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 2o25_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGIALSRLAQ ERKAWRKDHP FGFVAVPTKN PDGTMNLMNW ECAIPGKKGT DATA SEQUENCE PWEGGLFKLR MLFKDDYPSS PPKCKFEPPL FHPNVYPSGT VCLSILEEDK DATA SEQUENCE DWRPAITIKQ ILLGIQELLN EPNIQDPAQA EAYTIYCQNR VEYEKRVRAQ DATA SEQUENCE AKKFAP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.225 58.200 0.042 0.000 1.107 2 S CB 0.000 63.220 63.200 0.033 0.000 0.593 3 G N 2.909 111.728 108.800 0.031 0.000 2.606 3 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.221 3 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.221 3 G C 1.179 176.099 174.900 0.033 0.000 1.152 3 G CA 1.838 46.955 45.100 0.028 0.000 0.765 3 G HN 0.606 nan 8.290 nan 0.000 0.595 4 I N 1.815 122.408 120.570 0.037 0.000 2.142 4 I HA -0.053 4.114 4.170 -0.005 0.000 0.240 4 I C 3.236 179.391 176.117 0.063 0.000 1.078 4 I CA 1.484 62.808 61.300 0.040 0.000 1.343 4 I CB -0.772 37.248 38.000 0.034 0.000 1.046 4 I HN 0.207 nan 8.210 nan 0.000 0.405 5 A N 0.597 123.473 122.820 0.094 0.000 1.883 5 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 5 A C 2.295 179.941 177.584 0.103 0.000 1.186 5 A CA 1.732 53.867 52.037 0.164 0.000 0.624 5 A CB -1.108 18.006 19.000 0.190 0.000 0.822 5 A HN 0.369 nan 8.150 nan 0.000 0.444 6 L N 0.123 121.380 121.223 0.055 0.000 2.012 6 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 6 L C 2.901 179.794 176.870 0.038 0.000 1.073 6 L CA 1.928 56.786 54.840 0.030 0.000 0.748 6 L CB -0.578 41.494 42.059 0.023 0.000 0.891 6 L HN 0.355 nan 8.230 nan 0.000 0.431 7 S N -0.382 115.343 115.700 0.042 0.000 2.368 7 S HA -0.335 4.132 4.470 -0.005 0.000 0.226 7 S C 2.048 176.680 174.600 0.053 0.000 1.044 7 S CA 1.964 60.188 58.200 0.041 0.000 1.062 7 S CB -0.522 62.698 63.200 0.034 0.000 0.931 7 S HN 0.356 nan 8.310 nan 0.000 0.440 8 R N 1.435 121.977 120.500 0.070 0.000 2.081 8 R HA 0.067 4.404 4.340 -0.005 0.000 0.235 8 R C 2.089 178.449 176.300 0.101 0.000 1.131 8 R CA 1.291 57.444 56.100 0.089 0.000 0.960 8 R CB -0.775 29.590 30.300 0.107 0.000 0.856 8 R HN 0.425 nan 8.270 nan 0.000 0.436 9 L N 0.126 121.395 121.223 0.076 0.000 2.093 9 L HA -0.023 4.314 4.340 -0.005 0.000 0.208 9 L C 2.576 179.521 176.870 0.125 0.000 1.085 9 L CA 1.211 56.069 54.840 0.030 0.000 0.755 9 L CB -0.618 41.371 42.059 -0.118 0.000 0.904 9 L HN 0.378 nan 8.230 nan 0.000 0.435 10 A N -0.532 122.337 122.820 0.082 0.000 1.940 10 A HA -0.297 4.020 4.320 -0.005 0.000 0.219 10 A C 2.227 179.866 177.584 0.092 0.000 1.176 10 A CA 2.002 54.082 52.037 0.071 0.000 0.631 10 A CB -0.448 18.578 19.000 0.042 0.000 0.814 10 A HN 0.381 nan 8.150 nan 0.000 0.446 11 Q N -0.633 119.222 119.800 0.091 0.000 2.137 11 Q HA -0.045 4.292 4.340 -0.005 0.000 0.198 11 Q C 1.992 178.070 176.000 0.131 0.000 0.960 11 Q CA 1.231 57.090 55.803 0.094 0.000 0.847 11 Q CB -0.108 28.673 28.738 0.073 0.000 0.915 11 Q HN 0.673 nan 8.270 nan 0.000 0.448 12 E N 0.225 120.513 120.200 0.148 0.000 2.058 12 E HA -0.238 4.109 4.350 -0.005 0.000 0.194 12 E C 1.980 178.759 176.600 0.298 0.000 0.997 12 E CA 1.605 58.112 56.400 0.179 0.000 0.801 12 E CB -0.104 29.650 29.700 0.091 0.000 0.746 12 E HN 0.473 nan 8.360 nan 0.000 0.450 13 R N 1.349 122.063 120.500 0.356 0.000 2.092 13 R HA -0.066 4.272 4.340 -0.005 0.000 0.231 13 R C 2.269 178.739 176.300 0.283 0.000 1.119 13 R CA 1.630 57.958 56.100 0.379 0.000 0.970 13 R CB -0.372 30.035 30.300 0.178 0.000 0.864 13 R HN -0.060 nan 8.270 nan 0.000 0.440 14 K N 0.739 121.253 120.400 0.191 0.000 2.063 14 K HA -0.128 4.189 4.320 -0.005 0.000 0.208 14 K C 2.075 178.770 176.600 0.159 0.000 1.048 14 K CA 1.616 57.988 56.287 0.142 0.000 0.928 14 K CB -0.242 32.316 32.500 0.097 0.000 0.713 14 K HN 0.331 nan 8.250 nan 0.000 0.442 15 A N 1.170 124.101 122.820 0.184 0.000 1.897 15 A HA -0.169 4.148 4.320 -0.005 0.000 0.215 15 A C 1.985 179.701 177.584 0.219 0.000 1.181 15 A CA 1.060 53.198 52.037 0.168 0.000 0.620 15 A CB -1.031 18.062 19.000 0.156 0.000 0.821 15 A HN 0.743 nan 8.150 nan 0.000 0.443 16 W N 1.057 122.434 121.300 0.128 0.000 2.388 16 W HA -0.136 4.521 4.660 -0.006 0.000 0.294 16 W C 2.047 178.678 176.519 0.186 0.000 1.212 16 W CA 1.604 59.049 57.345 0.167 0.000 1.271 16 W CB -0.256 29.332 29.460 0.213 0.000 1.126 16 W HN 0.325 nan 8.180 nan 0.000 0.535 17 R N 0.565 121.259 120.500 0.323 0.000 2.115 17 R HA -0.147 4.190 4.340 -0.005 0.000 0.230 17 R C 2.637 178.984 176.300 0.077 0.000 1.111 17 R CA 2.554 58.770 56.100 0.194 0.000 0.976 17 R CB -0.546 29.855 30.300 0.168 0.000 0.870 17 R HN 0.076 nan 8.270 nan 0.000 0.445 18 K N 0.773 121.207 120.400 0.057 0.000 2.062 18 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 18 K C 0.695 177.256 176.600 -0.064 0.000 1.051 18 K CA 1.646 57.937 56.287 0.007 0.000 0.941 18 K CB -0.100 32.412 32.500 0.020 0.000 0.719 18 K HN 0.246 nan 8.250 nan 0.000 0.440 19 D N -0.805 119.529 120.400 -0.111 0.000 2.937 19 D HA 0.173 4.810 4.640 -0.005 0.000 0.215 19 D C -1.578 174.492 176.300 -0.383 0.000 1.274 19 D CA -0.455 53.400 54.000 -0.242 0.000 0.869 19 D CB 1.049 41.760 40.800 -0.149 0.000 1.675 19 D HN 0.593 nan 8.370 nan 0.000 0.538 20 H N -0.273 118.468 119.070 -0.548 0.000 2.977 20 H HA 0.593 5.146 4.556 -0.005 0.000 0.350 20 H C -2.965 172.065 175.328 -0.498 0.000 