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 1rtz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRGXXXXXXG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.432 174.700 -0.447 0.000 1.109 1 T CA 0.000 61.913 62.100 -0.311 0.000 1.349 1 T CB 0.000 68.616 68.868 -0.421 0.000 0.612 2 V N 2.417 122.072 119.914 -0.431 0.000 2.385 2 V HA 0.701 4.821 4.120 0.000 0.000 0.269 2 V C 0.560 176.282 176.094 -0.619 0.000 1.043 2 V CA -0.416 61.583 62.300 -0.502 0.000 0.906 2 V CB 0.773 32.332 31.823 -0.440 0.000 0.995 2 V HN 1.099 nan 8.190 nan 0.000 0.467 3 A N 5.200 127.656 122.820 -0.606 0.000 2.312 3 A HA 0.806 5.126 4.320 0.000 0.000 0.326 3 A C -1.208 176.114 177.584 -0.436 0.000 1.172 3 A CA -0.433 51.355 52.037 -0.416 0.000 0.821 3 A CB 0.601 19.482 19.000 -0.197 0.000 1.166 3 A HN 0.703 nan 8.150 nan 0.000 0.493 4 Y N 1.451 121.727 120.300 -0.039 0.000 2.328 4 Y HA 0.552 5.103 4.550 0.001 0.000 0.337 4 Y C -0.018 175.893 175.900 0.018 0.000 0.966 4 Y CA -0.268 57.819 58.100 -0.022 0.000 1.136 4 Y CB 1.414 39.848 38.460 -0.043 0.000 1.170 4 Y HN 0.465 nan 8.280 nan 0.000 0.470 5 I N 3.175 123.832 120.570 0.145 0.000 2.433 5 I HA 0.633 4.803 4.170 0.000 0.000 0.292 5 I C -0.206 175.967 176.117 0.093 0.000 1.001 5 I CA -1.051 60.313 61.300 0.107 0.000 1.119 5 I CB 1.731 39.777 38.000 0.078 0.000 1.289 5 I HN 0.648 nan 8.210 nan 0.000 0.438 6 A N 7.055 129.915 122.820 0.066 0.000 2.327 6 A HA 0.723 5.043 4.320 0.000 0.000 0.283 6 A C -0.679 176.935 177.584 0.050 0.000 1.127 6 A CA -0.318 51.749 52.037 0.050 0.000 0.810 6 A CB 0.759 19.761 19.000 0.004 0.000 1.066 6 A HN 0.754 nan 8.150 nan 0.000 0.492 7 I N 1.626 122.220 120.570 0.041 0.000 2.465 7 I HA 0.733 4.903 4.170 0.000 0.000 0.291 7 I C 0.116 176.222 176.117 -0.017 0.000 1.014 7 I CA -0.186 61.112 61.300 -0.003 0.000 1.093 7 I CB 1.886 39.853 38.000 -0.055 0.000 1.267 7 I HN 0.695 nan 8.210 nan 0.000 0.431 8 G N 3.881 112.669 108.800 -0.020 0.000 2.612 8 G HA2 0.638 4.598 3.960 0.000 0.000 0.298 8 G HA3 0.638 4.598 3.960 0.000 0.000 0.298 8 G C -1.860 172.999 174.900 -0.067 0.000 1.336 8 G CA -0.548 44.538 45.100 -0.022 0.000 0.953 8 G HN 0.580 nan 8.290 nan 0.000 0.482 9 S N -1.153 114.475 115.700 -0.118 0.000 2.543 9 S HA 0.339 4.809 4.470 0.000 0.000 0.271 9 S C 0.262 174.701 174.600 -0.268 0.000 1.148 9 S CA -0.546 57.546 58.200 -0.180 0.000 0.914 9 S CB 1.116 64.161 63.200 -0.258 0.000 1.096 9 S HN 0.927 nan 8.310 nan 0.000 0.471 10 N N 4.241 122.729 118.700 -0.353 0.000 2.235 10 N HA 0.248 4.988 4.740 0.000 0.000 0.209 10 N C -0.202 175.116 175.510 -0.321 0.000 1.122 10 N CA -0.404 52.273 53.050 -0.622 0.000 0.845 10 N CB 0.028 37.962 38.487 -0.922 0.000 1.004 10 N HN 0.400 nan 8.380 nan 0.000 0.499 11 L N 0.509 121.610 121.223 -0.203 0.000 2.417 11 L HA 0.288 4.628 4.340 0.000 0.000 0.268 11 L C 1.535 178.409 176.870 0.007 0.000 1.158 11 L CA -0.588 54.193 54.840 -0.099 0.000 0.819 11 L CB 0.901 42.904 42.059 -0.093 0.000 1.112 11 L HN 0.182 nan 8.230 nan 0.000 0.458 12 A N 1.491 124.341 122.820 0.050 0.000 1.969 12 A HA -0.052 4.268 4.320 0.000 0.000 0.218 12 A C 1.173 178.880 177.584 0.205 0.000 1.169 12 A CA 1.062 53.184 52.037 0.141 0.000 0.635 12 A CB -0.100 18.944 19.000 0.073 0.000 0.810 12 A HN 0.619 nan 8.150 nan 0.000 0.445 13 S N 0.310 116.078 115.700 0.113 0.000 2.080 13 S HA 0.343 4.813 4.470 0.000 0.000 0.162 13 S C -2.057 172.554 174.600 0.019 0.000 1.618 13 S CA -0.767 57.498 58.200 0.108 0.000 1.200 13 S CB 1.090 64.334 63.200 0.073 0.000 1.135 13 S HN 0.463 nan 8.310 nan 0.000 0.455 14 P HA 0.114 nan 4.420 nan 0.000 0.245 14 P C 1.160 178.351 177.300 -0.181 0.000 1.206 14 P CA 0.139 63.118 63.100 -0.202 0.000 0.781 14 P CB 0.189 31.616 31.700 -0.454 0.000 0.994 15 L N 0.207 121.377 121.223 -0.089 0.000 2.046 15 L HA -0.143 4.197 4.340 0.000 0.000 0.208 15 L C 2.844 179.707 176.870 -0.013 0.000 1.077 15 L CA 1.605 56.429 54.840 -0.027 0.000 0.747 15 L CB -0.905 41.202 42.059 0.080 0.000 0.896 15 L HN 0.060 nan 8.230 nan 0.000 0.432 16 E N 0.084 120.279 120.200 -0.008 0.000 2.051 16 E HA -0.270 4.080 4.350 0.000 0.000 0.192 16 E C 2.197 178.784 176.600 -0.022 0.000 0.991 16 E CA 1.375 57.773 56.400 -0.003 0.000 0.799 16 E CB 0.038 29.738 29.700 0.001 0.000 0.748 16 E HN 0.519 nan 8.360 nan 0.000 0.449 17 Q N -0.120 119.651 119.800 -0.049 0.000 2.079 17 Q HA -0.122 4.219 4.340 0.000 0.000 0.200 17 Q C 2.381 178.335 176.000 -0.078 0.000 0.974 17 Q CA 1.426 57.193 55.803 -0.059 0.000 0.840 17 Q CB 0.138 28.834 28.738 -0.070 0.000 0.898 17 Q HN 0.236 nan 8.270 nan 0.000 0.430 18 V N 1.878 121.713 119.914 -0.132 0.000 2.295 18 V HA -0.257 3.863 4.120 0.000 0.000 0.246 18 V C 1.768 177.818 176.094 -0.074 0.000 1.049 18 V CA 1.758 63.948 62.300 -0.183 0.000 1.024 18 V CB -0.559 31.017 31.823 -0.412 0.000 0.648 18 V HN 0.378 nan 8.190 nan 0.000 0.447 19 N N 0.562 119.259 118.700 -0.004 0.000 2.166 19 N HA -0.106 4.634 4.740 0.000 0.000 0.186 19 N C 1.847 177.377 175.510 0.033 0.000 1.019 19 N CA 1.624 54.711 53.050 0.062 0.000 0.856 19 N CB -0.496 38.038 38.487 