 120.400 -0.021 0.000 2.225 21 D HA 0.643 5.282 4.640 -0.001 0.000 0.248 21 D C 1.198 177.472 176.300 -0.043 0.000 1.096 21 D CA -0.071 53.919 54.000 -0.017 0.000 0.863 21 D CB 1.521 42.315 40.800 -0.010 0.000 1.156 21 D HN 0.700 nan 8.370 nan 0.000 0.450 22 A N 3.042 125.844 122.820 -0.029 0.000 1.940 22 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 22 A C 2.141 179.702 177.584 -0.039 0.000 1.176 22 A CA 2.273 54.287 52.037 -0.038 0.000 0.631 22 A CB -0.739 18.246 19.000 -0.024 0.000 0.814 22 A HN 0.556 nan 8.150 nan 0.000 0.446 23 K N -0.160 120.224 120.400 -0.026 0.000 2.211 23 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 23 K C 0.232 176.821 176.600 -0.018 0.000 1.050 23 K CA 1.414 57.690 56.287 -0.018 0.000 0.945 23 K CB -0.472 32.023 32.500 -0.008 0.000 0.732 23 K HN 0.578 nan 8.250 nan 0.000 0.451 24 D N 0.285 120.666 120.400 -0.032 0.000 2.163 24 D HA 0.250 4.889 4.640 -0.001 0.000 0.248 24 D C -0.190 176.058 176.300 -0.087 0.000 1.035 24 D CA -0.644 53.340 54.000 -0.027 0.000 0.872 24 D CB 1.793 42.582 40.800 -0.017 0.000 1.183 24 D HN 0.077 nan 8.370 nan 0.000 0.445 25 D N 0.570 120.928 120.400 -0.069 0.000 2.249 25 D HA -0.041 4.599 4.640 -0.001 0.000 0.205 25 D C 0.031 176.053 176.300 -0.465 0.000 0.962 25 D CA 0.932 54.784 54.000 -0.247 0.000 0.860 25 D CB 0.302 40.960 40.800 -0.237 0.000 0.955 25 D HN 0.412 nan 8.370 nan 0.000 0.505 26 Y N -1.210 119.018 120.300 -0.120 0.000 2.549 26 Y HA 0.215 4.765 4.550 -0.001 0.000 0.339 26 Y C 0.788 176.596 175.900 -0.155 0.000 1.053 26 Y CA -1.024 57.001 58.100 -0.126 0.000 1.105 26 Y CB 0.798 39.255 38.460 -0.006 0.000 1.258 26 Y HN -0.232 nan 8.280 nan 0.000 0.478 27 Y N 0.019 120.406 120.300 0.145 0.000 2.220 27 Y HA -0.048 4.502 4.550 -0.001 0.000 0.291 27 Y C 0.820 176.759 175.900 0.064 0.000 1.129 27 Y CA 1.025 59.172 58.100 0.078 0.000 1.161 27 Y CB 0.098 38.606 38.460 0.079 0.000 0.997 27 Y HN 0.416 nan 8.280 nan 0.000 0.522 28 S N -0.961 114.895 115.700 0.260 0.000 2.461 28 S HA 0.599 5.068 4.470 -0.001 0.000 0.216 28 S C -0.611 174.059 174.600 0.116 0.000 1.201 28 S CA -1.005 57.286 58.200 0.150 0.000 1.171 28 S CB 0.420 63.694 63.200 0.122 0.000 1.169 28 S HN 0.282 nan 8.310 nan 0.000 0.456 29 K N -0.161 120.274 120.400 0.058 0.000 2.298 29 K HA 0.616 4.935 4.320 -0.001 0.000 0.280 29 K C 0.704 177.268 176.600 -0.060 0.000 1.032 29 K CA 0.205 56.434 56.287 -0.098 0.000 0.958 29 K CB -1.227 31.182 32.500 -0.151 0.000 0.978 29 K HN 2.025 nan 8.250 nan 0.000 0.472 30 D N -0.305 120.035 120.400 -0.100 0.000 2.873 30 D HA -0.072 4.568 4.640 -0.001 0.000 0.228 30 D C 0.197 176.500 176.300 0.005 0.000 1.122 30 D CA 1.520 55.491 54.000 -0.048 0.000 0.758 30 D CB -2.280 38.499 40.800 -0.034 0.000 1.094 30 D HN 1.952 nan 8.370 nan 0.000 0.434 31 S N -2.996 112.718 115.700 0.025 0.000 2.656 31 S HA 0.791 5.260 4.470 -0.001 0.000 0.273 31 S C 0.642 175.250 174.600 0.013 0.000 1.168 31 S CA 0.348 58.582 58.200 0.058 0.000 0.817 31 S CB 1.781 65.115 63.200 0.223 0.000 1.146 31 S HN 0.921 nan 8.310 nan 0.000 0.475 32 S N -1.033 114.624 115.700 -0.072 0.000 2.540 32 S HA 0.332 4.801 4.470 -0.001 0.000 0.218 32 S C 0.630 175.158 174.600 -0.120 0.000 0.977 32 S CA -0.494 57.641 58.200 -0.108 0.000 0.918 32 S CB -0.882 62.233 63.200 -0.141 0.000 0.806 32 S HN 0.547 nan 8.310 nan 0.000 0.496 33 F N 2.676 122.606 119.950 -0.032 0.000 2.154 33 F HA -0.052 4.475 4.527 -0.001 0.000 0.301 33 F C 1.751 177.482 175.800 -0.115 0.000 1.087 33 F CA 1.345 59.324 58.000 -0.035 0.000 1.274 33 F CB -0.238 38.766 39.000 0.006 0.000 1.009 33 F HN 0.283 nan 8.300 nan 0.000 0.485 34 T N -2.264 112.292 114.554 0.004 0.000 2.908 34 T HA 0.656 5.005 4.350 -0.001 0.000 0.290 34 T C -0.467 174.085 174.700 -0.246 0.000 1.034 34 T CA -0.323 61.606 62.100 -0.285 0.000 1.010 34 T CB 2.075 70.672 68.868 -0.451 0.000 1.068 34 T HN 0.136 nan 8.240 nan 0.000 0.481 35 S N 1.000 116.491 115.700 -0.349 0.000 2.552 35 S HA 0.545 5.014 4.470 -0.001 0.000 0.272 35 S C -1.699 172.756 174.600 -0.243 0.000 1.150 35 S CA -1.258 56.815 58.200 -0.211 0.000 0.849 35 S CB 0.404 63.561 63.200 -0.072 0.000 1.113 35 S HN 0.867 nan 8.310 nan 0.000 0.458 36 W N 1.514 122.816 121.300 0.003 0.000 2.261 36 W HA 0.592 5.251 4.660 -0.001 0.000 0.323 36 W C 0.754 177.297 176.519 0.039 0.000 1.243 36 W CA -0.083 57.285 57.345 0.039 0.000 1.210 36 W CB 0.910 30.408 29.460 0.063 0.000 1.149 36 W HN 0.672 nan 8.180 nan 0.000 0.562 37 Q N 1.427 121.426 119.800 0.332 0.000 2.544 37 Q HA 0.672 5.012 4.340 -0.001 0.000 0.291 37 Q C -0.282 175.845 176.000 0.211 0.000 1.068 37 Q CA -1.017 54.910 55.803 0.207 0.000 0.785 37 Q CB 2.452 31.264 28.738 0.124 0.000 1.481 37 Q HN 0.745 nan 8.270 nan 0.000 0.430 38 G N -0.282 108.608 108.800 0.149 0.000 2.692 38 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.686 38 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.686 38 G C 0.182 175.158 174.900 0.127 0.000 1.243 38 G CA -0.209 44.974 45.100 0.138 0.000 0.782 38 G HN 0.510 nan 8.290 nan 0.000 0.625 39 T N 1.113 115.731 114.554 0.108 0.000 2.915 39 T HA 0.074 4.424 4.350 -0.001 0.000 0.269 39 T C 2.575 177.352 174.700 0.128 0.000 1.071 39 T CA 2.402 64.558 62.100 0.094 0.000 1.132 39 T CB -0.291 68.617 68.868 0.067 0.000 0.878 39 T HN 1.364 nan 8.240 nan 0.000 0.479 40 G N 1.180 110.089 108.800 0.183 0.000 2.394 40 G HA2 0.016 3.975 3.960 -0.001 0.000 0.215 40 G HA3 0.016 3.975 3.960 -0.001 0.000 0.215 40 G C 1.845 176.893 174.900 0.246 0.000 1.165 40 G CA 0.734 46.029 45.100 0.324 0.000 0.784 40 G HN 0.540 nan 8.290 nan 0.000 0.535 41 A N 0.936 123.838 122.820 0.136 0.000 1.908 41 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 41 A C 2.187 179.751 177.584 -0.034 0.000 1.181 41 A CA 2.363 54.399 52.037 -0.002 0.000 0.627 41 A CB -0.450 18.621 19.000 0.118 0.000 0.818 41 A HN 0.403 nan 8.150 nan 0.000 0.445 42 E N 0.204 120.432 120.200 0.047 0.000 2.106 42 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 42 E C 1.952 178.578 176.600 0.044 0.000 0.984 42 E CA 1.465 57.886 56.400 0.035 0.000 0.806 42 E CB -0.525 29.207 29.700 0.054 0.000 0.750 42 E HN 0.464 nan 8.360 nan 0.000 0.458 43 A N 0.262 123.141 122.820 0.098 0.000 2.024 43 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 43 A C 2.065 179.736 177.584 0.145 0.000 1.164 43 A CA 1.196 53.315 52.037 0.138 0.000 0.643 43 A CB -0.526 18.596 19.000 0.204 0.000 0.806 43 A HN 0.356 nan 8.150 nan 0.000 0.451 44 L N -1.338 119.927 121.223 0.071 0.000 2.591 44 L HA 0.197 4.536 4.340 -0.001 0.000 0.228 44 L C 1.539 178.345 176.870 -0.107 0.000 1.133 44 L CA 0.462 55.270 54.840 -0.054 0.000 0.880 44 L CB -0.135 41.776 42.059 -0.247 0.000 1.033 44 L HN 0.565 nan 8.230 nan 0.000 0.450 45 G N 0.928 109.686 108.800 -0.070 0.000 2.160 45 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.244 45 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.244 45 G C -0.066 174.759 174.900 -0.125 0.000 1.022 45 G CA -0.159 44.901 45.100 -0.066 0.000 0.741 45 G HN 0.240 nan 8.290 nan 0.000 0.508 46 L N 1.275 122.363 121.223 -0.224 0.000 2.287 46 L HA 0.750 5.089 4.340 -0.001 0.000 0.287 46 L C 0.488 177.283 176.870 -0.125 0.000 1.022 46 L CA -0.074 54.522 54.840 -0.408 0.000 0.814 46 L CB 1.944 43.328 42.059 -1.125 0.000 1.217 46 L HN 0.520 nan 8.230 nan 0.000 0.420 47 S N 1.577 117.339 115.700 0.104 0.000 2.588 47 S HA 0.917 5.387 4.470 -0.001 0.000 0.269 47 S C -0.194 174.599 174.600 0.322 0.000 1.157 47 S CA -0.084 58.267 58.200 0.252 0.000 0.824 47 S CB 1.843 65.121 63.200 0.130 0.000 1.126 47 S HN 1.222 nan 8.310 nan 0.000 0.464 48 G N 1.580 110.527 108.800 0.244 0.000 2.553 48 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.242 48 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.242 48 G C -1.093 173.895 174.900 0.146 0.000 1.277 48 G CA 0.102 45.294 45.100 0.152 0.000 0.910 48 G HN 1.085 nan 8.290 nan 0.000 0.576 49 D N 0.154 120.603 120.400 0.081 0.000 2.506 49 D HA 0.347 4.986 4.640 -0.001 0.000 0.234 49 D C 0.798 177.237 176.300 0.232 0.000 1.143 49 D CA 0.176 54.220 54.000 0.074 0.000 0.871 49 D CB 1.014 41.768 40.800 -0.077 0.000 1.190 49 D HN 0.536 nan 8.370 nan 0.000 0.459 50 V N 2.262 122.185 119.914 0.015 0.000 2.408 50 V HA 0.039 4.158 4.120 -0.001 0.000 0.267 50 V C 0.767 177.001 176.094 0.234 0.000 1.047 50 V CA -0.443 61.768 62.300 -0.148 0.000 0.937 50 V CB 0.795 32.197 31.823 -0.702 0.000 0.999 50 V HN 0.427 nan 8.190 nan 0.000 0.472 51 E N 3.407 123.740 120.200 0.222 0.000 2.257 51 E HA 0.087 4.437 4.350 -0.001 0.000 0.278 51 E C 1.320 177.900 176.600 -0.033 0.000 1.049 51 E CA 0.233 56.508 56.400 -0.208 0.000 0.876 51 E CB 0.941 30.482 29.700 -0.266 0.000 1.035 51 E HN 0.879 nan 8.360 nan 0.000 0.419 52 S N 3.949 119.457 115.700 -0.320 0.000 2.370 52 S HA -0.256 4.213 4.470 -0.001 0.000 0.226 52 S C 1.940 176.541 174.600 0.001 0.000 1.033 52 S CA 1.106 59.141 58.200 -0.276 0.000 1.011 52 S CB -0.266 62.453 63.200 -0.802 0.000 0.852 52 S HN 0.573 nan 8.310 nan 0.000 0.457 53 A N 2.076 124.842 122.820 -0.089 0.000 1.933 53 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 53 A C 2.301 179.896 177.584 0.019 0.000 1.175 53 A CA 1.710 53.714 52.037 -0.054 0.000 0.628 53 A CB -0.684 18.258 19.000 -0.096 0.000 0.814 53 A HN 0.504 nan 8.150 nan 0.000 0.444 54 R N -1.001 119.551 120.500 0.086 0.000 2.073 54 R HA -0.037 4.302 4.340 -0.001 0.000 0.229 54 R C 1.770 178.231 176.300 0.267 0.000 1.120 54 R CA 1.646 57.830 56.100 0.140 0.000 0.967 54 R CB -0.924 29.491 30.300 0.192 0.000 0.862 54 R HN 0.506 nan 8.270 nan 0.000 0.436 55 F N 1.261 121.383 119.950 0.286 0.000 2.126 55 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 55 F C 1.495 177.381 175.800 0.143 0.000 1.096 55 F CA 1.858 60.048 58.000 0.317 0.000 1.255 55 F CB 0.002 39.171 39.000 0.282 0.000 0.997 55 F HN -0.024 nan 8.300 nan 0.000 0.479 56 K N 0.072 120.515 120.400 0.072 0.000 2.155 56 K HA -0.121 4.198 4.320 -0.001 0.000 0.203 56 K C 1.922 178.429 176.600 -0.155 0.000 1.052 56 K CA 1.525 57.735 56.287 -0.128 0.000 0.948 56 K CB -0.239 32.196 32.500 -0.109 0.000 0.728 56 K HN 0.409 nan 8.250 nan 0.000 0.448 57 E N 1.082 121.223 120.200 -0.099 0.000 2.051 57 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 57 E C 2.003 178.516 176.600 -0.144 0.000 0.991 57 E CA 1.036 57.367 56.400 -0.116 0.000 0.799 57 E CB -0.104 29.526 29.700 -0.116 0.000 0.748 57 E HN 0.203 nan 8.360 nan 0.000 0.449 58 L N 0.961 122.100 121.223 -0.141 0.000 2.141 58 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 58 L C 2.549 179.339 176.870 -0.134 0.000 1.094 58 L CA 0.463 55.218 54.840 -0.142 0.000 0.763 58 L CB -0.314 41.701 42.059 -0.074 0.000 0.908 58 L HN 0.232 nan 8.230 nan 0.000 0.437 59 L N 0.306 121.383 121.223 -0.245 0.000 2.021 59 L HA -0.209 4.130 4.340 -0.001 0.000 0.215 59 L C 1.925 178.758 176.870 -0.060 0.000 1.074 59 L CA 1.787 56.504 54.840 -0.205 0.000 0.760 59 L CB -0.044 41.800 42.059 -0.358 0.000 0.889 59 L HN 0.314 nan 8.230 nan 0.000 0.433 60 V N -3.582 116.295 119.914 -0.063 0.000 3.249 60 V HA 0.479 4.598 4.120 -0.001 0.000 0.338 60 V C 0.990 177.082 176.094 -0.003 0.000 1.363 60 V CA 0.219 62.513 62.300 -0.010 0.000 1.205 60 V CB -0.329 31.500 31.823 0.010 0.000 1.164 60 V HN 0.536 nan 8.190 nan 0.000 0.458 61 G N 0.901 109.676 108.800 -0.042 0.000 2.136 61 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.242 61 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.242 61 G C 0.050 174.871 174.900 -0.131 0.000 0.989 61 G CA 0.403 45.473 45.100 -0.050 0.000 0.682 61 G HN 0.896 nan 8.290 nan 0.000 0.522 62 E N 0.867 120.938 120.200 -0.216 0.000 1.936 62 E HA 0.425 4.775 4.350 -0.001 0.000 0.267 62 E C 1.764 178.144 176.600 -0.366 0.000 1.076 62 E CA -0.936 55.200 56.400 -0.439 0.000 0.870 62 E CB -0.149 29.287 29.700 -0.441 0.000 1.093 62 E HN 0.178 nan 8.360 nan 0.000 0.411 63 I N 2.903 123.263 120.570 -0.349 0.000 2.179 63 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 63 I C 0.794 176.751 176.117 -0.266 0.000 1.088 63 I CA 1.399 62.489 61.300 -0.350 0.000 1.357 63 I CB -1.240 36.568 38.000 -0.320 0.000 1.051 63 I HN 0.613 nan 8.210 nan 0.000 0.409 64 D N -3.184 117.080 120.400 -0.226 0.000 2.692 64 D HA 0.014 4.653 4.640 -0.001 0.000 0.303 64 D C 0.627 176.793 176.300 -0.224 0.000 1.278 64 D CA 0.013 53.909 54.000 -0.172 0.000 0.852 64 D CB 0.743 41.517 40.800 -0.043 0.000 1.375 64 D HN -0.153 nan 8.370 nan 0.000 0.453 65 T N -1.397 113.007 114.554 -0.250 0.000 2.849 65 T HA -0.124 4.225 4.350 -0.001 0.000 0.270 65 T C 0.787 175.277 174.700 -0.350 0.000 1.066 65 T CA 1.328 63.212 62.100 -0.361 0.000 1.130 65 T CB -0.565 67.958 68.868 -0.575 0.000 0.864 65 T HN 0.362 nan 8.240 nan 0.000 0.481 66 F N 0.987 120.969 119.950 0.052 0.000 2.727 66 F HA 0.357 4.883 4.527 -0.001 0.000 0.302 66 F C 0.756 176.619 175.800 0.105 0.000 1.097 66 F CA -0.256 57.794 58.000 0.083 0.000 1.330 66 F CB 0.419 39.446 39.000 0.046 0.000 1.084 66 F HN 0.022 nan 8.300 nan 0.000 0.578 67 T N 0.737 115.395 114.554 0.172 0.000 3.068 67 T HA 0.264 4.613 4.350 -0.001 0.000 0.364 67 T C -0.776 173.898 174.700 -0.043 0.000 1.161 67 T CA -0.345 61.819 62.100 0.108 0.000 1.155 67 T CB 0.202 69.119 68.868 0.083 0.000 1.060 67 T HN 0.086 nan 8.240 nan 0.000 0.513 68 H N 2.982 122.068 119.070 0.027 0.000 2.476 68 H HA 0.388 4.944 4.556 -0.001 0.000 0.328 68 H C 0.105 175.451 175.328 0.029 0.000 1.073 68 H CA -0.736 55.316 56.048 0.007 0.000 1.229 68 H CB 1.377 31.137 29.762 -0.002 0.000 1.432 68 H HN 0.376 nan 8.280 nan 0.000 0.477 69 M N 2.715 122.377 119.600 0.103 0.000 2.228 69 M HA 0.030 4.510 4.480 -0.001 0.000 0.351 69 M C 0.106 176.464 176.300 0.097 0.000 1.233 69 M CA 0.040 55.399 55.300 0.099 0.000 1.129 69 M CB 0.535 33.185 32.600 0.082 0.000 1.604 69 M HN 0.306 nan 8.290 nan 0.000 0.457 70 Q N 3.536 123.387 119.800 0.086 0.000 2.398 70 Q HA 0.289 4.628 4.340 -0.001 0.000 0.251 70 Q C 0.046 176.084 176.000 0.062 0.000 0.999 70 Q CA 0.155 55.998 55.803 0.067 0.000 0.874 70 Q CB 0.891 29.664 28.738 0.058 0.000 1.215 70 Q HN 0.666 nan 8.270 nan 0.000 0.470 71 R N -0.142 120.392 120.500 0.057 0.000 2.476 71 R HA 0.119 4.458 4.340 -0.001 0.000 0.276 71 R C 0.635 176.962 176.300 0.044 0.000 0.941 