1.238 20 H CA -1.954 53.550 56.048 -0.907 0.000 1.124 20 H CB 0.833 29.433 29.762 -1.937 0.000 1.866 20 H HN 0.045 nan 8.280 nan 0.000 0.550 21 P HA 0.119 nan 4.420 nan 0.000 0.276 21 P C -0.428 176.995 177.300 0.206 0.000 1.264 21 P CA -0.213 62.797 63.100 -0.151 0.000 0.769 21 P CB -0.257 31.194 31.700 -0.415 0.000 0.840 22 F N 2.961 122.937 119.950 0.043 0.000 2.579 22 F HA 0.149 4.673 4.527 -0.005 0.000 0.397 22 F C 1.743 177.751 175.800 0.346 0.000 1.027 22 F CA 2.471 60.560 58.000 0.148 0.000 1.217 22 F CB 0.023 39.045 39.000 0.037 0.000 0.986 22 F HN 0.710 nan 8.300 nan 0.000 0.551 23 G N 3.472 112.419 108.800 0.245 0.000 2.238 23 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.217 23 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.217 23 G C 0.004 175.024 174.900 0.200 0.000 0.996 23 G CA -0.393 44.845 45.100 0.230 0.000 0.632 23 G HN 0.483 nan 8.290 nan 0.000 0.503 24 F N 0.812 120.820 119.950 0.098 0.000 2.380 24 F HA 0.655 5.180 4.527 -0.004 0.000 0.325 24 F C 0.821 176.685 175.800 0.107 0.000 1.136 24 F CA -0.636 57.463 58.000 0.164 0.000 1.171 24 F CB 1.627 40.849 39.000 0.372 0.000 1.230 24 F HN 0.013 nan 8.300 nan 0.000 0.554 25 V N 1.161 121.265 119.914 0.316 0.000 2.735 25 V HA 0.875 4.992 4.120 -0.005 0.000 0.310 25 V C -0.779 175.417 176.094 0.170 0.000 1.061 25 V CA -0.975 61.457 62.300 0.219 0.000 0.913 25 V CB 1.635 33.505 31.823 0.079 0.000 1.005 25 V HN 0.900 nan 8.190 nan 0.000 0.428 26 A N 3.549 126.411 122.820 0.071 0.000 2.500 26 A HA 0.750 5.068 4.320 -0.005 0.000 0.288 26 A C -1.604 175.921 177.584 -0.099 0.000 1.045 26 A CA -0.414 51.559 52.037 -0.107 0.000 0.830 26 A CB 1.694 20.279 19.000 -0.690 0.000 1.337 26 A HN 1.373 nan 8.150 nan 0.000 0.400 27 V N 3.907 123.729 119.914 -0.153 0.000 2.817 27 V HA 0.717 4.834 4.120 -0.005 0.000 0.303 27 V C -2.976 172.713 176.094 -0.674 0.000 1.151 27 V CA -1.902 60.141 62.300 -0.429 0.000 0.929 27 V CB 2.711 34.422 31.823 -0.186 0.000 1.030 27 V HN 0.672 nan 8.190 nan 0.000 0.427 28 P HA 0.256 nan 4.420 nan 0.000 0.271 28 P C -0.111 176.945 177.300 -0.407 0.000 1.216 28 P CA 0.239 62.790 63.100 -0.916 0.000 0.771 28 P CB 0.380 31.584 31.700 -0.826 0.000 0.864 29 T N 0.466 114.867 114.554 -0.255 0.000 2.813 29 T HA 0.245 4.592 4.350 -0.005 0.000 0.297 29 T C 0.180 174.811 174.700 -0.115 0.000 1.036 29 T CA -0.699 61.321 62.100 -0.134 0.000 1.044 29 T CB 0.404 69.233 68.868 -0.065 0.000 0.993 29 T HN 0.198 nan 8.240 nan 0.000 0.535 30 K N 1.834 122.186 120.400 -0.080 0.000 2.174 30 K HA 0.303 4.621 4.320 -0.005 0.000 0.275 30 K C 0.126 176.700 176.600 -0.043 0.000 1.015 30 K CA -0.817 55.433 56.287 -0.062 0.000 0.933 30 K CB 0.499 32.969 32.500 -0.049 0.000 1.025 30 K HN 0.488 nan 8.250 nan 0.000 0.463 31 N N 2.404 121.083 118.700 -0.036 0.000 2.515 31 N HA 0.237 4.974 4.740 -0.005 0.000 0.279 31 N C -2.560 172.938 175.510 -0.020 0.000 1.164 31 N CA -1.773 51.263 53.050 -0.024 0.000 0.982 31 N CB 0.671 39.147 38.487 -0.019 0.000 1.170 31 N HN 0.244 nan 8.380 nan 0.000 0.474 32 P HA 0.007 nan 4.420 nan 0.000 0.261 32 P C -0.833 176.460 177.300 -0.012 0.000 1.183 32 P CA 0.586 63.679 63.100 -0.012 0.000 0.761 32 P CB 0.214 31.909 31.700 -0.009 0.000 0.785 33 D N 2.690 123.083 120.400 -0.013 0.000 3.830 33 D HA -0.105 4.533 4.640 -0.005 0.000 0.247 33 D C 0.834 177.125 176.300 -0.015 0.000 1.073 33 D CA 1.917 55.910 54.000 -0.012 0.000 1.116 33 D CB -1.179 39.615 40.800 -0.009 0.000 0.909 33 D HN 0.754 nan 8.370 nan 0.000 0.418 34 G N 0.330 109.119 108.800 -0.018 0.000 2.637 34 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.211 34 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.211 34 G C 0.605 175.487 174.900 -0.031 0.000 1.213 34 G CA 0.728 45.815 45.100 -0.022 0.000 1.207 34 G HN 0.458 nan 8.290 nan 0.000 0.559 35 T N 0.147 114.680 114.554 -0.035 0.000 3.254 35 T HA 0.459 4.806 4.350 -0.005 0.000 0.267 35 T C 0.675 175.357 174.700 -0.030 0.000 0.946 35 T CA 1.216 63.300 62.100 -0.028 0.000 0.991 35 T CB 0.414 69.269 68.868 -0.022 0.000 1.205 35 T HN 0.880 nan 8.240 nan 0.000 0.494 36 M N 1.959 121.534 119.600 -0.040 0.000 2.457 36 M HA 0.581 5.059 4.480 -0.005 0.000 0.300 36 M C -1.874 174.388 176.300 -0.063 0.000 1.141 36 M CA -0.638 54.626 55.300 -0.059 0.000 0.901 36 M CB 2.094 34.646 32.600 -0.080 0.000 1.687 36 M HN -0.067 nan 8.290 nan 0.000 0.449 37 N N 3.836 122.496 118.700 -0.066 0.000 2.406 37 N HA 0.201 4.939 4.740 -0.005 0.000 0.265 37 N C 0.075 175.539 175.510 -0.076 0.000 1.203 37 N CA 0.156 53.177 53.050 -0.049 0.000 0.945 37 N CB 0.035 38.503 38.487 -0.031 0.000 1.165 37 N HN 0.796 nan 8.380 nan 0.000 0.485 38 L N 2.584 123.786 121.223 -0.036 0.000 2.567 38 L HA 0.217 4.555 4.340 -0.005 0.000 0.225 38 L C 1.255 178.225 176.870 0.166 0.000 1.119 38 L CA 0.404 55.243 54.840 -0.002 0.000 0.871 38 L CB 0.052 42.112 42.059 0.003 0.000 1.036 38 L HN 0.563 nan 8.230 nan 0.000 0.459 39 M N -0.221 119.461 119.600 0.138 0.000 2.637 39 M HA 0.197 4.674 4.480 -0.005 0.000 0.286 39 M C -0.397 176.105 176.300 0.336 0.000 1.246 39 M CA 0.166 55.594 55.300 0.213 0.000 0.978 39 M CB -0.009 32.661 32.600 0.116 0.000 1.417 39 M HN 0.063 nan 8.290 nan 0.000 0.487 40 N N 0.220 119.167 118.700 0.412 0.000 2.600 40 N HA 0.204 4.941 4.740 -0.005 0.000 0.272 40 N C -2.587 