0.079 0.000 0.993 19 N HN 0.499 nan 8.380 nan 0.000 0.426 20 A N 0.854 123.680 122.820 0.010 0.000 1.930 20 A HA 0.083 4.403 4.320 0.000 0.000 0.217 20 A C 2.347 179.937 177.584 0.009 0.000 1.175 20 A CA 1.733 53.776 52.037 0.010 0.000 0.627 20 A CB -0.729 18.272 19.000 0.002 0.000 0.815 20 A HN 0.300 nan 8.150 nan 0.000 0.443 21 A N -0.227 122.592 122.820 -0.003 0.000 1.902 21 A HA -0.024 4.296 4.320 0.000 0.000 0.217 21 A C 2.165 179.758 177.584 0.015 0.000 1.181 21 A CA 1.453 53.491 52.037 0.001 0.000 0.623 21 A CB -0.571 18.419 19.000 -0.018 0.000 0.818 21 A HN 0.466 nan 8.150 nan 0.000 0.443 22 L N -0.646 120.591 121.223 0.023 0.000 2.017 22 L HA -0.204 4.136 4.340 0.000 0.000 0.208 22 L C 2.634 179.527 176.870 0.039 0.000 1.073 22 L CA 1.963 56.829 54.840 0.044 0.000 0.745 22 L CB -0.416 41.693 42.059 0.082 0.000 0.894 22 L HN 0.476 nan 8.230 nan 0.000 0.432 23 K N 0.373 120.794 120.400 0.036 0.000 2.032 23 K HA -0.231 4.089 4.320 0.000 0.000 0.209 23 K C 2.106 178.720 176.600 0.024 0.000 1.048 23 K CA 1.561 57.866 56.287 0.030 0.000 0.927 23 K CB -0.134 32.383 32.500 0.027 0.000 0.712 23 K HN 0.279 nan 8.250 nan 0.000 0.441 24 A N 1.225 124.059 122.820 0.023 0.000 1.902 24 A HA -0.115 4.205 4.320 0.000 0.000 0.217 24 A C 2.129 179.725 177.584 0.019 0.000 1.181 24 A CA 1.298 53.350 52.037 0.024 0.000 0.623 24 A CB -0.591 18.427 19.000 0.030 0.000 0.818 24 A HN 0.339 nan 8.150 nan 0.000 0.443 25 L N -0.697 120.538 121.223 0.020 0.000 2.042 25 L HA -0.163 4.177 4.340 0.000 0.000 0.210 25 L C 2.808 179.675 176.870 -0.006 0.000 1.076 25 L CA 1.202 56.048 54.840 0.009 0.000 0.749 25 L CB -0.782 41.287 42.059 0.016 0.000 0.893 25 L HN 0.499 nan 8.230 nan 0.000 0.432 26 G N -0.910 107.895 108.800 0.009 0.000 2.448 26 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 26 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 26 G C 1.016 175.923 174.900 0.011 0.000 1.127 26 G CA 0.664 45.775 45.100 0.018 0.000 0.766 26 G HN 0.299 nan 8.290 nan 0.000 0.552 27 D N 0.185 120.585 120.400 0.001 0.000 2.340 27 D HA 0.116 4.756 4.640 0.000 0.000 0.220 27 D C 1.100 177.376 176.300 -0.041 0.000 1.039 27 D CA -0.240 53.755 54.000 -0.007 0.000 0.866 27 D CB 0.168 40.971 40.800 0.005 0.000 0.913 27 D HN 0.283 nan 8.370 nan 0.000 0.523 28 I N 2.581 123.100 120.570 -0.085 0.000 2.775 28 I HA -0.033 4.137 4.170 0.000 0.000 0.290 28 I C -1.842 174.167 176.117 -0.180 0.000 1.203 28 I CA -1.315 59.850 61.300 -0.224 0.000 1.433 28 I CB 0.231 38.056 38.000 -0.292 0.000 1.354 28 I HN -0.235 nan 8.210 nan 0.000 0.579 29 P HA -0.040 nan 4.420 nan 0.000 0.267 29 P C -0.218 177.042 177.300 -0.066 0.000 1.200 29 P CA 0.236 63.284 63.100 -0.087 0.000 0.772 29 P CB 0.337 32.012 31.700 -0.042 0.000 0.855 30 E N -1.339 118.851 120.200 -0.018 0.000 2.586 30 E HA -0.149 4.201 4.350 0.000 0.000 0.259 30 E C -0.600 176.006 176.600 0.010 0.000 1.107 30 E CA 1.080 57.484 56.400 0.007 0.000 0.754 30 E CB -2.155 27.552 29.700 0.012 0.000 1.335 30 E HN 0.493 nan 8.360 nan 0.000 0.411 31 S N -0.051 115.657 115.700 0.013 0.000 2.588 31 S HA 0.730 5.200 4.470 0.000 0.000 0.275 31 S C -0.478 174.172 174.600 0.084 0.000 1.130 31 S CA -0.803 57.394 58.200 -0.005 0.000 0.855 31 S CB 2.635 65.796 63.200 -0.066 0.000 1.116 31 S HN 0.397 nan 8.310 nan 0.000 0.472 32 H N -0.640 118.394 119.070 -0.060 0.000 3.042 32 H HA 0.501 5.057 4.556 -0.001 0.000 0.346 32 H C -1.656 173.639 175.328 -0.054 0.000 1.294 32 H CA -0.908 55.111 56.048 -0.049 0.000 1.141 32 H CB 0.331 30.068 29.762 -0.042 0.000 1.872 32 H HN 0.525 nan 8.280 nan 0.000 0.541 33 I N 2.624 123.216 120.570 0.036 0.000 2.556 33 I HA -0.066 4.104 4.170 0.000 0.000 0.284 33 I C 1.447 177.562 176.117 -0.003 0.000 1.114 33 I CA -0.178 61.107 61.300 -0.024 0.000 1.418 33 I CB 0.922 38.937 38.000 0.024 0.000 1.394 33 I HN 0.460 nan 8.210 nan 0.000 0.552 34 L N 4.690 125.857 121.223 -0.094 0.000 2.121 34 L HA 0.110 4.451 4.340 0.000 0.000 0.200 34 L C 0.362 177.231 176.870 -0.003 0.000 1.077 34 L CA 1.077 55.881 54.840 -0.060 0.000 0.766 34 L CB -0.197 41.787 42.059 -0.125 0.000 0.931 34 L HN 0.621 nan 8.230 nan 0.000 0.452 35 T N -0.609 113.945 114.554 -0.001 0.000 2.982 35 T HA 0.490 4.840 4.350 0.000 0.000 0.321 35 T C -0.865 173.871 174.700 0.060 0.000 1.229 35 T CA -0.444 61.677 62.100 0.034 0.000 1.044 35 T CB 2.831 71.728 68.868 0.048 0.000 1.184 35 T HN -0.285 nan 8.240 nan 0.000 0.477 36 V N 2.787 122.743 119.914 0.071 0.000 2.495 36 V HA 0.630 4.750 4.120 0.000 0.000 0.298 36 V C 0.728 176.894 176.094 0.121 0.000 1.031 36 V CA -0.838 61.529 62.300 0.113 0.000 0.871 36 V CB 1.776 33.667 31.823 0.114 0.000 0.988 36 V HN 1.130 nan 8.190 nan 0.000 0.432 37 S N 3.878 119.692 115.700 0.190 0.000 2.617 37 S HA 0.355 4.825 4.470 0.000 0.000 0.259 37 S C 0.445 175.155 174.600 0.183 0.000 1.301 37 S CA -0.446 57.887 58.200 0.221 0.000 0.984 37 S CB 0.833 64.229 63.200 0.326 0.000 0.954 37 S HN 0.649 nan 8.310 nan 0.000 0.572 38 S N 0.695 116.477 115.700 0.138 0.000 2.580 38 S HA 0.344 4.814 4.470 0.000 0.000 0.266 38 S C -0.516 174.210 174.600 