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 2cwa_1_A DATA FIRST_RESID 3 DATA SEQUENCE RGLNRVFLIG ALATRPDXRY TPAGLAILDL TLAGQDLLXX XXXXXREVSW DATA SEQUENCE YHRVRLLGRQ AEXWGDLLDQ GQLVFVEGRL EYRQXXXXXX XXSELQIRAD DATA SEQUENCE FLDPLDDRGK ERAEDSRGQP RLRAALNQVF LXGNLTRDPE LRYTPQGTAV DATA SEQUENCE ARLGLAVNER XXXXXERTHF VEVQAWRDLA EWAAELRKGD GLFVIGRLVN DATA SEQUENCE DSWTSSSGER RFQTRVEALR LERPTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.334 176.300 0.057 0.000 0.893 3 R CA 0.000 56.127 56.100 0.045 0.000 0.921 3 R CB 0.000 30.328 30.300 0.047 0.000 0.687 4 G N 3.082 111.907 108.800 0.043 0.000 2.380 4 G HA2 0.442 4.402 3.960 0.000 0.000 0.262 4 G HA3 0.442 4.402 3.960 0.000 0.000 0.262 4 G C -1.114 173.825 174.900 0.066 0.000 1.243 4 G CA -0.247 44.881 45.100 0.047 0.000 0.865 4 G HN 0.361 nan 8.290 nan 0.000 0.513 5 L N 1.886 123.157 121.223 0.080 0.000 2.464 5 L HA 0.714 5.054 4.340 0.000 0.000 0.266 5 L C -1.150 175.761 176.870 0.068 0.000 0.965 5 L CA -0.935 53.962 54.840 0.095 0.000 0.833 5 L CB 2.494 44.655 42.059 0.170 0.000 1.296 5 L HN 0.492 nan 8.230 nan 0.000 0.405 6 N N 3.828 122.554 118.700 0.043 0.000 2.827 6 N HA 0.389 5.129 4.740 0.000 0.000 0.240 6 N C -1.757 173.728 175.510 -0.043 0.000 1.352 6 N CA -0.361 52.686 53.050 -0.006 0.000 0.760 6 N CB 0.832 39.300 38.487 -0.033 0.000 1.426 6 N HN 0.675 nan 8.380 nan 0.000 0.561 7 R N 1.216 121.707 120.500 -0.016 0.000 2.513 7 R HA 0.620 4.960 4.340 0.000 0.000 0.301 7 R C -1.002 175.158 176.300 -0.234 0.000 0.968 7 R CA -0.916 55.093 56.100 -0.152 0.000 0.872 7 R CB 2.370 32.610 30.300 -0.100 0.000 1.177 7 R HN 0.027 nan 8.270 nan 0.000 0.444 8 V N 4.143 123.788 119.914 -0.448 0.000 2.459 8 V HA 0.519 4.639 4.120 0.000 0.000 0.295 8 V C -0.984 174.769 176.094 -0.568 0.000 1.029 8 V CA -0.612 61.463 62.300 -0.376 0.000 0.874 8 V CB 1.387 33.048 31.823 -0.270 0.000 0.985 8 V HN 0.541 nan 8.190 nan 0.000 0.438 9 F N 5.419 125.410 119.950 0.069 0.000 2.499 9 F HA 0.712 5.240 4.527 0.001 0.000 0.333 9 F C -0.280 175.584 175.800 0.107 0.000 1.138 9 F CA -0.519 57.583 58.000 0.169 0.000 0.945 9 F CB 1.498 40.675 39.000 0.295 0.000 1.181 9 F HN 0.157 nan 8.300 nan 0.000 0.435 10 L N 4.798 126.174 121.223 0.256 0.000 2.401 10 L HA 0.677 5.017 4.340 0.000 0.000 0.266 10 L C -0.896 176.179 176.870 0.341 0.000 0.991 10 L CA -0.643 54.308 54.840 0.184 0.000 0.818 10 L CB 2.832 44.892 42.059 0.003 0.000 1.321 10 L HN 0.492 nan 8.230 nan 0.000 0.413 11 I N 1.739 122.533 120.570 0.374 0.000 2.512 11 I HA 0.740 4.910 4.170 0.000 0.000 0.287 11 I C -0.013 176.321 176.117 0.362 0.000 1.069 11 I CA -0.262 61.246 61.300 0.347 0.000 1.056 11 I CB 2.036 40.198 38.000 0.271 0.000 1.229 11 I HN 0.734 nan 8.210 nan 0.000 0.429 12 G N 3.817 112.776 108.800 0.265 0.000 2.606 12 G HA2 0.764 4.724 3.960 0.000 0.000 0.300 12 G HA3 0.764 4.724 3.960 0.000 0.000 0.300 12 G C -1.939 172.989 174.900 0.047 0.000 1.360 12 G CA -0.487 44.697 45.100 0.141 0.000 0.783 12 G HN 0.694 nan 8.290 nan 0.000 0.484 13 A N -0.505 122.291 122.820 -0.041 0.000 2.312 13 A HA 0.754 5.074 4.320 0.000 0.000 0.328 13 A C 0.002 177.582 177.584 -0.008 0.000 1.158 13 A CA -0.576 51.443 52.037 -0.030 0.000 0.821 13 A CB 0.687 19.650 19.000 -0.061 0.000 1.170 13 A HN 0.696 nan 8.150 nan 0.000 0.490 14 L N 2.348 123.575 121.223 0.006 0.000 2.433 14 L HA 0.168 4.508 4.340 0.000 0.000 0.275 14 L C 1.645 178.534 176.870 0.032 0.000 1.128 14 L CA -0.190 54.665 54.840 0.025 0.000 0.875 14 L CB 0.885 42.952 42.059 0.013 0.000 1.171 14 L HN 0.965 nan 8.230 nan 0.000 0.463 15 A N 3.088 125.947 122.820 0.065 0.000 1.972 15 A HA -0.053 4.267 4.320 0.000 0.000 0.219 15 A C 1.050 178.671 177.584 0.062 0.000 1.169 15 A CA 1.777 53.872 52.037 0.096 0.000 0.635 15 A CB -0.315 18.810 19.000 0.208 0.000 0.810 15 A HN 0.764 nan 8.150 nan 0.000 0.446 16 T N -4.232 110.350 114.554 0.046 0.000 2.816 16 T HA 0.527 4.877 4.350 0.000 0.000 0.299 16 T C -0.498 174.215 174.700 0.022 0.000 1.230 16 T CA -0.868 61.248 62.100 0.026 0.000 1.007 16 T CB 1.288 70.166 68.868 0.016 0.000 1.289 16 T HN 0.326 nan 8.240 nan 0.000 0.508 17 R N 1.945 122.455 120.500 0.017 0.000 2.522 17 R HA 0.293 4.633 4.340 0.000 0.000 0.284 17 R C -1.958 174.353 176.300 0.018 0.000 1.032 17 R CA -1.203 54.908 56.100 0.019 0.000 1.049 17 R CB 0.180 30.491 30.300 0.019 0.000 0.956 17 R HN 0.503 nan 8.270 nan 0.000 0.422 18 P HA -0.003 nan 4.420 nan 0.000 0.269 18 P C -1.064 176.243 177.300 0.013 0.000 1.215 18 P CA 0.104 63.215 63.100 0.018 0.000 0.780 18 P CB 0.847 32.564 31.700 0.027 0.000 0.898 22 Y N 0.340 120.637 120.300 -0.005 0.000 2.477 22 Y HA 0.400 4.950 4.550 -0.000 0.000 0.347 22 Y C 0.470 176.365 175.900 -0.008 0.000 0.981 22 Y CA -0.359 57.737 58.100 -0.007 0.000 1.033 22 Y CB 2.720 41.176 38.460 -0.007 0.000 1.245 22 Y HN 0.818 nan 8.280 nan 0.000 0.455 23 T N -0.849 113.789 114.554 0.139 0.000 2.788 23 T HA 0.191 4.541 4.350 0.000 0.000 0.287 23 T C -1.952 172.799 174.700 0.085 0.000 1.007 23 T CA -1.491 60.656 62.100 0.078 0.000 1.005 23 T CB 1.002 69.897 68.868 0.045 0.000 1.012 23 T HN 0.367 nan 8.240 nan 0.000 0.530 24 P HA 0.086 nan 4.420 nan 0.000 0.218 24 P C 1.231 178.548 177.300 0.028 0.000 1.149 24 P CA 0.984 64.103 63.100 0.032 0.000 0.817 24 P CB -0.245 31.466 31.700 0.018 0.000 0.785 25 A N -0.940 121.900 122.820 0.033 0.000 2.252 25 A HA 0.408 4.728 4.320 0.000 0.000 0.207 25 A C 1.578 179.188 177.584 0.043 0.000 1.194 25 A CA 0.751 52.805 52.037 0.028 0.000 0.809 25 A CB -1.335 17.678 19.000 0.022 0.000 0.814 25 A HN 0.249 nan 8.150 nan 0.000 0.482 26 G N -1.613 107.234 108.800 0.077 0.000 2.132 26 G HA2 -0.166 3.794 3.960 0.000 0.000 0.234 26 G HA3 -0.166 3.794 3.960 0.000 0.000 0.234 26 G C -0.019 175.019 174.900 0.230 0.000 0.989 26 G CA 0.211 45.386 45.100 0.126 0.000 0.676 26 G HN 0.945 nan 8.290 nan 0.000 0.522 27 L N 1.595 122.916 121.223 0.164 0.000 2.278 27 L HA 0.787 5.127 4.340 0.000 0.000 0.287 27 L C 0.794 177.675 176.870 0.019 0.000 1.072 27 L CA -0.077 54.816 54.840 0.090 0.000 0.819 27 L CB 0.644 