173.138 175.510 0.358 0.000 1.095 40 N CA -0.068 53.170 53.050 0.313 0.000 0.993 40 N CB 1.325 39.882 38.487 0.117 0.000 1.603 40 N HN 0.041 nan 8.380 nan 0.000 0.526 41 W N 1.530 122.835 121.300 0.008 0.000 2.656 41 W HA 0.438 5.096 4.660 -0.004 0.000 0.327 41 W C 0.076 176.554 176.519 -0.069 0.000 1.041 41 W CA -0.520 56.807 57.345 -0.030 0.000 1.229 41 W CB 1.160 30.615 29.460 -0.008 0.000 1.397 41 W HN 0.288 nan 8.180 nan 0.000 0.479 42 E N 2.315 122.566 120.200 0.086 0.000 2.089 42 E HA 0.441 4.789 4.350 -0.005 0.000 0.284 42 E C -0.717 175.912 176.600 0.048 0.000 1.023 42 E CA -0.093 56.330 56.400 0.039 0.000 0.819 42 E CB 0.534 30.232 29.700 -0.004 0.000 1.076 42 E HN 0.255 nan 8.360 nan 0.000 0.396 43 C N 2.592 121.915 119.300 0.038 0.000 2.779 43 C HA 0.925 5.382 4.460 -0.005 0.000 0.314 43 C C -0.213 174.790 174.990 0.021 0.000 1.231 43 C CA -0.678 58.356 59.018 0.027 0.000 1.652 43 C CB 1.260 28.996 27.740 -0.006 0.000 2.198 43 C HN 0.795 nan 8.230 nan 0.000 0.483 44 A N 1.492 124.334 122.820 0.037 0.000 2.486 44 A HA 0.921 5.238 4.320 -0.005 0.000 0.300 44 A C -1.413 176.131 177.584 -0.068 0.000 1.048 44 A CA -0.346 51.694 52.037 0.005 0.000 0.696 44 A CB 0.819 19.809 19.000 -0.016 0.000 1.278 44 A HN 0.790 nan 8.150 nan 0.000 0.405 45 I N 2.761 123.267 120.570 -0.107 0.000 2.447 45 I HA 0.415 4.583 4.170 -0.005 0.000 0.287 45 I C -2.564 173.394 176.117 -0.265 0.000 1.023 45 I CA -2.104 59.005 61.300 -0.320 0.000 1.083 45 I CB 2.919 40.894 38.000 -0.042 0.000 1.245 45 I HN 0.367 nan 8.210 nan 0.000 0.434 46 P HA 0.215 nan 4.420 nan 0.000 0.297 46 P C 0.046 177.334 177.300 -0.020 0.000 1.331 46 P CA -0.276 62.693 63.100 -0.217 0.000 0.803 46 P CB 1.200 32.797 31.700 -0.171 0.000 0.929 47 G N 3.660 112.587 108.800 0.211 0.000 2.313 47 G HA2 0.031 3.988 3.960 -0.005 0.000 0.250 47 G HA3 0.031 3.988 3.960 -0.005 0.000 0.250 47 G C 0.048 175.102 174.900 0.256 0.000 1.281 47 G CA -0.352 44.965 45.100 0.361 0.000 0.917 47 G HN 0.459 nan 8.290 nan 0.000 0.501 48 K N 1.352 121.882 120.400 0.216 0.000 2.527 48 K HA 0.005 4.323 4.320 -0.005 0.000 0.278 48 K C 1.059 177.774 176.600 0.192 0.000 0.981 48 K CA 0.022 56.426 56.287 0.194 0.000 1.009 48 K CB 0.342 32.946 32.500 0.173 0.000 0.895 48 K HN 0.647 nan 8.250 nan 0.000 0.493 49 K N 1.723 122.218 120.400 0.158 0.000 2.219 49 K HA 0.210 4.527 4.320 -0.005 0.000 0.258 49 K C 0.742 177.420 176.600 0.130 0.000 1.008 49 K CA 0.390 56.759 56.287 0.137 0.000 0.928 49 K CB 0.835 33.400 32.500 0.109 0.000 0.983 49 K HN 0.671 nan 8.250 nan 0.000 0.484 50 G N 0.139 109.010 108.800 0.119 0.000 2.176 50 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.253 50 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.253 50 G C 0.196 175.174 174.900 0.130 0.000 0.979 50 G CA 0.560 45.724 45.100 0.107 0.000 0.641 50 G HN 1.183 nan 8.290 nan 0.000 0.530 51 T N -2.445 112.212 114.554 0.173 0.000 2.923 51 T HA 0.742 5.089 4.350 -0.005 0.000 0.281 51 T C -0.834 173.986 174.700 0.199 0.000 0.995 51 T CA -0.862 61.374 62.100 0.227 0.000 0.985 51 T CB 2.688 71.758 68.868 0.337 0.000 1.114 51 T HN -0.059 nan 8.240 nan 0.000 0.548 52 P HA -0.000 nan 4.420 nan 0.000 0.221 52 P C 0.627 177.936 177.300 0.014 0.000 1.150 52 P CA 0.948 64.072 63.100 0.040 0.000 0.800 52 P CB -0.164 31.499 31.700 -0.063 0.000 0.787 53 W N 1.249 122.637 121.300 0.147 0.000 2.961 53 W HA 0.080 4.738 4.660 -0.004 0.000 0.240 53 W C 1.099 177.761 176.519 0.238 0.000 1.305 53 W CA -0.104 57.376 57.345 0.225 0.000 1.465 53 W CB -0.612 28.972 29.460 0.206 0.000 1.135 53 W HN 0.042 nan 8.180 nan 0.000 0.688 54 E N 0.976 121.370 120.200 0.322 0.000 2.414 54 E HA 0.214 4.561 4.350 -0.005 0.000 0.263 54 E C 1.026 177.719 176.600 0.154 0.000 1.000 54 E CA 0.893 57.419 56.400 0.210 0.000 0.914 54 E CB 0.296 30.087 29.700 0.152 0.000 0.948 54 E HN 0.221 nan 8.360 nan 0.000 0.444 55 G N 2.610 111.475 108.800 0.108 0.000 2.401 55 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.283 55 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.283 55 G C 0.034 174.948 174.900 0.023 0.000 1.117 55 G CA -0.013 45.121 45.100 0.056 0.000 1.051 55 G HN 0.910 nan 8.290 nan 0.000 0.510 56 G N -1.209 107.549 108.800 -0.069 0.000 2.616 56 G HA2 0.675 4.632 3.960 -0.005 0.000 0.294 56 G HA3 0.675 4.632 3.960 -0.005 0.000 0.294 56 G C -1.318 173.173 174.900 -0.682 0.000 1.489 56 G CA -0.384 44.528 45.100 -0.314 0.000 0.836 56 G HN 1.274 nan 8.290 nan 0.000 0.527 57 L N 1.198 121.963 121.223 -0.764 0.000 2.415 57 L HA 0.707 5.044 4.340 -0.005 0.000 0.268 57 L C -1.426 174.985 176.870 -0.766 0.000 0.984 57 L CA -0.851 53.599 54.840 -0.650 0.000 0.853 57 L CB 0.706 42.608 42.059 -0.262 0.000 1.215 57 L HN 0.396 nan 8.230 nan 0.000 0.419 58 F N 3.916 123.718 119.950 -0.245 0.000 2.404 58 F HA 0.478 5.002 4.527 -0.005 0.000 0.354 58 F C 0.378 176.112 175.800 -0.110 0.000 1.122 58 F CA -0.654 57.102 58.000 -0.405 0.000 1.080 58 F CB 1.014 39.801 39.000 -0.356 0.000 1.131 58 F HN 0.292 nan 8.300 nan 0.000 0.471 59 K N 4.903 125.317 120.400 0.023 0.000 2.143 59 K HA 0.623 4.941 4.320 -0.005 0.000 0.272 59 K C -1.171 175.580 176.600 0.252 0.000 1.001 59 K CA -0.640 55.712 56.287 0.108 0.000 0.915 59 K CB 0.960 33.487 32.500 0.045 0.000 1.047 59 K HN 0.670 nan 8.250 nan 0.000 0.458 60 L N 