0.209 0.000 1.354 38 S CA -0.104 58.069 58.200 -0.044 0.000 1.008 38 S CB -0.341 62.709 63.200 -0.250 0.000 0.898 38 S HN 0.494 nan 8.310 nan 0.000 0.555 39 F N 1.443 121.342 119.950 -0.085 0.000 2.410 39 F HA 0.466 4.991 4.527 -0.004 0.000 0.349 39 F C -0.102 175.688 175.800 -0.018 0.000 1.117 39 F CA -1.479 56.539 58.000 0.030 0.000 1.104 39 F CB 0.069 39.072 39.000 0.005 0.000 1.122 39 F HN 0.402 nan 8.300 nan 0.000 0.483 40 Y N 1.376 121.895 120.300 0.365 0.000 2.487 40 Y HA 0.554 5.103 4.550 -0.000 0.000 0.337 40 Y C 0.337 176.489 175.900 0.420 0.000 1.076 40 Y CA -1.069 57.226 58.100 0.324 0.000 1.115 40 Y CB 1.587 40.196 38.460 0.249 0.000 1.235 40 Y HN 0.433 nan 8.280 nan 0.000 0.468 41 R N 1.332 122.156 120.500 0.540 0.000 2.338 41 R HA 0.604 4.944 4.340 0.000 0.000 0.317 41 R C -1.315 175.190 176.300 0.341 0.000 0.968 41 R CA -0.406 56.004 56.100 0.516 0.000 0.849 41 R CB 0.788 31.216 30.300 0.214 0.000 1.128 41 R HN 0.875 nan 8.270 nan 0.000 0.448 42 T N 2.286 117.035 114.554 0.325 0.000 2.893 42 T HA 0.500 4.850 4.350 0.000 0.000 0.293 42 T C -2.744 172.072 174.700 0.192 0.000 1.027 42 T CA -2.255 59.968 62.100 0.205 0.000 0.988 42 T CB 2.123 71.046 68.868 0.092 0.000 1.043 42 T HN 0.345 nan 8.240 nan 0.000 0.461 43 P HA 0.357 nan 4.420 nan 0.000 0.274 43 P C -2.438 174.944 177.300 0.137 0.000 1.237 43 P CA -1.191 61.986 63.100 0.129 0.000 0.793 43 P CB -0.388 31.360 31.700 0.081 0.000 0.977 44 P HA 0.152 nan 4.420 nan 0.000 0.272 44 P C 0.041 177.392 177.300 0.084 0.000 1.240 44 P CA 0.142 63.388 63.100 0.244 0.000 0.791 44 P CB 0.515 32.355 31.700 0.233 0.000 0.978 45 L N -0.576 120.678 121.223 0.051 0.000 2.769 45 L HA 0.370 4.710 4.340 0.000 0.000 0.240 45 L C 1.065 177.958 176.870 0.038 0.000 1.163 45 L CA 0.086 54.930 54.840 0.007 0.000 0.962 45 L CB 0.005 42.028 42.059 -0.060 0.000 1.258 45 L HN 0.472 nan 8.230 nan 0.000 0.513 46 G N -0.628 108.209 108.800 0.062 0.000 2.605 46 G HA2 0.466 4.426 3.960 0.000 0.000 0.296 46 G HA3 0.466 4.426 3.960 0.000 0.000 0.296 46 G C -2.218 172.711 174.900 0.048 0.000 1.304 46 G CA -0.615 44.516 45.100 0.052 0.000 0.941 46 G HN -0.230 nan 8.290 nan 0.000 0.475 47 P HA 0.021 nan 4.420 nan 0.000 0.231 47 P C 0.099 177.417 177.300 0.030 0.000 1.168 47 P CA 0.449 63.567 63.100 0.031 0.000 0.779 47 P CB 0.409 32.124 31.700 0.025 0.000 0.844 48 Q N 0.663 120.483 119.800 0.033 0.000 2.368 48 Q HA 0.246 4.586 4.340 0.000 0.000 0.237 48 Q C -0.071 175.948 176.000 0.031 0.000 0.987 48 Q CA -0.361 55.459 55.803 0.028 0.000 0.896 48 Q CB -0.154 28.599 28.738 0.026 0.000 1.241 48 Q HN -0.068 nan 8.270 nan 0.000 0.485 49 D N 2.228 122.643 120.400 0.023 0.000 2.450 49 D HA 0.041 4.681 4.640 0.000 0.000 0.247 49 D C -0.330 175.983 176.300 0.021 0.000 1.162 49 D CA 0.450 54.463 54.000 0.021 0.000 0.879 49 D CB 0.319 41.127 40.800 0.014 0.000 1.163 49 D HN 0.522 nan 8.370 nan 0.000 0.472 50 Q N 0.885 120.700 119.800 0.025 0.000 2.578 50 Q HA 0.551 4.891 4.340 0.000 0.000 0.284 50 Q C -3.049 172.961 176.000 0.017 0.000 0.960 50 Q CA -1.627 54.185 55.803 0.015 0.000 0.809 50 Q CB 0.833 29.584 28.738 0.022 0.000 1.462 50 Q HN 0.001 nan 8.270 nan 0.000 0.392 51 P HA 0.153 nan 4.420 nan 0.000 0.272 51 P C -0.834 176.491 177.300 0.043 0.000 1.240 51 P CA -0.135 62.977 63.100 0.020 0.000 0.791 51 P CB 0.371 32.087 31.700 0.026 0.000 0.978 52 D N -0.155 120.316 120.400 0.119 0.000 2.361 52 D HA 0.060 4.700 4.640 0.000 0.000 0.239 52 D C -0.201 176.294 176.300 0.324 0.000 1.200 52 D CA 0.541 54.687 54.000 0.243 0.000 0.915 52 D CB 0.056 40.957 40.800 0.168 0.000 1.170 52 D HN 0.249 nan 8.370 nan 0.000 0.444 53 Y N 0.157 120.596 120.300 0.232 0.000 2.310 53 Y HA 0.301 4.850 4.550 -0.000 0.000 0.326 53 Y C 0.536 176.551 175.900 0.191 0.000 1.151 53 Y CA -0.610 57.560 58.100 0.117 0.000 1.195 53 Y CB 0.889 39.311 38.460 -0.064 0.000 1.210 53 Y HN 0.146 nan 8.280 nan 0.000 0.483 54 L N 4.544 125.700 121.223 -0.111 0.000 2.292 54 L HA 0.463 4.803 4.340 0.000 0.000 0.284 54 L C -0.860 175.955 176.870 -0.091 0.000 1.065 54 L CA -0.234 54.413 54.840 -0.322 0.000 0.806 54 L CB 0.340 41.785 42.059 -1.024 0.000 1.175 54 L HN 0.685 nan 8.230 nan 0.000 0.431 55 N N 3.745 122.493 118.700 0.081 0.000 2.225 55 N HA 0.818 5.558 4.740 0.000 0.000 0.298 55 N C -1.300 174.334 175.510 0.207 0.000 1.076 55 N CA -0.410 52.717 53.050 0.128 0.000 0.792 55 N CB 2.274 40.906 38.487 0.242 0.000 1.498 55 N HN 0.723 nan 8.380 nan 0.000 0.474 56 A N 0.328 123.232 122.820 0.139 0.000 2.568 56 A HA 0.913 5.233 4.320 0.000 0.000 0.291 56 A C -1.720 175.964 177.584 0.166 0.000 1.159 56 A CA -0.559 51.620 52.037 0.236 0.000 0.679 56 A CB 1.423 20.549 19.000 0.210 0.000 1.285 56 A HN 0.666 nan 8.150 nan 0.000 0.428 57 A N -0.545 122.395 122.820 0.200 0.000 2.475 57 A HA 0.769 5.089 4.320 0.000 0.000 0.301 57 A C -1.313 176.374 177.584 0.173 0.000 1.059 57 A CA -0.472 51.659 52.037 0.157 0.000 0.710 57 A CB 1.529 20.610 19.000 0.135 0.000 1.288 57 A HN 1.708 nan 8.150 nan 0.000 0.408 58 V N 0.354 120.356 119.914 0.148 0.000 2.789 58 V HA 0.761 4.881 4.120 