71 R CA 0.090 56.223 56.100 0.055 0.000 1.088 71 R CB 0.548 30.883 30.300 0.058 0.000 1.216 71 R HN 0.614 nan 8.270 nan 0.000 0.533 72 H N 0.706 119.798 119.070 0.038 0.000 2.690 72 H HA 0.664 5.219 4.556 -0.001 0.000 0.289 72 H C -0.115 175.229 175.328 0.027 0.000 1.089 72 H CA -0.226 55.840 56.048 0.030 0.000 1.299 72 H CB 0.809 30.585 29.762 0.024 0.000 1.405 72 H HN 0.171 nan 8.280 nan 0.000 0.463 73 V N 2.476 122.406 119.914 0.027 0.000 2.260 73 V HA 0.780 4.900 4.120 -0.001 0.000 0.263 73 V C 0.720 176.826 176.094 0.020 0.000 1.036 73 V CA 0.207 62.521 62.300 0.023 0.000 0.874 73 V CB -0.048 31.790 31.823 0.025 0.000 1.116 73 V HN 1.767 nan 8.190 nan 0.000 0.454 74 G N 0.879 109.689 108.800 0.017 0.000 2.340 74 G HA2 0.533 4.492 3.960 -0.001 0.000 0.282 74 G HA3 0.533 4.492 3.960 -0.001 0.000 0.282 74 G C -0.314 174.594 174.900 0.013 0.000 1.312 74 G CA 0.348 45.457 45.100 0.015 0.000 0.942 74 G HN 1.620 nan 8.290 nan 0.000 0.495 75 D N -0.207 120.199 120.400 0.011 0.000 2.581 75 D HA 0.569 5.208 4.640 -0.001 0.000 0.238 75 D C 1.622 177.927 176.300 0.009 0.000 1.145 75 D CA 1.185 55.190 54.000 0.009 0.000 0.866 75 D CB 0.778 41.582 40.800 0.007 0.000 1.151 75 D HN 1.883 nan 8.370 nan 0.000 0.500 76 A N 1.682 124.507 122.820 0.008 0.000 2.070 76 A HA -0.062 4.257 4.320 -0.001 0.000 0.220 76 A C 2.105 179.692 177.584 0.006 0.000 1.159 76 A CA 1.765 53.807 52.037 0.008 0.000 0.656 76 A CB -0.253 18.751 19.000 0.006 0.000 0.800 76 A HN 0.793 nan 8.150 nan 0.000 0.453 77 K N -1.049 119.353 120.400 0.003 0.000 2.459 77 K HA 0.061 4.380 4.320 -0.001 0.000 0.193 77 K C 0.830 177.429 176.600 -0.001 0.000 1.030 77 K CA 0.579 56.865 56.287 -0.001 0.000 1.026 77 K CB 0.123 32.621 32.500 -0.003 0.000 0.809 77 K HN 0.103 nan 8.250 nan 0.000 0.504 78 K N 2.016 122.418 120.400 0.004 0.000 2.400 78 K HA -0.022 4.297 4.320 -0.001 0.000 0.194 78 K C 0.193 176.797 176.600 0.006 0.000 1.033 78 K CA 0.383 56.673 56.287 0.005 0.000 1.021 78 K CB -0.013 32.493 32.500 0.011 0.000 0.808 78 K HN 0.561 nan 8.250 nan 0.000 0.505 79 E N 1.844 122.048 120.200 0.007 0.000 2.480 79 E HA -0.004 4.345 4.350 -0.001 0.000 0.258 79 E C -0.799 175.798 176.600 -0.006 0.000 0.984 79 E CA -0.210 56.196 56.400 0.010 0.000 0.930 79 E CB 0.402 30.111 29.700 0.016 0.000 0.936 79 E HN -0.155 nan 8.360 nan 0.000 0.466 80 R N 3.394 123.886 120.500 -0.013 0.000 2.442 80 R HA 0.149 4.488 4.340 -0.001 0.000 0.291 80 R C 0.468 176.720 176.300 -0.080 0.000 1.069 80 R CA 0.089 56.141 56.100 -0.079 0.000 1.022 80 R CB 0.504 30.749 30.300 -0.091 0.000 0.976 80 R HN 0.703 nan 8.270 nan 0.000 0.443 81 L N 0.960 122.126 121.223 -0.095 0.000 2.515 81 L HA 0.392 4.731 4.340 -0.001 0.000 0.223 81 L C 1.039 177.906 176.870 -0.004 0.000 1.079 81 L CA 0.340 55.177 54.840 -0.005 0.000 0.857 81 L CB 0.306 42.400 42.059 0.057 0.000 1.050 81 L HN 0.875 nan 8.230 nan 0.000 0.476 82 G N -1.383 107.261 108.800 -0.261 0.000 2.317 82 G HA2 0.306 4.265 3.960 -0.001 0.000 0.293 82 G HA3 0.306 4.265 3.960 -0.001 0.000 0.293 82 G C -2.226 172.066 174.900 -1.015 0.000 1.287 82 G CA -0.615 44.129 45.100 -0.594 0.000 0.850 82 G HN -0.173 nan 8.290 nan 0.000 0.515 83 Y N 0.147 120.075 120.300 -0.621 0.000 2.354 83 Y HA 0.487 5.037 4.550 -0.001 0.000 0.330 83 Y C -0.805 174.900 175.900 -0.325 0.000 1.011 83 Y CA -0.995 56.923 58.100 -0.303 0.000 1.099 83 Y CB 2.440 40.797 38.460 -0.171 0.000 1.179 83 Y HN 0.474 nan 8.280 nan 0.000 0.442 84 D N 3.668 124.132 120.400 0.106 0.000 2.380 84 D HA 0.229 4.868 4.640 -0.001 0.000 0.230 84 D C -1.188 175.189 176.300 0.128 0.000 1.154 84 D CA -0.216 53.938 54.000 0.257 0.000 0.859 84 D CB 0.808 41.850 40.800 0.403 0.000 1.045 84 D HN 0.393 nan 8.370 nan 0.000 0.495 85 L N 4.033 125.309 121.223 0.088 0.000 2.282 85 L HA 0.248 4.587 4.340 -0.001 0.000 0.287 85 L C 0.568 177.324 176.870 -0.190 0.000 1.075 85 L CA -0.067 54.706 54.840 -0.112 0.000 0.839 85 L CB 1.017 43.035 42.059 -0.068 0.000 1.219 85 L HN 0.240 nan 8.230 nan 0.000 0.434 86 T N 4.042 118.421 114.554 -0.292 0.000 2.727 86 T HA 0.429 4.779 4.350 -0.001 0.000 0.298 86 T C -0.220 174.212 174.700 -0.447 0.000 0.942 86 T CA -0.079 61.843 62.100 -0.296 0.000 0.997 86 T CB -0.141 68.535 68.868 -0.319 0.000 0.917 86 T HN 0.029 nan 8.240 nan 0.000 0.487 87 F N 2.140 121.955 119.950 -0.225 0.000 2.385 87 F HA 0.422 4.948 4.527 -0.001 0.000 0.360 87 F C 0.937 176.590 175.800 -0.244 0.000 1.122 87 F CA -0.669 57.066 58.000 -0.441 0.000 1.090 87 F CB 1.166 39.660 39.000 -0.843 0.000 1.150 87 F HN 0.373 nan 8.300 nan 0.000 0.472 88 S N 2.271 117.948 115.700 -0.038 0.000 2.454 88 S HA 0.756 5.225 4.470 -0.001 0.000 0.306 88 S C -0.077 174.680 174.600 0.261 0.000 1.100 88 S CA -0.842 57.429 58.200 0.119 0.000 1.087 88 S CB 1.537 64.744 63.200 0.012 0.000 1.019 88 S HN 0.732 nan 8.310 nan 0.000 0.480 89 A N 4.125 127.118 122.820 0.288 0.000 2.351 89 A HA 0.625 4.944 4.320 -0.001 0.000 0.257 89 A C -2.452 175.172 177.584 0.067 0.000 1.087 89 A CA -1.348 50.848 52.037 0.265 0.000 0.798 89 A CB -0.606 18.489 19.000 0.157 0.000 1.033 89 A HN 0.500 nan 8.150 nan 0.000 0.488 90 P HA 0.043 nan 4.420 nan 0.000 0.269 90 P C 0.722 177.956 177.300 -0.111 0.000 1.217 90 P CA -0.158 62.844 63.100 -0.164 0.000 0.783 90 P CB 0.532 31.984 31.700 -0.414 0.000 0.898 91 K N 1.431 121.773 120.400 -0.098 0.000 2.026 91 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 91 K C 2.066 178.623 176.600 -0.071 0.000 1.048 91 K CA 2.008 58.255 56.287 -0.068 0.000 0.929 91 K CB -0.981 31.485 32.500 -0.056 0.000 0.713 91 K HN 0.631 nan 8.250 nan 0.000 0.439 92 G N 0.434 109.184 108.800 -0.083 0.000 2.418 92 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 92 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 92 G C 1.483 176.346 174.900 -0.062 0.000 1.158 92 G CA 0.853 45.916 45.100 -0.061 0.000 0.771 92 G HN 0.202 nan 8.290 nan 0.000 0.545 93 V N 1.189 121.049 119.914 -0.089 0.000 2.295 93 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 93 V C 3.120 179.174 176.094 -0.066 0.000 1.049 93 V CA 2.262 64.516 62.300 -0.077 0.000 1.024 93 V CB -0.611 31.168 31.823 -0.074 0.000 0.648 93 V HN 0.366 nan 8.190 nan 0.000 0.447 94 S N -0.399 115.264 115.700 -0.062 0.000 2.382 94 S HA -0.262 4.208 4.470 -0.001 0.000 0.228 94 S C 1.903 176.461 174.600 -0.070 0.000 1.027 94 S CA 2.160 60.325 58.200 -0.059 0.000 0.991 94 S CB -0.412 62.764 63.200 -0.039 0.000 0.823 94 S HN 0.544 nan 8.310 nan 0.000 0.469 95 M N 1.775 121.325 119.600 -0.083 0.000 2.086 95 M HA -0.112 4.367 4.480 -0.001 0.000 0.261 95 M C 2.064 178.258 176.300 -0.177 0.000 1.067 95 M CA 1.624 56.841 55.300 -0.137 0.000 1.116 95 M CB -0.500 32.020 32.600 -0.132 0.000 1.348 95 M HN 0.156 nan 8.290 nan 0.000 0.407 96 Q N -0.010 119.751 119.800 -0.066 0.000 2.084 96 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 96 Q C 1.881 177.901 176.000 0.033 0.000 0.978 96 Q CA 2.503 58.342 55.803 0.059 0.000 0.844 96 Q CB -0.552 28.212 28.738 0.043 0.000 0.898 96 Q HN 0.621 nan 8.270 nan 0.000 0.426 97 A N -0.223 122.581 122.820 -0.027 0.000 1.854 97 A HA -0.038 4.281 4.320 -0.001 0.000 0.214 97 A C 2.040 179.616 177.584 -0.013 0.000 1.192 97 A CA 1.415 53.438 52.037 -0.022 0.000 0.611 97 A CB -0.567 18.401 19.000 -0.053 0.000 0.832 97 A HN 0.419 nan 8.150 nan 0.000 0.442 98 L N -1.429 119.771 121.223 -0.038 0.000 2.202 98 L HA 0.055 4.394 4.340 -0.001 0.000 0.205 98 L C 2.025 178.871 176.870 -0.039 0.000 1.083 98 L CA 0.408 55.232 54.840 -0.027 0.000 0.790 98 L CB -0.227 41.816 42.059 -0.028 0.000 0.942 98 L HN 0.241 nan 8.230 nan 0.000 0.452 99 I N -1.059 119.447 120.570 -0.107 0.000 3.035 99 I HA -0.097 4.072 4.170 -0.001 0.000 0.271 99 I C 1.959 178.014 176.117 -0.104 0.000 1.190 99 I CA 1.295 62.505 61.300 -0.150 0.000 1.472 99 I CB -0.424 37.416 38.000 -0.266 0.000 1.116 99 I HN 0.154 nan 8.210 nan 0.000 0.443 100 H N -0.496 118.582 119.070 0.013 0.000 2.622 100 H HA 0.340 4.896 4.556 -0.001 0.000 0.269 100 H C 1.436 176.777 175.328 0.022 0.000 0.977 100 H CA 0.361 56.421 56.048 0.021 0.000 1.179 100 H CB 0.371 30.150 29.762 0.028 0.000 1.458 100 H HN 0.271 nan 8.280 nan 0.000 0.531 101 G N 1.923 110.790 108.800 0.112 0.000 2.221 101 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.265 101 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.265 101 G C -0.332 174.612 174.900 0.073 0.000 1.041 101 G CA 0.446 45.590 45.100 0.074 0.000 0.807 101 G HN 0.458 nan 8.290 nan 0.000 0.502 102 D N -0.133 120.317 120.400 0.085 0.000 2.359 102 D HA 0.337 4.977 4.640 -0.001 0.000 0.250 102 D C 1.546 177.874 176.300 0.047 0.000 1.264 102 D CA -0.392 53.658 54.000 0.082 0.000 0.911 102 D CB 0.654 41.517 40.800 0.104 0.000 1.056 102 D HN 0.084 nan 8.370 nan 0.000 0.499 103 K N 1.225 121.651 120.400 0.044 0.000 2.280 103 K HA -0.058 4.261 4.320 -0.001 0.000 0.202 103 K C 1.796 178.414 176.600 0.029 0.000 1.047 103 K CA 0.879 57.178 56.287 0.020 0.000 0.942 103 K CB -0.078 32.431 32.500 0.015 0.000 0.739 103 K HN 0.387 nan 8.250 nan 0.000 0.457 104 T N 1.129 115.723 114.554 0.067 0.000 2.788 104 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 104 T C 1.589 176.312 174.700 0.038 0.000 1.044 104 T CA 0.990 63.146 62.100 0.093 0.000 1.139 104 T CB -0.106 68.900 68.868 0.230 0.000 0.867 104 T HN 0.010 nan 8.240 nan 0.000 0.454 105 I N 1.426 121.984 120.570 -0.021 0.000 2.226 105 I HA -0.093 4.077 4.170 -0.001 0.000 0.245 105 I C 2.349 178.470 176.117 0.006 0.000 1.100 105 I CA 0.847 62.106 61.300 -0.067 0.000 1.374 105 I CB -1.212 36.727 38.000 -0.102 0.000 1.057 105 I HN 0.211 nan 8.210 nan 0.000 0.413 106 I N 0.793 121.364 120.570 0.002 0.000 2.226 106 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 106 I C 2.579 178.727 176.117 0.052 0.000 1.100 106 I CA 1.415 62.723 61.300 0.012 0.000 1.374 106 I CB -1.257 36.716 38.000 -0.046 0.000 1.057 106 I HN 0.241 nan 8.210 nan 0.000 0.413 107 E N 1.421 121.635 120.200 0.024 0.000 2.077 107 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 107 E C 2.210 178.826 176.600 0.027 0.000 0.989 107 E CA 1.724 58.135 56.400 0.018 0.000 0.800 107 E CB -0.174 29.534 29.700 0.013 0.000 0.746 107 E HN 0.382 nan 8.360 nan 0.000 0.452 108 A N -0.331 122.510 122.820 0.036 0.000 1.902 108 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 108 A C 2.162 179.765 177.584 0.032 0.000 1.181 108 A CA 1.934 53.982 52.037 0.019 0.000 0.623 108 A CB -1.062 17.943 19.000 0.009 0.000 0.818 108 A HN 0.564 nan 8.150 nan 0.000 0.443 109 H N -0.012 119.060 119.070 0.003 0.000 2.319 109 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 109 H C 1.958 177.334 175.328 0.081 0.000 1.092 109 H CA 2.067 58.161 56.048 0.078 0.000 1.302 109 H CB 0.011 29.832 29.762 0.099 0.000 1.373 109 H HN 0.421 nan 8.280 nan 0.000 0.497 110 E N 0.692 120.893 120.200 0.003 0.000 2.085 110 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 110 E C 2.184 178.721 176.600 -0.105 0.000 0.994 110 E CA 0.890 57.244 56.400 -0.076 0.000 0.801 110 E CB -0.037 29.653 29.700 -0.017 0.000 0.743 110 E HN 0.525 nan 8.360 nan 0.000 0.453 111 K N 0.460 120.818 120.400 -0.070 0.000 2.057 111 K HA -0.069 4.250 4.320 -0.001 0.000 0.207 111 K C 2.131 178.669 176.600 -0.102 0.000 1.049 111 K CA 1.047 57.291 56.287 -0.071 0.000 0.931 111 K CB -0.273 32.197 32.500 -0.049 0.000 0.714 111 K HN 0.060 nan 8.250 nan 0.000 0.440 112 A N 1.108 123.853 122.820 -0.125 0.000 1.933 112 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 112 A C 2.476 179.985 177.584 -0.126 0.000 1.175 112 A CA 1.387 53.337 52.037 -0.145 0.000 0.628 112 A CB -0.572 18.244 19.000 -0.308 0.000 0.814 112 A HN 0.064 nan 8.150 nan 0.000 0.444 113 V N -0.125 119.658 119.914 -0.219 0.000 2.307 113 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 113 V C 3.066 178.959 176.094 -0.336 0.000 1.045 113 V CA 1.863 63.872 62.300 -0.485 0.000 1.024 113 V CB -1.259 30.278 31.823 -0.477 0.000 0.651 113 V HN 0.610 nan 8.190 nan 0.000 0.449 114 A N 0.099 122.806 122.820 -0.188 0.000 1.908 114 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 114 A C 2.427 179.956 177.584 -0.092 0.000 1.181 114 A CA 2.354 54.327 52.037 -0.107 0.000 0.627 114 A CB -0.829 18.131 19.000 -0.066 0.000 0.818 114 A HN 0.584 nan 8.150 nan 0.000 0.445 115 A N -0.276 122.484 122.820 -0.101 0.000 1.877 115 A HA 0.175 4.494 4.320 -0.001 0.000 0.216 115 A C 2.524 180.065 177.584 -0.073 0.000 1.186 115 A CA 2.127 54.121 52.037 -0.071 0.000 0.620 115 A CB -1.058 17.900 19.000 -0.070 0.000 0.822 115 A HN 1.107 nan 8.150 nan 0.000 0.443 116 A N -0.654 122.085 122.820 -0.134 0.000 1.933 116 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 116 A C 2.220 179.783 177.584 -0.035 0.000 1.175 116 A CA 1.721 53.696 52.037 -0.104 0.000 0.628 116 A CB -0.872 17.975 19.000 -0.255 0.000 0.814 116 A HN 0.370 nan 8.150 nan 0.000 0.444 117 V N 0.097 119.963 119.914 -0.080 0.000 2.343 117 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 117 V C 2.648 178.764 176.094 0.037 0.000 1.051 117 V CA 2.247 64.555 62.300 0.013 0.000 1.036 117 V CB -0.780 31.048 31.823 0.007 0.000 0.654 117 V HN 0.542 nan 8.190 nan 0.000 0.451 118 R N -0.392 120.117 120.500 0.016 0.000 2.096 118 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 118 R C 2.307 178.634 176.300 0.045 0.000 1.127 118 R CA 1.255 57.373 56.100 0.030 0.000 0.968 118 R CB -0.310 30.000 30.300 0.017 0.000 0.861 118 R HN 0.484 nan 8.270 nan 0.000 0.440 119 E N 0.681 120.908 120.200 0.046 0.000 2.110 119 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 119 E C 1.965 178.624 176.600 0.099 0.000 0.988 119 E CA 1.219 57.667 56.400 0.081 0.000 0.804 119 E CB -0.121 29.621 29.700 0.071 0.000 0.745 119 E HN 0.329 nan 8.360 nan 0.000 0.458 120 A N 1.344 124.218 122.820 0.090 0.000 1.972 120 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 120 A C 2.002 179.629 177.584 0.071 0.000 1.169 120 A CA 1.282 53.374 52.037 0.092 0.000 0.635 120 A CB -0.383 18.679 19.000 0.105 0.000 0.810 120 A HN 0.194 nan 8.150 nan 0.000 0.446 121 E N -0.022 120.219 120.200 0.069 0.000 2.160 121 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 121 E C 1.847 178.475 176.600 0.047 0.000 0.991 121 E CA 1.265 57.701 56.400 0.060 0.000 0.810 121 E CB -0.168 