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 2rgx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILVFLGPPG AGKGTQAKRL AKEKGFVHIS TGDILREAVQ KGTPLGKKAK DATA SEQUENCE EYMERGELVP DDLIIALIEE VFPKHGNVIF DGFPRTVKQA EALDEMLEKK DATA SEQUENCE GLKVDHVLLF EVPDEVVIER LSGRRINPET GEVYHVKYNP PPPGVKVIQR DATA SEQUENCE EDDKPEVIKK RLEVYREQTA PLIEYYKKKG ILRIIDASKP VEEVYRQVLE DATA SEQUENCE VIG 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 0.000 176.430 176.300 0.216 0.000 1.140 1 M CA 0.000 55.392 55.300 0.154 0.000 0.988 1 M CB 0.000 32.725 32.600 0.208 0.000 1.302 2 I N 5.733 126.442 120.570 0.232 0.000 2.418 2 I HA 0.517 4.686 4.170 -0.001 0.000 0.287 2 I C -0.899 175.367 176.117 0.249 0.000 1.008 2 I CA -0.436 61.019 61.300 0.257 0.000 1.104 2 I CB 1.420 39.612 38.000 0.319 0.000 1.264 2 I HN 0.664 nan 8.210 nan 0.000 0.438 3 L N 6.144 127.491 121.223 0.207 0.000 2.342 3 L HA 0.723 5.063 4.340 -0.001 0.000 0.271 3 L C -0.457 176.511 176.870 0.163 0.000 1.008 3 L CA -1.085 53.861 54.840 0.176 0.000 0.818 3 L CB 2.452 44.565 42.059 0.090 0.000 1.296 3 L HN 0.139 nan 8.230 nan 0.000 0.427 4 V N 2.101 122.141 119.914 0.209 0.000 2.487 4 V HA 0.434 4.553 4.120 -0.001 0.000 0.298 4 V C -0.757 175.593 176.094 0.428 0.000 1.028 4 V CA -0.410 62.026 62.300 0.226 0.000 0.860 4 V CB 1.752 33.620 31.823 0.075 0.000 0.991 4 V HN 0.336 nan 8.190 nan 0.000 0.427 5 F N 5.380 125.406 119.950 0.126 0.000 2.404 5 F HA 0.626 5.152 4.527 -0.002 0.000 0.354 5 F C -0.102 175.762 175.800 0.107 0.000 1.122 5 F CA -1.435 56.643 58.000 0.130 0.000 1.080 5 F CB 1.322 40.277 39.000 -0.074 0.000 1.131 5 F HN 0.212 nan 8.300 nan 0.000 0.471 6 L N 1.948 123.380 121.223 0.349 0.000 2.334 6 L HA 0.919 5.258 4.340 -0.001 0.000 0.273 6 L C 0.071 177.107 176.870 0.276 0.000 1.013 6 L CA -0.275 54.738 54.840 0.287 0.000 0.816 6 L CB 1.966 44.196 42.059 0.284 0.000 1.278 6 L HN 0.713 nan 8.230 nan 0.000 0.431 7 G N 2.408 111.338 108.800 0.215 0.000 2.340 7 G HA2 0.336 4.296 3.960 -0.001 0.000 0.300 7 G HA3 0.336 4.296 3.960 -0.001 0.000 0.300 7 G C -3.279 171.301 174.900 -0.534 0.000 1.488 7 G CA -0.819 44.286 45.100 0.009 0.000 0.878 7 G HN 0.357 nan 8.290 nan 0.000 0.618 8 P HA 0.264 nan 4.420 nan 0.000 0.269 8 P C -2.594 174.424 177.300 -0.470 0.000 1.217 8 P CA -0.839 61.586 63.100 -1.125 0.000 0.783 8 P CB -0.427 30.910 31.700 -0.604 0.000 0.898 9 P HA 0.021 nan 4.420 nan 0.000 0.264 9 P C 1.068 178.307 177.300 -0.102 0.000 1.183 9 P CA 1.516 64.538 63.100 -0.129 0.000 0.763 9 P CB -0.263 31.405 31.700 -0.052 0.000 0.807 10 G N 2.536 111.298 108.800 -0.064 0.000 2.179 10 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 10 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 10 G C 1.137 176.004 174.900 -0.054 0.000 0.977 10 G CA 0.369 45.449 45.100 -0.033 0.000 0.641 10 G HN 0.684 nan 8.290 nan 0.000 0.533 11 A N -0.141 122.624 122.820 -0.092 0.000 2.067 11 A HA 0.470 4.790 4.320 -0.001 0.000 0.219 11 A C 2.698 180.253 177.584 -0.049 0.000 1.158 11 A CA 2.340 54.340 52.037 -0.061 0.000 0.661 11 A CB -0.483 18.488 19.000 -0.050 0.000 0.801 11 A HN 2.545 nan 8.150 nan 0.000 0.452 12 G N -1.226 107.507 108.800 -0.112 0.000 2.135 12 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.183 12 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.183 12 G C 0.733 175.479 174.900 -0.256 0.000 1.004 12 G CA 0.551 45.586 45.100 -0.108 0.000 0.677 12 G HN 0.494 nan 8.290 nan 0.000 0.512 13 K N 0.109 120.245 120.400 -0.439 0.000 2.026 13 K HA -0.012 4.307 4.320 -0.001 0.000 0.208 13 K C 2.782 179.295 176.600 -0.144 0.000 1.048 13 K CA 1.446 57.409 56.287 -0.540 0.000 0.929 13 K CB -0.342 31.934 32.500 -0.372 0.000 0.713 13 K HN 0.397 nan 8.250 nan 0.000 0.439 14 G N 0.892 109.645 108.800 -0.077 0.000 2.440 14 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.218 14 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.218 14 G C 1.501 176.345 174.900 -0.092 0.000 1.154 14 G CA 1.458 46.544 45.100 -0.023 0.000 0.767 14 G HN 0.230 nan 8.290 nan 0.000 0.552 15 T N 0.978 115.487 114.554 -0.075 0.000 2.708 15 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 15 T C 2.531 177.189 174.700 -0.069 0.000 1.037 15 T CA 1.506 63.561 62.100 -0.074 0.000 1.146 15 T CB -0.185 68.650 68.868 -0.054 0.000 0.865 15 T HN 0.187 nan 8.240 nan 0.000 0.435 16 Q N 0.989 120.786 119.800 -0.006 0.000 2.050 16 Q HA 0.056 4.395 4.340 -0.001 0.000 0.202 16 Q C 2.737 178.815 176.000 0.130 0.000 0.980 16 Q CA 1.598 57.474 55.803 0.122 0.000 0.840 16 Q CB -0.945 27.944 28.738 0.251 0.000 0.898 16 Q HN 0.579 nan 8.270 nan 0.000 0.424 17 A N 1.473 124.316 122.820 0.039 0.000 1.902 17 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 17 A C 2.130 179.481 177.584 -0.388 0.000 1.181 17 A CA 1.679 53.517 52.037 -0.331 0.000 0.623 17 A CB -0.397 18.033 19.000 -0.950 0.000 0.818 17 A HN 0.269 nan 8.150 nan 0.000 0.443 18 K N -0.996 119.194 120.400 -0.350 0.000 2.147 18 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 18 K C 2.337 178.876 176.600 -0.101 0.000 1.049 18 K CA 1.341 57.526 56.287 -0.170 0.000 0.936 18 K CB -0.116 32.327 32.500 -0.096 0.000 0.722 18 K HN 0.469 nan 8.250 nan 0.000 0.446 19 R N 0.849 121.276 120.500 -0.123 0.000 2.075 19 R HA -0.049 4.291 4.340 -0.001 0.000 0.232 19 R C 2.145 178.441 176.300 -0.007 0.000 1.126 19 R CA 0.970 56.976 56.100 -0.157 0.000 0.963 19 R CB -0.124 29.921 30.300 -0.426 0.000 0.858 19 R HN 0.104 nan 8.270 nan 0.000 0.435 20 L N 0.267 121.548 121.223 0.097 0.000 2.046 20 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 20 L C 2.677 179.675 176.870 0.212 0.000 1.077 20 L CA 1.288 56.235 54.840 0.179 0.000 0.747 20 L CB -0.565 41.462 42.059 -0.054 0.000 0.896 20 L HN 0.330 nan 8.230 nan 0.000 0.432 21 A N 1.444 124.328 122.820 0.106 0.000 1.865 21 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 21 A C 2.266 179.911 177.584 0.101 0.000 1.191 21 A CA 2.426 54.539 52.037 0.128 0.000 0.623 21 A CB -0.513 18.530 19.000 0.072 0.000 0.826 21 A HN 0.536 nan 8.150 nan 0.000 0.444 22 K N -0.515 119.919 120.400 0.056 0.000 2.296 22 K HA 0.021 4.340 4.320 -0.001 0.000 0.200 22 K C 1.349 177.983 176.600 0.056 0.000 1.048 22 K CA 1.564 57.875 56.287 0.040 0.000 0.966 22 K CB -0.015 32.489 32.500 0.007 0.000 0.754 22 K HN 0.572 nan 8.250 nan 0.000 0.466 23 E N 0.488 120.743 120.200 0.091 0.000 2.340 23 E HA 0.089 4.438 4.350 -0.001 0.000 0.198 23 E C 0.821 177.506 176.600 0.142 0.000 0.961 23 E CA 0.332 56.799 56.400 0.111 0.000 0.905 23 E CB 0.480 30.262 29.700 0.136 0.000 0.884 23 E HN 0.239 nan 8.360 nan 0.000 0.491 24 K N -0.345 120.175 120.400 0.200 0.000 2.501 24 K HA 0.188 4.507 4.320 -0.001 0.000 0.204 24 K C 0.523 177.184 176.600 0.101 0.000 1.067 24 K CA 0.390 56.796 56.287 0.198 0.000 1.060 24 K CB 1.779 34.490 32.500 0.351 0.000 0.873 24 K HN 0.182 nan 8.250 nan 0.000 0.540 25 G N 1.684 110.542 108.800 0.098 0.000 2.162 25 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 25 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 25 G C 0.098 174.992 174.900 -0.010 0.000 0.976 25 G CA -0.090 45.020 