1.062 122.331 121.223 0.075 0.000 2.445 60 L HA 0.587 4.924 4.340 -0.005 0.000 0.262 60 L C -0.837 175.972 176.870 -0.101 0.000 0.974 60 L CA -0.878 53.896 54.840 -0.110 0.000 0.822 60 L CB 1.068 42.782 42.059 -0.575 0.000 1.339 60 L HN 0.688 nan 8.230 nan 0.000 0.409 61 R N 2.248 122.687 120.500 -0.103 0.000 2.500 61 R HA 0.712 5.049 4.340 -0.005 0.000 0.275 61 R C -0.763 175.438 176.300 -0.166 0.000 1.051 61 R CA -0.483 55.568 56.100 -0.081 0.000 1.088 61 R CB 1.081 31.350 30.300 -0.052 0.000 1.063 61 R HN 0.917 nan 8.270 nan 0.000 0.511 62 M N 5.116 124.629 119.600 -0.145 0.000 1.996 62 M HA 0.301 4.778 4.480 -0.005 0.000 0.268 62 M C -1.840 174.212 176.300 -0.414 0.000 0.888 62 M CA -0.416 54.683 55.300 -0.335 0.000 0.939 62 M CB 0.918 33.311 32.600 -0.345 0.000 1.736 62 M HN 0.433 nan 8.290 nan 0.000 0.407 63 L N 4.241 125.203 121.223 -0.435 0.000 2.312 63 L HA 0.562 4.899 4.340 -0.005 0.000 0.281 63 L C -1.165 175.367 176.870 -0.564 0.000 1.070 63 L CA -0.257 54.391 54.840 -0.319 0.000 0.805 63 L CB 1.060 43.013 42.059 -0.176 0.000 1.174 63 L HN 0.522 nan 8.230 nan 0.000 0.434 64 F N 1.855 121.686 119.950 -0.198 0.000 2.482 64 F HA 0.463 4.986 4.527 -0.005 0.000 0.331 64 F C 0.351 176.076 175.800 -0.126 0.000 1.115 64 F CA -0.847 57.002 58.000 -0.252 0.000 0.955 64 F CB 1.396 40.149 39.000 -0.412 0.000 1.136 64 F HN 0.307 nan 8.300 nan 0.000 0.452 65 K N 1.297 121.739 120.400 0.070 0.000 2.107 65 K HA 0.170 4.487 4.320 -0.005 0.000 0.251 65 K C 0.003 176.678 176.600 0.125 0.000 1.012 65 K CA -0.467 55.858 56.287 0.064 0.000 0.920 65 K CB 0.683 33.193 32.500 0.017 0.000 1.033 65 K HN 0.543 nan 8.250 nan 0.000 0.478 66 D N 0.882 121.334 120.400 0.087 0.000 2.264 66 D HA -0.106 4.531 4.640 -0.005 0.000 0.208 66 D C 0.578 176.942 176.300 0.107 0.000 0.966 66 D CA 1.180 55.235 54.000 0.092 0.000 0.864 66 D CB 0.017 40.851 40.800 0.057 0.000 0.933 66 D HN 0.483 nan 8.370 nan 0.000 0.499 67 D N -0.534 119.926 120.400 0.099 0.000 2.144 67 D HA -0.157 4.481 4.640 -0.005 0.000 0.199 67 D C 0.383 176.763 176.300 0.133 0.000 0.984 67 D CA 0.485 54.540 54.000 0.091 0.000 0.834 67 D CB -0.349 40.489 40.800 0.062 0.000 0.955 67 D HN 0.285 nan 8.370 nan 0.000 0.465 68 Y N 1.961 122.298 120.300 0.061 0.000 3.032 68 Y HA -0.076 4.472 4.550 -0.003 0.000 0.344 68 Y C -1.702 174.265 175.900 0.112 0.000 1.273 68 Y CA -1.127 57.040 58.100 0.112 0.000 1.588 68 Y CB 0.761 39.311 38.460 0.149 0.000 1.209 68 Y HN 0.021 nan 8.280 nan 0.000 0.597 69 P HA -0.011 nan 4.420 nan 0.000 0.257 69 P C 1.166 178.517 177.300 0.085 0.000 1.281 69 P CA 0.922 63.645 63.100 -0.628 0.000 0.826 69 P CB 0.359 31.698 31.700 -0.602 0.000 1.237 70 S N 0.254 116.006 115.700 0.087 0.000 2.368 70 S HA -0.069 4.398 4.470 -0.005 0.000 0.225 70 S C 1.096 175.865 174.600 0.281 0.000 1.030 70 S CA 1.186 59.487 58.200 0.169 0.000 0.999 70 S CB -0.850 62.399 63.200 0.082 0.000 0.844 70 S HN 0.345 nan 8.310 nan 0.000 0.459 71 S N 1.765 117.540 115.700 0.124 0.000 2.593 71 S HA 0.706 5.174 4.470 -0.005 0.000 0.297 71 S C -2.828 171.436 174.600 -0.560 0.000 1.112 71 S CA -1.741 56.384 58.200 -0.125 0.000 1.043 71 S CB 1.721 64.868 63.200 -0.087 0.000 1.054 71 S HN 0.343 nan 8.310 nan 0.000 0.516 72 P HA 0.378 nan 4.420 nan 0.000 0.274 72 P C -2.716 174.150 177.300 -0.723 0.000 1.256 72 P CA -1.645 60.452 63.100 -1.671 0.000 0.795 72 P CB -0.637 30.245 31.700 -1.364 0.000 1.038 73 P HA 0.202 nan 4.420 nan 0.000 0.277 73 P C -0.588 176.379 177.300 -0.556 0.000 1.240 73 P CA -0.218 62.419 63.100 -0.771 0.000 0.798 73 P CB 0.706 31.657 31.700 -1.248 0.000 0.979 74 K N 1.250 121.371 120.400 -0.465 0.000 2.276 74 K HA 0.372 4.689 4.320 -0.005 0.000 0.283 74 K C -0.531 175.852 176.600 -0.361 0.000 1.044 74 K CA -0.363 55.728 56.287 -0.326 0.000 0.944 74 K CB 0.316 32.675 32.500 -0.236 0.000 1.012 74 K HN 0.429 nan 8.250 nan 0.000 0.472 75 C N 3.350 122.469 119.300 -0.302 0.000 2.301 75 C HA 0.335 4.792 4.460 -0.005 0.000 0.323 75 C C -0.161 174.657 174.990 -0.286 0.000 1.265 75 C CA -0.947 57.869 59.018 -0.337 0.000 1.503 75 C CB -0.143 27.378 27.740 -0.366 0.000 2.195 75 C HN 0.716 nan 8.230 nan 0.000 0.477 76 K N 2.439 122.681 120.400 -0.264 0.000 2.323 76 K HA 0.488 4.805 4.320 -0.005 0.000 0.259 76 K C -1.069 175.430 176.600 -0.169 0.000 0.947 76 K CA -0.403 55.789 56.287 -0.158 0.000 0.819 76 K CB 1.477 33.933 32.500 -0.073 0.000 1.109 76 K HN 0.457 nan 8.250 nan 0.000 0.429 77 F N 2.266 122.201 119.950 -0.025 0.000 2.467 77 F HA 0.078 4.602 4.527 -0.005 0.000 0.362 77 F C 0.650 176.458 175.800 0.013 0.000 1.090 77 F CA 0.128 58.119 58.000 -0.015 0.000 1.202 77 F CB 0.678 39.669 39.000 -0.014 0.000 1.113 77 F HN 0.357 nan 8.300 nan 0.000 0.541 78 E N 5.941 126.278 120.200 0.228 0.000 2.141 78 E HA 0.278 4.625 4.350 -0.005 0.000 0.259 78 E C -2.249 174.455 176.600 0.172 0.000 0.883 78 E CA -1.944 54.550 56.400 0.158 0.000 0.744 78 E CB 1.301 31.058 29.700 0.095 0.000 1.150 78 E HN 0.287 nan 8.360 nan 0.000 0.420 79 P HA 0.288 nan 4.420 nan 0.000 0.279 79 P C -2.673 174.745 177.300 0.197 0.000 1.276 79 P CA -2.005 61.203 63.100 0.181 0.000 0.801 79 P CB -0.202 31.607 31.700 0.182 0.000 1.127 80 P HA 0.014 nan 4.420 nan 0.000 0.263 80 P C -0.402 176.992 177.300 0.156 0.000 1.168 80 P CA 1.027 64.232 63.100 0.175 0.000 0.759 