0.000 0.000 0.311 58 V C 0.283 176.426 176.094 0.081 0.000 1.073 58 V CA -0.457 61.909 62.300 0.111 0.000 0.921 58 V CB 1.718 33.582 31.823 0.068 0.000 1.009 58 V HN 1.456 nan 8.190 nan 0.000 0.426 59 A N 4.227 127.054 122.820 0.013 0.000 2.252 59 A HA 0.816 5.136 4.320 0.000 0.000 0.309 59 A C -0.943 176.501 177.584 -0.234 0.000 1.285 59 A CA -0.277 51.624 52.037 -0.228 0.000 0.900 59 A CB 0.532 19.407 19.000 -0.208 0.000 1.157 59 A HN 0.871 nan 8.150 nan 0.000 0.536 60 L N 2.252 123.293 121.223 -0.303 0.000 2.349 60 L HA 0.577 4.917 4.340 0.000 0.000 0.278 60 L C -0.127 176.528 176.870 -0.359 0.000 0.996 60 L CA -0.403 54.278 54.840 -0.264 0.000 0.825 60 L CB 1.713 43.674 42.059 -0.163 0.000 1.243 60 L HN 0.745 nan 8.230 nan 0.000 0.412 61 E N 3.146 123.078 120.200 -0.447 0.000 2.316 61 E HA 0.486 4.836 4.350 0.000 0.000 0.275 61 E C -0.969 175.445 176.600 -0.310 0.000 1.029 61 E CA 0.178 56.313 56.400 -0.443 0.000 0.871 61 E CB 0.996 30.321 29.700 -0.625 0.000 1.022 61 E HN 0.607 nan 8.360 nan 0.000 0.418 62 T N 2.538 116.952 114.554 -0.233 0.000 2.923 62 T HA 0.349 4.699 4.350 0.000 0.000 0.311 62 T C 0.018 174.685 174.700 -0.055 0.000 1.183 62 T CA -0.493 61.539 62.100 -0.113 0.000 1.020 62 T CB 1.188 70.024 68.868 -0.053 0.000 1.165 62 T HN 0.276 nan 8.240 nan 0.000 0.482 63 S N 2.555 118.257 115.700 0.004 0.000 2.575 63 S HA 0.336 4.806 4.470 0.000 0.000 0.215 63 S C 0.789 175.442 174.600 0.088 0.000 0.966 63 S CA -0.274 57.949 58.200 0.038 0.000 0.911 63 S CB -0.246 62.971 63.200 0.029 0.000 0.780 63 S HN 0.525 nan 8.310 nan 0.000 0.514 64 L N 1.671 122.961 121.223 0.113 0.000 2.464 64 L HA 0.381 4.721 4.340 0.000 0.000 0.264 64 L C 0.772 177.764 176.870 0.203 0.000 1.199 64 L CA -0.779 54.143 54.840 0.137 0.000 0.818 64 L CB 0.161 42.298 42.059 0.131 0.000 1.102 64 L HN 0.132 nan 8.230 nan 0.000 0.473 65 A N 2.648 125.528 122.820 0.099 0.000 2.386 65 A HA 0.309 4.629 4.320 0.000 0.000 0.248 65 A C -1.652 175.837 177.584 -0.158 0.000 1.082 65 A CA -1.119 50.917 52.037 -0.002 0.000 0.789 65 A CB -0.039 18.944 19.000 -0.029 0.000 1.025 65 A HN 0.595 nan 8.150 nan 0.000 0.490 66 P HA -0.178 nan 4.420 nan 0.000 0.216 66 P C 1.013 178.146 177.300 -0.279 0.000 1.153 66 P CA 1.677 64.308 63.100 -0.782 0.000 0.858 66 P CB 0.137 31.270 31.700 -0.944 0.000 0.789 67 E N -0.800 119.292 120.200 -0.180 0.000 2.150 67 E HA -0.198 4.152 4.350 0.000 0.000 0.193 67 E C 1.976 178.555 176.600 -0.035 0.000 0.985 67 E CA 0.783 57.130 56.400 -0.088 0.000 0.814 67 E CB -0.183 29.473 29.700 -0.072 0.000 0.752 67 E HN 0.244 nan 8.360 nan 0.000 0.466 68 E N 0.913 121.109 120.200 -0.007 0.000 2.107 68 E HA -0.142 4.208 4.350 0.000 0.000 0.191 68 E C 1.896 178.583 176.600 0.145 0.000 0.982 68 E CA 0.308 56.742 56.400 0.057 0.000 0.809 68 E CB -0.090 29.669 29.700 0.097 0.000 0.756 68 E HN 0.098 nan 8.360 nan 0.000 0.459 69 L N 0.298 121.600 121.223 0.132 0.000 2.042 69 L HA -0.129 4.211 4.340 0.000 0.000 0.210 69 L C 2.157 179.109 176.870 0.137 0.000 1.076 69 L CA 1.632 56.578 54.840 0.177 0.000 0.749 69 L CB -0.832 41.352 42.059 0.209 0.000 0.893 69 L HN 0.358 nan 8.230 nan 0.000 0.432 70 L N 0.121 121.383 121.223 0.066 0.000 2.013 70 L HA -0.266 4.074 4.340 0.000 0.000 0.212 70 L C 2.263 179.154 176.870 0.035 0.000 1.073 70 L CA 1.944 56.812 54.840 0.047 0.000 0.753 70 L CB -1.093 40.972 42.059 0.009 0.000 0.890 70 L HN 0.404 nan 8.230 nan 0.000 0.432 71 N N -0.958 117.742 118.700 0.001 0.000 2.104 71 N HA -0.205 4.535 4.740 0.000 0.000 0.190 71 N C 1.884 177.338 175.510 -0.094 0.000 1.024 71 N CA 1.642 54.651 53.050 -0.069 0.000 0.853 71 N CB -0.550 37.859 38.487 -0.130 0.000 1.008 71 N HN 0.565 nan 8.380 nan 0.000 0.424 72 H N 0.323 119.406 119.070 0.021 0.000 2.389 72 H HA -0.032 4.525 4.556 0.003 0.000 0.299 72 H C 2.087 177.431 175.328 0.026 0.000 1.081 72 H CA 1.849 57.911 56.048 0.024 0.000 1.345 72 H CB -0.330 29.450 29.762 0.029 0.000 1.393 72 H HN 0.426 nan 8.280 nan 0.000 0.520 73 T N -0.721 113.920 114.554 0.145 0.000 2.788 73 T HA -0.154 4.196 4.350 0.000 0.000 0.268 73 T C 1.905 176.644 174.700 0.064 0.000 1.044 73 T CA 1.156 63.314 62.100 0.097 0.000 1.139 73 T CB -0.152 68.771 68.868 0.091 0.000 0.867 73 T HN 0.358 nan 8.240 nan 0.000 0.454 74 Q N 0.470 120.297 119.800 0.045 0.000 2.123 74 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 74 Q C 2.615 178.624 176.000 0.016 0.000 0.966 74 Q CA 1.076 56.894 55.803 0.025 0.000 0.845 74 Q CB -0.211 28.534 28.738 0.011 0.000 0.907 74 Q HN 0.587 nan 8.270 nan 0.000 0.439 75 R N 1.083 121.588 120.500 0.007 0.000 2.083 75 R HA -0.174 4.166 4.340 0.000 0.000 0.237 75 R C 2.062 178.378 176.300 0.027 0.000 1.137 75 R CA 1.496 57.599 56.100 0.006 0.000 0.951 75 R CB -0.272 30.023 30.300 -0.009 0.000 0.851 75 R HN 0.225 nan 8.270 nan 0.000 0.434 76 I N 0.825 121.424 120.570 0.047 0.000 2.252 76 I HA -0.227 3.943 4.170 0.000 0.000 0.245 76 I C 2.222 178.354 176.117 0.026 0.000 1.102 76 I CA 1.446 62.771 61.300 0.042 0.000 1.385 76 I CB -0.347 37.686 38.000 0.054 0.000 1.064 76 I HN 0.316 nan 8.210 nan 0.000 