29.568 29.700 0.060 0.000 0.742 121 E HN 0.613 nan 8.360 nan 0.000 0.466 122 K N 0.360 120.790 120.400 0.050 0.000 2.209 122 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 122 K C 1.783 178.400 176.600 0.029 0.000 1.048 122 K CA 0.750 57.060 56.287 0.039 0.000 0.940 122 K CB -0.010 32.518 32.500 0.047 0.000 0.729 122 K HN 0.160 nan 8.250 nan 0.000 0.451 123 L N 0.491 121.733 121.223 0.033 0.000 2.592 123 L HA 0.165 4.505 4.340 -0.001 0.000 0.227 123 L C 0.579 177.453 176.870 0.006 0.000 1.127 123 L CA -0.627 54.223 54.840 0.017 0.000 0.884 123 L CB 0.053 42.124 42.059 0.020 0.000 1.065 123 L HN -0.022 nan 8.230 nan 0.000 0.457 124 A N 0.859 123.688 122.820 0.016 0.000 2.409 124 A HA 0.494 4.813 4.320 -0.001 0.000 0.267 124 A C -0.057 177.533 177.584 0.010 0.000 1.127 124 A CA 0.121 52.169 52.037 0.017 0.000 0.795 124 A CB 0.289 19.311 19.000 0.036 0.000 1.061 124 A HN 0.376 nan 8.150 nan 0.000 0.502 125 Q N -0.027 119.778 119.800 0.009 0.000 2.495 125 Q HA 0.746 5.085 4.340 -0.001 0.000 0.287 125 Q C -0.961 175.048 176.000 0.014 0.000 1.078 125 Q CA -0.847 54.959 55.803 0.005 0.000 0.793 125 Q CB 2.621 31.359 28.738 -0.000 0.000 1.459 125 Q HN 1.020 nan 8.270 nan 0.000 0.422 126 A N 1.169 123.994 122.820 0.008 0.000 2.520 126 A HA 0.619 4.939 4.320 -0.001 0.000 0.298 126 A C -1.228 176.361 177.584 0.009 0.000 1.051 126 A CA -0.744 51.302 52.037 0.015 0.000 0.690 126 A CB 1.424 20.431 19.000 0.011 0.000 1.281 126 A HN 0.648 nan 8.150 nan 0.000 0.402 127 R N 0.383 120.892 120.500 0.016 0.000 2.539 127 R HA 0.589 4.928 4.340 -0.001 0.000 0.275 127 R C 0.126 176.431 176.300 0.008 0.000 1.077 127 R CA 0.310 56.417 56.100 0.012 0.000 1.097 127 R CB 1.180 31.491 30.300 0.017 0.000 1.018 127 R HN 0.793 nan 8.270 nan 0.000 0.483 128 T N -0.950 113.606 114.554 0.003 0.000 2.787 128 T HA 0.571 4.920 4.350 -0.001 0.000 0.297 128 T C -1.191 173.509 174.700 0.001 0.000 1.221 128 T CA -0.394 61.706 62.100 0.000 0.000 1.006 128 T CB 1.970 70.833 68.868 -0.008 0.000 1.328 128 T HN 0.674 nan 8.240 nan 0.000 0.509 129 T N 0.792 115.346 114.554 0.000 0.000 2.934 129 T HA 0.676 5.025 4.350 -0.001 0.000 0.328 129 T C 1.014 175.713 174.700 -0.002 0.000 1.068 129 T CA 0.333 62.434 62.100 0.001 0.000 1.018 129 T CB 0.681 69.551 68.868 0.003 0.000 1.009 129 T HN 0.909 nan 8.240 nan 0.000 0.471 130 R N 1.769 122.267 120.500 -0.003 0.000 2.092 130 R HA 0.525 4.864 4.340 -0.001 0.000 0.226 130 R C 1.535 177.832 176.300 -0.003 0.000 1.140 130 R CA 2.220 58.317 56.100 -0.005 0.000 0.910 130 R CB -1.266 29.031 30.300 -0.005 0.000 0.822 130 R HN 1.492 nan 8.270 nan 0.000 0.433 131 Q N -1.520 118.279 119.800 -0.002 0.000 3.244 131 Q HA 0.527 4.866 4.340 -0.001 0.000 0.249 131 Q C 1.100 177.100 176.000 -0.000 0.000 0.951 131 Q CA 0.488 56.290 55.803 -0.002 0.000 0.740 131 Q CB -0.191 28.545 28.738 -0.002 0.000 1.334 131 Q HN 2.026 nan 8.270 nan 0.000 0.448 132 G N -0.897 107.903 108.800 0.001 0.000 2.363 132 G HA2 0.030 3.990 3.960 -0.001 0.000 0.238 132 G HA3 0.030 3.990 3.960 -0.001 0.000 0.238 132 G C 0.832 175.733 174.900 0.002 0.000 1.062 132 G CA 0.720 45.821 45.100 0.002 0.000 0.629 132 G HN 1.757 nan 8.290 nan 0.000 0.514 133 K N 0.732 121.133 120.400 0.001 0.000 2.098 133 K HA 0.838 5.157 4.320 -0.001 0.000 0.261 133 K C 0.315 176.916 176.600 0.001 0.000 0.987 133 K CA 0.438 56.726 56.287 0.001 0.000 0.916 133 K CB 1.082 33.582 32.500 0.000 0.000 1.039 133 K HN 0.851 nan 8.250 nan 0.000 0.455 134 S N 0.243 115.944 115.700 0.002 0.000 2.525 134 S HA 0.550 5.019 4.470 -0.001 0.000 0.278 134 S C -0.677 173.924 174.600 0.001 0.000 1.234 134 S CA -0.586 57.616 58.200 0.003 0.000 1.058 134 S CB 1.096 64.299 63.200 0.005 0.000 0.983 134 S HN 0.838 nan 8.310 nan 0.000 0.495 135 V N 3.620 123.534 119.914 -0.000 0.000 2.760 135 V HA 0.550 4.669 4.120 -0.001 0.000 0.309 135 V C -0.448 175.645 176.094 -0.002 0.000 1.077 135 V CA -0.451 61.847 62.300 -0.002 0.000 0.910 135 V CB 2.266 34.087 31.823 -0.004 0.000 1.008 135 V HN 0.832 nan 8.190 nan 0.000 0.424 136 T N 6.220 120.772 114.554 -0.003 0.000 2.794 136 T HA 0.299 4.648 4.350 -0.001 0.000 0.296 136 T C -0.356 174.340 174.700 -0.007 0.000 0.949 136 T CA 0.244 62.342 62.100 -0.003 0.000 1.101 136 T CB 0.717 69.583 68.868 -0.002 0.000 0.905 136 T HN 0.819 nan 8.240 nan 0.000 0.516 137 Q N 3.754 123.548 119.800 -0.009 0.000 2.314 137 Q HA 0.217 4.556 4.340 -0.001 0.000 0.259 137 Q C -0.636 175.356 176.000 -0.014 0.000 0.951 137 Q CA -0.885 54.910 55.803 -0.014 0.000 0.909 137 Q CB 0.612 29.338 28.738 -0.021 0.000 1.236 137 Q HN 0.447 nan 8.270 nan 0.000 0.444 138 N N 2.605 121.297 118.700 -0.014 0.000 2.452 138 N HA 0.016 4.755 4.740 -0.001 0.000 0.266 138 N C 0.422 175.922 175.510 -0.018 0.000 1.175 138 N CA 0.415 53.458 53.050 -0.012 0.000 0.945 138 N CB 1.519 40.001 38.487 -0.009 0.000 1.063 138 N HN 0.756 nan 8.380 nan 0.000 0.472 139 T N -2.002 112.543 114.554 -0.016 0.000 2.990 139 T HA 0.090 4.439 4.350 -0.001 0.000 0.249 139 T C 0.559 175.247 174.700 -0.020 0.000 1.039 139 T CA -0.216 61.866 62.100 -0.030 0.000 1.036 139 T CB 0.058 68.902 68.868 -0.040 0.000 0.994 139 T HN 0.583 nan 8.240 nan 0.000 0.489 140 N N 2.523 121.223 118.700 -0.000 0.000 2.721 140 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 140 N C -0.860 174.664 175.510 0.023 0.000 1.072 140 N CA 1.132 54.189 53.050 0.012 0.000 0.710 140 N CB -1.346 37.145 38.487 0.007 0.000 0.993 140 N HN 0.948 nan 8.380 nan 0.000 0.547 141 N N -0.570 118.150 118.700 0.034 0.000 2.406 141 N HA 0.628 5.367 4.740 -0.001 0.000 0.283 141 N C -1.380 174.200 175.510 0.116 0.000 1.074 141 N CA -0.770 52.319 53.050 0.065 0.000 0.916 141 N CB 1.300 39.811 38.487 0.039 0.000 1.639 141 N HN 0.014 nan 8.380 nan 0.000 0.485 142 L N 1.088 122.398 121.223 0.144 0.000 2.333 142 L HA 0.721 5.060 4.340 -0.001 0.000 0.263 142 L C -0.809 176.190 176.870 0.215 0.000 1.014 142 L CA -1.486 53.461 54.840 0.178 0.000 0.820 142 L CB 2.366 44.510 42.059 0.142 0.000 1.352 142 L HN 0.377 nan 8.230 nan 0.000 0.421 143 V N 2.471 122.523 119.914 0.231 0.000 2.347 143 V HA 0.469 4.588 4.120 -0.001 0.000 0.280 143 V C -0.371 175.911 176.094 0.312 0.000 1.021 143 V CA -0.546 61.897 62.300 0.238 0.000 0.847 143 V CB 1.678 33.586 31.823 0.141 0.000 0.990 143 V HN 0.408 nan 8.190 nan 0.000 0.444 144 V N 3.812 123.960 119.914 0.389 0.000 2.577 144 V HA 0.787 4.906 4.120 -0.001 0.000 0.303 144 V C 0.150 176.502 176.094 0.429 0.000 1.042 144 V CA -0.696 61.834 62.300 0.383 0.000 0.872 144 V CB 1.848 33.827 31.823 0.259 0.000 0.998 144 V HN 0.924 nan 8.190 nan 0.000 0.423 145 A N 2.707 125.766 122.820 0.399 0.000 2.271 145 A HA 0.761 5.080 4.320 -0.001 0.000 0.317 145 A C 0.027 177.610 177.584 -0.001 0.000 1.245 145 A CA -0.402 51.629 52.037 -0.010 0.000 0.857 145 A CB 1.211 20.223 19.000 0.020 0.000 1.175 145 A HN 0.792 nan 8.150 nan 0.000 0.512 146 T N 2.156 116.534 114.554 -0.292 0.000 2.824 146 T HA 0.684 5.033 4.350 -0.001 0.000 0.280 146 T C -1.294 173.122 174.700 -0.474 0.000 0.995 146 T CA -0.251 61.761 62.100 -0.146 0.000 1.009 146 T CB -0.125 68.713 68.868 -0.050 