80 P CB 0.126 31.916 31.700 0.149 0.000 0.782 81 L N 3.373 124.659 121.223 0.105 0.000 2.331 81 L HA 0.435 4.772 4.340 -0.005 0.000 0.275 81 L C 0.423 177.375 176.870 0.136 0.000 1.022 81 L CA -1.033 53.822 54.840 0.025 0.000 0.812 81 L CB 1.012 42.840 42.059 -0.384 0.000 1.257 81 L HN 0.307 nan 8.230 nan 0.000 0.435 82 F N 3.938 123.914 119.950 0.043 0.000 2.462 82 F HA 0.254 4.779 4.527 -0.004 0.000 0.360 82 F C -0.191 175.720 175.800 0.185 0.000 1.134 82 F CA 0.367 58.413 58.000 0.078 0.000 1.148 82 F CB -0.191 38.813 39.000 0.008 0.000 1.147 82 F HN 0.368 nan 8.300 nan 0.000 0.550 83 H N 7.936 126.790 119.070 -0.360 0.000 3.151 83 H HA 0.165 4.718 4.556 -0.005 0.000 0.333 83 H C -2.405 172.780 175.328 -0.238 0.000 1.093 83 H CA -1.210 54.688 56.048 -0.250 0.000 1.342 83 H CB 2.529 32.224 29.762 -0.110 0.000 1.983 83 H HN 0.268 nan 8.280 nan 0.000 0.503 84 P HA -0.118 nan 4.420 nan 0.000 0.217 84 P C 0.347 177.628 177.300 -0.032 0.000 1.148 84 P CA 1.374 64.382 63.100 -0.153 0.000 0.828 84 P CB 0.451 31.964 31.700 -0.312 0.000 0.783 85 N N -1.285 117.494 118.700 0.130 0.000 2.336 85 N HA 0.087 4.825 4.740 -0.005 0.000 0.189 85 N C -0.364 175.074 175.510 -0.120 0.000 1.113 85 N CA -0.070 52.979 53.050 -0.002 0.000 0.858 85 N CB 0.363 38.871 38.487 0.034 0.000 0.970 85 N HN -0.041 nan 8.380 nan 0.000 0.471 86 V N 1.778 121.667 119.914 -0.041 0.000 2.384 86 V HA 0.223 4.340 4.120 -0.005 0.000 0.287 86 V C -0.518 175.567 176.094 -0.016 0.000 1.020 86 V CA -0.888 61.392 62.300 -0.032 0.000 0.850 86 V CB 0.354 32.226 31.823 0.082 0.000 0.987 86 V HN 0.120 nan 8.190 nan 0.000 0.436 87 Y N 6.226 126.558 120.300 0.054 0.000 2.597 87 Y HA 0.126 4.673 4.550 -0.005 0.000 0.336 87 Y C -1.164 174.773 175.900 0.061 0.000 1.216 87 Y CA -1.376 56.749 58.100 0.041 0.000 1.463 87 Y CB 0.104 38.575 38.460 0.018 0.000 1.303 87 Y HN 0.509 nan 8.280 nan 0.000 0.576 88 P HA -0.153 nan 4.420 nan 0.000 0.229 88 P C 0.925 178.306 177.300 0.134 0.000 1.150 88 P CA 1.799 64.996 63.100 0.161 0.000 0.765 88 P CB 0.144 31.923 31.700 0.133 0.000 0.783 89 S N -2.522 113.260 115.700 0.136 0.000 2.556 89 S HA 0.335 4.802 4.470 -0.005 0.000 0.216 89 S C 1.604 176.271 174.600 0.113 0.000 0.970 89 S CA 0.516 58.770 58.200 0.090 0.000 0.912 89 S CB -0.614 62.604 63.200 0.030 0.000 0.790 89 S HN 0.245 nan 8.310 nan 0.000 0.504 90 G N 0.505 109.405 108.800 0.168 0.000 2.195 90 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.224 90 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.224 90 G C 0.132 175.141 174.900 0.181 0.000 0.990 90 G CA -0.025 45.196 45.100 0.201 0.000 0.639 90 G HN 0.607 nan 8.290 nan 0.000 0.514 91 T N 2.105 116.758 114.554 0.165 0.000 2.799 91 T HA 0.447 4.794 4.350 -0.005 0.000 0.296 91 T C 0.765 175.547 174.700 0.136 0.000 0.947 91 T CA 0.027 62.201 62.100 0.123 0.000 1.141 91 T CB 1.962 70.919 68.868 0.148 0.000 0.891 91 T HN 0.560 nan 8.240 nan 0.000 0.533 92 V N 3.726 123.626 119.914 -0.024 0.000 2.479 92 V HA 0.100 4.217 4.120 -0.005 0.000 0.281 92 V C 0.909 176.965 176.094 -0.064 0.000 1.031 92 V CA -0.856 61.401 62.300 -0.073 0.000 1.038 92 V CB 0.273 31.987 31.823 -0.182 0.000 0.981 92 V HN 1.097 nan 8.190 nan 0.000 0.478 93 C N 8.497 127.719 119.300 -0.130 0.000 2.246 93 C HA 0.824 5.281 4.460 -0.005 0.000 0.329 93 C C -0.632 174.296 174.990 -0.102 0.000 1.221 93 C CA -0.372 58.568 59.018 -0.130 0.000 1.697 93 C CB -0.541 26.973 27.740 -0.376 0.000 2.312 93 C HN 0.846 nan 8.230 nan 0.000 0.509 94 L N 5.598 126.789 121.223 -0.054 0.000 2.545 94 L HA 0.446 4.783 4.340 -0.005 0.000 0.258 94 L C 1.170 178.039 176.870 -0.002 0.000 0.942 94 L CA 0.547 55.365 54.840 -0.037 0.000 0.855 94 L CB 1.930 43.962 42.059 -0.045 0.000 1.374 94 L HN 0.849 nan 8.230 nan 0.000 0.411 95 S N 3.665 119.370 115.700 0.008 0.000 2.368 95 S HA -0.250 4.217 4.470 -0.005 0.000 0.226 95 S C 1.762 176.402 174.600 0.067 0.000 1.044 95 S CA 1.900 60.119 58.200 0.031 0.000 1.062 95 S CB -1.061 62.153 63.200 0.022 0.000 0.931 95 S HN 0.776 nan 8.310 nan 0.000 0.440 96 I N -1.535 119.081 120.570 0.075 0.000 3.010 96 I HA 0.168 4.335 4.170 -0.005 0.000 0.271 96 I C 1.630 177.895 176.117 0.245 0.000 1.293 96 I CA 0.929 62.316 61.300 0.145 0.000 1.452 96 I CB -0.211 37.857 38.000 0.114 0.000 1.082 96 I HN 0.197 nan 8.210 nan 0.000 0.484 97 L N 0.718 122.010 121.223 0.116 0.000 2.808 97 L HA 0.399 4.736 4.340 -0.005 0.000 0.246 97 L C 0.379 177.233 176.870 -0.027 0.000 1.153 97 L CA 0.250 55.103 54.840 0.022 0.000 0.956 97 L CB -0.234 41.793 42.059 -0.052 0.000 1.270 97 L HN 0.176 nan 8.230 nan 0.000 0.528 98 E N 0.316 120.545 120.200 0.048 0.000 2.174 98 E HA 0.074 4.421 4.350 -0.005 0.000 0.282 98 E C 0.400 177.049 176.600 0.081 0.000 0.992 98 E CA -0.305 56.114 56.400 0.033 0.000 0.803 98 E CB 1.666 31.391 29.700 0.041 0.000 1.090 98 E HN 0.056 nan 8.360 nan 0.000 0.396 99 E N 2.437 122.650 120.200 0.021 0.000 2.035 99 E HA -0.217 4.131 4.350 -0.005 0.000 0.204 99 E C 0.700 177.375 176.600 0.126 0.000 1.025 99 E CA 1.675 58.108 56.400 0.055 0.000 0.835 99 E CB 0.160 29.857 29.700 -0.006 0.000 0.764 99 E HN 0.546 nan 8.360 nan 0.000 0.457 100 D N -0.812 119.632 120.400 0.073 0.000 2.460 100 D HA 0.062 4.700 4.640 -0.005 0.000 0.229 100 D C 0.845 177.179 176.300 0.057 0.000 1.170 100 D CA 0.095 