42.719 42.059 0.027 0.000 1.176 27 L HN 0.755 nan 8.230 nan 0.000 0.435 28 A N 6.859 129.619 122.820 -0.101 0.000 2.450 28 A HA 0.546 4.867 4.320 0.000 0.000 0.255 28 A C -0.256 177.146 177.584 -0.303 0.000 1.096 28 A CA -0.101 51.627 52.037 -0.515 0.000 0.778 28 A CB -0.228 18.507 19.000 -0.441 0.000 1.031 28 A HN 0.733 nan 8.150 nan 0.000 0.494 29 I N 2.987 123.358 120.570 -0.331 0.000 2.439 29 I HA 0.262 4.432 4.170 0.000 0.000 0.285 29 I C -1.085 174.937 176.117 -0.159 0.000 1.021 29 I CA -0.555 60.637 61.300 -0.179 0.000 1.091 29 I CB 1.793 39.718 38.000 -0.124 0.000 1.242 29 I HN 0.506 nan 8.210 nan 0.000 0.439 30 L N 6.640 127.802 121.223 -0.103 0.000 2.318 30 L HA 0.527 4.867 4.340 0.000 0.000 0.277 30 L C -0.931 175.918 176.870 -0.036 0.000 1.008 30 L CA -0.084 54.720 54.840 -0.059 0.000 0.846 30 L CB 0.930 42.979 42.059 -0.016 0.000 1.220 30 L HN 0.382 nan 8.230 nan 0.000 0.423 31 D N 5.255 125.635 120.400 -0.034 0.000 2.232 31 D HA 0.557 5.197 4.640 0.000 0.000 0.242 31 D C -0.680 175.615 176.300 -0.008 0.000 1.093 31 D CA 0.050 54.034 54.000 -0.025 0.000 0.845 31 D CB 1.897 42.676 40.800 -0.035 0.000 1.124 31 D HN 0.287 nan 8.370 nan 0.000 0.467 32 L N 1.108 122.334 121.223 0.004 0.000 2.333 32 L HA 0.483 4.823 4.340 0.000 0.000 0.263 32 L C 0.346 177.246 176.870 0.048 0.000 1.014 32 L CA -0.650 54.203 54.840 0.022 0.000 0.820 32 L CB 2.029 44.098 42.059 0.018 0.000 1.352 32 L HN 0.110 nan 8.230 nan 0.000 0.421 33 T N 2.285 116.881 114.554 0.071 0.000 2.833 33 T HA 0.650 5.000 4.350 0.000 0.000 0.297 33 T C -0.686 174.110 174.700 0.160 0.000 1.015 33 T CA -0.321 61.855 62.100 0.125 0.000 0.963 33 T CB 0.723 69.660 68.868 0.116 0.000 0.955 33 T HN 0.105 nan 8.240 nan 0.000 0.449 34 L N 3.117 124.482 121.223 0.236 0.000 2.307 34 L HA 0.798 5.138 4.340 0.000 0.000 0.282 34 L C 0.198 177.229 176.870 0.268 0.000 1.051 34 L CA -0.305 54.697 54.840 0.270 0.000 0.804 34 L CB 1.232 43.523 42.059 0.386 0.000 1.197 34 L HN 0.779 nan 8.230 nan 0.000 0.431 35 A N 1.845 124.613 122.820 -0.086 0.000 2.371 35 A HA 0.958 5.279 4.320 0.000 0.000 0.311 35 A C -0.256 176.719 177.584 -1.015 0.000 1.068 35 A CA 0.011 51.670 52.037 -0.630 0.000 0.744 35 A CB 1.552 20.212 19.000 -0.566 0.000 1.239 35 A HN 0.763 nan 8.150 nan 0.000 0.435 36 G N 0.263 107.943 108.800 -1.866 0.000 2.660 36 G HA2 0.668 4.628 3.960 0.000 0.000 0.290 36 G HA3 0.668 4.628 3.960 0.000 0.000 0.290 36 G C -1.376 172.731 174.900 -1.322 0.000 1.432 36 G CA -0.285 43.928 45.100 -1.479 0.000 0.807 36 G HN 1.263 nan 8.290 nan 0.000 0.485 37 Q N -0.509 118.918 119.800 -0.621 0.000 2.534 37 Q HA 0.766 5.106 4.340 0.000 0.000 0.290 37 Q C -2.128 173.804 176.000 -0.112 0.000 0.991 37 Q CA -0.982 54.614 55.803 -0.346 0.000 0.783 37 Q CB 3.029 31.603 28.738 -0.274 0.000 1.470 37 Q HN 0.463 nan 8.270 nan 0.000 0.406 38 D N 0.104 120.487 120.400 -0.028 0.000 2.665 38 D HA 0.458 5.098 4.640 0.000 0.000 0.287 38 D C -1.937 174.364 176.300 0.002 0.000 1.266 38 D CA -0.538 53.469 54.000 0.013 0.000 0.830 38 D CB 2.284 43.130 40.800 0.078 0.000 1.356 38 D HN 0.594 nan 8.370 nan 0.000 0.437 39 L N 2.564 123.787 121.223 -0.001 0.000 2.316 39 L HA 0.494 4.834 4.340 0.000 0.000 0.280 39 L C -0.610 176.254 176.870 -0.009 0.000 1.006 39 L CA -0.547 54.287 54.840 -0.011 0.000 0.836 39 L CB 0.676 42.724 42.059 -0.017 0.000 1.221 39 L HN 0.369 nan 8.230 nan 0.000 0.418 49 E N 3.834 124.008 120.200 -0.043 0.000 2.194 49 E HA 0.398 4.748 4.350 0.000 0.000 0.284 49 E C -0.068 176.519 176.600 -0.021 0.000 1.035 49 E CA -0.843 55.539 56.400 -0.030 0.000 0.836 49 E CB 1.783 31.464 29.700 -0.030 0.000 1.070 49 E HN 0.278 nan 8.360 nan 0.000 0.401 50 V N 0.322 120.235 119.914 -0.002 0.000 2.769 50 V HA 0.806 4.926 4.120 0.000 0.000 0.312 50 V C -0.303 175.801 176.094 0.018 0.000 1.061 50 V CA -0.676 61.644 62.300 0.033 0.000 0.931 50 V CB 1.497 33.369 31.823 0.082 0.000 1.010 50 V HN 0.827 nan 8.190 nan 0.000 0.433 51 S N 3.012 118.724 115.700 0.021 0.000 2.595 51 S HA 0.909 5.379 4.470 0.000 0.000 0.281 51 S C -1.188 173.400 174.600 -0.019 0.000 1.117 51 S CA -0.666 57.450 58.200 -0.141 0.000 0.873 51 S CB 2.301 65.413 63.200 -0.147 0.000 1.108 51 S HN 1.800 nan 8.310 nan 0.000 0.477 52 W N -0.535 120.631 121.300 -0.223 0.000 3.248 52 W HA 0.608 5.267 4.660 -0.001 0.000 0.311 52 W C -2.829 173.401 176.519 -0.482 0.000 1.258 52 W CA -1.143 56.043 57.345 -0.266 0.000 1.191 52 W CB 0.580 29.893 29.460 -0.246 0.000 1.389 52 W HN 0.690 nan 8.180 nan 0.000 0.561 53 Y N 2.017 122.394 120.300 0.128 0.000 2.327 53 Y HA 0.344 4.895 4.550 0.001 0.000 0.325 53 Y C -0.124 175.849 175.900 0.121 0.000 0.999 53 Y CA -0.591 57.593 58.100 0.140 0.000 1.195 53 Y CB 1.200 39.712 38.460 0.086 0.000 1.132 53 Y HN 0.269 nan 8.280 nan 0.000 0.455 54 H N 3.139 122.518 119.070 0.515 0.000 2.505 54 H HA 0.449 5.005 4.556 -0.000 0.000 0.338 54 H C -0.329 175.117 175.328 0.198 0.000 1.057 54 H CA -0.885 55.356 56.048 0.321 0.000 1.202 54 H CB 1.646 31.507 29.762 0.166 0.000 1.466 54 H HN 0.597 nan 8.280 nan 0.000 0.499 55 R N 2.141 122.791 120.500 0.251 0.000 2.265 55 R HA 0.402 4.742 4.340 0.000 0.000 0.314 55 R C -0.556 175.792 176.300 0.079 0.000 1.053 55 R CA -0.552 55.608 56.100 0.100 0.000 0.931 55 R CB 1.017 31.304 30.300 -0.021 0.000 1.024 55 R HN 0.191 nan 8.270 nan 0.000 0.457 56 V N 3.443 123.385 119.914 0.047 0.000 2.680 56 V HA 0.454 4.574 4.120 0.000 0.000 0.309 56 V C -0.234 175.851 176.094 -0.016 0.000 1.052 56 V CA -0.977 61.327 62.300 0.006 0.000 0.908 56 V CB 2.124 33.947 31.823 0.000 0.000 1.001 56 V HN 0.685 nan 8.190 nan 0.000 0.431 57 R N 3.571 124.049 120.500 -0.036 0.000 2.393 57 R HA 0.681 5.022 4.340 0.000 0.000 0.315 57 R C -1.664 174.603 176.300 -0.055 0.000 0.952 57 R CA -0.537 55.537 56.100 -0.044 0.000 0.842 57 R CB 1.160 31.432 30.300 -0.048 0.000 1.163 57 R HN 0.733 nan 8.270 nan 0.000 0.450 58 L N 5.580 126.775 121.223 -0.046 0.000 2.334 58 L HA 0.550 4.890 4.340 0.000 0.000 0.275 58 L C -0.509 176.323 176.870 -0.064 0.000 1.036 58 L CA -0.804 54.008 54.840 -0.047 0.000 