0.414 77 E N 0.893 121.108 120.200 0.026 0.000 2.070 77 E HA -0.247 4.103 4.350 0.000 0.000 0.197 77 E C 2.319 178.926 176.600 0.011 0.000 1.004 77 E CA 1.375 57.786 56.400 0.018 0.000 0.805 77 E CB -0.200 29.515 29.700 0.024 0.000 0.744 77 E HN 0.464 nan 8.360 nan 0.000 0.451 78 L N 0.529 121.759 121.223 0.012 0.000 2.056 78 L HA -0.228 4.112 4.340 0.000 0.000 0.207 78 L C 2.546 179.420 176.870 0.006 0.000 1.078 78 L CA 1.297 56.141 54.840 0.007 0.000 0.749 78 L CB -0.230 41.832 42.059 0.005 0.000 0.901 78 L HN 0.132 nan 8.230 nan 0.000 0.433 79 Q N -1.024 118.781 119.800 0.010 0.000 2.137 79 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 79 Q C 1.966 177.970 176.000 0.006 0.000 0.960 79 Q CA 0.890 56.699 55.803 0.010 0.000 0.847 79 Q CB 0.196 28.943 28.738 0.016 0.000 0.915 79 Q HN 0.410 nan 8.270 nan 0.000 0.448 80 Q N -0.925 118.878 119.800 0.005 0.000 2.352 80 Q HA 0.126 4.466 4.340 0.000 0.000 0.212 80 Q C 0.627 176.621 176.000 -0.010 0.000 0.888 80 Q CA 0.399 56.201 55.803 -0.002 0.000 0.934 80 Q CB 0.790 29.526 28.738 -0.002 0.000 1.093 80 Q HN 0.209 nan 8.270 nan 0.000 0.523 81 G N 1.371 110.165 108.800 -0.009 0.000 3.209 81 G HA2 0.144 4.104 3.960 0.000 0.000 0.274 81 G HA3 0.144 4.104 3.960 0.000 0.000 0.274 81 G C 0.727 175.620 174.900 -0.012 0.000 0.850 81 G CA -0.392 44.700 45.100 -0.014 0.000 1.907 81 G HN 0.124 nan 8.290 nan 0.000 0.591 82 R N 1.075 121.567 120.500 -0.014 0.000 2.119 82 R HA 0.041 4.381 4.340 0.000 0.000 0.222 82 R C 1.830 178.122 176.300 -0.013 0.000 1.088 82 R CA 0.513 56.606 56.100 -0.011 0.000 0.984 82 R CB 0.138 30.431 30.300 -0.010 0.000 0.884 82 R HN 0.454 nan 8.270 nan 0.000 0.447 91 P HA 0.561 nan 4.420 nan 0.000 0.303 91 P C -0.247 177.061 177.300 0.014 0.000 1.350 91 P CA -0.271 62.836 63.100 0.012 0.000 0.880 91 P CB 1.985 33.697 31.700 0.019 0.000 1.018 92 R N -0.371 120.144 120.500 0.025 0.000 3.489 92 R HA -0.136 4.204 4.340 0.000 0.000 0.489 92 R C 1.316 177.600 176.300 -0.028 0.000 0.770 92 R CA 1.666 57.790 56.100 0.039 0.000 1.404 92 R CB -2.733 27.612 30.300 0.076 0.000 2.091 92 R HN 0.669 nan 8.270 nan 0.000 0.456 93 T N -1.600 112.931 114.554 -0.039 0.000 3.055 93 T HA 0.221 4.571 4.350 0.000 0.000 0.265 93 T C 0.547 175.206 174.700 -0.068 0.000 1.111 93 T CA 0.950 63.007 62.100 -0.071 0.000 1.118 93 T CB 0.308 69.141 68.868 -0.058 0.000 0.909 93 T HN 0.117 nan 8.240 nan 0.000 0.501 94 L N 1.021 122.222 121.223 -0.036 0.000 2.661 94 L HA 0.561 4.901 4.340 0.000 0.000 0.263 94 L C -2.369 174.499 176.870 -0.002 0.000 0.956 94 L CA -0.593 54.225 54.840 -0.035 0.000 0.918 94 L CB 2.219 44.256 42.059 -0.037 0.000 1.280 94 L HN -0.035 nan 8.230 nan 0.000 0.416 95 D N 4.683 125.089 120.400 0.010 0.000 2.408 95 D HA 0.546 5.186 4.640 0.000 0.000 0.243 95 D C -1.321 175.004 176.300 0.041 0.000 1.075 95 D CA 0.014 54.038 54.000 0.041 0.000 0.832 95 D CB 1.569 42.409 40.800 0.067 0.000 1.162 95 D HN 0.549 nan 8.370 nan 0.000 0.515 96 L N 3.478 124.732 121.223 0.053 0.000 2.325 96 L HA 0.489 4.829 4.340 0.000 0.000 0.281 96 L C -0.526 176.396 176.870 0.086 0.000 1.004 96 L CA -0.763 54.112 54.840 0.059 0.000 0.823 96 L CB 1.760 43.852 42.059 0.054 0.000 1.236 96 L HN 0.211 nan 8.230 nan 0.000 0.415 97 D N 4.394 124.849 120.400 0.092 0.000 2.649 97 D HA 0.420 5.060 4.640 0.000 0.000 0.249 97 D C -0.279 176.102 176.300 0.134 0.000 1.112 97 D CA -0.357 53.722 54.000 0.132 0.000 0.850 97 D CB 3.092 43.961 40.800 0.115 0.000 1.399 97 D HN 0.283 nan 8.370 nan 0.000 0.503 98 I N 2.738 123.413 120.570 0.175 0.000 2.436 98 I HA 0.055 4.225 4.170 0.000 0.000 0.289 98 I C 1.812 178.061 176.117 0.221 0.000 1.083 98 I CA 0.058 61.470 61.300 0.186 0.000 1.372 98 I CB 0.649 38.761 38.000 0.187 0.000 1.408 98 I HN 0.274 nan 8.210 nan 0.000 0.516 99 M N 5.870 125.582 119.600 0.187 0.000 2.276 99 M HA 0.187 4.667 4.480 0.000 0.000 0.262 99 M C 0.197 176.629 176.300 0.220 0.000 1.098 99 M CA 1.321 56.733 55.300 0.187 0.000 1.167 99 M CB 0.263 32.922 32.600 0.098 0.000 1.337 99 M HN 0.398 nan 8.290 nan 0.000 0.446 100 L N -1.225 120.136 121.223 0.229 0.000 2.409 100 L HA 0.477 4.818 4.340 0.000 0.000 0.262 100 L C -1.571 175.460 176.870 0.268 0.000 0.992 100 L CA -0.691 54.287 54.840 0.231 0.000 0.817 100 L CB 2.825 44.992 42.059 0.180 0.000 1.350 100 L HN -0.037 nan 8.230 nan 0.000 0.411 101 F N 1.705 121.703 119.950 0.080 0.000 2.716 101 F HA 0.628 5.155 4.527 0.000 0.000 0.354 101 F C 0.688 176.503 175.800 0.025 0.000 1.168 101 F CA 0.300 58.321 58.000 0.035 0.000 1.045 101 F CB 1.005 40.025 39.000 0.032 0.000 1.311 101 F HN 0.678 nan 8.300 nan 0.000 0.477 102 G N 5.264 113.948 108.800 -0.194 0.000 2.596 102 G HA2 -0.416 3.544 3.960 0.000 0.000 0.295 102 G HA3 -0.416 3.544 3.960 0.000 0.000 0.295 102 G C 0.414 175.337 174.900 0.039 0.000 1.240 102 G CA 0.667 45.713 45.100 -0.091 0.000 0.985 102 G HN 0.774 nan 8.290 nan 0.000 0.555 103 N N 1.556 120.293 118.700 0.062 0.000 2.251 103 N HA 0.287 5.027 4.740 0.000 0.000 0.217 103 N C 0.075 175.646 175.510 0.102 0.000 1.124 103 N CA 0.092 53.184 53.050 0.071 0.000 