0.000 0.955 146 T HN 0.317 nan 8.240 nan 0.000 0.452 147 F N 3.596 123.485 119.950 -0.102 0.000 2.499 147 F HA 0.506 5.032 4.527 -0.001 0.000 0.333 147 F C 0.438 176.128 175.800 -0.183 0.000 1.138 147 F CA -1.073 56.804 58.000 -0.205 0.000 0.945 147 F CB 1.521 40.285 39.000 -0.394 0.000 1.181 147 F HN 0.420 nan 8.300 nan 0.000 0.435 148 R N 2.839 123.390 120.500 0.084 0.000 2.297 148 R HA 0.391 4.730 4.340 -0.001 0.000 0.308 148 R C -1.185 175.212 176.300 0.161 0.000 1.029 148 R CA -0.418 55.740 56.100 0.097 0.000 0.929 148 R CB 0.500 30.872 30.300 0.120 0.000 1.046 148 R HN 0.771 nan 8.270 nan 0.000 0.461 149 H N 2.671 121.718 119.070 -0.038 0.000 2.511 149 H HA 0.172 4.727 4.556 -0.001 0.000 0.328 149 H C -0.720 174.512 175.328 -0.160 0.000 1.044 149 H CA -0.743 55.221 56.048 -0.139 0.000 1.212 149 H CB 1.704 31.284 29.762 -0.304 0.000 1.428 149 H HN 0.516 nan 8.280 nan 0.000 0.483 150 E N 3.227 123.514 120.200 0.145 0.000 2.400 150 E HA 0.123 4.473 4.350 -0.001 0.000 0.232 150 E C -0.628 176.003 176.600 0.050 0.000 0.988 150 E CA -0.505 55.951 56.400 0.093 0.000 0.823 150 E CB 0.764 30.580 29.700 0.193 0.000 1.246 150 E HN 0.499 nan 8.360 nan 0.000 0.441 151 T N 1.545 116.120 114.554 0.036 0.000 2.863 151 T HA 0.134 4.483 4.350 -0.001 0.000 0.299 151 T C 1.599 176.310 174.700 0.019 0.000 0.973 151 T CA 0.065 62.184 62.100 0.031 0.000 0.994 151 T CB 1.022 69.935 68.868 0.074 0.000 0.961 151 T HN 0.504 nan 8.240 nan 0.000 0.552 152 S N 3.423 119.127 115.700 0.007 0.000 2.383 152 S HA 0.000 4.469 4.470 -0.001 0.000 0.229 152 S C 1.296 175.890 174.600 -0.010 0.000 1.030 152 S CA 1.207 59.404 58.200 -0.004 0.000 1.002 152 S CB 0.097 63.295 63.200 -0.004 0.000 0.829 152 S HN 0.476 nan 8.310 nan 0.000 0.467 157 P HA 0.195 nan 4.420 nan 0.000 0.261 157 P C -0.867 176.434 177.300 0.001 0.000 1.183 157 P CA 0.226 63.315 63.100 -0.019 0.000 0.761 157 P CB 0.513 32.185 31.700 -0.047 0.000 0.785 158 D N 3.351 123.771 120.400 0.033 0.000 2.336 158 D HA 0.192 4.831 4.640 -0.001 0.000 0.248 158 D C -1.504 174.869 176.300 0.121 0.000 1.326 158 D CA -0.592 53.460 54.000 0.088 0.000 0.973 158 D CB 0.266 41.144 40.800 0.129 0.000 1.255 158 D HN 0.032 nan 8.370 nan 0.000 0.558 159 L N 6.271 127.510 121.223 0.026 0.000 2.278 159 L HA 0.441 4.780 4.340 -0.001 0.000 0.287 159 L C -0.659 176.173 176.870 -0.064 0.000 1.072 159 L CA 0.151 54.930 54.840 -0.101 0.000 0.819 159 L CB 0.244 42.171 42.059 -0.219 0.000 1.176 159 L HN 0.479 nan 8.230 nan 0.000 0.435 160 H N 1.467 120.485 119.070 -0.086 0.000 2.990 160 H HA 0.606 5.161 4.556 -0.001 0.000 0.343 160 H C -1.390 174.007 175.328 0.115 0.000 1.270 160 H CA -0.958 55.098 56.048 0.014 0.000 1.118 160 H CB 1.526 31.274 29.762 -0.024 0.000 1.861 160 H HN 0.400 nan 8.280 nan 0.000 0.544 161 T N 1.599 116.316 114.554 0.272 0.000 2.881 161 T HA 0.225 4.574 4.350 -0.001 0.000 0.290 161 T C -0.693 174.091 174.700 0.140 0.000 1.000 161 T CA -0.673 61.544 62.100 0.194 0.000 0.978 161 T CB 0.838 69.862 68.868 0.261 0.000 0.997 161 T HN 0.480 nan 8.240 nan 0.000 0.443 162 H N 1.945 121.119 119.070 0.174 0.000 2.846 162 H HA 0.454 5.009 4.556 -0.001 0.000 0.278 162 H C -0.011 175.497 175.328 0.300 0.000 1.117 162 H CA -0.418 55.763 56.048 0.223 0.000 1.406 162 H CB 0.761 30.610 29.762 0.144 0.000 1.445 162 H HN 0.647 nan 8.280 nan 0.000 0.469 163 A N 5.433 128.487 122.820 0.391 0.000 2.478 163 A HA 0.170 4.489 4.320 -0.001 0.000 0.327 163 A C -0.535 177.284 177.584 0.393 0.000 1.431 163 A CA -0.561 51.694 52.037 0.365 0.000 1.014 163 A CB -0.518 18.701 19.000 0.365 0.000 1.143 163 A HN 0.596 nan 8.150 nan 0.000 0.532 164 F N 4.153 124.306 119.950 0.337 0.000 2.413 164 F HA 0.410 4.936 4.527 -0.001 0.000 0.359 164 F C 0.003 175.993 175.800 0.316 0.000 1.122 164 F CA -0.215 57.991 58.000 0.344 0.000 1.160 164 F CB 0.919 40.189 39.000 0.450 0.000 1.146 164 F HN 0.267 nan 8.300 nan 0.000 0.514 165 V N 7.834 127.612 119.914 -0.227 0.000 2.389 165 V HA 0.096 4.215 4.120 -0.001 0.000 0.264 165 V C 0.641 176.578 176.094 -0.262 0.000 1.049 165 V CA -0.781 61.470 62.300 -0.081 0.000 0.932 165 V CB 0.410 32.253 31.823 0.034 0.000 1.011 165 V HN 0.631 nan 8.190 nan 0.000 0.475 166 M N 3.630 123.252 119.600 0.036 0.000 2.252 166 M HA 0.071 4.550 4.480 -0.001 0.000 0.333 166 M C 0.741 177.095 176.300 0.090 0.000 1.111 166 M CA 0.155 55.514 55.300 0.098 0.000 1.140 166 M CB -0.599 32.106 32.600 0.175 0.000 1.538 166 M HN 0.626 nan 8.290 nan 0.000 0.448 167 N N 4.511 123.256 118.700 0.076 0.000 3.050 167 N HA 0.306 5.045 4.740 -0.001 0.000 0.289 167 N C -1.226 174.371 175.510 0.144 0.000 1.209 167 N CA -0.016 53.113 53.050 0.133 0.000 1.154 167 N CB -0.298 38.229 38.487 0.067 0.000 1.444 167 N HN 0.637 nan 8.380 nan 0.000 0.529 168 M N -1.213 118.495 119.600 0.181 0.000 2.562 168 M HA 0.431 4.910 4.480 -0.001 0.000 0.281 168 M C -1.446 175.047 176.300 0.321 0.000 1.195 168 M CA -0.842 54.606 55.300 0.247 0.000 0.888 168 M CB 1.984 34.715 32.600 0.217 0.000 1.731 168 M HN -0.018 nan 8.290 nan 0.000 0.493 169 T N 0.152 114.930 114.554 0.373 0.000 2.889 169 T HA 0.305 4.654 4.350 -0.001 0.000 0.315 169 T C -2.091 172.608 174.700 -0.002 0.000 1.291 169 T CA -0.455 61.804 62.100 0.265 0.000 1.028 169 T CB 2.516 71.453 68.868 0.115 0.000 1.235 169 T HN 0.900 nan 8.240 nan 0.000 0.491 170 Q N 3.571 123.078 119.800 -0.489 0.000 2.322 170 Q HA 0.407 4.746 4.340 -0.001 0.000 0.256 170 Q C 0.065 175.793 176.000 -0.452 0.000 0.960 170 Q CA -0.603 54.609 55.803 -0.984 0.000 0.934 170 Q CB 0.628 28.495 28.738 -1.452 0.000 1.200 170 Q HN 0.527 nan 8.270 nan 0.000 0.435 171 R N 2.059 122.353 120.500 -0.343 0.000 2.649 171 R HA -0.010 4.330 4.340 -0.001 0.000 0.270 171 R C 0.987 177.176 176.300 -0.185 0.000 1.105 171 R CA -0.219 55.766 56.100 -0.192 0.000 1.193 171 R CB 0.407 30.634 30.300 -0.122 0.000 1.120 171 R HN 0.775 nan 8.270 nan 0.000 0.561 172 E N 0.941 121.070 120.200 -0.118 0.000 2.160 172 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 172 E C 0.593 177.136 176.600 -0.094 0.000 0.991 172 E CA 1.762 58.104 56.400 -0.096 0.000 0.810 172 E CB 0.073 29.735 29.700 -0.064 0.000 0.742 172 E HN 0.564 nan 8.360 nan 0.000 0.466 173 D N -1.563 118.782 120.400 -0.092 0.000 2.328 173 D HA 0.043 4.682 4.640 -0.001 0.000 0.226 173 D C 1.236 177.479 176.300 -0.095 0.000 1.066 173 D CA 0.777 54.732 54.000 -0.075 0.000 0.861 173 D CB 0.243 41.011 40.800 -0.052 0.000 0.912 173 D HN 0.301 nan 8.370 nan 0.000 0.521 174 G N -0.444 108.261 108.800 -0.158 0.000 2.199 174 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 174 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 174 G C 0.139 174.886 174.900 -0.255 0.000 0.982 174 G CA -0.096 44.884 45.100 -0.201 0.000 0.632 174 G HN 0.389 nan 8.290 nan 0.000 0.529 175 Q N -0.494 119.193 119.800 -0.189 0.000 2.288 175 Q HA 0.382 4.721 4.340 -0.001 0.000 0.254 175 Q C -0.304 175.584 176.000 -0.187 0.000 0.932 175 Q CA -0.216 55.524 55.803 -0.105 0.000 0.902 175 Q CB 0.739 29.462 28.738 -0.025 0.000 1.203 175 Q HN 0.437 nan 8.270 nan 0.000 0.415 176 W N 2.918 124.226 121.300 0.013 0.000 