0.807 58 L CB 1.521 43.584 42.059 0.007 0.000 1.231 58 L HN 0.567 nan 8.230 nan 0.000 0.438 59 L N 0.880 122.056 121.223 -0.079 0.000 2.283 59 L HA 0.678 5.019 4.340 0.000 0.000 0.259 59 L C 0.859 177.680 176.870 -0.081 0.000 1.027 59 L CA -0.498 54.292 54.840 -0.084 0.000 0.828 59 L CB 1.658 43.670 42.059 -0.079 0.000 1.380 59 L HN 0.792 nan 8.230 nan 0.000 0.425 60 G N 1.344 110.101 108.800 -0.072 0.000 2.627 60 G HA2 -0.384 3.576 3.960 0.000 0.000 0.312 60 G HA3 -0.384 3.576 3.960 0.000 0.000 0.312 60 G C 0.891 175.765 174.900 -0.043 0.000 1.299 60 G CA 1.056 46.127 45.100 -0.047 0.000 0.989 60 G HN 0.971 nan 8.290 nan 0.000 0.547 61 R N -0.577 119.900 120.500 -0.039 0.000 2.120 61 R HA -0.027 4.314 4.340 0.000 0.000 0.234 61 R C 2.251 178.511 176.300 -0.066 0.000 1.123 61 R CA 2.019 58.093 56.100 -0.043 0.000 0.975 61 R CB -0.395 29.885 30.300 -0.033 0.000 0.866 61 R HN 0.486 nan 8.270 nan 0.000 0.446 62 Q N 0.558 120.323 119.800 -0.059 0.000 2.297 62 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 62 Q C 2.026 178.047 176.000 0.035 0.000 0.962 62 Q CA 1.532 57.324 55.803 -0.018 0.000 0.879 62 Q CB 0.152 28.863 28.738 -0.045 0.000 0.947 62 Q HN 0.558 nan 8.270 nan 0.000 0.462 63 A N 0.752 123.568 122.820 -0.007 0.000 1.878 63 A HA -0.046 4.274 4.320 0.000 0.000 0.213 63 A C 1.130 178.704 177.584 -0.016 0.000 1.192 63 A CA 0.294 52.339 52.037 0.012 0.000 0.619 63 A CB -0.157 18.804 19.000 -0.065 0.000 0.837 63 A HN 0.268 nan 8.150 nan 0.000 0.446 67 G N 1.391 110.270 108.800 0.132 0.000 2.343 67 G HA2 0.333 4.294 3.960 0.000 0.000 0.254 67 G HA3 0.333 4.294 3.960 0.000 0.000 0.254 67 G C 0.551 175.514 174.900 0.105 0.000 1.277 67 G CA 0.828 45.990 45.100 0.104 0.000 0.909 67 G HN 0.283 nan 8.290 nan 0.000 0.502 68 D N 0.679 121.139 120.400 0.101 0.000 3.041 68 D HA -0.157 4.484 4.640 0.000 0.000 0.220 68 D C 0.989 177.351 176.300 0.103 0.000 1.157 68 D CA 0.837 54.889 54.000 0.087 0.000 0.876 68 D CB -0.840 40.001 40.800 0.069 0.000 1.107 68 D HN 0.345 nan 8.370 nan 0.000 0.422 69 L N -0.753 120.561 121.223 0.151 0.000 2.840 69 L HA 0.272 4.613 4.340 0.000 0.000 0.249 69 L C 0.664 177.629 176.870 0.158 0.000 1.119 69 L CA 0.484 55.434 54.840 0.183 0.000 0.930 69 L CB 0.501 42.743 42.059 0.306 0.000 1.295 69 L HN 0.019 nan 8.230 nan 0.000 0.534 70 L N -0.225 121.077 121.223 0.132 0.000 2.307 70 L HA 0.495 4.835 4.340 0.000 0.000 0.284 70 L C -0.722 176.175 176.870 0.045 0.000 1.023 70 L CA -0.415 54.463 54.840 0.064 0.000 0.810 70 L CB 1.591 43.668 42.059 0.031 0.000 1.231 70 L HN -0.078 nan 8.230 nan 0.000 0.423 71 D N 1.059 121.475 120.400 0.028 0.000 2.450 71 D HA 0.150 4.790 4.640 0.000 0.000 0.238 71 D C -0.784 175.524 176.300 0.014 0.000 1.020 71 D CA -0.545 53.470 54.000 0.024 0.000 1.010 71 D CB 2.100 42.915 40.800 0.025 0.000 1.342 71 D HN 0.482 nan 8.370 nan 0.000 0.530 72 Q N -0.072 119.737 119.800 0.015 0.000 2.333 72 Q HA 0.267 4.608 4.340 0.000 0.000 0.299 72 Q C 0.769 176.773 176.000 0.007 0.000 1.067 72 Q CA 1.342 57.153 55.803 0.013 0.000 0.943 72 Q CB 0.239 28.986 28.738 0.014 0.000 1.233 72 Q HN 0.737 nan 8.270 nan 0.000 0.401 73 G N 2.198 111.000 108.800 0.003 0.000 2.299 73 G HA2 -0.340 3.620 3.960 0.000 0.000 0.237 73 G HA3 -0.340 3.620 3.960 0.000 0.000 0.237 73 G C 0.017 174.911 174.900 -0.009 0.000 1.027 73 G CA 0.316 45.413 45.100 -0.005 0.000 0.619 73 G HN 0.715 nan 8.290 nan 0.000 0.513 74 Q N 1.511 121.306 119.800 -0.008 0.000 2.283 74 Q HA 0.472 4.812 4.340 0.000 0.000 0.301 74 Q C 0.533 176.521 176.000 -0.020 0.000 1.063 74 Q CA 0.265 56.057 55.803 -0.017 0.000 0.952 74 Q CB 0.171 28.892 28.738 -0.027 0.000 1.166 74 Q HN 0.509 nan 8.270 nan 0.000 0.381 75 L N 5.139 126.352 121.223 -0.017 0.000 2.326 75 L HA 0.554 4.894 4.340 0.000 0.000 0.278 75 L C -0.269 176.597 176.870 -0.007 0.000 1.092 75 L CA -0.927 53.912 54.840 -0.002 0.000 0.810 75 L CB 0.818 42.881 42.059 0.006 0.000 1.153 75 L HN 0.615 nan 8.230 nan 0.000 0.439 76 V N 0.279 120.206 119.914 0.021 0.000 3.007 76 V HA 0.580 4.700 4.120 0.000 0.000 0.311 76 V C -1.191 174.984 176.094 0.135 0.000 1.120 76 V CA -0.891 61.414 62.300 0.009 0.000 0.980 76 V CB 2.234 34.007 31.823 -0.083 0.000 1.033 76 V HN 0.514 nan 8.190 nan 0.000 0.429 77 F N 3.102 123.043 119.950 -0.016 0.000 2.426 77 F HA 0.862 5.389 4.527 0.001 0.000 0.348 77 F C -0.860 174.973 175.800 0.056 0.000 1.124 77 F CA -1.214 56.813 58.000 0.045 0.000 1.008 77 F CB 1.597 40.628 39.000 0.052 0.000 1.139 77 F HN 0.496 nan 8.300 nan 0.000 0.452 78 V N 5.970 125.599 119.914 -0.474 0.000 2.495 78 V HA 0.369 4.490 4.120 0.000 0.000 0.298 78 V C -0.738 174.961 176.094 -0.659 0.000 1.031 78 V CA -0.783 61.212 62.300 -0.509 0.000 0.871 78 V CB 1.730 33.437 31.823 -0.194 0.000 0.988 78 V HN 0.784 nan 8.190 nan 0.000 0.432 79 E N 3.091 122.966 120.200 -0.540 0.000 2.165 79 E HA 0.706 5.056 4.350 0.000 0.000 0.266 79 E C -0.073 176.404 176.600 -0.206 0.000 0.889 79 E CA -0.160 56.038 56.400 -0.336 0.000 0.756 79 E CB 1.699 31.337 29.700 -0.103 0.000 1.131 79 E HN 0.841 nan 8.360 nan 0.000 0.411 80 G N 3.560 112.194 108.800 -0.277 0.000 2.896 80 G HA2 0.581 4.541 3.960 0.000 0.000 0.247 80 G HA3 0.581 4.541 3.960 0.000 0.000 0.247 80 G C -1.227 173.535 174.900 -0.229 0.000 1.187 80 G CA -0.813 44.160 45.100 -0.212 0.000 0.837 80 G HN 0.603 nan 8.290 nan 0.000 0.559 81 R N -1.192 119.191 120.500 -0.196 0.000 2.712 81 R HA 0.547 4.887 4.340 0.000 0.000 0.272 81 R C -1.572 174.609 176.300 -0.198 0.000 1.032 81 R CA -0.939 55.046 56.100 -0.193 0.000 0.874 81 R CB 0.774 30.972 30.300 -0.170 0.000 1.256 81 R HN 0.428 nan 8.270 nan 0.000 0.468 82 L N 0.728 121.820 121.223 -0.219 0.000 2.350 82 L HA 0.471 4.811 4.340 0.000 0.000 0.275 82 L C -0.071 176.576 176.870 -0.371 0.000 1.099 82 L CA -0.385 54.328 54.840 -0.213 0.000 0.808 82 L CB 1.245 43.214 42.059 -0.151 0.000 1.149 82 L HN 0.704 nan 8.230 nan 0.000 0.442 83 E N 1.981 122.043 120.200 -0.230 0.000 2.244 83 E HA 0.234 4.585 4.350 0.000 0.000 0.260 83 E C -1.760 174.901 176.600 0.101 0.000 0.884 83 E CA -0.652 