54.133 54.000 0.064 0.000 0.827 100 D CB 0.230 41.053 40.800 0.038 0.000 0.973 100 D HN 0.089 nan 8.370 nan 0.000 0.496 101 K N -0.344 120.100 120.400 0.075 0.000 2.602 101 K HA 0.147 4.464 4.320 -0.005 0.000 0.245 101 K C 0.226 176.863 176.600 0.062 0.000 1.288 101 K CA -0.136 56.185 56.287 0.057 0.000 0.782 101 K CB 0.384 32.913 32.500 0.048 0.000 1.694 101 K HN -0.160 nan 8.250 nan 0.000 0.384 102 D N -0.354 120.098 120.400 0.086 0.000 2.469 102 D HA 0.056 4.693 4.640 -0.005 0.000 0.215 102 D C -1.014 175.352 176.300 0.110 0.000 1.154 102 D CA -0.354 53.688 54.000 0.069 0.000 0.832 102 D CB 0.481 41.310 40.800 0.048 0.000 1.008 102 D HN 0.198 nan 8.370 nan 0.000 0.506 103 W N 2.084 123.374 121.300 -0.018 0.000 2.190 103 W HA 0.330 4.989 4.660 -0.002 0.000 0.330 103 W C -0.587 175.918 176.519 -0.024 0.000 1.299 103 W CA 0.013 57.347 57.345 -0.019 0.000 1.215 103 W CB 0.512 29.963 29.460 -0.016 0.000 1.147 103 W HN -0.209 nan 8.180 nan 0.000 0.563 104 R N 5.208 125.073 120.500 -1.057 0.000 2.673 104 R HA 0.216 4.553 4.340 -0.005 0.000 0.281 104 R C -1.791 173.709 176.300 -1.333 0.000 0.991 104 R CA -1.559 54.004 56.100 -0.895 0.000 0.896 104 R CB 2.041 32.060 30.300 -0.468 0.000 1.201 104 R HN 0.166 nan 8.270 nan 0.000 0.457 105 P HA -0.137 nan 4.420 nan 0.000 0.222 105 P C 0.614 177.655 177.300 -0.431 0.000 1.147 105 P CA 0.984 63.786 63.100 -0.498 0.000 0.790 105 P CB 0.306 31.872 31.700 -0.224 0.000 0.780 106 A N -0.650 121.927 122.820 -0.404 0.000 2.014 106 A HA -0.029 4.288 4.320 -0.005 0.000 0.218 106 A C 1.165 178.601 177.584 -0.246 0.000 1.163 106 A CA 0.231 52.112 52.037 -0.259 0.000 0.652 106 A CB -1.186 17.697 19.000 -0.195 0.000 0.808 106 A HN 0.122 nan 8.150 nan 0.000 0.449 107 I N 2.558 122.879 120.570 -0.416 0.000 2.742 107 I HA -0.023 4.144 4.170 -0.005 0.000 0.287 107 I C 1.204 177.315 176.117 -0.010 0.000 1.186 107 I CA 0.077 61.224 61.300 -0.256 0.000 1.417 107 I CB 0.435 38.210 38.000 -0.375 0.000 1.377 107 I HN 0.376 nan 8.210 nan 0.000 0.556 108 T N 3.453 118.034 114.554 0.045 0.000 2.828 108 T HA 0.318 4.665 4.350 -0.005 0.000 0.290 108 T C 1.351 176.132 174.700 0.136 0.000 1.019 108 T CA -0.612 61.554 62.100 0.109 0.000 1.031 108 T CB 1.220 70.144 68.868 0.094 0.000 1.001 108 T HN 0.423 nan 8.240 nan 0.000 0.531 109 I N 0.623 121.246 120.570 0.089 0.000 2.226 109 I HA -0.129 4.038 4.170 -0.005 0.000 0.245 109 I C 2.882 179.014 176.117 0.026 0.000 1.100 109 I CA 1.396 62.678 61.300 -0.030 0.000 1.374 109 I CB -0.435 37.391 38.000 -0.291 0.000 1.057 109 I HN 0.838 nan 8.210 nan 0.000 0.413 110 K N 1.055 121.555 120.400 0.168 0.000 2.034 110 K HA -0.299 4.018 4.320 -0.005 0.000 0.214 110 K C 2.099 178.788 176.600 0.148 0.000 1.051 110 K CA 2.080 58.548 56.287 0.303 0.000 0.931 110 K CB -0.150 32.526 32.500 0.293 0.000 0.715 110 K HN 0.395 nan 8.250 nan 0.000 0.446 111 Q N 0.034 119.894 119.800 0.101 0.000 2.224 111 Q HA -0.088 4.249 4.340 -0.005 0.000 0.203 111 Q C 2.152 178.197 176.000 0.075 0.000 0.970 111 Q CA 1.175 57.019 55.803 0.068 0.000 0.865 111 Q CB -0.023 28.743 28.738 0.046 0.000 0.922 111 Q HN 0.414 nan 8.270 nan 0.000 0.445 112 I N -0.021 120.600 120.570 0.085 0.000 2.163 112 I HA -0.278 3.889 4.170 -0.005 0.000 0.240 112 I C 1.771 177.921 176.117 0.054 0.000 1.081 112 I CA 0.838 62.176 61.300 0.064 0.000 1.353 112 I CB -0.173 37.848 38.000 0.035 0.000 1.054 112 I HN 0.181 nan 8.210 nan 0.000 0.407 113 L N 0.136 121.410 121.223 0.085 0.000 2.083 113 L HA -0.188 4.149 4.340 -0.005 0.000 0.209 113 L C 2.344 179.393 176.870 0.299 0.000 1.083 113 L CA 1.758 56.717 54.840 0.198 0.000 0.752 113 L CB -0.817 41.431 42.059 0.314 0.000 0.899 113 L HN 0.195 nan 8.230 nan 0.000 0.433 114 L N -1.270 120.062 121.223 0.183 0.000 2.056 114 L HA -0.127 4.210 4.340 -0.005 0.000 0.207 114 L C 2.504 179.444 176.870 0.116 0.000 1.078 114 L CA 1.371 56.299 54.840 0.146 0.000 0.749 114 L CB -1.096 40.987 42.059 0.040 0.000 0.901 114 L HN 0.390 nan 8.230 nan 0.000 0.433 115 G N 0.038 108.883 108.800 0.076 0.000 2.450 115 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.220 115 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.220 115 G C 1.556 176.467 174.900 0.018 0.000 1.130 115 G CA 0.769 45.894 45.100 0.042 0.000 0.760 115 G HN 0.320 nan 8.290 nan 0.000 0.557 116 I N -0.198 120.386 120.570 0.024 0.000 2.286 116 I HA -0.133 4.034 4.170 -0.005 0.000 0.245 116 I C 2.793 178.901 176.117 -0.016 0.000 1.104 116 I CA 1.047 62.334 61.300 -0.021 0.000 1.397 116 I CB -0.293 37.685 38.000 -0.037 0.000 1.072 116 I HN 0.215 nan 8.210 nan 0.000 0.417 117 Q N 1.214 121.063 119.800 0.082 0.000 2.096 117 Q HA -0.292 4.045 4.340 -0.005 0.000 0.204 117 Q C 2.050 178.048 176.000 -0.002 0.000 0.982 117 Q CA 1.871 57.724 55.803 0.083 0.000 0.850 117 Q CB -0.037 28.872 28.738 0.285 0.000 0.901 117 Q HN 0.482 nan 8.270 nan 0.000 0.422 118 E N -0.108 120.106 120.200 0.024 0.000 2.427 118 E HA -0.073 4.274 4.350 -0.005 0.000 0.196 118 E C 1.822 178.395 176.600 -0.044 0.000 1.028 118 E CA -0.023 56.379 56.400 0.002 0.000 0.864 118 E CB 0.084 29.802 29.700 0.030 0.000 0.813 118 E HN 0.399 nan 8.360 nan 0.000 0.514 119 L N 0.610 121.782 121.223 -0.085 0.000 2.418 119 L HA -0.031 4.306 4.340 -0.005 0.000 0.218 119 L C 1.850 178.621 176.870 -0.165 0.000 1.125 119 