2.322 176 W HA 0.265 4.924 4.660 -0.001 0.000 0.307 176 W C 0.637 177.169 176.519 0.021 0.000 1.220 176 W CA -0.263 57.091 57.345 0.014 0.000 1.210 176 W CB 0.772 30.237 29.460 0.008 0.000 1.223 176 W HN 0.184 nan 8.180 nan 0.000 0.511 177 R N 1.830 122.466 120.500 0.226 0.000 2.867 177 R HA 0.680 5.019 4.340 -0.001 0.000 0.268 177 R C -0.424 175.973 176.300 0.161 0.000 1.014 177 R CA -1.390 54.801 56.100 0.152 0.000 0.946 177 R CB 1.103 31.450 30.300 0.078 0.000 1.208 177 R HN 0.524 nan 8.270 nan 0.000 0.477 178 A N 1.432 124.328 122.820 0.125 0.000 2.498 178 A HA 0.166 4.485 4.320 -0.001 0.000 0.239 178 A C -0.024 177.630 177.584 0.118 0.000 1.068 178 A CA -0.275 51.836 52.037 0.124 0.000 0.766 178 A CB 0.024 19.085 19.000 0.102 0.000 1.003 178 A HN 0.483 nan 8.150 nan 0.000 0.497 179 L N 1.595 122.901 121.223 0.139 0.000 2.499 179 L HA 0.114 4.453 4.340 -0.001 0.000 0.273 179 L C 0.913 177.835 176.870 0.087 0.000 1.195 179 L CA 0.752 55.660 54.840 0.113 0.000 0.882 179 L CB 0.263 42.406 42.059 0.140 0.000 1.133 179 L HN 0.688 nan 8.230 nan 0.000 0.483 180 K N 3.874 124.302 120.400 0.047 0.000 2.250 180 K HA 0.098 4.418 4.320 -0.001 0.000 0.285 180 K C 0.641 177.236 176.600 -0.009 0.000 1.097 180 K CA -0.326 55.978 56.287 0.028 0.000 0.913 180 K CB 0.234 32.745 32.500 0.019 0.000 1.179 180 K HN 0.748 nan 8.250 nan 0.000 0.462 181 N N 3.144 121.827 118.700 -0.027 0.000 2.461 181 N HA -0.103 4.636 4.740 -0.001 0.000 0.188 181 N C -0.030 175.408 175.510 -0.119 0.000 1.134 181 N CA 0.539 53.503 53.050 -0.144 0.000 0.878 181 N CB 0.274 38.599 38.487 -0.270 0.000 0.972 181 N HN 0.545 nan 8.380 nan 0.000 0.456 182 D N 0.889 121.256 120.400 -0.055 0.000 2.092 182 D HA -0.146 4.493 4.640 -0.001 0.000 0.193 182 D C 1.610 177.883 176.300 -0.045 0.000 0.994 182 D CA 1.265 55.241 54.000 -0.040 0.000 0.828 182 D CB 0.020 40.809 40.800 -0.018 0.000 0.963 182 D HN 0.208 nan 8.370 nan 0.000 0.450 183 E N 0.042 120.218 120.200 -0.041 0.000 2.106 183 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 183 E C 2.098 178.676 176.600 -0.038 0.000 0.984 183 E CA 0.203 56.584 56.400 -0.032 0.000 0.806 183 E CB -0.347 29.340 29.700 -0.023 0.000 0.750 183 E HN 0.219 nan 8.360 nan 0.000 0.458 184 L N 0.602 121.783 121.223 -0.070 0.000 2.012 184 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 184 L C 2.147 178.964 176.870 -0.089 0.000 1.073 184 L CA 1.635 56.421 54.840 -0.091 0.000 0.748 184 L CB -0.462 41.484 42.059 -0.189 0.000 0.891 184 L HN 0.067 nan 8.230 nan 0.000 0.431 185 M N -0.095 119.438 119.600 -0.112 0.000 2.229 185 M HA -0.124 4.355 4.480 -0.001 0.000 0.264 185 M C 2.111 178.390 176.300 -0.036 0.000 1.063 185 M CA 1.527 56.778 55.300 -0.082 0.000 1.114 185 M CB -1.092 31.462 32.600 -0.076 0.000 1.387 185 M HN 0.433 nan 8.290 nan 0.000 0.420 186 R N -0.796 119.689 120.500 -0.025 0.000 2.310 186 R HA 0.094 4.433 4.340 -0.001 0.000 0.202 186 R C 0.547 176.852 176.300 0.009 0.000 0.933 186 R CA 0.488 56.583 56.100 -0.008 0.000 1.054 186 R CB -0.335 29.959 30.300 -0.011 0.000 0.985 186 R HN 0.279 nan 8.270 nan 0.000 0.489 187 N N 1.331 120.044 118.700 0.020 0.000 2.282 187 N HA 0.014 4.753 4.740 -0.001 0.000 0.240 187 N C 0.398 175.965 175.510 0.095 0.000 1.182 187 N CA -0.040 53.055 53.050 0.075 0.000 0.874 187 N CB 0.860 39.405 38.487 0.096 0.000 1.126 187 N HN 0.324 nan 8.380 nan 0.000 0.516 188 K N 1.135 121.559 120.400 0.041 0.000 2.032 188 K HA -0.082 4.237 4.320 -0.001 0.000 0.209 188 K C 1.973 178.598 176.600 0.041 0.000 1.048 188 K CA 1.090 57.387 56.287 0.016 0.000 0.927 188 K CB 0.078 32.569 32.500 -0.015 0.000 0.712 188 K HN 0.068 nan 8.250 nan 0.000 0.441 189 M N 0.180 119.816 119.600 0.060 0.000 2.117 189 M HA -0.223 4.256 4.480 -0.001 0.000 0.262 189 M C 2.155 178.526 176.300 0.118 0.000 1.065 189 M CA 2.092 57.437 55.300 0.075 0.000 1.114 189 M CB -0.306 32.335 32.600 0.068 0.000 1.361 189 M HN 0.365 nan 8.290 nan 0.000 0.408 190 H N 0.466 119.566 119.070 0.050 0.000 2.290 190 H HA -0.143 4.412 4.556 -0.001 0.000 0.298 190 H C 1.700 177.087 175.328 0.098 0.000 1.087 190 H CA 2.462 58.547 56.048 0.062 0.000 1.291 190 H CB -0.502 29.287 29.762 0.045 0.000 1.369 190 H HN 0.423 nan 8.280 nan 0.000 0.492 191 L N -0.441 120.769 121.223 -0.023 0.000 2.042 191 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 191 L C 2.835 179.803 176.870 0.163 0.000 1.076 191 L CA 1.243 56.093 54.840 0.016 0.000 0.749 191 L CB -0.933 41.205 42.059 0.132 0.000 0.893 191 L HN 0.545 nan 8.230 nan 0.000 0.432 192 G N -0.611 108.271 108.800 0.136 0.000 2.422 192 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 192 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 192 G C 1.170 176.207 174.900 0.228 0.000 1.146 192 G CA 0.749 45.970 45.100 0.201 0.000 0.769 192 G HN 0.297 nan 8.290 nan 0.000 0.547 193 D N -0.006 120.464 120.400 0.117 0.000 2.194 193 D HA -0.023 4.616 4.640 -0.001 0.000 0.204 193 D C 2.747 179.078 176.300 0.052 0.000 0.964 193 D CA 0.263 54.320 54.000 0.095 0.000 0.846 193 D CB -0.027 40.818 40.800 0.076 0.000 0.962 193 D HN 0.189 nan 8.370 nan 0.000 0.490 194 V N 0.858 120.756 119.914 -0.027 0.000 2.295 194 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 194 V C 2.239 178.350 176.094 0.029 0.000 1.049 194 V CA 1.448 63.716 62.300 -0.052 0.000 1.024 194 V CB -0.663 31.071 31.823 -0.149 0.000 0.648 194 V HN 0.190 nan 8.190 nan 0.000 0.447 195 Y N 1.450 121.754 120.300 0.008 0.000 2.128 195 Y HA -0.297 4.253 4.550 -0.001 0.000 0.284 195 Y C 2.658 178.604 175.900 0.077 0.000 1.154 195 Y CA 2.450 60.550 58.100 0.001 0.000 1.149 195 Y CB -0.352 38.191 38.460 0.138 0.000 0.976 195 Y HN 0.160 nan 8.280 nan 0.000 0.505 196 K N 0.002 120.430 120.400 0.046 0.000 2.032 196 K HA -0.269 4.051 4.320 -0.001 0.000 0.209 196 K C 2.094 178.706 176.600 0.021 0.000 1.048 196 K CA 2.123 58.451 56.287 0.069 0.000 0.927 196 K CB -0.230 32.408 32.500 0.229 0.000 0.712 196 K HN 0.532 nan 8.250 nan 0.000 0.441 197 Q N 0.043 119.840 119.800 -0.005 0.000 2.079 197 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 197 Q C 2.043 177.973 176.000 -0.116 0.000 0.974 197 Q CA 1.340 57.113 55.803 -0.050 0.000 0.840 197 Q CB 0.072 28.799 28.738 -0.019 0.000 0.898 197 Q HN 0.291 nan 8.270 nan 0.000 0.430 198 E N 0.502 120.627 120.200 -0.125 0.000 2.150 198 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 198 E C 1.982 178.475 176.600 -0.178 0.000 0.985 198 E CA 0.591 56.910 56.400 -0.136 0.000 0.814 198 E CB -0.098 29.529 29.700 -0.121 0.000 0.752 198 E HN 0.210 nan 8.360 nan 0.000 0.466 199 L N 0.943 122.012 121.223 -0.256 0.000 2.027 199 L HA -0.040 4.300 4.340 -0.001 0.000 0.206 199 L C 2.203 178.933 176.870 -0.233 0.000 1.074 199 L CA 2.079 56.787 54.840 -0.220 0.000 0.745 199 L CB -0.866 41.025 42.059 -0.280 0.000 0.898 199 L HN 0.013 nan 8.230 nan 0.000 0.433 200 A N -0.539 121.997 122.820 -0.472 0.000 1.883 200 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 200 A C 2.164 179.549 177.584 -0.333 0.000 1.186 200 A CA 1.949 53.513 52.037 -0.788 0.000 0.624 200 A CB -0.953 17.471 19.000 -0.960 0.000 0.822 200 A HN 0.428 nan 