45.100 0.016 0.000 0.655 25 G HN 0.233 nan 8.290 nan 0.000 0.533 26 F N -0.055 119.897 119.950 0.003 0.000 2.595 26 F HA 0.360 4.886 4.527 -0.002 0.000 0.359 26 F C 1.237 177.016 175.800 -0.035 0.000 1.147 26 F CA 0.124 58.110 58.000 -0.024 0.000 1.341 26 F CB 0.856 39.830 39.000 -0.044 0.000 1.104 26 F HN -0.026 nan 8.300 nan 0.000 0.603 27 V N 3.342 123.325 119.914 0.115 0.000 2.385 27 V HA 0.081 4.201 4.120 -0.001 0.000 0.269 27 V C 0.041 176.135 176.094 0.000 0.000 1.043 27 V CA -0.609 61.711 62.300 0.034 0.000 0.906 27 V CB 0.616 32.425 31.823 -0.024 0.000 0.995 27 V HN 0.665 nan 8.190 nan 0.000 0.467 28 H N 6.338 125.345 119.070 -0.106 0.000 2.652 28 H HA 0.400 4.955 4.556 -0.001 0.000 0.298 28 H C -1.011 174.207 175.328 -0.184 0.000 1.076 28 H CA -1.000 54.949 56.048 -0.164 0.000 1.360 28 H CB 0.877 30.571 29.762 -0.113 0.000 1.421 28 H HN 0.426 nan 8.280 nan 0.000 0.464 29 I N 5.240 125.643 120.570 -0.277 0.000 2.359 29 I HA 0.019 4.188 4.170 -0.001 0.000 0.284 29 I C 0.186 176.143 176.117 -0.266 0.000 1.018 29 I CA -0.147 60.958 61.300 -0.325 0.000 1.173 29 I CB 0.926 38.725 38.000 -0.335 0.000 1.326 29 I HN 0.457 nan 8.210 nan 0.000 0.462 30 S N 4.335 119.798 115.700 -0.396 0.000 2.520 30 S HA 0.245 4.714 4.470 -0.001 0.000 0.324 30 S C 1.368 175.905 174.600 -0.105 0.000 1.069 30 S CA -0.377 57.696 58.200 -0.211 0.000 1.121 30 S CB 0.643 63.675 63.200 -0.281 0.000 0.971 30 S HN 0.739 nan 8.310 nan 0.000 0.463 31 T N 2.926 117.472 114.554 -0.014 0.000 2.759 31 T HA -0.072 4.277 4.350 -0.001 0.000 0.269 31 T C 2.053 176.747 174.700 -0.010 0.000 1.042 31 T CA 1.507 63.596 62.100 -0.017 0.000 1.140 31 T CB -1.081 67.800 68.868 0.022 0.000 0.864 31 T HN 0.709 nan 8.240 nan 0.000 0.455 32 G N 1.767 110.574 108.800 0.011 0.000 2.446 32 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 32 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 32 G C 1.345 176.240 174.900 -0.008 0.000 1.168 32 G CA 1.067 46.175 45.100 0.013 0.000 0.771 32 G HN 0.445 nan 8.290 nan 0.000 0.551 33 D N 0.556 120.935 120.400 -0.036 0.000 2.097 33 D HA -0.070 4.569 4.640 -0.001 0.000 0.195 33 D C 2.564 178.835 176.300 -0.048 0.000 0.989 33 D CA 0.548 54.519 54.000 -0.049 0.000 0.827 33 D CB -0.252 40.491 40.800 -0.094 0.000 0.966 33 D HN 0.377 nan 8.370 nan 0.000 0.456 34 I N 0.399 120.931 120.570 -0.063 0.000 2.179 34 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 34 I C 2.392 178.491 176.117 -0.030 0.000 1.088 34 I CA 0.688 61.955 61.300 -0.054 0.000 1.357 34 I CB -0.139 37.819 38.000 -0.070 0.000 1.051 34 I HN -0.022 nan 8.210 nan 0.000 0.409 35 L N 0.190 121.402 121.223 -0.019 0.000 2.046 35 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 35 L C 2.782 179.656 176.870 0.008 0.000 1.077 35 L CA 1.363 56.203 54.840 0.001 0.000 0.747 35 L CB -0.601 41.466 42.059 0.014 0.000 0.896 35 L HN 0.223 nan 8.230 nan 0.000 0.432 36 R N 0.514 121.016 120.500 0.005 0.000 2.083 36 R HA -0.258 4.082 4.340 -0.001 0.000 0.237 36 R C 2.234 178.536 176.300 0.003 0.000 1.137 36 R CA 2.116 58.221 56.100 0.008 0.000 0.951 36 R CB -0.238 30.065 30.300 0.006 0.000 0.851 36 R HN 0.394 nan 8.270 nan 0.000 0.434 37 E N -0.204 119.992 120.200 -0.006 0.000 2.051 37 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 37 E C 1.840 178.438 176.600 -0.003 0.000 0.991 37 E CA 1.292 57.688 56.400 -0.007 0.000 0.799 37 E CB -0.180 29.511 29.700 -0.014 0.000 0.748 37 E HN 0.498 nan 8.360 nan 0.000 0.449 38 A N 0.584 123.402 122.820 -0.003 0.000 1.892 38 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 38 A C 2.441 180.029 177.584 0.007 0.000 1.188 38 A CA 1.789 53.827 52.037 0.001 0.000 0.631 38 A CB -0.900 18.102 19.000 0.002 0.000 0.822 38 A HN 0.244 nan 8.150 nan 0.000 0.447 39 V N -0.309 119.612 119.914 0.011 0.000 2.287 39 V HA -0.359 3.761 4.120 -0.001 0.000 0.248 39 V C 2.672 178.771 176.094 0.008 0.000 1.053 39 V CA 2.409 64.717 62.300 0.013 0.000 1.027 39 V CB -0.996 30.838 31.823 0.018 0.000 0.646 39 V HN 0.657 nan 8.190 nan 0.000 0.447 40 Q N -0.336 119.468 119.800 0.006 0.000 2.112 40 Q HA -0.249 4.091 4.340 -0.001 0.000 0.206 40 Q C 2.296 178.298 176.000 0.003 0.000 0.987 40 Q CA 1.772 57.578 55.803 0.005 0.000 0.858 40 Q CB -0.184 28.556 28.738 0.004 0.000 0.905 40 Q HN 0.594 nan 8.270 nan 0.000 0.420 41 K N -1.029 119.372 120.400 0.003 0.000 2.365 41 K HA 0.005 4.324 4.320 -0.001 0.000 0.199 41 K C 0.938 177.540 176.600 0.003 0.000 1.045 41 K CA 0.573 56.861 56.287 0.002 0.000 0.962 41 K CB 0.192 32.693 32.500 0.001 0.000 0.759 41 K HN 0.378 nan 8.250 nan 0.000 0.469 42 G N 2.871 111.674 108.800 0.004 0.000 2.198 42 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 42 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 42 G C 0.285 175.188 174.900 0.005 0.000 1.025 42 G CA 0.619 45.721 45.100 0.004 0.000 0.769 42 G HN 0.451 nan 8.290 nan 0.000 0.507 43 T N -2.576 111.982 114.554 0.005 0.000 2.802 43 T HA 0.479 4.828 4.350 -0.001 0.000 0.305 43 T C -0.447 174.259 174.700 0.009 0.000 1.053 43 T CA -0.516 61.587 62.100 0.005 0.000 1.058 43 T CB 1.369 70.240 68.868 0.004 0.000 0.988 43 T HN -0.037 nan 8.240 nan 0.000 0.539 44 P HA -0.118 nan 4.420 nan 0.000 0.216 44 P C 1.696 179.006 177.300 0.018 0.000 1.154 44 P CA 0.507 63.614 63.100 0.012 0.000 0.865 44 P CB -0.091 31.615 31.700 0.010 0.000 0.789 45 L N -0.326 120.905 121.223 0.015 0.000 2.012 45 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 45 L C 2.284 179.170 176.870 0.028 0.000 1.073 45 L CA 2.539 57.390 54.840 0.018 0.000 0.748 45 L CB -1.682 40.382 42.059 0.007 0.000 0.891 45 L HN -0.036 nan 8.230 nan 0.000 0.431 46 G N -0.826 107.987 108.800 0.021 0.000 2.418 46 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 46 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 46 G C 1.678 176.596 174.900 0.029 0.000 1.158 46 G CA 0.915 46.029 45.100 0.024 0.000 0.771 46 G HN 0.444 nan 8.290 nan 0.000 0.545 47 K N 0.324 120.738 120.400 0.023 0.000 2.103 47 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 47 K C 2.535 179.154 176.600 0.033 0.000 1.048 47 K CA 1.276 57.575 56.287 0.019 0.000 0.930 47 K CB -0.111 32.397 32.500 0.013 0.000 0.716 47 K HN 0.220 nan 8.250 nan 0.000 0.444 48 K N 0.023 120.457 120.400 0.057 0.000 2.103 48 K HA -0.034 4.285 4.320 -0.001 0.000 0.204 48 K C 2.067 178.782 176.600 0.192 0.000 1.052 48 K CA 1.104 57.453 56.287 0.103 0.000 0.945 48 K CB 0.052 32.605 32.500 0.089 0.000 0.722 48 K HN 0.107 nan 8.250 nan 0.000 0.443 49 A N 1.344 124.257 122.820 0.156 0.000 2.030 49 A HA -0.059 4.260 4.320 -0.001 0.000 0.215 49 A C 1.913 179.613 177.584 0.193 0.000 1.164 49 A CA 0.681 52.857 52.037 0.232 0.000 0.697 49 A CB -0.132 18.944 19.000 0.127 0.000 0.827 49 A HN 0.121 nan 8.150 nan 0.000 0.457 50 K N 0.695 121.140 120.400 0.075 0.000 2.034 50 K HA -0.296 4.023 4.320 -0.001 0.000 0.214 50 K C 2.031 178.611 176.600 -0.033 0.000 1.051 50 K CA 2.197 58.496 56.287 0.020 0.000 0.931 50 K CB -0.227 32.271 32.500 -0.004 0.000 0.715 50 K HN 0.760 nan 8.250 nan 0.000 0.446 51 E N -0.703 119.405 120.200 -0.154 0.000 2.085 51 