L CA 0.218 54.990 54.840 -0.113 0.000 0.835 119 L CB 0.050 42.020 42.059 -0.148 0.000 0.953 119 L HN 0.265 nan 8.230 nan 0.000 0.454 120 L N -0.295 120.726 121.223 -0.336 0.000 1.955 120 L HA -0.307 4.031 4.340 -0.005 0.000 0.213 120 L C 2.188 178.688 176.870 -0.617 0.000 1.072 120 L CA 2.194 56.591 54.840 -0.737 0.000 0.755 120 L CB -0.694 40.695 42.059 -1.117 0.000 0.888 120 L HN 0.389 nan 8.230 nan 0.000 0.432 121 N N -0.681 117.773 118.700 -0.411 0.000 2.250 121 N HA -0.082 4.655 4.740 -0.005 0.000 0.181 121 N C 0.051 175.641 175.510 0.134 0.000 1.017 121 N CA 0.267 53.348 53.050 0.051 0.000 0.866 121 N CB 0.403 39.010 38.487 0.199 0.000 0.985 121 N HN 0.320 nan 8.380 nan 0.000 0.429 122 E N 1.826 122.052 120.200 0.042 0.000 1.993 122 E HA 0.225 4.573 4.350 -0.005 0.000 0.271 122 E C -2.369 174.222 176.600 -0.014 0.000 1.008 122 E CA -1.871 54.549 56.400 0.034 0.000 0.814 122 E CB 1.525 31.245 29.700 0.033 0.000 1.098 122 E HN 0.322 nan 8.360 nan 0.000 0.407 123 P HA 0.171 nan 4.420 nan 0.000 0.283 123 P C -0.743 176.470 177.300 -0.145 0.000 1.271 123 P CA -0.918 62.081 63.100 -0.168 0.000 0.841 123 P CB 0.817 32.189 31.700 -0.546 0.000 1.122 124 N N 0.728 119.367 118.700 -0.102 0.000 2.949 124 N HA 0.208 4.946 4.740 -0.005 0.000 0.243 124 N C 1.079 176.560 175.510 -0.049 0.000 1.113 124 N CA -0.282 52.733 53.050 -0.058 0.000 0.980 124 N CB -0.804 37.663 38.487 -0.034 0.000 1.256 124 N HN 0.282 nan 8.380 nan 0.000 0.508 125 I N 0.877 121.418 120.570 -0.048 0.000 2.113 125 I HA -0.383 3.785 4.170 -0.005 0.000 0.242 125 I C 2.111 178.313 176.117 0.142 0.000 1.064 125 I CA 1.361 62.678 61.300 0.028 0.000 1.320 125 I CB -0.083 37.942 38.000 0.041 0.000 1.028 125 I HN 0.563 nan 8.210 nan 0.000 0.406 126 Q N 0.272 120.122 119.800 0.082 0.000 2.368 126 Q HA -0.180 4.157 4.340 -0.005 0.000 0.210 126 Q C -0.420 175.603 176.000 0.038 0.000 0.982 126 Q CA 1.106 56.952 55.803 0.072 0.000 0.884 126 Q CB 0.145 28.908 28.738 0.041 0.000 0.933 126 Q HN 0.401 nan 8.270 nan 0.000 0.460 127 D N 1.130 121.542 120.400 0.020 0.000 2.462 127 D HA 0.242 4.880 4.640 -0.005 0.000 0.249 127 D C -2.619 173.653 176.300 -0.048 0.000 1.117 127 D CA -1.743 52.243 54.000 -0.024 0.000 0.900 127 D CB 1.474 42.253 40.800 -0.035 0.000 1.039 127 D HN 0.091 nan 8.370 nan 0.000 0.516 128 P HA 0.401 nan 4.420 nan 0.000 0.294 128 P C -0.281 176.913 177.300 -0.177 0.000 1.294 128 P CA -0.547 62.479 63.100 -0.123 0.000 0.827 128 P CB 2.293 33.791 31.700 -0.336 0.000 0.992 129 A N 2.422 125.112 122.820 -0.216 0.000 2.141 129 A HA 0.124 4.441 4.320 -0.005 0.000 0.201 129 A C 0.713 178.251 177.584 -0.076 0.000 1.344 129 A CA 0.509 52.323 52.037 -0.372 0.000 0.971 129 A CB 0.013 18.484 19.000 -0.882 0.000 1.035 129 A HN 0.556 nan 8.150 nan 0.000 0.480 130 Q N -0.307 119.472 119.800 -0.035 0.000 2.320 130 Q HA 0.603 4.940 4.340 -0.005 0.000 0.268 130 Q C 0.667 176.705 176.000 0.063 0.000 1.023 130 Q CA 0.097 55.926 55.803 0.044 0.000 0.744 130 Q CB 1.755 30.518 28.738 0.042 0.000 1.246 130 Q HN 0.290 nan 8.270 nan 0.000 0.462 131 A N 3.886 126.748 122.820 0.070 0.000 1.859 131 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 131 A C 1.686 179.363 177.584 0.155 0.000 1.209 131 A CA 2.123 54.211 52.037 0.085 0.000 0.639 131 A CB -0.533 18.508 19.000 0.069 0.000 0.835 131 A HN 0.952 nan 8.150 nan 0.000 0.450 132 E N -0.524 119.772 120.200 0.159 0.000 2.070 132 E HA -0.195 4.152 4.350 -0.005 0.000 0.197 132 E C 2.230 178.991 176.600 0.268 0.000 1.004 132 E CA 1.237 57.761 56.400 0.207 0.000 0.805 132 E CB -0.254 29.578 29.700 0.220 0.000 0.744 132 E HN 0.558 nan 8.360 nan 0.000 0.451 133 A N 0.050 122.990 122.820 0.200 0.000 1.930 133 A HA -0.186 4.132 4.320 -0.005 0.000 0.217 133 A C 1.974 179.600 177.584 0.069 0.000 1.175 133 A CA 1.304 53.355 52.037 0.025 0.000 0.627 133 A CB -0.753 17.974 19.000 -0.454 0.000 0.815 133 A HN 0.522 nan 8.150 nan 0.000 0.443 134 Y N 1.308 121.593 120.300 -0.026 0.000 2.109 134 Y HA -0.206 4.341 4.550 -0.005 0.000 0.285 134 Y C 2.693 178.626 175.900 0.055 0.000 1.131 134 Y CA 2.542 60.632 58.100 -0.016 0.000 1.121 134 Y CB -0.709 37.737 38.460 -0.024 0.000 0.987 134 Y HN 0.335 nan 8.280 nan 0.000 0.495 135 T N 1.358 116.092 114.554 0.300 0.000 2.718 135 T HA -0.305 4.042 4.350 -0.005 0.000 0.266 135 T C 1.806 176.569 174.700 0.105 0.000 1.033 135 T CA 2.293 64.515 62.100 0.203 0.000 1.151 135 T CB -0.616 68.362 68.868 0.184 0.000 0.853 135 T HN 0.397 nan 8.240 nan 0.000 0.466 136 I N -0.811 119.845 120.570 0.143 0.000 2.206 136 I HA -0.067 4.100 4.170 -0.005 0.000 0.239 136 I C 2.196 178.350 176.117 0.061 0.000 1.078 136 I CA 1.145 62.536 61.300 0.152 0.000 1.367 136 I CB -0.446 37.748 38.000 0.323 0.000 1.078 136 I HN 0.105 nan 8.210 nan 0.000 0.413 137 Y N 0.911 121.121 120.300 -0.149 0.000 2.446 137 Y HA -0.303 4.245 4.550 -0.005 0.000 0.287 137 Y C 2.348 178.069 175.900 -0.298 0.000 1.159 137 Y CA 1.174 59.074 58.100 -0.332 0.000 1.297 137 Y CB -0.168 37.946 38.460 -0.576 0.000 0.974 137 Y HN 0.238 nan 8.280 nan 0.000 0.557 138 C N 0.666 119.836 119.300 -0.215 0.000 2.626 138 C HA 0.011 4.468 4.460 -0.005 0.000 0.266 138 C C 1.835 176.730 174.990 -0.159 0.000 1.317 138 C CA 0.903 59.778 59.018 -0.238 0.000 1.716 138 C CB -0.993 26.577 27.740 -0.283 0.000 1.819 138 C