8.150 nan 0.000 0.444 201 L N 0.056 121.154 121.223 -0.207 0.000 2.012 201 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 201 L C 2.549 179.374 176.870 -0.076 0.000 1.073 201 L CA 1.972 56.745 54.840 -0.111 0.000 0.748 201 L CB -1.123 40.884 42.059 -0.086 0.000 0.891 201 L HN 0.398 nan 8.230 nan 0.000 0.431 202 E N -0.553 119.601 120.200 -0.078 0.000 2.051 202 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 202 E C 2.383 178.991 176.600 0.014 0.000 0.991 202 E CA 0.970 57.351 56.400 -0.031 0.000 0.799 202 E CB -0.309 29.369 29.700 -0.036 0.000 0.748 202 E HN 0.435 nan 8.360 nan 0.000 0.449 203 L N 0.668 121.886 121.223 -0.008 0.000 2.046 203 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 203 L C 2.567 179.529 176.870 0.153 0.000 1.077 203 L CA 1.491 56.381 54.840 0.084 0.000 0.747 203 L CB -0.799 41.249 42.059 -0.017 0.000 0.896 203 L HN 0.117 nan 8.230 nan 0.000 0.432 204 T N -0.660 113.912 114.554 0.030 0.000 2.746 204 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 204 T C 1.948 176.669 174.700 0.035 0.000 1.039 204 T CA 1.322 63.444 62.100 0.035 0.000 1.142 204 T CB -0.129 68.740 68.868 0.001 0.000 0.866 204 T HN 0.232 nan 8.240 nan 0.000 0.444 205 K N 0.962 121.377 120.400 0.024 0.000 2.148 205 K HA 0.046 4.365 4.320 -0.001 0.000 0.204 205 K C 2.322 178.934 176.600 0.020 0.000 1.050 205 K CA 1.065 57.360 56.287 0.014 0.000 0.942 205 K CB -0.217 32.286 32.500 0.005 0.000 0.724 205 K HN 0.311 nan 8.250 nan 0.000 0.446 206 A N -0.011 122.848 122.820 0.065 0.000 2.119 206 A HA 0.099 4.418 4.320 -0.001 0.000 0.216 206 A C 1.380 178.900 177.584 -0.106 0.000 1.152 206 A CA 1.292 53.355 52.037 0.043 0.000 0.708 206 A CB -0.209 18.918 19.000 0.212 0.000 0.805 206 A HN 0.536 nan 8.150 nan 0.000 0.460 207 G N -3.051 105.702 108.800 -0.079 0.000 2.192 207 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.193 207 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.193 207 G C -0.052 174.741 174.900 -0.180 0.000 0.999 207 G CA -0.104 44.908 45.100 -0.147 0.000 0.659 207 G HN 0.362 nan 8.290 nan 0.000 0.503 208 Y N 1.252 121.556 120.300 0.007 0.000 2.411 208 Y HA 0.454 5.004 4.550 -0.000 0.000 0.333 208 Y C 1.005 176.910 175.900 0.008 0.000 1.186 208 Y CA 0.070 58.179 58.100 0.015 0.000 1.381 208 Y CB 0.736 39.209 38.460 0.021 0.000 1.273 208 Y HN 0.200 nan 8.280 nan 0.000 0.546 209 E N 4.005 124.305 120.200 0.167 0.000 2.229 209 E HA 0.360 4.709 4.350 -0.001 0.000 0.283 209 E C -1.424 175.205 176.600 0.049 0.000 1.030 209 E CA -0.339 56.113 56.400 0.086 0.000 0.836 209 E CB 0.547 30.282 29.700 0.059 0.000 1.068 209 E HN 0.569 nan 8.360 nan 0.000 0.401 210 L N 4.160 125.379 121.223 -0.006 0.000 2.346 210 L HA 0.535 4.875 4.340 -0.001 0.000 0.274 210 L C 0.138 176.889 176.870 -0.199 0.000 1.007 210 L CA -0.893 53.877 54.840 -0.116 0.000 0.818 210 L CB 1.933 43.827 42.059 -0.274 0.000 1.284 210 L HN 0.432 nan 8.230 nan 0.000 0.424 211 R N 1.655 122.032 120.500 -0.205 0.000 2.338 211 R HA 0.429 4.768 4.340 -0.001 0.000 0.317 211 R C -1.660 174.518 176.300 -0.202 0.000 0.968 211 R CA -0.486 55.530 56.100 -0.139 0.000 0.849 211 R CB 0.982 31.231 30.300 -0.085 0.000 1.128 211 R HN 0.426 nan 8.270 nan 0.000 0.448 212 Y N 2.301 122.644 120.300 0.072 0.000 2.342 212 Y HA 0.219 4.768 4.550 -0.002 0.000 0.334 212 Y C 0.547 176.481 175.900 0.058 0.000 1.067 212 Y CA -0.611 57.542 58.100 0.088 0.000 1.128 212 Y CB 1.387 39.885 38.460 0.063 0.000 1.200 212 Y HN 0.474 nan 8.280 nan 0.000 0.464 213 N N 1.617 120.436 118.700 0.199 0.000 2.485 213 N HA 0.028 4.767 4.740 -0.001 0.000 0.243 213 N C 0.685 176.269 175.510 0.123 0.000 0.987 213 N CA 0.164 53.287 53.050 0.122 0.000 0.940 213 N CB 1.633 40.163 38.487 0.072 0.000 1.122 213 N HN 0.761 nan 8.380 nan 0.000 0.509 214 S N 3.618 119.377 115.700 0.098 0.000 2.368 214 S HA -0.187 4.282 4.470 -0.001 0.000 0.225 214 S C 2.274 176.908 174.600 0.057 0.000 1.030 214 S CA 2.219 60.462 58.200 0.072 0.000 0.999 214 S CB -0.101 63.129 63.200 0.050 0.000 0.844 214 S HN 0.743 nan 8.310 nan 0.000 0.459 215 K N 2.356 122.786 120.400 0.049 0.000 2.015 215 K HA -0.171 4.148 4.320 -0.001 0.000 0.216 215 K C 1.408 178.033 176.600 0.041 0.000 1.052 215 K CA 2.062 58.373 56.287 0.039 0.000 0.937 215 K CB -1.681 30.838 32.500 0.032 0.000 0.719 215 K HN 0.964 nan 8.250 nan 0.000 0.446 216 N N -0.787 117.942 118.700 0.049 0.000 2.214 216 N HA 0.033 4.772 4.740 -0.001 0.000 0.214 216 N C -0.038 175.514 175.510 0.070 0.000 1.132 216 N CA 0.276 53.356 53.050 0.050 0.000 0.856 216 N CB 0.516 39.027 38.487 0.040 0.000 1.020 216 N HN 0.390 nan 8.380 nan 0.000 0.509 217 N N 1.357 120.109 118.700 0.087 0.000 2.738 217 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 217 N C -0.848 174.759 175.510 0.162 0.000 1.047 217 N CA 1.226 54.345 53.050 0.116 0.000 0.707 217 N CB -1.323 37.218 38.487 0.089 0.000 0.937 217 N HN 0.667 nan 8.380 nan 0.000 0.545 218 T N -2.840 111.816 114.554 0.170 0.000 2.807 218 T HA 0.817 5.166 4.350 -0.001 0.000 0.277 218 T C -0.121 174.729 174.700 0.251 0.000 1.006 218 T CA -0.543 61.667 62.100 0.183 0.000 1.006 218 T CB 1.752 70.656 68.868 0.060 0.000 1.274 218 T HN 0.475 nan 8.240 nan 0.000 0.569 219 F N -1.256 118.681 119.950 -0.021 0.000 2.662 219 F HA 0.898 5.424 4.527 -0.001 0.000 0.312 219 F C -1.758 173.953 175.800 -0.149 0.000 1.113 219 F CA -0.934 56.957 58.000 -0.182 0.000 0.951 219 F CB 1.685 40.459 39.000 -0.376 0.000 1.344 219 F HN 0.695 nan 8.300 nan 0.000 0.462 220 D N 1.095 121.339 120.400 -0.259 0.000 2.643 220 D HA 0.347 4.986 4.640 -0.001 0.000 0.283 220 D C -0.949 175.321 176.300 -0.049 0.000 1.242 220 D CA -0.474 53.340 54.000 -0.309 0.000 0.863 220 D CB 2.358 43.019 40.800 -0.232 0.000 1.382 220 D HN 0.605 nan 8.370 nan 0.000 0.444 221 M N 1.077 120.655 119.600 -0.038 0.000 2.251 221 M HA 0.266 4.746 4.480 -0.001 0.000 0.343 221 M C 0.366 176.649 176.300 -0.028 0.000 1.245 221 M CA -0.133 55.174 55.300 0.011 0.000 1.061 221 M CB -0.192 32.420 32.600 0.021 0.000 1.723 221 M HN 0.452 nan 8.290 nan 0.000 0.449 222 A N 4.078 126.863 122.820 -0.059 0.000 2.488 222 A HA 0.238 4.557 4.320 -0.001 0.000 0.249 222 A C 0.238 177.691 177.584 -0.218 0.000 1.083 222 A CA -0.088 51.810 52.037 -0.232 0.000 0.768 222 A CB -0.270 18.538 19.000 -0.320 0.000 1.017 222 A HN 0.934 nan 8.150 nan 0.000 0.496 223 H N -1.302 117.790 119.070 0.037 0.000 2.929 223 H HA -0.128 4.427 4.556 -0.002 0.000 0.341 223 H C -0.264 175.090 175.328 0.042 0.000 1.258 223 H CA 1.608 57.679 56.048 0.039 0.000 1.185 223 H CB -2.659 27.130 29.762 0.045 0.000 1.553 223 H HN 1.905 nan 8.280 nan 0.000 0.438 224 F N -2.353 117.653 119.950 0.094 0.000 2.822 224 F HA 0.657 5.183 4.527 -0.001 0.000 0.323 224 F C 0.818 176.624 175.800 0.010 0.000 1.133 224 F CA -0.407 57.629 58.000 0.059 0.000 0.941 224 F CB -0.019 39.017 39.000 0.060 0.000 1.263 224 F HN 0.673 nan 8.300 nan 0.000 0.451 225 S N 0.000 115.699 115.700 -0.002 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 225 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 225 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517