55.624 56.400 -0.207 0.000 0.777 83 E CB 1.579 31.221 29.700 -0.096 0.000 1.197 83 E HN 0.420 nan 8.360 nan 0.000 0.416 84 Y N 4.280 124.727 120.300 0.245 0.000 2.320 84 Y HA 0.489 5.039 4.550 0.001 0.000 0.324 84 Y C -0.650 175.367 175.900 0.194 0.000 1.190 84 Y CA -0.421 57.824 58.100 0.242 0.000 1.215 84 Y CB 0.986 39.629 38.460 0.305 0.000 1.221 84 Y HN 0.569 nan 8.280 nan 0.000 0.486 85 R N 4.828 124.929 120.500 -0.664 0.000 2.566 85 R HA 0.341 4.681 4.340 0.000 0.000 0.271 85 R C -1.601 174.317 176.300 -0.636 0.000 1.071 85 R CA -0.579 55.245 56.100 -0.460 0.000 0.915 85 R CB 1.474 31.666 30.300 -0.180 0.000 1.228 85 R HN 0.867 nan 8.270 nan 0.000 0.449 96 E N -0.239 119.878 120.200 -0.139 0.000 2.335 96 E HA 0.558 4.909 4.350 0.000 0.000 0.280 96 E C -2.315 174.290 176.600 0.009 0.000 0.918 96 E CA -0.769 55.620 56.400 -0.018 0.000 0.765 96 E CB 1.807 31.489 29.700 -0.029 0.000 1.218 96 E HN 0.644 nan 8.360 nan 0.000 0.425 97 L N 4.958 126.261 121.223 0.134 0.000 2.318 97 L HA 0.326 4.666 4.340 0.000 0.000 0.277 97 L C -0.630 176.304 176.870 0.107 0.000 1.008 97 L CA -0.126 54.815 54.840 0.167 0.000 0.846 97 L CB 1.172 43.362 42.059 0.218 0.000 1.220 97 L HN 0.555 nan 8.230 nan 0.000 0.423 98 Q N 4.180 124.012 119.800 0.054 0.000 2.215 98 Q HA 0.625 4.966 4.340 0.000 0.000 0.256 98 Q C -1.108 174.882 176.000 -0.018 0.000 0.972 98 Q CA -0.775 55.044 55.803 0.028 0.000 0.889 98 Q CB 2.033 30.772 28.738 0.002 0.000 1.281 98 Q HN 0.646 nan 8.270 nan 0.000 0.456 99 I N 2.230 122.784 120.570 -0.026 0.000 2.306 99 I HA 0.306 4.476 4.170 0.000 0.000 0.288 99 I C -0.321 175.748 176.117 -0.079 0.000 1.036 99 I CA -0.696 60.559 61.300 -0.076 0.000 1.221 99 I CB 1.011 38.958 38.000 -0.089 0.000 1.385 99 I HN 0.576 nan 8.210 nan 0.000 0.472 100 R N 6.227 126.665 120.500 -0.104 0.000 2.221 100 R HA 0.601 4.941 4.340 0.000 0.000 0.327 100 R C -0.638 175.588 176.300 -0.124 0.000 1.033 100 R CA -0.249 55.789 56.100 -0.104 0.000 0.887 100 R CB 1.011 31.246 30.300 -0.108 0.000 1.057 100 R HN 0.676 nan 8.270 nan 0.000 0.455 101 A N 3.939 126.691 122.820 -0.113 0.000 2.309 101 A HA 0.249 4.569 4.320 0.000 0.000 0.290 101 A C -0.095 177.392 177.584 -0.162 0.000 1.206 101 A CA -0.589 51.372 52.037 -0.127 0.000 0.850 101 A CB 0.456 19.400 19.000 -0.095 0.000 1.118 101 A HN 0.899 nan 8.150 nan 0.000 0.523 102 D N 1.128 121.405 120.400 -0.204 0.000 2.240 102 D HA 0.145 4.785 4.640 0.000 0.000 0.206 102 D C -0.491 175.413 176.300 -0.660 0.000 0.963 102 D CA 1.598 55.351 54.000 -0.412 0.000 0.863 102 D CB 0.131 40.702 40.800 -0.381 0.000 0.973 102 D HN 0.515 nan 8.370 nan 0.000 0.501 103 F N -0.303 119.609 119.950 -0.065 0.000 2.601 103 F HA 0.469 4.996 4.527 0.001 0.000 0.309 103 F C -0.498 175.249 175.800 -0.089 0.000 1.089 103 F CA -1.003 56.987 58.000 -0.018 0.000 0.940 103 F CB 2.284 41.276 39.000 -0.013 0.000 1.273 103 F HN -0.356 nan 8.300 nan 0.000 0.450 104 L N 2.252 123.607 121.223 0.220 0.000 2.431 104 L HA 0.665 5.005 4.340 0.000 0.000 0.266 104 L C -1.810 175.034 176.870 -0.043 0.000 0.978 104 L CA -0.275 54.540 54.840 -0.042 0.000 0.822 104 L CB 1.988 43.932 42.059 -0.192 0.000 1.310 104 L HN 0.551 nan 8.230 nan 0.000 0.409 105 D N 5.721 126.046 120.400 -0.124 0.000 2.788 105 D HA 0.364 5.004 4.640 0.000 0.000 0.247 105 D C -2.722 173.474 176.300 -0.173 0.000 1.236 105 D CA -0.903 53.058 54.000 -0.065 0.000 0.898 105 D CB 2.693 43.617 40.800 0.207 0.000 1.401 105 D HN 0.311 nan 8.370 nan 0.000 0.549 106 P HA 0.248 nan 4.420 nan 0.000 0.272 106 P C -0.539 176.727 177.300 -0.056 0.000 1.223 106 P CA -0.312 62.648 63.100 -0.232 0.000 0.784 106 P CB 1.444 32.979 31.700 -0.276 0.000 0.923 107 L N 1.140 122.348 121.223 -0.024 0.000 2.370 107 L HA 0.420 4.760 4.340 0.000 0.000 0.266 107 L C 0.485 177.357 176.870 0.003 0.000 1.002 107 L CA -1.093 53.752 54.840 0.008 0.000 0.818 107 L CB 1.784 43.859 42.059 0.027 0.000 1.325 107 L HN 0.291 nan 8.230 nan 0.000 0.418 108 D N 1.225 121.629 120.400 0.007 0.000 2.414 108 D HA -0.017 4.623 4.640 0.000 0.000 0.242 108 D C 0.080 176.380 176.300 0.001 0.000 1.129 108 D CA 0.054 54.057 54.000 0.005 0.000 0.885 108 D CB 1.350 42.153 40.800 0.006 0.000 1.198 108 D HN 0.636 nan 8.370 nan 0.000 0.437 109 D N 1.884 122.284 120.400 -0.000 0.000 2.368 109 D HA -0.017 4.623 4.640 0.000 0.000 0.218 109 D C 0.671 176.968 176.300 -0.005 0.000 1.112 109 D CA -0.424 53.573 54.000 -0.004 0.000 0.834 109 D CB -0.347 40.450 40.800 -0.006 0.000 0.953 109 D HN 0.243 nan 8.370 nan 0.000 0.505 110 R N 0.597 121.095 120.500 -0.003 0.000 2.502 110 R HA 0.264 4.604 4.340 0.000 0.000 0.292 110 R C 1.088 177.384 176.300 -0.007 0.000 0.998 110 R CA 1.272 57.369 56.100 -0.004 0.000 1.056 110 R CB -0.304 29.995 30.300 -0.003 0.000 0.939 110 R HN 0.249 nan 8.270 nan 0.000 0.411 111 G N 2.841 111.637 108.800 -0.008 0.000 2.184 111 G HA2 -0.289 3.672 3.960 0.000 0.000 0.264 111 G HA3 -0.289 3.672 3.960 0.000 0.000 0.264 111 G C -0.351 174.542 174.900 -0.012 0.000 0.975 111 G CA 0.617 45.711 45.100 -0.010 0.000 0.642 111 G HN 0.525 nan 8.290 nan 0.000 0.536 112 K N 0.905 121.298 120.400 -0.012 0.000 2.118 112 K HA 0.726 5.046 4.320 0.000 0.000 0.254 112 K C 0.186 176.774 176.600 -0.019 0.000 0.961 112 K CA -0.343 55.934 56.287 -0.015 0.000 0.876 112 K CB 1.224 33.716 32.500 -0.013 0.000 1.077 112 K HN 0.386 nan 8.250 nan 0.000 0.440 113 E N 1.782 121.967 120.200 -0.025 0.000 2.238 113 E HA 0.408 4.758 4.350 0.000 0.000 0.267 113 E C -0.741 175.833 176.600 -0.043 0.000 0.887 113 E CA -0.885 55.497 56.400 -0.030 0.000 0.769 113 E CB 2.222 31.905 29.700 -0.029 0.000 1.187 113 E HN 0.287 nan 8.360 nan 0.000 0.416 114 R N 0.848 121.322 120.500 -0.043 0.000 2.664 114 R HA 0.701 5.041 4.340 0.000 0.000 0.286 114 R C -0.682 175.584 176.300 -0.056 0.000 0.967 114 R CA -0.687 55.378 56.100 -0.058 0.000 0.933 114 R CB 1.855 32.126 30.300 -0.049 0.000 1.146 114 R HN 0.483 nan 8.270 nan 0.000 0.468 115 A N 1.312 124.087 122.820 -0.074 0.000 2.299 115 A HA 0.430 4.750 4.320 0.000 0.000 0.332 115 A C -0.868 176.688 177.584 -0.047 0.000 1.131 115 A CA -0.538 51.462 52.037 -0.061 0.000 0.844 115 A CB 1.239 20.192 19.000 -0.079 0.000 1.251 115 A HN 0.765 nan 8.150 nan 0.000 0.486 116 E N 0.605 120.790 120.200 -0.025 0.000 2.224 116 E HA 0.395 4.746 4.350 0.000 0.000 0.265 116 E C -1.194 175.414 176.600 0.012 0.000 0.878 116 E CA -0.740 55.657 56.400 -0.005 0.000 0.759 116 E CB 1.082 30.780 29.700 -0.004 0.000 1.164 116 E HN 0.766 nan 8.360 nan 0.000 0.414 117 D N 1.969 122.395 120.400 0.044 0.000 2.414 117 D HA -0.022 4.618 4.640 0.000 0.000 0.251 117 D C 1.113 177.430 176.300 0.029 0.000 1.252 117 D CA -0.067 53.969 54.000 0.060 0.000 0.999 117 D CB 0.739 41.622 40.800 0.139 0.000 1.093 117 D HN 0.334 nan 8.370 nan 0.000 0.515 118 S N -0.570 115.141 115.700 0.020 0.000 2.440 118 S HA -0.223 4.247 4.470 0.000 0.000 0.238 118 S C 1.381 175.979 174.600 -0.003 0.000 1.010 118 S CA 0.621 58.824 58.200 0.005 0.000 0.972 118 S CB -0.466 62.735 63.200 0.001 0.000 0.774 118 S HN 0.522 nan 8.310 nan 0.000 0.501 119 R N 0.596 121.091 120.500 -0.008 0.000 2.359 119 R HA 0.303 4.644 4.340 0.000 0.000 0.231 119 R C 1.403 177.701 176.300 -0.004 0.000 0.913 119 R CA 0.339 56.429 56.100 -0.016 0.000 1.075 119 R CB -0.063 30.213 30.300 -0.041 0.000 1.087 119 R HN 0.561 nan 8.270 nan 0.000 0.515 120 G N 1.431 110.234 108.800 0.006 0.000 2.148 120 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 120 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 120 G C -0.105 174.805 174.900 0.016 0.000 0.981 120 G CA -0.029 45.076 45.100 0.008 0.000 0.670 120 G HN 0.369 nan 8.290 nan 0.000 0.528 121 Q N 0.997 120.817 119.800 0.034 0.000 2.243 121 Q HA 0.457 4.797 4.340 0.000 0.000 0.252 121 Q C -2.262 173.773 176.000 0.058 0.000 0.909 121 Q CA -1.879 53.959 55.803 0.058 0.000 0.922 121 Q CB 2.058 30.857 28.738 0.101 0.000 1.215 121 Q HN 0.301 nan 8.270 nan 0.000 0.427 122 P HA 0.180 nan 4.420 nan 0.000 0.278 122 P C -0.990 176.268 177.300 -0.070 0.000 1.238 122 P CA -0.257 62.833 63.100 -0.017 0.000 0.794 122 P CB 1.098 32.785 31.700 -0.021 0.000 0.955 123 R N 1.603 122.022 120.500 -0.136 0.000 2.575 123 R HA 0.432 4.772 4.340 0.000 0.000 0.293 123 R C -0.660 175.497 176.300 -0.238 0.000 0.983 123 R CA -1.232 54.698 56.100 -0.282 0.000 0.887 123 R CB 1.774 31.852 30.300 -0.370 0.000 1.184 123 R HN 0.386 nan 8.270 nan 0.000 0.445 124 L N 3.510 124.571 121.223 -0.270 0.000 2.360 124 L HA 0.250 4.590 4.340 0.000 0.000 0.276 124 L C -0.021 176.739 176.870 -0.182 0.000 1.121 124 L CA 0.296 55.030 54.840 -0.176 0.000 0.845 124 L CB 0.377 42.365 42.059 -0.118 0.000 1.143 124 L HN 0.433 nan 8.230 nan 0.000 0.452 125 R N 4.956 125.386 120.500 -0.116 0.000 2.490 125 R HA 0.559 4.899 4.340 0.000 0.000 0.278 125 R C 0.692 176.961 176.300 -0.053 0.000 1.069 125 R CA 0.080 56.124 56.100 -0.093 0.000 1.080 125 R CB 0.625 30.885 30.300 -0.067 0.000 1.030 125 R HN 0.940 nan 8.270 nan 0.000 0.491 126 A N 0.611 123.412 122.820 -0.032 0.000 2.791 126 A HA -0.199 4.122 4.320 0.000 0.000 0.292 126 A C 0.476 178.083 177.584 0.038 0.000 1.487 126 A CA 0.835 52.875 52.037 0.005 0.000 0.760 126 A CB -1.879 17.120 19.000 -0.002 0.000 1.031 126 A HN 0.897 nan 8.150 nan 0.000 0.503 127 A N -1.095 121.762 122.820 0.062 0.000 2.292 127 A HA 0.688 5.008 4.320 0.000 0.000 0.265 127 A C 0.197 177.932 177.584 0.252 0.000 1.133 127 A CA 0.517 52.651 52.037 0.161 0.000 0.807 127 A CB 0.242 19.346 19.000 0.175 0.000 1.102 127 A HN 1.909 nan 8.150 nan 0.000 0.502 128 L N 0.809 122.223 121.223 0.318 0.000 2.322 128 L HA 0.625 4.966 4.340 0.000 0.000 0.281 128 L C -0.698 176.318 176.870 0.243 0.000 1.014 128 L CA -0.189 54.798 54.840 0.245 0.000 0.815 128 L CB 1.360 43.539 42.059 0.201 0.000 1.247 128 L HN 0.688 nan 8.230 nan 0.000 0.421 129 N N 4.201 122.960 118.700 0.100 0.000 2.653 129 N HA 0.289 5.029 4.740 0.000 0.000 0.261 129 N C -1.831 173.626 175.510 -0.090 0.000 1.216 129 N CA -0.285 52.678 53.050 -0.145 0.000 0.784 129 N CB 0.864 39.118 38.487 -0.388 0.000 1.327 129 N HN 0.801 nan 8.380 nan 0.000 0.539 130 Q N 2.128 121.917 119.800 -0.018 0.000 2.305 130 Q HA 0.631 4.971 4.340 0.000 0.000 0.271 130 Q C -1.935 174.070 176.000 0.009 0.000 1.046 130 Q CA -0.720 55.069 55.803 -0.024 0.000 0.798 130 Q CB 2.485 31.252 28.738 0.048 0.000 1.286 130 Q HN 0.254 nan 8.270 nan 0.000 0.435 131 V N 4.758 124.578 119.914 -0.155 0.000 2.789 131 V HA 0.647 4.767 4.120 0.000 0.000 0.311 131 V C -1.799 174.140 176.094 -0.259 0.000 1.073 131 V CA -0.489 61.744 62.300 -0.111 0.000 0.921 131 V CB 1.634 33.369 31.823 -0.147 0.000 1.009 131 V HN 0.772 nan 8.190 nan 0.000 0.426 132 F N 6.603 126.529 119.950 -0.039 0.000 2.444 132 F HA 0.739 5.266 4.527 0.000 0.000 0.342 132 F C 0.109 175.832 175.800 -0.127 0.000 1.121 132 F CA -0.358 57.586 58.000 -0.093 0.000 0.997 132 F CB 1.652 40.695 39.000 0.072 0.000 1.130 132 F HN 0.268 nan 8.300 nan 0.000 0.454 136 N N -0.107 118.608 118.700 0.025 0.000 2.265 136 N HA 0.475 5.215 4.740 0.000 0.000 0.300 136 N C -0.707 174.825 175.510 0.036 0.000 1.148 136 N CA -0.601 52.469 53.050 0.034 0.000 0.772 136 N CB 2.619 41.122 38.487 0.026 0.000 1.434 136 N HN 0.333 nan 8.380 nan 0.000 0.481 137 L N 1.180 122.425 121.223 0.036 0.000 2.410 137 L HA 0.101 4.441 4.340 0.000 0.000 0.273 137 L C 1.921 178.814 176.870 0.038 0.000 1.152 137 L CA 0.081 54.941 54.840 0.033 0.000 0.855 137 L CB 0.483 42.553 42.059 0.018 0.000 1.129 137 L HN 0.755 nan 8.230 nan 0.000 0.463 138 T N -0.130 114.454 114.554 0.050 0.000 3.100 138 T HA 0.110 4.460 4.350 0.000 0.000 0.253 138 T C 0.541 175.250 174.700 0.015 0.000 1.118 138 T CA -0.124 62.009 62.100 0.054 0.000 1.058 138 T CB 0.027 68.946 68.868 0.084 0.000 0.953 138 T HN 0.764 nan 8.240 nan 0.000 0.515 139 R N -0.790 119.712 120.500 0.004 0.000 2.728 139 R HA 0.462 4.802 4.340 0.000 0.000 0.274 139 R C -2.127 174.162 176.300 -0.017 0.000 1.030 139 R CA -1.046 55.047 56.100 -0.012 0.000 0.876 139 R CB 0.227 30.514 30.300 -0.022 0.000 1.259 139 R HN -0.136 nan 8.270 nan 0.000 0.468 140 D N 1.640 122.026 120.400 -0.024 0.000 2.382 140 