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 51 E C 1.813 178.230 176.600 -0.305 0.000 0.994 51 E CA 1.665 57.888 56.400 -0.296 0.000 0.801 51 E CB -0.544 28.878 29.700 -0.464 0.000 0.743 51 E HN 0.486 nan 8.360 nan 0.000 0.453 52 Y N 0.516 120.823 120.300 0.011 0.000 2.184 52 Y HA 0.002 4.551 4.550 -0.001 0.000 0.290 52 Y C 2.596 178.506 175.900 0.018 0.000 1.129 52 Y CA 1.234 59.343 58.100 0.015 0.000 1.144 52 Y CB -0.349 38.121 38.460 0.017 0.000 0.995 52 Y HN -0.025 nan 8.280 nan 0.000 0.513 53 M N 0.001 119.705 119.600 0.172 0.000 2.159 53 M HA -0.224 4.256 4.480 -0.001 0.000 0.263 53 M C 1.922 178.259 176.300 0.062 0.000 1.063 53 M CA 1.675 57.039 55.300 0.107 0.000 1.110 53 M CB -0.361 32.292 32.600 0.088 0.000 1.374 53 M HN 0.296 nan 8.290 nan 0.000 0.411 54 E N 0.142 120.362 120.200 0.033 0.000 2.160 54 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 54 E C 1.693 178.303 176.600 0.016 0.000 0.991 54 E CA 1.004 57.412 56.400 0.013 0.000 0.810 54 E CB 0.033 29.726 29.700 -0.012 0.000 0.742 54 E HN 0.484 nan 8.360 nan 0.000 0.466 55 R N -1.019 119.495 120.500 0.022 0.000 2.362 55 R HA 0.132 4.471 4.340 -0.001 0.000 0.227 55 R C 0.964 177.294 176.300 0.050 0.000 0.905 55 R CA 0.470 56.586 56.100 0.027 0.000 1.067 55 R CB 0.903 31.212 30.300 0.015 0.000 1.078 55 R HN 0.184 nan 8.270 nan 0.000 0.516 56 G N 1.716 110.554 108.800 0.063 0.000 2.153 56 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.252 56 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.252 56 G C -0.158 174.795 174.900 0.088 0.000 0.994 56 G CA 0.113 45.256 45.100 0.071 0.000 0.698 56 G HN 0.244 nan 8.290 nan 0.000 0.521 57 E N -0.349 119.921 120.200 0.116 0.000 2.283 57 E HA 0.501 4.850 4.350 -0.001 0.000 0.267 57 E C 1.099 177.780 176.600 0.136 0.000 1.045 57 E CA -0.808 55.675 56.400 0.138 0.000 0.884 57 E CB 1.046 30.868 29.700 0.203 0.000 1.106 57 E HN 0.323 nan 8.360 nan 0.000 0.408 58 L N 1.458 122.727 121.223 0.075 0.000 2.453 58 L HA 0.055 4.394 4.340 -0.001 0.000 0.272 58 L C 0.267 177.056 176.870 -0.134 0.000 1.182 58 L CA -0.403 54.440 54.840 0.005 0.000 0.858 58 L CB 0.284 42.332 42.059 -0.018 0.000 1.120 58 L HN 0.149 nan 8.230 nan 0.000 0.474 59 V N 4.592 124.397 119.914 -0.182 0.000 2.655 59 V HA 0.050 4.169 4.120 -0.001 0.000 0.300 59 V C -1.784 174.064 176.094 -0.411 0.000 1.044 59 V CA -1.090 60.934 62.300 -0.460 0.000 1.095 59 V CB 0.465 32.176 31.823 -0.186 0.000 0.952 59 V HN 0.674 nan 8.190 nan 0.000 0.485 60 P HA 0.078 nan 4.420 nan 0.000 0.267 60 P C 0.411 177.621 177.300 -0.150 0.000 1.200 60 P CA -0.112 62.815 63.100 -0.288 0.000 0.772 60 P CB 0.484 32.032 31.700 -0.254 0.000 0.855 61 D N 1.390 121.736 120.400 -0.091 0.000 2.149 61 D HA -0.191 4.448 4.640 -0.001 0.000 0.198 61 D C 1.448 177.731 176.300 -0.027 0.000 0.990 61 D CA 1.406 55.382 54.000 -0.040 0.000 0.839 61 D CB -0.389 40.389 40.800 -0.036 0.000 0.948 61 D HN 0.585 nan 8.370 nan 0.000 0.460 62 D N 0.660 121.036 120.400 -0.039 0.000 2.117 62 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 62 D C 2.238 178.521 176.300 -0.029 0.000 0.987 62 D CA 0.549 54.533 54.000 -0.026 0.000 0.829 62 D CB -0.555 40.231 40.800 -0.022 0.000 0.961 62 D HN 0.164 nan 8.370 nan 0.000 0.460 63 L N 0.725 121.921 121.223 -0.045 0.000 2.056 63 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 63 L C 2.448 179.289 176.870 -0.049 0.000 1.078 63 L CA 1.136 55.951 54.840 -0.042 0.000 0.749 63 L CB -0.615 41.413 42.059 -0.052 0.000 0.901 63 L HN 0.004 nan 8.230 nan 0.000 0.433 64 I N -0.444 120.095 120.570 -0.052 0.000 2.226 64 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 64 I C 2.595 178.656 176.117 -0.093 0.000 1.100 64 I CA 1.531 62.795 61.300 -0.059 0.000 1.374 64 I CB -0.867 37.139 38.000 0.010 0.000 1.057 64 I HN 0.262 nan 8.210 nan 0.000 0.413 65 I N 1.017 121.572 120.570 -0.025 0.000 2.226 65 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 65 I C 2.768 178.857 176.117 -0.047 0.000 1.100 65 I CA 1.398 62.689 61.300 -0.014 0.000 1.374 65 I CB -0.431 37.590 38.000 0.036 0.000 1.057 65 I HN 0.123 nan 8.210 nan 0.000 0.413 66 A N 0.616 123.414 122.820 -0.037 0.000 1.902 66 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 66 A C 2.391 179.949 177.584 -0.043 0.000 1.181 66 A CA 1.264 53.284 52.037 -0.028 0.000 0.623 66 A CB -0.811 18.177 19.000 -0.020 0.000 0.818 66 A HN 0.425 nan 8.150 nan 0.000 0.443 67 L N -0.377 120.804 121.223 -0.071 0.000 2.012 67 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 67 L C 2.361 179.161 176.870 -0.116 0.000 1.073 67 L CA 1.525 56.313 54.840 -0.087 0.000 0.748 67 L CB -0.298 41.697 42.059 -0.106 0.000 0.891 67 L HN 0.318 nan 8.230 nan 0.000 0.431 68 I N 0.156 120.598 120.570 -0.214 0.000 2.226 68 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 68 I C 2.433 178.540 176.117 -0.016 0.000 1.100 68 I CA 1.340 62.477 61.300 -0.273 0.000 1.374 68 I CB -1.036 36.528 38.000 -0.727 0.000 1.057 68 I HN 0.369 nan 8.210 nan 0.000 0.413 69 E N 0.656 120.863 120.200 0.012 0.000 2.070 69 E HA -0.263 4.086 4.350 -0.001 0.000 0.197 69 E C 2.005 178.654 176.600 0.082 0.000 1.004 69 E CA 1.596 58.044 56.400 0.080 0.000 0.805 69 E CB -0.136 29.584 29.700 0.032 0.000 0.744 69 E HN 0.571 nan 8.360 nan 0.000 0.451 70 E N 0.101 120.321 120.200 0.032 0.000 2.150 70 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 70 E C 2.109 178.734 176.600 0.042 0.000 0.985 70 E CA 1.414 57.830 56.400 0.027 0.000 0.814 70 E CB 0.135 29.836 29.700 0.002 0.000 0.752 70 E HN 0.268 nan 8.360 nan 0.000 0.466 71 V N -1.834 118.102 119.914 0.036 0.000 3.621 71 V HA 0.168 4.288 4.120 -0.001 0.000 0.285 71 V C 0.583 176.719 176.094 0.071 0.000 1.346 71 V CA -0.366 61.946 62.300 0.020 0.000 1.104 71 V CB -0.823 30.975 31.823 -0.043 0.000 0.913 71 V HN 0.004 nan 8.190 nan 0.000 0.432 72 F N 3.594 123.562 119.950 0.029 0.000 2.590 72 F HA 0.323 4.849 4.527 -0.001 0.000 0.389 72 F C -1.686 174.122 175.800 0.014 0.000 1.049 72 F CA -1.545 56.507 58.000 0.086 0.000 1.199 72 F CB 0.330 39.389 39.000 0.099 0.000 1.058 72 F HN 0.155 nan 8.300 nan 0.000 0.556 73 P HA 0.033 nan 4.420 nan 0.000 0.271 73 P C -0.184 177.225 177.300 0.181 0.000 1.220 73 P CA -0.158 63.037 63.100 0.159 0.000 0.768 73 P CB 1.087 32.817 31.700 0.050 0.000 0.848 74 K N 2.224 122.609 120.400 -0.026 0.000 2.217 74 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 74 K C 0.356 176.647 176.600 -0.516 0.000 1.051 74 K CA 1.243 57.352 56.287 -0.297 0.000 0.952 74 K CB 0.102 32.341 32.500 -0.435 0.000 0.736 74 K HN 0.540 nan 8.250 nan 0.000 0.453 75 H N -1.360 117.745 119.070 0.058 0.000 2.768 75 H HA 0.522 5.078 4.556 -0.001 0.000 0.371 75 H C 0.060 175.402 175.328 0.024 0.000 1.151 75 H CA -0.272 55.796 56.048 0.032 0.000 1.165 75 H CB 1.726 31.495 29.762 0.012 0.000 1.722 75 H HN 0.273 nan 8.280 nan 0.000 0.543 76 G N 1.752 110.628 108.800 0.127 0.000 2.555 76 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.686 76 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.686 76 G C -1.008 173.884 174.900 -0.012 0.000 1.275 76 G CA -1.099 44.017 45.100 0.027 