0.843 103 N CB 0.600 39.117 38.487 0.049 0.000 1.024 103 N HN 0.586 nan 8.380 nan 0.000 0.501 104 E N 0.932 121.224 120.200 0.153 0.000 2.331 104 E HA 0.239 4.589 4.350 0.000 0.000 0.272 104 E C -0.578 176.095 176.600 0.122 0.000 1.036 104 E CA -0.319 56.168 56.400 0.145 0.000 0.864 104 E CB 2.038 31.862 29.700 0.206 0.000 1.035 104 E HN -0.097 nan 8.360 nan 0.000 0.408 105 V N 5.001 124.965 119.914 0.084 0.000 2.384 105 V HA 0.390 4.510 4.120 0.000 0.000 0.287 105 V C -0.088 176.032 176.094 0.043 0.000 1.020 105 V CA -0.455 61.888 62.300 0.071 0.000 0.850 105 V CB 0.849 32.709 31.823 0.062 0.000 0.987 105 V HN 0.504 nan 8.190 nan 0.000 0.436 106 I N 4.670 125.261 120.570 0.036 0.000 2.545 106 I HA 0.527 4.697 4.170 0.000 0.000 0.292 106 I C -0.201 175.918 176.117 0.004 0.000 1.040 106 I CA -0.458 60.845 61.300 0.005 0.000 1.068 106 I CB 2.236 40.222 38.000 -0.023 0.000 1.251 106 I HN 0.486 nan 8.210 nan 0.000 0.424 107 N N 3.932 122.627 118.700 -0.007 0.000 2.646 107 N HA 0.113 4.853 4.740 0.000 0.000 0.303 107 N C -0.184 175.312 175.510 -0.023 0.000 1.921 107 N CA -0.120 52.923 53.050 -0.012 0.000 0.872 107 N CB 1.374 39.857 38.487 -0.006 0.000 1.327 107 N HN 0.764 nan 8.380 nan 0.000 0.492 108 T N -2.876 111.660 114.554 -0.029 0.000 0.000 108 T HA 0.284 4.634 4.350 0.000 0.000 0.000 108 T C 1.348 176.025 174.700 -0.039 0.000 0.000 108 T CA -0.229 61.852 62.100 -0.033 0.000 0.000 108 T CB 1.783 70.628 68.868 -0.038 0.000 0.000 108 T HN -0.020 nan 8.240 nan 0.000 0.000 109 E N 0.200 120.378 120.200 -0.037 0.000 2.049 109 E HA -0.166 4.184 4.350 0.000 0.000 0.198 109 E C 2.297 178.870 176.600 -0.045 0.000 1.007 109 E CA 1.396 57.772 56.400 -0.040 0.000 0.809 109 E CB -0.044 29.636 29.700 -0.033 0.000 0.749 109 E HN 0.544 nan 8.360 nan 0.000 0.450 110 R N -0.659 119.818 120.500 -0.040 0.000 2.254 110 R HA 0.128 4.468 4.340 0.000 0.000 0.195 110 R C 0.117 176.397 176.300 -0.033 0.000 0.957 110 R CA 0.054 56.133 56.100 -0.035 0.000 1.024 110 R CB 0.464 30.745 30.300 -0.031 0.000 0.952 110 R HN -0.018 nan 8.270 nan 0.000 0.484 111 L N 0.164 121.364 121.223 -0.038 0.000 2.543 111 L HA 0.312 4.652 4.340 0.000 0.000 0.265 111 L C -1.540 175.314 176.870 -0.027 0.000 0.945 111 L CA -0.069 54.754 54.840 -0.028 0.000 0.869 111 L CB 2.546 44.583 42.059 -0.037 0.000 1.294 111 L HN -0.203 nan 8.230 nan 0.000 0.405 112 T N 4.244 118.788 114.554 -0.016 0.000 2.809 112 T HA 0.759 5.110 4.350 0.000 0.000 0.284 112 T C -1.078 173.650 174.700 0.046 0.000 0.992 112 T CA -0.403 61.696 62.100 -0.001 0.000 0.957 112 T CB 1.461 70.313 68.868 -0.026 0.000 0.942 112 T HN 0.321 nan 8.240 nan 0.000 0.439 113 V N 6.007 125.959 119.914 0.064 0.000 2.577 113 V HA 0.420 4.540 4.120 0.000 0.000 0.303 113 V C -2.441 173.726 176.094 0.121 0.000 1.042 113 V CA -2.375 59.994 62.300 0.115 0.000 0.872 113 V CB 1.919 33.815 31.823 0.121 0.000 0.998 113 V HN 0.631 nan 8.190 nan 0.000 0.423 114 P HA 0.048 nan 4.420 nan 0.000 0.269 114 P C -0.107 177.311 177.300 0.197 0.000 1.209 114 P CA -0.043 63.181 63.100 0.206 0.000 0.776 114 P CB 0.228 32.086 31.700 0.262 0.000 0.876 115 H N 3.055 122.203 119.070 0.131 0.000 3.140 115 H HA -0.142 4.414 4.556 0.001 0.000 0.316 115 H C 0.807 176.194 175.328 0.098 0.000 0.986 115 H CA 0.541 56.667 56.048 0.131 0.000 1.397 115 H CB 0.431 30.245 29.762 0.087 0.000 1.377 115 H HN 0.523 nan 8.280 nan 0.000 0.585 116 Y N 3.140 123.253 120.300 -0.311 0.000 2.403 116 Y HA -0.076 4.473 4.550 -0.000 0.000 0.291 116 Y C 1.034 176.918 175.900 -0.027 0.000 1.143 116 Y CA 1.292 59.311 58.100 -0.135 0.000 1.257 116 Y CB 0.020 38.371 38.460 -0.182 0.000 0.984 116 Y HN 0.511 nan 8.280 nan 0.000 0.550 117 D N -0.225 119.727 120.400 -0.748 0.000 2.469 117 D HA 0.041 4.681 4.640 0.000 0.000 0.213 117 D C 1.912 178.065 176.300 -0.245 0.000 1.135 117 D CA 0.485 54.134 54.000 -0.585 0.000 0.834 117 D CB -0.167 40.120 40.800 -0.855 0.000 1.009 117 D HN 0.503 nan 8.370 nan 0.000 0.507 118 M N -0.856 118.699 119.600 -0.074 0.000 2.279 118 M HA -0.022 4.458 4.480 0.000 0.000 0.264 118 M C 1.212 177.364 176.300 -0.246 0.000 1.062 118 M CA 1.244 56.434 55.300 -0.184 0.000 1.099 118 M CB -0.310 32.246 32.600 -0.073 0.000 1.394 118 M HN -0.212 nan 8.290 nan 0.000 0.426 119 K N 0.737 121.000 120.400 -0.228 0.000 2.504 119 K HA 0.057 4.377 4.320 0.000 0.000 0.195 119 K C 0.645 177.190 176.600 -0.091 0.000 1.036 119 K CA 0.433 56.566 56.287 -0.256 0.000 0.984 119 K CB -0.182 32.106 32.500 -0.353 0.000 0.788 119 K HN 0.489 nan 8.250 nan 0.000 0.488 120 N N 0.909 119.554 118.700 -0.090 0.000 2.203 120 N HA 0.042 4.783 4.740 0.000 0.000 0.207 120 N C -0.518 175.014 175.510 0.036 0.000 1.130 120 N CA 0.208 53.297 53.050 0.065 0.000 0.861 120 N CB 0.710 39.175 38.487 -0.037 0.000 1.005 120 N HN 0.063 nan 8.380 nan 0.000 0.507 121 R N -0.213 120.076 120.500 -0.351 0.000 2.422 121 R HA 0.321 4.662 4.340 0.000 0.000 0.307 121 R C 1.049 176.767 176.300 -0.971 0.000 1.004 121 R CA -0.389 55.310 56.100 -0.667 0.000 0.882 121 R CB 1.219 30.894 30.300 -1.040 0.000 1.164 121 R HN -0.061 nan 8.270 