D HA 0.218 4.858 4.640 0.000 0.000 0.240 140 D C -2.068 174.210 176.300 -0.038 0.000 1.146 140 D CA -1.021 52.960 54.000 -0.032 0.000 0.897 140 D CB 0.658 41.437 40.800 -0.034 0.000 1.197 140 D HN 0.251 nan 8.370 nan 0.000 0.432 141 P HA 0.084 nan 4.420 nan 0.000 0.269 141 P C -0.732 176.532 177.300 -0.060 0.000 1.215 141 P CA 0.116 63.184 63.100 -0.053 0.000 0.780 141 P CB 0.570 32.234 31.700 -0.060 0.000 0.898 142 E N 1.253 121.408 120.200 -0.075 0.000 2.165 142 E HA 0.481 4.831 4.350 0.000 0.000 0.266 142 E C -1.085 175.444 176.600 -0.119 0.000 0.889 142 E CA -0.744 55.606 56.400 -0.082 0.000 0.756 142 E CB 1.335 30.988 29.700 -0.079 0.000 1.131 142 E HN 0.200 nan 8.360 nan 0.000 0.411 143 L N 3.664 124.817 121.223 -0.117 0.000 2.346 143 L HA 0.557 4.897 4.340 0.000 0.000 0.276 143 L C -0.767 175.992 176.870 -0.185 0.000 1.006 143 L CA -0.313 54.416 54.840 -0.185 0.000 0.817 143 L CB 1.087 43.049 42.059 -0.162 0.000 1.272 143 L HN 0.607 nan 8.230 nan 0.000 0.421 144 R N 2.361 122.679 120.500 -0.304 0.000 2.817 144 R HA 0.619 4.959 4.340 0.000 0.000 0.268 144 R C -1.839 174.223 176.300 -0.398 0.000 1.027 144 R CA -0.877 55.099 56.100 -0.207 0.000 0.928 144 R CB 1.276 31.493 30.300 -0.138 0.000 1.228 144 R HN 0.443 nan 8.270 nan 0.000 0.469 145 Y N 0.219 120.495 120.300 -0.040 0.000 2.425 145 Y HA 0.294 4.844 4.550 0.000 0.000 0.344 145 Y C 0.442 176.347 175.900 0.009 0.000 0.969 145 Y CA -0.489 57.605 58.100 -0.011 0.000 1.052 145 Y CB 2.632 41.093 38.460 0.001 0.000 1.215 145 Y HN 0.831 nan 8.280 nan 0.000 0.451 146 T N -0.442 114.214 114.554 0.170 0.000 2.766 146 T HA 0.156 4.506 4.350 0.000 0.000 0.295 146 T C -1.893 172.889 174.700 0.135 0.000 1.024 146 T CA -1.451 60.735 62.100 0.143 0.000 1.018 146 T CB 0.949 69.927 68.868 0.183 0.000 1.002 146 T HN 0.370 nan 8.240 nan 0.000 0.532 147 P HA -0.085 nan 4.420 nan 0.000 0.216 147 P C 1.425 178.768 177.300 0.072 0.000 1.150 147 P CA 1.194 64.337 63.100 0.071 0.000 0.843 147 P CB -0.022 31.710 31.700 0.054 0.000 0.787 148 Q N -1.819 118.033 119.800 0.085 0.000 2.482 148 Q HA 0.147 4.487 4.340 0.000 0.000 0.209 148 Q C 1.142 177.200 176.000 0.097 0.000 0.961 148 Q CA 0.639 56.489 55.803 0.078 0.000 0.945 148 Q CB -0.323 28.460 28.738 0.075 0.000 1.012 148 Q HN 0.248 nan 8.270 nan 0.000 0.515 149 G N 0.809 109.690 108.800 0.134 0.000 2.141 149 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 149 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 149 G C 0.143 175.228 174.900 0.308 0.000 0.982 149 G CA 0.176 45.378 45.100 0.169 0.000 0.662 149 G HN 0.293 nan 8.290 nan 0.000 0.527 150 T N 1.474 116.194 114.554 0.277 0.000 2.851 150 T HA 0.595 4.945 4.350 0.000 0.000 0.298 150 T C 0.785 175.599 174.700 0.191 0.000 0.977 150 T CA 0.530 62.795 62.100 0.274 0.000 1.126 150 T CB 1.576 70.621 68.868 0.294 0.000 0.916 150 T HN 1.312 nan 8.240 nan 0.000 0.529 151 A N 3.272 126.134 122.820 0.070 0.000 2.388 151 A HA 0.607 4.927 4.320 0.000 0.000 0.257 151 A C -0.287 177.089 177.584 -0.346 0.000 1.095 151 A CA -0.508 51.274 52.037 -0.424 0.000 0.791 151 A CB 0.321 19.161 19.000 -0.267 0.000 1.029 151 A HN 0.699 nan 8.150 nan 0.000 0.489 152 V N 1.196 120.777 119.914 -0.556 0.000 2.612 152 V HA 0.644 4.764 4.120 0.000 0.000 0.301 152 V C 0.135 175.929 176.094 -0.499 0.000 1.059 152 V CA -0.273 61.622 62.300 -0.675 0.000 0.886 152 V CB 1.274 32.547 31.823 -0.916 0.000 1.007 152 V HN 1.302 nan 8.190 nan 0.000 0.426 153 A N 5.062 127.639 122.820 -0.405 0.000 2.337 153 A HA 0.932 5.252 4.320 0.000 0.000 0.329 153 A C -0.296 177.151 177.584 -0.229 0.000 1.146 153 A CA -0.774 51.109 52.037 -0.256 0.000 0.800 153 A CB 1.266 20.179 19.000 -0.146 0.000 1.220 153 A HN 0.820 nan 8.150 nan 0.000 0.472 154 R N 1.395 121.793 120.500 -0.170 0.000 2.513 154 R HA 0.628 4.968 4.340 0.000 0.000 0.301 154 R C -1.476 174.776 176.300 -0.080 0.000 0.968 154 R CA -0.359 55.663 56.100 -0.130 0.000 0.872 154 R CB 1.669 31.890 30.300 -0.133 0.000 1.177 154 R HN 0.680 nan 8.270 nan 0.000 0.444 155 L N 0.807 121.998 121.223 -0.053 0.000 2.341 155 L HA 0.692 5.032 4.340 0.000 0.000 0.267 155 L C 0.441 177.304 176.870 -0.012 0.000 1.009 155 L CA -1.110 53.714 54.840 -0.026 0.000 0.819 155 L CB 2.268 44.324 42.059 -0.004 0.000 1.323 155 L HN 0.670 nan 8.230 nan 0.000 0.425 156 G N 1.712 110.512 108.800 0.000 0.000 2.422 156 G HA2 0.605 4.565 3.960 0.000 0.000 0.317 156 G HA3 0.605 4.565 3.960 0.000 0.000 0.317 156 G C -1.599 173.328 174.900 0.045 0.000 1.210 156 G CA -0.286 44.826 45.100 0.020 0.000 0.930 156 G HN 0.325 nan 8.290 nan 0.000 0.468 157 L N 2.662 123.919 121.223 0.056 0.000 2.341 157 L HA 0.840 5.181 4.340 0.000 0.000 0.278 157 L C 0.109 177.003 176.870 0.041 0.000 1.005 157 L CA -0.727 54.141 54.840 0.045 0.000 0.818 157 L CB 1.920 43.989 42.059 0.017 0.000 1.259 157 L HN 0.598 nan 8.230 nan 0.000 0.418 158 A N 5.168 127.987 122.820 -0.002 0.000 2.273 158 A HA 0.712 5.032 4.320 0.000 0.000 0.315 158 A C -1.184 176.299 177.584 -0.167 0.000 1.256 158 A CA -0.504 51.426 52.037 -0.178 0.000 0.851 158 A CB 0.882 19.812 19.000 -0.116 0.000 1.172 158 A HN 0.475 nan 8.150 nan 0.000 0.508 159 V N 4.721 124.511 119.914 -0.205 0.000 2.347 159 V HA 0.255 4.375 4.120 0.000 0.000 0.280 159 V C -0.300 175.721 176.094 -0.121 0.000 1.021 159 V CA -0.956 61.288 62.300 -0.093 0.000 0.847 159 V CB 1.238 33.057 31.823 -0.007 0.000 0.990 159 V HN 0.886 nan 8.190 nan 0.000 0.444 160 N N 4.327 122.974 118.700 -0.089 0.000 2.509 160 N HA 0.470 5.210 4.740 0.000 0.000 0.287 160 N C -0.362 175.130 175.510 -0.030 0.000 1.121 160 N CA -0.426 52.565 53.050 -0.099 0.000 0.977 160 N CB 2.059 40.500 38.487 -0.076 0.000 1.167 160 N HN 0.918 nan 8.380 nan 0.000 0.476 161 E N 0.106 120.282 120.200 -0.039 0.000 2.290 161 E HA 0.432 4.782 4.350 0.000 0.000 0.274 161 E C -0.821 175.777 176.600 -0.003 0.000 0.889 161 E CA -0.866 55.543 56.400 0.016 0.000 0.760 161 E CB 1.913 31.672 29.700 0.099 0.000 1.206 161 E HN 0.310 nan 8.360 nan 0.000 0.419 169 R N 1.189 121.620 120.500 -0.114 0.000 2.867 169 R HA 0.750 5.090 