0.000 0.871 76 G HN 0.557 nan 8.290 nan 0.000 0.603 77 N N -0.827 117.794 118.700 -0.132 0.000 2.520 77 N HA 0.482 5.221 4.740 -0.001 0.000 0.273 77 N C 0.141 175.658 175.510 0.010 0.000 1.155 77 N CA -0.059 52.896 53.050 -0.158 0.000 0.967 77 N CB 1.669 39.742 38.487 -0.690 0.000 1.092 77 N HN 0.628 nan 8.380 nan 0.000 0.457 78 V N 2.805 122.774 119.914 0.091 0.000 2.680 78 V HA 0.497 4.617 4.120 -0.001 0.000 0.309 78 V C 0.235 176.247 176.094 -0.136 0.000 1.052 78 V CA -0.761 61.475 62.300 -0.106 0.000 0.908 78 V CB 1.737 33.322 31.823 -0.396 0.000 1.001 78 V HN 0.447 nan 8.190 nan 0.000 0.431 79 I N 4.097 124.492 120.570 -0.292 0.000 2.355 79 I HA 0.430 4.599 4.170 -0.001 0.000 0.288 79 I C -0.943 174.898 176.117 -0.461 0.000 0.999 79 I CA -0.132 60.908 61.300 -0.434 0.000 1.163 79 I CB 1.231 38.837 38.000 -0.655 0.000 1.316 79 I HN 0.423 nan 8.210 nan 0.000 0.454 80 F N 4.476 124.343 119.950 -0.137 0.000 2.411 80 F HA 0.271 4.797 4.527 -0.001 0.000 0.355 80 F C 0.316 176.107 175.800 -0.015 0.000 1.117 80 F CA -0.330 57.658 58.000 -0.020 0.000 1.139 80 F CB 0.817 39.889 39.000 0.120 0.000 1.120 80 F HN 0.400 nan 8.300 nan 0.000 0.493 81 D N 2.448 122.966 120.400 0.197 0.000 2.471 81 D HA 0.399 5.039 4.640 -0.001 0.000 0.245 81 D C 0.605 177.018 176.300 0.189 0.000 1.116 81 D CA -0.246 53.852 54.000 0.162 0.000 0.853 81 D CB 1.308 42.223 40.800 0.192 0.000 1.123 81 D HN 0.753 nan 8.370 nan 0.000 0.540 82 G N 3.026 111.939 108.800 0.189 0.000 2.148 82 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.254 82 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.254 82 G C -0.135 174.908 174.900 0.239 0.000 0.981 82 G CA 0.364 45.569 45.100 0.175 0.000 0.670 82 G HN 0.570 nan 8.290 nan 0.000 0.528 83 F N 0.675 120.687 119.950 0.103 0.000 2.574 83 F HA 0.661 5.188 4.527 -0.001 0.000 0.313 83 F C -2.646 173.191 175.800 0.062 0.000 1.130 83 F CA -2.491 55.543 58.000 0.056 0.000 0.936 83 F CB 1.980 40.993 39.000 0.022 0.000 1.219 83 F HN -0.073 nan 8.300 nan 0.000 0.445 84 P HA 0.310 nan 4.420 nan 0.000 0.272 84 P C -0.235 176.919 177.300 -0.245 0.000 1.223 84 P CA -0.197 62.341 63.100 -0.937 0.000 0.784 84 P CB 0.744 32.010 31.700 -0.724 0.000 0.923 85 R N -0.240 120.176 120.500 -0.139 0.000 2.419 85 R HA 0.193 4.532 4.340 -0.001 0.000 0.235 85 R C 0.523 176.770 176.300 -0.088 0.000 0.899 85 R CA 0.560 56.640 56.100 -0.033 0.000 1.048 85 R CB -0.119 30.206 30.300 0.041 0.000 1.182 85 R HN 0.620 nan 8.270 nan 0.000 0.544 86 T N -3.919 110.543 114.554 -0.153 0.000 2.896 86 T HA 0.301 4.650 4.350 -0.001 0.000 0.297 86 T C 1.240 175.765 174.700 -0.291 0.000 1.108 86 T CA -0.716 61.276 62.100 -0.180 0.000 1.004 86 T CB 2.138 70.927 68.868 -0.132 0.000 1.159 86 T HN -0.262 nan 8.240 nan 0.000 0.499 87 V N 1.497 121.222 119.914 -0.316 0.000 2.392 87 V HA -0.159 3.961 4.120 -0.001 0.000 0.249 87 V C 2.829 178.668 176.094 -0.424 0.000 1.059 87 V CA 2.416 64.421 62.300 -0.493 0.000 1.051 87 V CB -0.829 30.784 31.823 -0.349 0.000 0.658 87 V HN 1.043 nan 8.190 nan 0.000 0.455 88 K N -0.229 120.021 120.400 -0.249 0.000 2.057 88 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 88 K C 2.228 178.730 176.600 -0.164 0.000 1.049 88 K CA 1.784 57.967 56.287 -0.173 0.000 0.931 88 K CB -0.163 32.275 32.500 -0.102 0.000 0.714 88 K HN 0.550 nan 8.250 nan 0.000 0.440 89 Q N -0.131 119.568 119.800 -0.169 0.000 2.096 89 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 89 Q C 2.193 178.011 176.000 -0.304 0.000 0.982 89 Q CA 1.583 57.300 55.803 -0.142 0.000 0.850 89 Q CB -0.217 28.431 28.738 -0.150 0.000 0.901 89 Q HN 0.453 nan 8.270 nan 0.000 0.422 90 A N 1.357 123.901 122.820 -0.461 0.000 1.902 90 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 90 A C 1.859 179.259 177.584 -0.307 0.000 1.181 90 A CA 1.564 53.308 52.037 -0.488 0.000 0.623 90 A CB -0.422 18.040 19.000 -0.898 0.000 0.818 90 A HN 0.345 nan 8.150 nan 0.000 0.443 91 E N -0.278 119.717 120.200 -0.342 0.000 2.051 91 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 91 E C 2.380 178.972 176.600 -0.014 0.000 0.991 91 E CA 0.949 57.289 56.400 -0.101 0.000 0.799 91 E CB -0.330 29.310 29.700 -0.100 0.000 0.748 91 E HN 0.612 nan 8.360 nan 0.000 0.449 92 A N 1.412 124.219 122.820 -0.021 0.000 1.917 92 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 92 A C 2.199 179.838 177.584 0.091 0.000 1.182 92 A CA 1.372 53.434 52.037 0.043 0.000 0.633 92 A CB -0.630 18.411 19.000 0.068 0.000 0.819 92 A HN 0.241 nan 8.150 nan 0.000 0.448 93 L N -0.049 121.234 121.223 0.099 0.000 2.046 93 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 93 L C 1.613 178.564 176.870 0.136 0.000 1.077 93 L CA 2.539 57.461 54.840 0.136 0.000 0.747 93 L CB -0.718 41.355 42.059 0.022 0.000 0.896 93 L HN 0.318 nan 8.230 nan 0.000 0.432 94 D N -0.678 119.794 120.400 0.121 0.000 2.178 94 D HA -0.199 4.441 4.640 -0.001 0.000 0.201 94 D C 2.074 178.436 176.300 0.103 0.000 0.980 94 D CA 1.217 55.303 54.000 0.143 0.000 0.842 94 D CB 0.143 41.051 40.800 0.182 0.000 0.948 94 D HN 0.485 nan 8.370 nan 0.000 0.472 95 E N 0.253 120.502 120.200 0.081 0.000 2.046 95 E HA -0.065 4.284 4.350 -0.001 0.000 0.190 95 E C 2.137 178.762 176.600 0.042 0.000 0.982 95 E CA 0.770 57.203 56.400 0.054 0.000 0.800 95 E CB -0.222 29.503 29.700 0.041 0.000 0.756 95 E HN 0.170 nan 8.360 nan 0.000 0.449 96 M N -0.064 119.570 119.600 0.055 0.000 2.089 96 M HA -0.221 4.258 4.480 -0.001 0.000 0.257 96 M C 2.311 178.597 176.300 -0.023 0.000 1.071 96 M CA 1.658 56.971 55.300 0.022 0.000 1.096 96 M CB -0.463 32.192 32.600 0.092 0.000 1.330 96 M HN 0.183 nan 8.290 nan 0.000 0.403 97 L N -0.476 120.780 121.223 0.055 0.000 2.017 97 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 97 L C 2.633 179.518 176.870 0.025 0.000 1.073 97 L CA 1.399 56.272 54.840 0.055 0.000 0.745 97 L CB -0.788 41.370 42.059 0.165 0.000 0.894 97 L HN 0.400 nan 8.230 nan 0.000 0.432 98 E N 0.943 121.166 120.200 0.039 0.000 2.097 98 E HA -0.288 4.061 4.350 -0.001 0.000 0.196 98 E C 2.074 178.676 176.600 0.002 0.000 1.000 98 E CA 1.538 57.953 56.400 0.025 0.000 0.804 98 E CB 0.042 29.760 29.700 0.031 0.000 0.740 98 E HN 0.427 nan 8.360 nan 0.000 0.454 99 K N 0.176 120.570 120.400 -0.010 0.000 2.160 99 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 99 K C 1.979 178.556 176.600 -0.039 0.000 1.047 99 K CA 1.510 57.782 56.287 -0.025 0.000 0.930 99 K CB -0.037 32.443 32.500 -0.034 0.000 0.720 99 K HN 0.101 nan 8.250 nan 0.000 0.450 100 K N -0.384 119.982 120.400 -0.056 0.000 2.444 100 K HA 0.061 4.380 4.320 -0.001 0.000 0.193 100 K C 0.798 177.383 176.600 -0.026 0.000 1.024 100 K CA 0.514 56.763 56.287 -0.063 0.000 1.077 100 K CB 0.607 33.036 32.500 -0.119 0.000 0.833 100 K HN 0.315 nan 8.250 nan 0.000 0.517 101 G N 2.011 110.805 108.800 -0.009 0.000 2.203 101 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.263 101 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.263 101 G C 0.062 174.973 174.900 0.020 0.000 1.012 101 G CA 0.310 45.414 45.100 0.006 0.000 0.749 101 G HN 0.187 nan 8.290 nan 0.000 0.512 102 L N -0.780 120.460 121.223 