nan 0.000 0.489 122 G N 2.542 110.835 108.800 -0.846 0.000 2.432 122 G HA2 -0.279 3.682 3.960 0.000 0.000 0.219 122 G HA3 -0.279 3.682 3.960 0.000 0.000 0.219 122 G C 1.084 175.778 174.900 -0.342 0.000 1.135 122 G CA 0.593 45.191 45.100 -0.836 0.000 0.767 122 G HN 0.657 nan 8.290 nan 0.000 0.550 123 F N -0.681 119.183 119.950 -0.144 0.000 2.502 123 F HA 0.319 4.845 4.527 -0.001 0.000 0.298 123 F C 2.345 178.066 175.800 -0.131 0.000 1.111 123 F CA 0.449 58.404 58.000 -0.076 0.000 1.445 123 F CB -0.249 38.736 39.000 -0.025 0.000 1.081 123 F HN 0.056 nan 8.300 nan 0.000 0.558 124 M N 0.172 119.429 119.600 -0.572 0.000 2.299 124 M HA 0.064 4.544 4.480 0.000 0.000 0.264 124 M C 2.173 178.285 176.300 -0.313 0.000 1.095 124 M CA 1.102 56.177 55.300 -0.375 0.000 1.165 124 M CB -0.288 32.016 32.600 -0.493 0.000 1.349 124 M HN 0.230 nan 8.290 nan 0.000 0.446 125 L N -1.522 119.411 121.223 -0.484 0.000 2.109 125 L HA -0.154 4.186 4.340 0.000 0.000 0.207 125 L C 2.147 178.798 176.870 -0.365 0.000 1.086 125 L CA 1.416 55.972 54.840 -0.472 0.000 0.760 125 L CB -0.524 41.073 42.059 -0.770 0.000 0.910 125 L HN 0.436 nan 8.230 nan 0.000 0.437 126 W N 0.983 122.087 121.300 -0.327 0.000 2.354 126 W HA -0.114 4.545 4.660 -0.002 0.000 0.315 126 W C -0.142 176.219 176.519 -0.264 0.000 1.206 126 W CA 0.449 57.629 57.345 -0.276 0.000 1.290 126 W CB -1.542 27.671 29.460 -0.411 0.000 1.152 126 W HN 0.109 nan 8.180 nan 0.000 0.489 127 P HA -0.176 nan 4.420 nan 0.000 0.217 127 P C 1.681 179.038 177.300 0.096 0.000 1.150 127 P CA 1.266 64.380 63.100 0.023 0.000 0.832 127 P CB -0.271 31.481 31.700 0.086 0.000 0.787 128 L N -0.835 120.396 121.223 0.013 0.000 2.046 128 L HA -0.106 4.234 4.340 0.000 0.000 0.208 128 L C 2.391 179.261 176.870 0.000 0.000 1.077 128 L CA 1.754 56.567 54.840 -0.045 0.000 0.747 128 L CB -1.659 40.311 42.059 -0.148 0.000 0.896 128 L HN -0.184 nan 8.230 nan 0.000 0.432 129 F N 0.519 120.422 119.950 -0.078 0.000 2.216 129 F HA -0.173 4.355 4.527 0.002 0.000 0.300 129 F C 2.443 178.282 175.800 0.065 0.000 1.085 129 F CA 1.815 59.802 58.000 -0.022 0.000 1.326 129 F CB -0.339 38.665 39.000 0.007 0.000 1.027 129 F HN 0.368 nan 8.300 nan 0.000 0.497 130 E N 0.661 120.904 120.200 0.072 0.000 2.077 130 E HA -0.234 4.116 4.350 0.000 0.000 0.193 130 E C 2.104 178.674 176.600 -0.049 0.000 0.989 130 E CA 1.972 58.382 56.400 0.017 0.000 0.800 130 E CB -0.354 29.478 29.700 0.220 0.000 0.746 130 E HN 0.680 nan 8.360 nan 0.000 0.452 131 I N -3.509 117.061 120.570 -0.000 0.000 3.783 131 I HA 0.334 4.504 4.170 0.000 0.000 0.310 131 I C 0.787 176.899 176.117 -0.009 0.000 1.274 131 I CA 0.238 61.551 61.300 0.023 0.000 1.294 131 I CB 0.882 38.946 38.000 0.107 0.000 1.051 131 I HN -0.000 nan 8.210 nan 0.000 0.435 132 A N 2.154 124.915 122.820 -0.100 0.000 3.415 132 A HA 0.496 4.816 4.320 0.000 0.000 0.244 132 A C -1.931 175.563 177.584 -0.151 0.000 0.988 132 A CA -0.691 51.266 52.037 -0.133 0.000 0.991 132 A CB -0.245 18.569 19.000 -0.309 0.000 1.240 132 A HN 0.107 nan 8.150 nan 0.000 0.541 133 P HA -0.125 nan 4.420 nan 0.000 0.222 133 P C 0.491 177.803 177.300 0.020 0.000 1.147 133 P CA 1.266 64.177 63.100 -0.316 0.000 0.790 133 P CB 0.390 31.800 31.700 -0.482 0.000 0.780 134 E N -0.547 119.643 120.200 -0.016 0.000 2.463 134 E HA 0.120 4.470 4.350 0.000 0.000 0.193 134 E C 0.792 177.387 176.600 -0.008 0.000 1.041 134 E CA -0.657 55.753 56.400 0.017 0.000 0.879 134 E CB -0.429 29.271 29.700 0.000 0.000 0.997 134 E HN 0.309 nan 8.360 nan 0.000 0.478 135 L N 1.396 122.587 121.223 -0.053 0.000 2.514 135 L HA -0.013 4.328 4.340 0.000 0.000 0.280 135 L C -0.442 176.357 176.870 -0.118 0.000 1.223 135 L CA 0.070 54.819 54.840 -0.152 0.000 0.864 135 L CB 0.576 42.438 42.059 -0.328 0.000 1.118 135 L HN -0.239 nan 8.230 nan 0.000 0.494 136 V N 5.187 125.022 119.914 -0.131 0.000 2.540 136 V HA 0.348 4.468 4.120 0.000 0.000 0.302 136 V C -0.118 175.909 176.094 -0.111 0.000 1.035 136 V CA -0.635 61.639 62.300 -0.042 0.000 0.873 136 V CB 1.419 33.249 31.823 0.011 0.000 0.992 136 V HN 0.495 nan 8.190 nan 0.000 0.428 137 F N 4.689 124.631 119.950 -0.014 0.000 2.440 137 F HA 0.296 4.823 4.527 0.001 0.000 0.323 137 F C -0.940 174.864 175.800 0.008 0.000 1.192 137 F CA -1.328 56.668 58.000 -0.007 0.000 1.252 137 F CB 0.331 39.321 39.000 -0.017 0.000 1.214 137 F HN 0.359 nan 8.300 nan 0.000 0.578 138 P HA -0.196 nan 4.420 nan 0.000 0.217 138 P C 0.635 178.001 177.300 0.110 0.000 1.148 138 P CA 1.575 64.752 63.100 0.129 0.000 0.828 138 P CB -0.054 31.723 31.700 0.128 0.000 0.783 139 D N -2.238 118.237 120.400 0.126 0.000 2.328 139 D HA 0.084 4.724 4.640 0.000 0.000 0.226 139 D C 1.428 177.769 176.300 0.069 0.000 1.066 139 D CA 0.609 54.653 54.000 0.074 0.000 0.861 139 D CB -0.815 40.009 40.800 0.041 0.000 0.912 139 D HN 0.238 nan 8.370 nan 0.000 0.521 140 G N -0.042 108.816 108.800 0.096 0.000 2.213 140 G HA2 -0.295 3.665 3.960 0.000 0.000 0.236 140 G HA3 -0.295 3.665 3.960 0.000 0.000 0.236 140 G C 0.045 174.998 174.900 0.089 0.000 0.991 140 G CA -0.016 45.130 45.100 0.075 0.000 0.629 140 G