4.340 0.000 0.000 0.268 169 R C -1.107 174.986 176.300 -0.345 0.000 1.014 169 R CA -0.874 55.110 56.100 -0.194 0.000 0.946 169 R CB 2.033 32.213 30.300 -0.199 0.000 1.208 169 R HN 0.243 nan 8.270 nan 0.000 0.477 170 T N 1.294 115.600 114.554 -0.413 0.000 2.807 170 T HA 0.359 4.710 4.350 0.000 0.000 0.279 170 T C -0.994 173.247 174.700 -0.766 0.000 0.993 170 T CA -0.699 61.053 62.100 -0.581 0.000 0.970 170 T CB 0.741 69.254 68.868 -0.591 0.000 0.950 170 T HN 0.400 nan 8.240 nan 0.000 0.441 171 H N 2.347 121.155 119.070 -0.437 0.000 2.504 171 H HA 0.366 4.922 4.556 -0.000 0.000 0.322 171 H C -0.794 174.170 175.328 -0.606 0.000 1.055 171 H CA -0.682 55.169 56.048 -0.329 0.000 1.231 171 H CB 0.663 30.366 29.762 -0.099 0.000 1.417 171 H HN 0.450 nan 8.280 nan 0.000 0.472 172 F N 2.011 121.660 119.950 -0.503 0.000 2.408 172 F HA 0.338 4.866 4.527 0.001 0.000 0.344 172 F C 0.369 176.026 175.800 -0.238 0.000 1.112 172 F CA -0.625 57.083 58.000 -0.487 0.000 1.096 172 F CB 1.284 39.792 39.000 -0.820 0.000 1.129 172 F HN 0.112 nan 8.300 nan 0.000 0.486 173 V N 2.795 122.740 119.914 0.051 0.000 2.709 173 V HA 0.338 4.458 4.120 0.000 0.000 0.308 173 V C -0.487 175.635 176.094 0.045 0.000 1.062 173 V CA -1.042 61.291 62.300 0.054 0.000 0.901 173 V CB 1.921 33.755 31.823 0.019 0.000 1.003 173 V HN 0.505 nan 8.190 nan 0.000 0.425 174 E N 2.823 123.050 120.200 0.045 0.000 2.229 174 E HA 0.481 4.831 4.350 0.000 0.000 0.283 174 E C -0.949 175.653 176.600 0.004 0.000 1.030 174 E CA -0.175 56.238 56.400 0.022 0.000 0.836 174 E CB 2.047 31.761 29.700 0.024 0.000 1.068 174 E HN 0.430 nan 8.360 nan 0.000 0.401 175 V N 3.523 123.432 119.914 -0.010 0.000 2.487 175 V HA 0.270 4.390 4.120 0.000 0.000 0.298 175 V C 0.017 176.088 176.094 -0.038 0.000 1.028 175 V CA -0.797 61.492 62.300 -0.019 0.000 0.860 175 V CB 1.780 33.593 31.823 -0.016 0.000 0.991 175 V HN 0.545 nan 8.190 nan 0.000 0.427 176 Q N 3.070 122.847 119.800 -0.039 0.000 2.312 176 Q HA 0.821 5.162 4.340 0.000 0.000 0.263 176 Q C -0.898 175.057 176.000 -0.074 0.000 0.995 176 Q CA -0.554 55.192 55.803 -0.095 0.000 0.853 176 Q CB 2.128 30.811 28.738 -0.091 0.000 1.300 176 Q HN 0.937 nan 8.270 nan 0.000 0.448 177 A N 3.302 126.022 122.820 -0.166 0.000 2.454 177 A HA 0.755 5.075 4.320 0.000 0.000 0.302 177 A C -2.038 175.419 177.584 -0.212 0.000 1.079 177 A CA -0.654 51.344 52.037 -0.066 0.000 0.731 177 A CB 0.928 19.928 19.000 0.000 0.000 1.299 177 A HN 0.793 nan 8.150 nan 0.000 0.413 178 W N 0.984 122.274 121.300 -0.017 0.000 2.719 178 W HA 0.725 5.385 4.660 -0.000 0.000 0.352 178 W C 0.921 177.437 176.519 -0.005 0.000 1.085 178 W CA -0.040 57.292 57.345 -0.021 0.000 1.187 178 W CB 1.123 30.573 29.460 -0.017 0.000 1.417 178 W HN 1.156 nan 8.180 nan 0.000 0.557 179 R N 0.212 120.876 120.500 0.273 0.000 3.772 179 R HA -0.321 4.019 4.340 0.000 0.000 0.480 179 R C 0.945 177.326 176.300 0.135 0.000 0.241 179 R CA 1.830 58.040 56.100 0.184 0.000 1.508 179 R CB -1.335 29.070 30.300 0.175 0.000 0.956 179 R HN 0.514 nan 8.270 nan 0.000 0.583 180 D N 0.383 120.859 120.400 0.127 0.000 2.123 180 D HA -0.121 4.519 4.640 0.000 0.000 0.196 180 D C 1.877 178.267 176.300 0.151 0.000 0.992 180 D CA 1.459 55.535 54.000 0.126 0.000 0.833 180 D CB -0.272 40.586 40.800 0.097 0.000 0.954 180 D HN 0.162 nan 8.370 nan 0.000 0.455 181 L N 0.909 122.204 121.223 0.121 0.000 2.079 181 L HA -0.105 4.235 4.340 0.000 0.000 0.210 181 L C 2.187 179.166 176.870 0.181 0.000 1.081 181 L CA 1.481 56.395 54.840 0.123 0.000 0.752 181 L CB -0.741 41.360 42.059 0.069 0.000 0.896 181 L HN -0.031 nan 8.230 nan 0.000 0.433 182 A N -1.141 121.744 122.820 0.107 0.000 1.897 182 A HA -0.172 4.148 4.320 0.000 0.000 0.215 182 A C 2.146 179.763 177.584 0.055 0.000 1.181 182 A CA 1.489 53.543 52.037 0.028 0.000 0.620 182 A CB -0.473 18.468 19.000 -0.099 0.000 0.821 182 A HN 0.560 nan 8.150 nan 0.000 0.443 183 E N -1.692 118.566 120.200 0.096 0.000 2.150 183 E HA -0.215 4.136 4.350 0.000 0.000 0.193 183 E C 1.737 178.417 176.600 0.134 0.000 0.985 183 E CA 1.100 57.562 56.400 0.104 0.000 0.814 183 E CB -0.226 29.555 29.700 0.133 0.000 0.752 183 E HN 0.872 nan 8.360 nan 0.000 0.466 184 W N 1.604 122.912 121.300 0.014 0.000 2.381 184 W HA -0.134 4.526 4.660 -0.000 0.000 0.301 184 W C 2.303 178.827 176.519 0.007 0.000 1.205 184 W CA 1.873 59.228 57.345 0.017 0.000 1.285 184 W CB -0.131 29.343 29.460 0.023 0.000 1.133 184 W HN -0.010 nan 8.180 nan 0.000 0.521 185 A N 0.523 123.492 122.820 0.249 0.000 2.015 185 A HA 0.024 4.345 4.320 0.000 0.000 0.219 185 A C 2.021 179.541 177.584 -0.106 0.000 1.163 185 A CA 1.775 53.847 52.037 0.059 0.000 0.646 185 A CB -1.361 17.751 19.000 0.185 0.000 0.806 185 A HN 0.396 nan 8.150 nan 0.000 0.448 186 A N 0.029 122.801 122.820 -0.079 0.000 2.076 186 A HA -0.165 4.155 4.320 0.000 0.000 0.220 186 A C 1.780 179.290 177.584 -0.123 0.000 1.160 186 A CA 1.528 53.515 52.037 -0.084 0.000 0.653 186 A CB -0.407 18.567 19.000 -0.043 0.000 0.801 186 A HN 0.654 nan 8.150 nan 0.000 0.455 187 E N -0.485 119.592 120.200 -0.204 0.000 2.435 187 E HA 0.109 4.459 4.350 0.000 0.000 0.195 187 E C 0.021 176.485 176.600 -0.227 0.000 1.029 187 E CA -0.325 55.946 56.400 -0.216 0.000 0.865 187 E CB -0.097 29.438 29.700 -0.276 0.000 0.833 187 E HN 0.595 nan 8.360 nan 0.000 0.510 188 L N 1.305 122.375 121.223 -0.255 0.000 2.476 188 L HA 0.161 4.502 4.340 0.000 0.000 0.264 188 L C 0.697 177.500 176.870 -0.111 0.000 1.224 188 L CA 0.051 54.774 54.840 -0.195 0.000 0.821 188 L CB 0.261 42.220 42.059 -0.166 0.000 1.101 188 L HN -0.043 nan 8.230 nan 0.000 0.488 189 R N 0.528 120.981 120.500 -0.078 0.000 2.774 189 R HA 0.274 4.614 4.340 0.000 0.000 0.272 189 R C -0.997 175.285 176.300 -0.030 0.000 1.000 189 R CA -1.152 54.917 56.100 -0.051 0.000 0.906 189 R CB 1.631 31.902 30.300 -0.048 0.000 1.227 189 R HN 0.453 nan 8.270 nan 0.000 0.468 190 K N 0.431 120.819 120.400 -0.022 0.000 2.530 190 K HA -0.002 4.318 4.320 0.000 0.000 0.280 190 K C 0.724 177.322 176.600 -0.003 0.000 1.004 190 K CA 1.868 58.149 56.287 -0.009 0.000 1.071 