0.028 0.000 2.365 102 L HA 0.807 5.146 4.340 -0.001 0.000 0.267 102 L C 0.711 177.630 176.870 0.080 0.000 1.033 102 L CA -0.900 53.977 54.840 0.061 0.000 0.802 102 L CB 1.636 43.746 42.059 0.085 0.000 1.267 102 L HN 0.408 nan 8.230 nan 0.000 0.457 103 K N -0.799 119.661 120.400 0.099 0.000 2.430 103 K HA 0.615 4.934 4.320 -0.001 0.000 0.268 103 K C -1.461 175.223 176.600 0.140 0.000 1.043 103 K CA -0.906 55.447 56.287 0.109 0.000 0.899 103 K CB 1.692 34.233 32.500 0.069 0.000 1.472 103 K HN 0.181 nan 8.250 nan 0.000 0.451 104 V N 2.480 122.477 119.914 0.138 0.000 2.455 104 V HA 0.004 4.124 4.120 -0.001 0.000 0.273 104 V C 0.463 176.577 176.094 0.034 0.000 1.045 104 V CA -0.079 62.297 62.300 0.126 0.000 0.976 104 V CB 0.933 32.825 31.823 0.116 0.000 0.993 104 V HN 0.789 nan 8.190 nan 0.000 0.475 105 D N 2.037 122.447 120.400 0.018 0.000 2.162 105 D HA 0.027 4.667 4.640 -0.001 0.000 0.205 105 D C 0.385 176.409 176.300 -0.459 0.000 0.964 105 D CA 1.270 55.164 54.000 -0.176 0.000 0.847 105 D CB 0.335 41.099 40.800 -0.060 0.000 0.988 105 D HN 0.611 nan 8.370 nan 0.000 0.480 106 H N -0.817 118.288 119.070 0.058 0.000 3.038 106 H HA 0.325 4.881 4.556 -0.000 0.000 0.362 106 H C -1.042 174.286 175.328 -0.001 0.000 1.167 106 H CA -0.488 55.576 56.048 0.027 0.000 1.197 106 H CB 2.164 31.960 29.762 0.057 0.000 1.840 106 H HN -0.276 nan 8.280 nan 0.000 0.540 107 V N 4.304 124.246 119.914 0.047 0.000 2.334 107 V HA 0.193 4.313 4.120 -0.001 0.000 0.281 107 V C -0.370 175.756 176.094 0.053 0.000 1.016 107 V CA -0.647 61.622 62.300 -0.052 0.000 0.832 107 V CB 1.299 32.877 31.823 -0.409 0.000 0.999 107 V HN 0.359 nan 8.190 nan 0.000 0.439 108 L N 6.016 127.324 121.223 0.141 0.000 2.265 108 L HA 0.471 4.810 4.340 -0.001 0.000 0.289 108 L C -0.344 176.591 176.870 0.109 0.000 1.033 108 L CA -0.164 54.689 54.840 0.021 0.000 0.814 108 L CB 1.337 43.329 42.059 -0.113 0.000 1.203 108 L HN 0.533 nan 8.230 nan 0.000 0.423 109 L N 4.624 125.859 121.223 0.020 0.000 2.268 109 L HA 0.431 4.771 4.340 -0.001 0.000 0.289 109 L C -0.778 176.099 176.870 0.012 0.000 1.064 109 L CA 0.268 55.173 54.840 0.109 0.000 0.824 109 L CB -0.109 42.009 42.059 0.098 0.000 1.202 109 L HN 0.256 nan 8.230 nan 0.000 0.433 110 F N 4.243 124.152 119.950 -0.069 0.000 2.462 110 F HA 0.286 4.812 4.527 -0.001 0.000 0.354 110 F C 0.789 176.547 175.800 -0.070 0.000 1.192 110 F CA -0.325 57.611 58.000 -0.108 0.000 1.173 110 F CB -0.073 38.840 39.000 -0.144 0.000 1.402 110 F HN 0.426 nan 8.300 nan 0.000 0.595 111 E N 3.428 123.648 120.200 0.033 0.000 2.180 111 E HA 0.338 4.687 4.350 -0.001 0.000 0.283 111 E C -0.300 176.305 176.600 0.008 0.000 1.061 111 E CA -0.178 56.240 56.400 0.030 0.000 0.861 111 E CB 1.674 31.378 29.700 0.006 0.000 1.056 111 E HN 0.372 nan 8.360 nan 0.000 0.407 112 V N 0.903 120.822 119.914 0.009 0.000 2.962 112 V HA 0.614 4.734 4.120 -0.001 0.000 0.313 112 V C -2.674 173.422 176.094 0.003 0.000 1.099 112 V CA -2.636 59.659 62.300 -0.008 0.000 0.971 112 V CB 1.633 33.441 31.823 -0.025 0.000 1.028 112 V HN 0.329 nan 8.190 nan 0.000 0.430 113 P HA 0.332 nan 4.420 nan 0.000 0.272 113 P C 0.021 177.331 177.300 0.016 0.000 1.230 113 P CA -0.100 63.009 63.100 0.015 0.000 0.788 113 P CB 0.581 32.288 31.700 0.011 0.000 0.949 114 D N 0.684 121.102 120.400 0.029 0.000 2.133 114 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 114 D C 1.504 177.821 176.300 0.028 0.000 0.997 114 D CA 1.593 55.612 54.000 0.031 0.000 0.840 114 D CB -0.287 40.537 40.800 0.040 0.000 0.947 114 D HN 0.502 nan 8.370 nan 0.000 0.452 115 E N 0.119 120.335 120.200 0.027 0.000 2.085 115 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 115 E C 2.285 178.907 176.600 0.036 0.000 0.994 115 E CA 0.596 57.015 56.400 0.032 0.000 0.801 115 E CB -0.358 29.359 29.700 0.029 0.000 0.743 115 E HN 0.158 nan 8.360 nan 0.000 0.453 116 V N 0.358 120.285 119.914 0.022 0.000 2.379 116 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 116 V C 2.246 178.352 176.094 0.020 0.000 1.044 116 V CA 1.166 63.474 62.300 0.013 0.000 1.036 116 V CB -0.474 31.337 31.823 -0.021 0.000 0.664 116 V HN 0.134 nan 8.190 nan 0.000 0.453 117 V N 0.213 120.133 119.914 0.010 0.000 2.250 117 V HA -0.340 3.780 4.120 -0.001 0.000 0.250 117 V C 2.228 178.345 176.094 0.039 0.000 1.060 117 V CA 2.636 64.942 62.300 0.009 0.000 1.030 117 V CB -0.547 31.273 31.823 -0.006 0.000 0.643 117 V HN 0.440 nan 8.190 nan 0.000 0.445 118 I N -0.432 120.166 120.570 0.046 0.000 2.179 118 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 118 I C 2.599 178.769 176.117 0.088 0.000 1.088 118 I CA 1.933 63.267 61.300 0.057 0.000 1.357 118 I CB -0.373 37.657 38.000 0.049 0.000 1.051 118 I HN 0.394 nan 8.210 nan 0.000 0.409 119 E N 0.929 121.194 120.200 0.107 0.000 2.058 119 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 119 E C 2.434 179.215 176.600 0.302 0.000 0.997 119 E CA 1.209 57.716 56.400 0.179 0.000 0.801 119 E CB 0.068 29.873 29.700 0.176 0.000 0.746 119 E HN 0.318 nan 8.360 nan 0.000 0.450 120 R N 0.066 120.695 120.500 0.216 0.000 2.073 120 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 120 R C 2.597 179.065 176.300 0.279 0.000 1.134 120 R CA 1.136 57.383 56.100 0.246 0.000 0.952 120 R CB -0.519 29.826 30.300 0.076 0.000 0.850 120 R HN 0.329 nan 8.270 nan 0.000 0.433 121 L N 0.716 122.027 121.223 0.147 0.000 2.095 121 L HA -0.104 4.235 4.340 -0.001 0.000 0.204 121 L C 2.717 179.628 176.870 0.068 0.000 1.080 121 L CA 1.298 56.194 54.840 0.095 0.000 0.759 121 L CB -0.540 41.552 42.059 0.056 0.000 0.914 121 L HN 0.259 nan 8.230 nan 0.000 0.439 122 S N -0.076 115.665 115.700 0.068 0.000 2.399 122 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 122 S C 1.839 176.421 174.600 -0.031 0.000 1.022 122 S CA 1.081 59.298 58.200 0.027 0.000 0.983 122 S CB -0.777 62.445 63.200 0.037 0.000 0.803 122 S HN 0.411 nan 8.310 nan 0.000 0.480 123 G N 0.941 109.696 108.800 -0.074 0.000 3.042 123 G HA2 0.158 4.118 3.960 -0.001 0.000 0.212 123 G HA3 0.158 4.118 3.960 -0.001 0.000 0.212 123 G C 0.426 175.044 174.900 -0.471 0.000 1.166 123 G CA -0.653 44.189 45.100 -0.429 0.000 0.767 123 G HN 0.559 nan 8.290 nan 0.000 0.546 124 R N 0.889 121.320 120.500 -0.114 0.000 2.389 124 R HA 0.374 4.713 4.340 -0.001 0.000 0.295 124 R C -0.392 175.907 176.300 -0.002 0.000 1.075 124 R CA -0.178 55.924 56.100 0.005 0.000 1.005 124 R CB 0.381 30.724 30.300 0.073 0.000 0.987 124 R HN -0.055 nan 8.270 nan 0.000 0.452 125 R N 4.841 125.372 120.500 0.050 0.000 2.744 125 R HA 0.482 4.822 4.340 -0.001 0.000 0.279 125 R C -0.849 175.537 176.300 0.143 0.000 0.977 125 R CA -0.925 55.219 56.100 0.074 0.000 0.906 125 R CB 1.767 32.102 30.300 0.059 0.000 1.197 125 R HN 0.535 nan 8.270 nan 0.000 0.463 126 I N 1.745 122.383 120.570 0.114 0.000 2.465 126 I HA 0.228 4.397 4.170 -0.001 0.000 0.291 126 I C 0.207 176.406 176.117 0.137 0.000 1.014 126 I CA -1.066 60.303 61.300 0.114 0.000 1.093 126 I CB 1.635 39.668 38.000 0.056 0.000 1.267 126 I HN 0.396 nan 8.210 nan 0.000 0.431 127 N N 8.409 127.221 118.700 0.188 0.000 2.405 127 N HA 0.175 4.914 4.740 -0.001 