HN 0.455 nan 8.290 nan 0.000 0.517 141 E N 0.893 121.161 120.200 0.114 0.000 2.376 141 E HA 0.443 4.793 4.350 0.000 0.000 0.266 141 E C 0.953 177.673 176.600 0.201 0.000 1.009 141 E CA -0.071 56.389 56.400 0.101 0.000 0.902 141 E CB 0.257 29.960 29.700 0.005 0.000 0.972 141 E HN 0.396 nan 8.360 nan 0.000 0.439 142 M N 4.287 123.965 119.600 0.129 0.000 2.185 142 M HA 0.013 4.493 4.480 0.000 0.000 0.357 142 M C 1.078 177.476 176.300 0.164 0.000 1.260 142 M CA -0.317 55.063 55.300 0.132 0.000 1.124 142 M CB 0.901 33.544 32.600 0.073 0.000 1.600 142 M HN 0.602 nan 8.290 nan 0.000 0.467 143 L N 4.032 125.375 121.223 0.200 0.000 2.043 143 L HA -0.200 4.140 4.340 0.000 0.000 0.212 143 L C 2.414 179.289 176.870 0.008 0.000 1.075 143 L CA 2.124 57.073 54.840 0.182 0.000 0.752 143 L CB -0.668 41.464 42.059 0.123 0.000 0.891 143 L HN 0.760 nan 8.230 nan 0.000 0.432 144 R N -1.215 119.318 120.500 0.055 0.000 2.091 144 R HA -0.238 4.102 4.340 0.000 0.000 0.238 144 R C 2.346 178.650 176.300 0.006 0.000 1.136 144 R CA 1.705 57.784 56.100 -0.035 0.000 0.959 144 R CB -0.231 30.170 30.300 0.169 0.000 0.856 144 R HN 0.438 nan 8.270 nan 0.000 0.437 145 Q N 0.854 120.665 119.800 0.018 0.000 2.079 145 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 145 Q C 1.944 177.952 176.000 0.013 0.000 0.974 145 Q CA 1.746 57.562 55.803 0.021 0.000 0.840 145 Q CB -0.222 28.523 28.738 0.011 0.000 0.898 145 Q HN 0.461 nan 8.270 nan 0.000 0.430 146 I N -0.214 120.340 120.570 -0.026 0.000 2.163 146 I HA -0.292 3.878 4.170 0.000 0.000 0.243 146 I C 1.887 177.964 176.117 -0.066 0.000 1.085 146 I CA 1.034 62.301 61.300 -0.055 0.000 1.347 146 I CB -0.272 37.678 38.000 -0.084 0.000 1.044 146 I HN 0.183 nan 8.210 nan 0.000 0.408 147 L N -0.347 120.764 121.223 -0.187 0.000 2.549 147 L HA -0.168 4.172 4.340 0.000 0.000 0.229 147 L C 1.868 178.571 176.870 -0.278 0.000 1.158 147 L CA 0.828 55.461 54.840 -0.346 0.000 0.842 147 L CB -0.513 41.038 42.059 -0.846 0.000 0.952 147 L HN 0.395 nan 8.230 nan 0.000 0.452 148 H N -2.066 116.930 119.070 -0.124 0.000 2.755 148 H HA 0.187 4.743 4.556 -0.000 0.000 0.273 148 H C 1.187 176.486 175.328 -0.049 0.000 1.055 148 H CA 0.505 56.519 56.048 -0.057 0.000 1.191 148 H CB 0.932 30.668 29.762 -0.043 0.000 1.536 148 H HN 0.231 nan 8.280 nan 0.000 0.529 149 T N -0.552 114.013 114.554 0.018 0.000 2.964 149 T HA 0.179 4.529 4.350 0.000 0.000 0.249 149 T C 1.183 175.826 174.700 -0.095 0.000 1.000 149 T CA -0.138 61.948 62.100 -0.023 0.000 0.992 149 T CB 1.204 70.061 68.868 -0.019 0.000 1.087 149 T HN 0.081 nan 8.240 nan 0.000 0.489 150 R N 0.875 121.285 120.500 -0.149 0.000 2.608 150 R HA 0.772 5.112 4.340 0.000 0.000 0.255 150 R C 1.382 177.446 176.300 -0.393 0.000 1.086 150 R CA -0.058 55.849 56.100 -0.321 0.000 1.125 150 R CB 0.376 30.388 30.300 -0.480 0.000 1.193 150 R HN 0.186 nan 8.270 nan 0.000 0.553 151 A N 1.121 123.573 122.820 -0.613 0.000 2.125 151 A HA -0.084 4.236 4.320 0.000 0.000 0.199 151 A C -0.350 177.085 177.584 -0.248 0.000 1.193 151 A CA 1.058 52.833 52.037 -0.437 0.000 0.747 151 A CB -0.796 17.849 19.000 -0.592 0.000 0.853 151 A HN 0.607 nan 8.150 nan 0.000 0.513 152 F N -0.380 119.581 119.950 0.018 0.000 2.266 152 F HA -0.097 4.432 4.527 0.002 0.000 0.394 152 F C -0.608 175.361 175.800 0.281 0.000 1.147 152 F CA -0.113 57.956 58.000 0.115 0.000 1.314 152 F CB -2.388 36.602 39.000 -0.017 0.000 1.961 152 F HN 0.357 nan 8.300 nan 0.000 0.768 153 D N 2.983 123.638 120.400 0.425 0.000 2.533 153 D HA 0.063 4.703 4.640 0.000 0.000 0.236 153 D C 0.601 177.071 176.300 0.284 0.000 1.137 153 D CA 0.240 54.406 54.000 0.276 0.000 0.867 153 D CB 0.574 41.492 40.800 0.198 0.000 1.170 153 D HN 0.330 nan 8.370 nan 0.000 0.474 154 K N 2.301 122.713 120.400 0.020 0.000 2.363 154 K HA 0.171 4.491 4.320 0.000 0.000 0.289 154 K C -0.068 176.387 176.600 -0.242 0.000 1.063 154 K CA -0.149 55.893 56.287 -0.407 0.000 0.967 154 K CB 0.268 32.551 32.500 -0.361 0.000 0.987 154 K HN 0.247 nan 8.250 nan 0.000 0.473 155 L N 3.096 124.163 121.223 -0.261 0.000 2.371 155 L HA 0.172 4.512 4.340 0.000 0.000 0.272 155 L C 0.494 177.441 176.870 0.128 0.000 1.124 155 L CA -0.402 54.466 54.840 0.046 0.000 0.816 155 L CB 0.669 42.847 42.059 0.198 0.000 1.129 155 L HN 0.628 nan 8.230 nan 0.000 0.448 156 N N 1.257 120.028 118.700 0.117 0.000 2.483 156 N HA 0.155 4.895 4.740 0.000 0.000 0.269 156 N C -0.460 175.095 175.510 0.076 0.000 1.209 156 N CA -0.702 52.386 53.050 0.062 0.000 0.969 156 N CB 0.863 39.356 38.487 0.010 0.000 1.173 156 N HN 0.430 nan 8.380 nan 0.000 0.475 157 K N 1.139 121.509 120.400 -0.050 0.000 2.489 157 K HA -0.078 4.242 4.320 0.000 0.000 0.278 157 K C -0.010 176.628 176.600 0.063 0.000 1.000 157 K CA -0.048 56.185 56.287 -0.088 0.000 1.012 157 K CB 0.520 32.958 32.500 -0.103 0.000 0.903 157 K HN 0.390 nan 8.250 nan 0.000 0.485 158 W N 0.000 121.295 121.300 -0.009 0.000 2.388 158 W HA 0.000 4.661 4.660 0.002 0.000 0.303 158 W CA 0.000 57.377 57.345 0.053 0.000 1.226 158 W CB 0.000 29.539 29.460 0.132 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535