HN 0.750 nan 8.230 nan 0.000 0.578 139 Q N -1.761 117.961 119.800 -0.131 0.000 2.451 139 Q HA 0.141 4.478 4.340 -0.005 0.000 0.216 139 Q C -0.141 175.813 176.000 -0.077 0.000 0.746 139 Q CA 0.099 55.851 55.803 -0.084 0.000 0.940 139 Q CB -0.058 28.657 28.738 -0.038 0.000 1.311 139 Q HN 0.338 nan 8.270 nan 0.000 0.481 140 N N 0.938 119.603 118.700 -0.059 0.000 2.682 140 N HA 0.237 4.975 4.740 -0.005 0.000 0.252 140 N C 0.233 175.730 175.510 -0.022 0.000 1.081 140 N CA -0.095 52.934 53.050 -0.035 0.000 0.844 140 N CB 1.116 39.601 38.487 -0.003 0.000 1.167 140 N HN 0.114 nan 8.380 nan 0.000 0.523 141 R N 1.265 121.721 120.500 -0.072 0.000 2.096 141 R HA -0.010 4.327 4.340 -0.005 0.000 0.235 141 R C 1.381 177.724 176.300 0.072 0.000 1.127 141 R CA 0.983 57.047 56.100 -0.060 0.000 0.968 141 R CB -0.452 29.758 30.300 -0.149 0.000 0.861 141 R HN 0.335 nan 8.270 nan 0.000 0.440 142 V N 1.758 121.692 119.914 0.034 0.000 2.515 142 V HA -0.156 3.961 4.120 -0.005 0.000 0.250 142 V C 2.180 178.298 176.094 0.039 0.000 1.058 142 V CA 1.467 63.788 62.300 0.035 0.000 1.064 142 V CB -0.380 31.447 31.823 0.008 0.000 0.675 142 V HN 0.223 nan 8.190 nan 0.000 0.461 143 E N -0.447 119.784 120.200 0.051 0.000 2.150 143 E HA -0.224 4.124 4.350 -0.005 0.000 0.193 143 E C 2.005 178.658 176.600 0.090 0.000 0.985 143 E CA 1.366 57.792 56.400 0.045 0.000 0.814 143 E CB -0.282 29.448 29.700 0.049 0.000 0.752 143 E HN 0.796 nan 8.360 nan 0.000 0.466 144 Y N 1.861 122.199 120.300 0.063 0.000 2.337 144 Y HA -0.092 4.456 4.550 -0.005 0.000 0.293 144 Y C 2.141 178.091 175.900 0.083 0.000 1.123 144 Y CA 1.160 59.361 58.100 0.169 0.000 1.201 144 Y CB 0.293 38.890 38.460 0.229 0.000 1.011 144 Y HN -0.120 nan 8.280 nan 0.000 0.545 145 E N 0.806 121.067 120.200 0.100 0.000 2.017 145 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 145 E C 2.001 178.513 176.600 -0.147 0.000 0.997 145 E CA 1.404 57.795 56.400 -0.016 0.000 0.804 145 E CB -0.244 29.485 29.700 0.049 0.000 0.757 145 E HN 0.481 nan 8.360 nan 0.000 0.448 146 K N 0.453 120.786 120.400 -0.111 0.000 2.283 146 K HA -0.045 4.272 4.320 -0.005 0.000 0.202 146 K C 2.125 178.598 176.600 -0.212 0.000 1.048 146 K CA 0.247 56.452 56.287 -0.137 0.000 0.948 146 K CB 0.081 32.525 32.500 -0.094 0.000 0.742 146 K HN -0.074 nan 8.250 nan 0.000 0.458 147 R N 0.698 121.030 120.500 -0.280 0.000 2.081 147 R HA -0.077 4.261 4.340 -0.005 0.000 0.235 147 R C 2.184 178.206 176.300 -0.464 0.000 1.131 147 R CA 0.972 56.809 56.100 -0.438 0.000 0.960 147 R CB -0.569 29.347 30.300 -0.640 0.000 0.856 147 R HN 0.029 nan 8.270 nan 0.000 0.436 148 V N 1.348 120.937 119.914 -0.542 0.000 2.358 148 V HA -0.204 3.914 4.120 -0.005 0.000 0.246 148 V C 2.600 178.397 176.094 -0.495 0.000 1.047 148 V CA 1.461 63.306 62.300 -0.758 0.000 1.035 148 V CB -0.402 30.717 31.823 -1.173 0.000 0.658 148 V HN 0.282 nan 8.190 nan 0.000 0.452 149 R N 0.328 120.631 120.500 -0.329 0.000 2.096 149 R HA -0.176 4.161 4.340 -0.005 0.000 0.240 149 R C 2.379 178.602 176.300 -0.127 0.000 1.139 149 R CA 1.770 57.765 56.100 -0.176 0.000 0.952 149 R CB -0.903 29.322 30.300 -0.126 0.000 0.854 149 R HN 0.539 nan 8.270 nan 0.000 0.436 150 A N 0.799 123.525 122.820 -0.156 0.000 1.930 150 A HA -0.183 4.135 4.320 -0.005 0.000 0.217 150 A C 2.147 179.670 177.584 -0.100 0.000 1.175 150 A CA 1.150 53.110 52.037 -0.129 0.000 0.627 150 A CB -0.403 18.504 19.000 -0.155 0.000 0.815 150 A HN 0.368 nan 8.150 nan 0.000 0.443 151 Q N -0.594 119.147 119.800 -0.098 0.000 2.079 151 Q HA -0.114 4.223 4.340 -0.005 0.000 0.200 151 Q C 2.210 178.399 176.000 0.315 0.000 0.974 151 Q CA 1.394 57.232 55.803 0.059 0.000 0.840 151 Q CB -0.297 28.464 28.738 0.038 0.000 0.898 151 Q HN 0.623 nan 8.270 nan 0.000 0.430 152 A N 0.886 123.875 122.820 0.283 0.000 1.930 152 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 152 A C 1.951 179.629 177.584 0.157 0.000 1.175 152 A CA 1.181 53.440 52.037 0.370 0.000 0.627 152 A CB -0.293 18.877 19.000 0.284 0.000 0.815 152 A HN 0.156 nan 8.150 nan 0.000 0.443 153 K N -0.108 120.319 120.400 0.045 0.000 2.211 153 K HA -0.108 4.209 4.320 -0.005 0.000 0.203 153 K C 1.868 178.416 176.600 -0.086 0.000 1.050 153 K CA 1.257 57.530 56.287 -0.022 0.000 0.945 153 K CB -0.165 32.307 32.500 -0.048 0.000 0.732 153 K HN 0.585 nan 8.250 nan 0.000 0.451 154 K N -0.059 120.238 120.400 -0.171 0.000 2.288 154 K HA -0.045 4.273 4.320 -0.005 0.000 0.201 154 K C -0.314 175.938 176.600 -0.579 0.000 1.048 154 K CA 0.575 56.601 56.287 -0.434 0.000 0.956 154 K CB 0.188 32.294 32.500 -0.658 0.000 0.746 154 K HN -0.112 nan 8.250 nan 0.000 0.461 155 F N 1.065 120.997 119.950 -0.031 0.000 2.347 155 F HA 0.369 4.893 4.527 -0.004 0.000 0.366 155 F C 0.139 175.882 175.800 -0.095 0.000 1.107 155 F CA -1.201 56.755 58.000 -0.073 0.000 1.058 155 F CB 1.093 40.009 39.000 -0.139 0.000 1.236 155 F HN -0.112 nan 8.300 nan 0.000 0.456 156 A N 5.277 128.138 122.820 0.069 0.000 2.511 156 A HA 0.467 4.784 4.320 -0.005 0.000 0.242 156 A C -1.746 175.851 177.584 0.021 0.000 1.069 156 A CA -0.824 51.230 52.037 0.028 0.000 0.763 156 A CB -0.523 18.488 19.000 0.018 0.000 1.001 156 A HN 0.542 nan 8.150 nan 0.000 0.498 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.101 63.100 0.001 0.000 0.800 157 P CB 0.000 31.706 31.700 0.009 0.000 0.726