0.000 0.260 127 N C -1.908 173.648 175.510 0.077 0.000 1.152 127 N CA -1.612 51.525 53.050 0.145 0.000 0.948 127 N CB 1.299 39.910 38.487 0.206 0.000 1.111 127 N HN 0.260 nan 8.380 nan 0.000 0.485 128 P HA -0.020 nan 4.420 nan 0.000 0.230 128 P C 0.546 177.863 177.300 0.028 0.000 1.158 128 P CA 0.800 63.919 63.100 0.033 0.000 0.769 128 P CB 0.491 32.206 31.700 0.024 0.000 0.807 129 E N -0.816 119.404 120.200 0.034 0.000 2.230 129 E HA -0.022 4.328 4.350 -0.001 0.000 0.192 129 E C 1.409 178.024 176.600 0.025 0.000 0.987 129 E CA 1.654 58.070 56.400 0.027 0.000 0.841 129 E CB -0.220 29.498 29.700 0.030 0.000 0.783 129 E HN 0.400 nan 8.360 nan 0.000 0.481 130 T N -5.214 109.358 114.554 0.030 0.000 3.046 130 T HA 0.301 4.650 4.350 -0.001 0.000 0.270 130 T C 1.439 176.145 174.700 0.011 0.000 0.920 130 T CA 0.549 62.661 62.100 0.021 0.000 0.874 130 T CB 0.769 69.654 68.868 0.029 0.000 1.214 130 T HN 0.145 nan 8.240 nan 0.000 0.536 131 G N 1.926 110.735 108.800 0.015 0.000 2.166 131 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 131 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 131 G C -0.235 174.651 174.900 -0.022 0.000 0.986 131 G CA 0.324 45.426 45.100 0.003 0.000 0.683 131 G HN 0.728 nan 8.290 nan 0.000 0.527 132 E N -0.424 119.754 120.200 -0.037 0.000 2.414 132 E HA 0.376 4.726 4.350 -0.001 0.000 0.263 132 E C 0.300 176.753 176.600 -0.244 0.000 1.000 132 E CA -0.179 56.127 56.400 -0.158 0.000 0.914 132 E CB 1.398 30.983 29.700 -0.192 0.000 0.948 132 E HN 0.129 nan 8.360 nan 0.000 0.444 133 V N 4.308 124.027 119.914 -0.325 0.000 2.427 133 V HA 0.296 4.415 4.120 -0.001 0.000 0.286 133 V C -0.750 175.123 176.094 -0.368 0.000 1.034 133 V CA -0.434 61.737 62.300 -0.214 0.000 0.893 133 V CB 0.250 32.020 31.823 -0.089 0.000 0.982 133 V HN 0.566 nan 8.190 nan 0.000 0.452 134 Y N 2.388 122.716 120.300 0.047 0.000 2.633 134 Y HA 0.613 5.163 4.550 -0.001 0.000 0.339 134 Y C 0.014 175.980 175.900 0.110 0.000 1.045 134 Y CA -0.872 57.267 58.100 0.064 0.000 1.098 134 Y CB 2.026 40.505 38.460 0.031 0.000 1.296 134 Y HN 0.578 nan 8.280 nan 0.000 0.494 135 H N 1.050 120.259 119.070 0.232 0.000 2.782 135 H HA 0.225 4.780 4.556 -0.001 0.000 0.347 135 H C 0.575 175.955 175.328 0.086 0.000 1.038 135 H CA -0.414 55.724 56.048 0.150 0.000 1.255 135 H CB 2.260 32.135 29.762 0.189 0.000 1.623 135 H HN 0.679 nan 8.280 nan 0.000 0.525 136 V N 3.064 122.801 119.914 -0.296 0.000 2.370 136 V HA -0.234 3.885 4.120 -0.001 0.000 0.252 136 V C 2.090 178.156 176.094 -0.048 0.000 1.068 136 V CA 2.305 64.512 62.300 -0.156 0.000 1.061 136 V CB -0.416 31.279 31.823 -0.213 0.000 0.656 136 V HN 0.624 nan 8.190 nan 0.000 0.455 137 K N -1.008 119.427 120.400 0.058 0.000 2.121 137 K HA 0.041 4.361 4.320 -0.001 0.000 0.203 137 K C 2.146 178.674 176.600 -0.121 0.000 1.041 137 K CA 1.037 57.252 56.287 -0.119 0.000 0.969 137 K CB -0.157 32.081 32.500 -0.437 0.000 0.799 137 K HN 0.547 nan 8.250 nan 0.000 0.456 138 Y N -0.221 120.236 120.300 0.262 0.000 2.475 138 Y HA 0.059 4.609 4.550 -0.001 0.000 0.289 138 Y C 0.698 176.655 175.900 0.094 0.000 1.121 138 Y CA 0.183 58.320 58.100 0.061 0.000 1.257 138 Y CB 0.463 38.837 38.460 -0.143 0.000 1.026 138 Y HN 0.137 nan 8.280 nan 0.000 0.555 139 N N -0.168 118.702 118.700 0.284 0.000 2.679 139 N HA 0.142 4.882 4.740 -0.001 0.000 0.240 139 N C -3.312 172.364 175.510 0.275 0.000 1.537 139 N CA -1.902 51.297 53.050 0.248 0.000 0.793 139 N CB 0.651 39.279 38.487 0.235 0.000 1.391 139 N HN -0.201 nan 8.380 nan 0.000 0.524 140 P HA 0.248 nan 4.420 nan 0.000 0.269 140 P C -2.662 174.538 177.300 -0.167 0.000 1.215 140 P CA -0.820 62.289 63.100 0.015 0.000 0.780 140 P CB -0.061 31.622 31.700 -0.029 0.000 0.898 141 P HA 0.133 nan 4.420 nan 0.000 0.268 141 P C -2.165 174.884 177.300 -0.418 0.000 1.205 141 P CA -1.056 61.448 63.100 -0.994 0.000 0.771 141 P CB -1.106 30.118 31.700 -0.793 0.000 0.858 142 P HA 0.196 nan 4.420 nan 0.000 0.270 142 P C -2.457 174.770 177.300 -0.122 0.000 1.223 142 P CA -1.416 61.603 63.100 -0.135 0.000 0.785 142 P CB -1.234 30.427 31.700 -0.065 0.000 0.923 143 P HA 0.038 nan 4.420 nan 0.000 0.263 143 P C 1.088 178.353 177.300 -0.058 0.000 1.175 143 P CA 1.642 64.705 63.100 -0.063 0.000 0.761 143 P CB -0.241 31.435 31.700 -0.041 0.000 0.794 144 G N 1.136 109.902 108.800 -0.056 0.000 2.234 144 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.235 144 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.235 144 G C 0.037 174.909 174.900 -0.048 0.000 0.997 144 G CA -0.147 44.927 45.100 -0.043 0.000 0.623 144 G HN 0.547 nan 8.290 nan 0.000 0.514 145 V N 2.362 122.231 119.914 -0.074 0.000 2.389 145 V HA 0.397 4.516 4.120 -0.001 0.000 0.264 145 V C 0.841 176.886 176.094 -0.082 0.000 1.049 145 V CA -0.282 61.972 62.300 -0.077 0.000 0.932 145 V CB 1.358 33.107 31.823 -0.123 0.000 1.011 145 V HN 0.381 nan 8.190 nan 0.000 0.475 146 K N 4.225 124.600 120.400 -0.042 0.000 2.298 146 K HA 0.524 4.844 4.320 -0.001 0.000 0.280 146 K C -0.474 176.118 176.600 -0.015 0.000 1.032 146 K CA -0.266 56.002 56.287 -0.031 0.000 0.958 146 K CB 1.089 33.580 32.500 -0.015 0.000 0.978 146 K HN 0.652 nan 8.250 nan 0.000 0.472 147 V N 2.376 122.280 119.914 -0.017 0.000 3.040 147 V HA 0.682 4.801 4.120 -0.001 0.000 0.312 147 V C -0.435 175.664 176.094 0.008 0.000 1.115 147 V CA -1.076 61.230 62.300 0.011 0.000 0.998 147 V CB 1.457 33.285 31.823 0.008 0.000 1.042 147 V HN 0.793 nan 8.190 nan 0.000 0.433 148 I N -0.558 120.026 120.570 0.022 0.000 3.002 148 I HA 0.724 4.893 4.170 -0.001 0.000 0.310 148 I C -0.621 175.505 176.117 0.015 0.000 1.087 148 I CA -0.908 60.400 61.300 0.013 0.000 1.017 148 I CB 2.225 40.233 38.000 0.014 0.000 1.226 148 I HN 0.881 nan 8.210 nan 0.000 0.443 149 Q N 2.758 122.561 119.800 0.006 0.000 2.271 149 Q HA 0.429 4.768 4.340 -0.001 0.000 0.258 149 Q C -0.717 175.289 176.000 0.010 0.000 0.936 149 Q CA -0.741 55.065 55.803 0.005 0.000 0.909 149 Q CB 1.479 30.214 28.738 -0.005 0.000 1.253 149 Q HN 0.616 nan 8.270 nan 0.000 0.440 150 R N 2.338 122.846 120.500 0.015 0.000 2.623 150 R HA -0.070 4.269 4.340 -0.001 0.000 0.271 150 R C 0.554 176.863 176.300 0.014 0.000 1.043 150 R CA 0.409 56.519 56.100 0.016 0.000 1.083 150 R CB 0.516 30.828 30.300 0.020 0.000 0.974 150 R HN 0.781 nan 8.270 nan 0.000 0.436 151 E N 1.067 121.275 120.200 0.013 0.000 2.150 151 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 151 E C 0.950 177.559 176.600 0.015 0.000 0.985 151 E CA 1.415 57.822 56.400 0.011 0.000 0.814 151 E CB 0.084 29.790 29.700 0.010 0.000 0.752 151 E HN 0.632 nan 8.360 nan 0.000 0.466 152 D N 0.245 120.656 120.400 0.019 0.000 2.349 152 D HA -0.102 4.538 4.640 -0.001 0.000 0.224 152 D C 0.320 176.635 176.300 0.025 0.000 1.029 152 D CA 0.433 54.447 54.000 0.024 0.000 0.879 152 D CB 0.036 40.853 40.800 0.029 0.000 0.906 152 D HN -0.015 nan 8.370 nan 0.000 0.528 153 D N 0.578 120.991 120.400 0.022 0.000 2.325 153 D HA 0.076 4.716 4.640 -0.001 0.000 0.225 153 D C 0.083 176.394 176.300 0.019 0.000 1.096 153 D CA -0.021 53.993 54.000 0.023 0.000 0.844 153 D CB 0.249 41.062 40.800 0.022 0.000 0.925 153 D HN 0.290 nan 8.370 nan 0.000 0.513 154 K N 0.873 121.283 120.400 0.017 0.000 2.237 154 K HA 0.123 4.442 4.320 -0.001 0.000 0.270 154 K C -1.527 175.084 176.600 0.019 0.000 1.015 154 K CA -1.423 54.873 56.287 0.015 0.000 0.949 154 K CB 0.966 33.473 32.500 0.012 0.000 0.976 154 K HN -0.224 nan 8.250 nan 0.000 0.472 155 P HA -0.207 nan 4.420 nan 0.000 0.216 155 P C 0.219 177.532 177.300 0.023 0.000 1.150 155 P CA 1.405 64.518 63.100 0.021 0.000 0.843 155 P CB 0.288 31.999 31.700 0.018 0.000 0.787 156 E N -1.077 119.135 120.200 0.020 0.000 2.107 156 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 156 E C 1.963 178.579 176.600 0.026 0.000 0.982 156 E CA 0.789 57.202 56.400 0.021 0.000 0.809 156 E CB -1.005 28.705 29.700 0.017 0.000 0.756 156 E HN 0.063 nan 8.360 nan 0.000 0.459 157 V N 0.822 120.751 119.914 0.026 0.000 2.379 157 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 157 V C 2.161 178.277 176.094 0.036 0.000 1.044 157 V CA 1.223 63.541 62.300 0.031 0.000 1.036 157 V CB -0.448 31.392 31.823 0.028 0.000 0.664 157 V HN 0.225 nan 8.190 nan 0.000 0.453 158 I N -0.009 120.582 120.570 0.034 0.000 2.145 158 I HA -0.346 3.824 4.170 -0.001 0.000 0.244 158 I C 2.613 178.755 176.117 0.041 0.000 1.075 158 I CA 1.915 63.237 61.300 0.036 0.000 1.332 158 I CB -0.431 37.589 38.000 0.034 0.000 1.033 158 I HN 0.285 nan 8.210 nan 0.000 0.410 159 K N 0.397 120.820 120.400 0.039 0.000 2.026 159 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 159 K C 2.185 178.814 176.600 0.048 0.000 1.048 159 K CA 1.343 57.654 56.287 0.041 0.000 0.929 159 K CB -0.156 32.365 32.500 0.035 0.000 0.713 159 K HN 0.007 nan 8.250 nan 0.000 0.439 160 K N 1.556 121.983 120.400 0.046 0.000 2.057 160 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 160 K C 1.916 178.556 176.600 0.066 0.000 1.049 160 K CA 1.421 57.739 56.287 0.052 0.000 0.931 160 K CB -0.059 32.469 32.500 0.047 0.000 0.714 160 K HN 0.008 nan 8.250 nan 0.000 0.440 161 R N -0.043 120.497 120.500 0.067 0.000 2.081 161 R HA -0.093 4.247 4.340 -0.001 0.000 0.235 161 R C 2.405 178.772 176.300 0.112 0.000 1.131 161 R CA 1.531 57.680 56.100 0.083 0.000 0.960 161 R CB -0.504 29.835 30.300 0.066 0.000 0.856 161 R HN 0.260 nan 8.270 nan 0.000 0.436 162 L N 0.834 122.113 121.223 0.094 0.000 2.046 162 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 162 L C 2.649 179.613 176.870 0.157 0.000 1.077 162 L CA 1.449 56.362 54.840 0.122 0.000 0.747 162 L CB -0.340 41.768 42.059 0.081 0.000 0.896 162 L HN 0.308 nan 8.230 nan 0.000 0.432 163 E N -0.324 119.938 120.200 0.103 0.000 2.023 163 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 163 E C 2.119 178.764 176.600 0.075 0.000 1.003 163 E CA 2.148 58.596 56.400 0.080 0.000 0.809 163 E CB -0.047 29.686 29.700 0.056 0.000 0.755 163 E HN 0.297 nan 8.360 nan 0.000 0.449 164 V N 0.684 120.645 119.914 0.080 0.000 2.324 164 V HA -0.279 3.841 4.120 -0.001 0.000 0.250 164 V C 2.233 178.366 176.094 0.064 0.000 1.060 164 V CA 2.216 64.554 62.300 0.063 0.000 1.042 164 V CB -0.830 31.037 31.823 0.073 0.000 0.650 164 V HN 0.436 nan 8.190 nan 0.000 0.450 165 Y N 1.202 121.518 120.300 0.026 0.000 2.114 165 Y HA -0.218 4.332 4.550 -0.001 0.000 0.284 165 Y C 2.760 178.675 175.900 0.025 0.000 1.143 165 Y CA 1.744 59.860 58.100 0.028 0.000 1.135 165 Y CB -0.212 38.268 38.460 0.034 0.000 0.980 165 Y HN 0.031 nan 8.280 nan 0.000 0.499 166 R N 0.859 121.368 120.500 0.014 0.000 2.081 166 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 166 R C 2.058 178.273 176.300 -0.141 0.000 1.131 166 R CA 1.889 57.952 56.100 -0.062 0.000 0.960 166 R CB -0.739 29.609 30.300 0.081 0.000 0.856 166 R HN 0.603 nan 8.270 nan 0.000 0.436 167 E N 0.482 120.631 120.200 -0.085 0.000 2.031 167 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 167 E C 2.061 178.590 176.600 -0.118 0.000 0.994 167 E CA 0.857 57.211 56.400 -0.077 0.000 0.800 167 E CB -0.001 29.678 29.700 -0.035 0.000 0.752 167 E HN 0.250 nan 8.360 nan 0.000 0.447 168 Q N -0.051 119.662 119.800 -0.145 0.000 2.311 168 Q HA -0.024 4.315 4.340 -0.001 0.000 0.203 168 Q C 2.054 177.932 176.000 -0.203 0.000 0.954 168 Q CA 1.059 56.775 55.803 -0.145 0.000 0.885 168 Q CB 0.060 28.736 28.738 -0.103 0.000 0.963 168 Q HN 0.272 nan 8.270 nan 0.000 0.471 169 T N 0.999 115.341 114.554 -0.354 0.000 2.985 169 T HA 0.059 4.409 4.350 -0.001 0.000 0.266 169 T C 1.918 176.505 174.700 -0.189 0.000 1.076 169 T CA 0.770 62.660 62.100 -0.350 0.000 1.135 169 T CB -0.048 68.366 68.868 -0.756 0.000 0.890 169 T HN 0.334 nan 8.240 nan 0.000 0.480 170 A N 3.035 125.754 122.820 -0.169 0.000 1.869 170 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 170 A C 0.439 177.993 177.584 -0.050 0.000 1.203 170 A CA 1.692 53.679 52.037 -0.084 0.000 0.638 170 A CB -1.709 17.250 19.000 -0.068 0.000 0.831 170 A HN 0.413 nan 8.150 nan 0.000 0.450 171 P HA -0.118 nan 4.420 nan 0.000 0.220 171 P C 1.706 178.983 177.300 -0.039 0.000 1.148 171 P CA 0.845 63.918 63.100 -0.044 0.000 0.803 171 P CB -0.127 31.535 31.700 -0.064 0.000 0.782 172 L N -0.745 120.435 121.223 -0.071 0.000 2.068 172 L HA -0.086 4.253 4.340 -0.001 0.000 0.204 172 L C 2.445 179.346 176.870 0.053 0.000 1.076 172 L CA 1.122 55.911 54.840 -0.085 0.000 0.753 172 L CB -0.565 41.440 42.059 -0.090 0.000 0.910 172 L HN -0.161 nan 8.230 nan 0.000 0.439 173 I N 0.213 120.831 120.570 0.081 0.000 2.087 173 I HA -0.325 3.844 4.170 -0.001 0.000 0.240 173 I C 2.548 178.737 176.117 0.121 0.000 1.054 173 I CA 1.427 62.807 61.300 0.134 0.000 1.311 173 I CB -1.440 36.607 38.000 0.078 0.000 1.024 173 I HN 0.272 nan 8.210 nan 0.000 0.402 174 E N 0.269 120.509 120.200 0.066 0.000 2.049 174 E HA -0.272 4.077 4.350 -0.001 0.000 0.198 174 E C 2.151 178.784 176.600 0.054 0.000 1.007 174 E CA 1.384 57.813 56.400 0.048 0.000 0.809 174 E CB -0.883 28.832 29.700 0.026 0.000 0.749 174 E HN 0.553 nan 8.360 nan 0.000 0.450 175 Y N -0.418 119.821 120.300 -0.102 0.000 2.102 175 Y HA -0.327 4.223 4.550 0.001 0.000 0.280 175 Y C 1.911 177.725 175.900 -0.145 0.000 1.178 175 Y CA 1.955 59.941 58.100 -0.191 0.000 1.146 175 Y CB -0.324 37.911 38.460 -0.375 0.000 0.968 175 Y HN 0.123 nan 8.280 nan 0.000 0.504 176 Y N -0.271 120.098 120.300 0.115 0.000 2.448 176 Y HA 0.025 4.574 4.550 -0.002 0.000 0.289 176 Y C 2.399 178.292 175.900 -0.012 0.000 1.114 176 Y CA 0.694 58.817 58.100 0.038 0.000 1.235 176 Y CB -0.451 38.084 38.460 0.124 0.000 1.045 176 Y HN 0.017 nan 8.280 nan 0.000 0.554 177 K N 0.657 121.148 120.400 0.153 0.000 2.032 177 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 177 K C 1.930 178.543 176.600 0.021 0.000 1.048 177 K CA 1.569 57.901 56.287 0.075 0.000 0.927 177 K CB -0.075 32.459 32.500 0.057 0.000 0.712 177 K HN 0.217 nan 8.250 nan 0.000 0.441 178 K N 0.602 120.988 120.400 -0.023 0.000 2.127 178 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 178 K C 1.764 178.318 176.600 -0.075 0.000 1.047 178 K CA 1.632 57.877 56.287 -0.070 0.000 0.927 178 K CB 0.020 32.440 32.500 -0.134 0.000 0.716 178 K HN 0.128 nan 8.250 nan 0.000 0.450 179 K N -0.884 119.474 120.400 -0.070 0.000 2.418 179 K HA 0.039 4.358 4.320 -0.001 0.000 0.195 179 K C 0.963 177.561 176.600 -0.004 0.000 1.035 179 K CA 0.645 56.905 56.287 -0.045 0.000 1.003 179 K CB 0.548 33.038 32.500 -0.018 0.000 0.793 179 K HN 0.351 nan 8.250 nan 0.000 0.494 180 G N 2.658 111.466 108.800 0.013 0.000 2.153 180 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 180 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 180 G C 0.632 175.547 174.900 0.025 0.000 0.994 180 G CA 0.632 45.742 45.100 0.017 0.000 0.698 180 G HN 0.527 nan 8.290 nan 0.000 0.521 181 I N -2.439 118.153 120.570 0.037 0.000 4.082 181 I HA 0.602 4.771 4.170 -0.001 0.000 0.337 181 I C 0.842 176.986 176.117 0.045 0.000 1.352 181 I CA -0.581 60.731 61.300 0.020 0.000 1.097 181 I CB 0.295 38.276 38.000 -0.031 0.000 1.048 181 I HN 0.115 nan 8.210 nan 0.000 0.393 182 L N 3.701 124.957 121.223 0.055 0.000 2.349 182 L HA 0.452 4.792 4.340 -0.001 0.000 0.275 182 L C -0.347 176.548 176.870 0.041 0.000 1.115 182 L CA 0.069 54.939 54.840 0.051 0.000 0.820 182 L CB 0.310 42.424 42.059 0.092 0.000 1.135 182 L HN 0.204 nan 8.230 nan 0.000 0.445 183 R N 6.529 127.038 120.500 0.016 0.000 2.513 183 R HA 0.489 4.828 4.340 -0.001 0.000 0.301 183 R C -1.005 175.251 176.300 -0.073 0.000 0.968 183 R CA -0.713 55.370 56.100 -0.029 0.000 0.872 183 R CB 1.131 31.396 30.300 -0.058 0.000 1.177 183 R HN 0.610 nan 8.270 nan 0.000 0.444 184 I N 4.758 125.283 120.570 -0.075 0.000 2.474 184 I HA 0.352 4.521 4.170 -0.001 0.000 0.287 184 I C 0.880 176.888 176.117 -0.182 0.000 1.048 184 I CA -0.523 60.717 61.300 -0.100 0.000 1.383 184 I CB 0.765 38.731 38.000 -0.058 0.000 1.412 184 I HN 0.479 nan 8.210 nan 0.000 0.531 185 I N 1.325 121.733 120.570 -0.269 0.000 2.689 185 I HA 0.422 4.591 4.170 -0.001 0.000 0.299 185 I C -0.740 175.227 176.117 -0.251 0.000 1.059 185 I CA -0.819 60.287 61.300 -0.323 0.000 1.055 185 I CB 2.253 39.931 38.000 -0.537 0.000 1.243 185 I HN 0.380 nan 8.210 nan 0.000 0.425 186 D N 4.564 124.851 120.400 -0.188 0.000 2.383 186 D HA 0.345 4.985 4.640 -0.001 0.000 0.245 186 D C 0.816 177.035 176.300 -0.135 0.000 1.263 186 D CA -0.014 53.908 54.000 -0.130 0.000 0.936 186 D CB 1.414 42.155 40.800 -0.099 0.000 1.053 186 D HN 0.712 nan 8.370 nan 0.000 0.507 187 A N 2.772 125.528 122.820 -0.107 0.000 2.278 187 A HA -0.011 4.308 4.320 -0.001 0.000 0.212 187 A C 1.880 179.432 177.584 -0.053 0.000 1.213 187 A CA 0.495 52.503 52.037 -0.049 0.000 0.840 187 A CB -0.193 18.866 19.000 0.099 0.000 0.866 187 A HN 0.499 nan 8.150 nan 0.000 0.489 188 S N -0.296 115.361 115.700 -0.072 0.000 2.527 188 S HA 0.069 4.539 4.470 -0.001 0.000 0.222 188 S C 0.819 175.349 174.600 -0.117 0.000 0.985 188 S CA 0.004 58.151 58.200 -0.089 0.000 0.921 188 S CB -0.152 63.007 63.200 -0.067 0.000 0.772 188 S HN 0.525 nan 8.310 nan 0.000 0.529 189 K N 2.053 122.392 120.400 -0.102 0.000 2.149 189 K HA 0.332 4.651 4.320 -0.001 0.000 0.245 189 K C -2.595 173.932 176.600 -0.122 0.000 1.024 189 K CA -1.886 54.340 56.287 -0.101 0.000 0.899 189 K CB -0.317 32.134 32.500 -0.081 0.000 1.038 189 K HN 0.111 nan 8.250 nan 0.000 0.496 190 P HA -0.088 nan 4.420 nan 0.000 0.269 190 P C 0.819 178.079 177.300 -0.067 0.000 1.217 190 P CA -0.123 62.913 63.100 -0.106 0.000 0.783 190 P CB 0.417 32.082 31.700 -0.058 0.000 0.898 191 V N 0.738 120.618 119.914 -0.056 0.000 2.380 191 V HA -0.249 3.870 4.120 -0.001 0.000 0.251 191 V C 2.251 178.356 176.094 0.019 0.000 1.063 191 V CA 2.105 64.391 62.300 -0.023 0.000 1.055 191 V CB -0.962 30.844 31.823 -0.029 0.000 0.657 191 V HN 0.591 nan 8.190 nan 0.000 0.455 192 E N 0.019 120.230 120.200 0.018 0.000 2.072 192 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 192 E C 2.146 178.785 176.600 0.064 0.000 0.985 192 E CA 1.166 57.601 56.400 0.059 0.000 0.801 192 E CB -0.243 29.479 29.700 0.038 0.000 0.750 192 E HN 0.578 nan 8.360 nan 0.000 0.452 193 E N -0.370 119.838 120.200 0.012 0.000 2.110 193 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 193 E C 1.869 178.450 176.600 -0.032 0.000 0.988 193 E CA 0.956 57.347 56.400 -0.015 0.000 0.804 193 E CB -0.196 29.482 29.700 -0.037 0.000 0.745 193 E HN 0.147 nan 8.360 nan 0.000 0.458 194 V N 0.309 120.212 119.914 -0.019 0.000 2.307 194 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 194 V C 2.105 178.196 176.094 -0.005 0.000 1.045 194 V CA 1.894 64.167 62.300 -0.045 0.000 1.024 194 V CB -0.802 31.017 31.823 -0.007 0.000 0.651 194 V HN 0.348 nan 8.190 nan 0.000 0.449 195 Y N 1.407 121.666 120.300 -0.068 0.000 2.207 195 Y HA -0.261 4.289 4.550 -0.001 0.000 0.287 195 Y C 2.577 178.433 175.900 -0.074 0.000 1.156 195 Y CA 1.814 59.880 58.100 -0.056 0.000 1.182 195 Y CB -0.229 38.214 38.460 -0.028 0.000 0.979 195 Y HN 0.098 nan 8.280 nan 0.000 0.521 196 R N 0.200 120.649 120.500 -0.085 0.000 2.066 196 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 196 R C 2.373 178.553 176.300 -0.199 0.000 1.131 196 R CA 1.816 57.815 56.100 -0.167 0.000 0.955 196 R CB -0.605 29.650 30.300 -0.075 0.000 0.851 196 R HN 0.485 nan 8.270 nan 0.000 0.432 197 Q N -0.305 119.387 119.800 -0.179 0.000 2.077 197 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 197 Q C 2.037 177.876 176.000 -0.269 0.000 0.989 197 Q CA 1.894 57.569 55.803 -0.213 0.000 0.853 197 Q CB -0.332 28.267 28.738 -0.232 0.000 0.907 197 Q HN 0.141 nan 8.270 nan 0.000 0.418 198 V N 1.394 121.125 119.914 -0.304 0.000 2.231 198 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 198 V C 2.271 178.194 176.094 -0.286 0.000 1.054 198 V CA 1.879 63.991 62.300 -0.312 0.000 1.015 198 V CB -0.669 31.015 31.823 -0.232 0.000 0.638 198 V HN 0.366 nan 8.190 nan 0.000 0.444 199 L N -0.301 120.708 121.223 -0.357 0.000 2.083 199 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 199 L C 2.619 179.363 176.870 -0.210 0.000 1.083 199 L CA 2.044 56.700 54.840 -0.307 0.000 0.752 199 L CB -0.557 41.266 42.059 -0.393 0.000 0.899 199 L HN 0.496 nan 8.230 nan 0.000 0.433 200 E N 0.320 120.399 120.200 -0.203 0.000 2.051 200 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 200 E C 2.175 178.675 176.600 -0.167 0.000 0.991 200 E CA 1.925 58.231 56.400 -0.156 0.000 0.799 200 E CB 0.070 29.685 29.700 -0.142 0.000 0.748 200 E HN 0.393 nan 8.360 nan 0.000 0.449 201 V N 0.492 120.279 119.914 -0.213 0.000 2.407 201 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 201 V C 2.382 178.243 176.094 -0.389 0.000 1.055 201 V CA 1.818 63.962 62.300 -0.260 0.000 1.049 201 V CB -1.015 30.647 31.823 -0.268 0.000 0.662 201 V HN 0.518 nan 8.190 nan 0.000 0.455 202 I N -0.708 119.668 120.570 -0.324 0.000 3.603 202 I HA 0.527 4.696 4.170 -0.001 0.000 0.297 202 I C 1.201 177.254 176.117 -0.106 0.000 1.269 202 I CA 0.545 61.661 61.300 -0.308 0.000 1.361 202 I CB -0.514 37.407 38.000 -0.131 0.000 1.063 202 I HN 0.277 nan 8.210 nan 0.000 0.448 203 G N 0.000 108.744 108.800 -0.093 0.000 5.446 203 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 203 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 203 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 203 G HN 0.000 nan 8.290 nan 0.000 0.925