190 K CB 0.005 32.500 32.500 -0.008 0.000 0.876 190 K HN 0.762 nan 8.250 nan 0.000 0.487 191 G N 3.178 111.983 108.800 0.007 0.000 2.279 191 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 191 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 191 G C -0.294 174.614 174.900 0.014 0.000 1.015 191 G CA 0.106 45.212 45.100 0.011 0.000 0.621 191 G HN 0.728 nan 8.290 nan 0.000 0.506 192 D N 1.623 122.028 120.400 0.009 0.000 2.449 192 D HA 0.466 5.107 4.640 0.000 0.000 0.236 192 D C 1.157 177.481 176.300 0.040 0.000 1.149 192 D CA 1.083 55.092 54.000 0.016 0.000 0.878 192 D CB 0.747 41.545 40.800 -0.002 0.000 1.198 192 D HN 0.532 nan 8.370 nan 0.000 0.446 193 G N 0.246 109.079 108.800 0.056 0.000 2.503 193 G HA2 0.459 4.419 3.960 0.000 0.000 0.257 193 G HA3 0.459 4.419 3.960 0.000 0.000 0.257 193 G C -0.961 174.011 174.900 0.121 0.000 1.214 193 G CA -0.212 44.937 45.100 0.081 0.000 0.839 193 G HN 0.350 nan 8.290 nan 0.000 0.559 194 L N 0.968 122.275 121.223 0.140 0.000 2.505 194 L HA 0.664 5.005 4.340 0.000 0.000 0.266 194 L C -1.648 175.346 176.870 0.207 0.000 0.954 194 L CA -0.930 54.020 54.840 0.183 0.000 0.852 194 L CB 1.940 44.080 42.059 0.134 0.000 1.282 194 L HN 0.487 nan 8.230 nan 0.000 0.403 195 F N 5.993 126.001 119.950 0.097 0.000 2.436 195 F HA 0.842 5.369 4.527 0.001 0.000 0.340 195 F C -1.222 174.610 175.800 0.053 0.000 1.113 195 F CA -0.514 57.532 58.000 0.078 0.000 1.022 195 F CB 1.482 40.528 39.000 0.077 0.000 1.128 195 F HN 0.234 nan 8.300 nan 0.000 0.466 196 V N 7.409 126.889 119.914 -0.723 0.000 2.709 196 V HA 0.472 4.592 4.120 0.000 0.000 0.308 196 V C -0.409 175.233 176.094 -0.753 0.000 1.062 196 V CA -0.845 61.114 62.300 -0.570 0.000 0.901 196 V CB 2.010 33.675 31.823 -0.262 0.000 1.003 196 V HN 0.659 nan 8.190 nan 0.000 0.425 197 I N 3.321 123.554 120.570 -0.563 0.000 2.410 197 I HA 0.793 4.963 4.170 0.000 0.000 0.286 197 I C 0.537 176.441 176.117 -0.356 0.000 1.009 197 I CA -0.039 60.916 61.300 -0.575 0.000 1.111 197 I CB 1.790 39.501 38.000 -0.483 0.000 1.262 197 I HN 0.815 nan 8.210 nan 0.000 0.443 198 G N 5.829 114.435 108.800 -0.324 0.000 2.870 198 G HA2 0.678 4.639 3.960 0.000 0.000 0.299 198 G HA3 0.678 4.639 3.960 0.000 0.000 0.299 198 G C -1.497 173.300 174.900 -0.172 0.000 1.324 198 G CA -0.836 44.147 45.100 -0.195 0.000 0.808 198 G HN 0.591 nan 8.290 nan 0.000 0.535 199 R N -0.466 119.964 120.500 -0.117 0.000 2.670 199 R HA 0.666 5.007 4.340 0.000 0.000 0.289 199 R C -0.970 175.256 176.300 -0.122 0.000 0.965 199 R CA -0.887 55.138 56.100 -0.125 0.000 0.899 199 R CB 1.907 32.166 30.300 -0.068 0.000 1.173 199 R HN 0.333 nan 8.270 nan 0.000 0.456 200 L N 2.975 124.071 121.223 -0.212 0.000 2.367 200 L HA 0.379 4.719 4.340 0.000 0.000 0.275 200 L C 0.284 177.198 176.870 0.074 0.000 1.129 200 L CA -0.618 54.103 54.840 -0.198 0.000 0.839 200 L CB 1.273 42.971 42.059 -0.602 0.000 1.133 200 L HN 0.583 nan 8.230 nan 0.000 0.453 201 V N 0.475 120.475 119.914 0.144 0.000 3.102 201 V HA 0.786 4.906 4.120 0.000 0.000 0.312 201 V C -1.087 175.111 176.094 0.174 0.000 1.135 201 V CA -0.822 61.595 62.300 0.196 0.000 1.022 201 V CB 2.246 34.139 31.823 0.116 0.000 1.056 201 V HN 0.912 nan 8.190 nan 0.000 0.436 202 N N -0.311 118.433 118.700 0.074 0.000 2.329 202 N HA 0.618 5.359 4.740 0.000 0.000 0.282 202 N C -1.949 173.451 175.510 -0.183 0.000 1.198 202 N CA -0.721 52.252 53.050 -0.130 0.000 0.790 202 N CB 1.996 40.292 38.487 -0.318 0.000 1.579 202 N HN 0.725 nan 8.380 nan 0.000 0.475 203 D N -0.274 119.981 120.400 -0.240 0.000 2.252 203 D HA 0.602 5.242 4.640 0.000 0.000 0.245 203 D C -0.686 175.626 176.300 0.019 0.000 1.009 203 D CA -0.368 53.607 54.000 -0.042 0.000 0.870 203 D CB 1.806 42.615 40.800 0.014 0.000 1.251 203 D HN 0.669 nan 8.370 nan 0.000 0.460 204 S N 0.167 116.025 115.700 0.264 0.000 2.572 204 S HA 0.792 5.263 4.470 0.000 0.000 0.274 204 S C -1.140 173.771 174.600 0.519 0.000 1.150 204 S CA -1.066 57.342 58.200 0.346 0.000 0.944 204 S CB 1.341 64.702 63.200 0.268 0.000 1.071 204 S HN 0.724 nan 8.310 nan 0.000 0.479 205 W N 0.041 121.370 121.300 0.047 0.000 2.895 205 W HA 0.742 5.403 4.660 0.001 0.000 0.377 205 W C -1.893 174.651 176.519 0.042 0.000 1.191 205 W CA -1.007 56.359 57.345 0.035 0.000 1.179 205 W CB 0.587 30.058 29.460 0.019 0.000 1.469 205 W HN 0.503 nan 8.180 nan 0.000 0.577 206 T N 2.238 116.857 114.554 0.108 0.000 2.786 206 T HA 0.386 4.736 4.350 0.000 0.000 0.283 206 T C -0.071 174.677 174.700 0.079 0.000 0.992 206 T CA -0.350 61.732 62.100 -0.031 0.000 0.954 206 T CB 1.361 70.245 68.868 0.026 0.000 0.934 206 T HN 0.635 nan 8.240 nan 0.000 0.440 207 S N 2.294 117.975 115.700 -0.031 0.000 2.592 207 S HA 0.050 4.520 4.470 0.000 0.000 0.256 207 S C 1.898 176.554 174.600 0.094 0.000 1.369 207 S CA -0.168 58.090 58.200 0.097 0.000 0.984 207 S CB 0.191 63.406 63.200 0.026 0.000 0.919 207 S HN 0.710 nan 8.310 nan 0.000 0.576 208 S N 1.270 117.029 115.700 0.098 0.000 2.381 208 S HA -0.156 4.315 4.470 0.000 0.000 0.230 208 S C 1.524 176.151 174.600 0.044 0.000 1.052 208 S CA 1.691 59.932 58.200 0.068 0.000 1.068 208 S CB -0.831 62.403 63.200 0.056 0.000 0.918 208 S HN 0.875 nan 8.310 nan 0.000 0.448 209 S N 0.872 116.590 115.700 0.030 0.000 2.121 209 S HA 0.396 4.866 4.470 0.000 0.000 0.211 209 S C 1.606 176.210 174.600 0.007 0.000 1.316 209 S CA 0.093 58.301 58.200 0.014 0.000 1.061 209 S CB -0.590 62.614 63.200 0.006 0.000 0.831 209 S HN 0.382 nan 8.310 nan 0.000 0.419 210 G N -0.415 108.381 108.800 -0.007 0.000 3.088 210 G HA2 0.181 4.141 3.960 0.000 0.000 0.217 210 G HA3 0.181 4.141 3.960 0.000 0.000 0.217 210 G C 0.185 175.061 174.900 -0.040 0.000 1.159 210 G CA -0.107 44.983 45.100 -0.017 0.000 0.760 210 G HN 0.707 nan 8.290 nan 0.000 0.550 211 E N 1.746 121.917 120.200 -0.047 0.000 2.918 211 E HA -0.029 4.321 4.350 0.000 0.000 0.232 211 E C 0.412 176.921 176.600 -0.153 0.000 1.073 211 E CA 0.115 56.464 56.400 -0.086 0.000 0.949 211 E CB -0.240 29.416 29.700 -0.074 0.000 0.937 211 E HN 0.271 nan 8.360 nan 0.000 0.536 212 R N 4.854 125.264 120.500 -0.151 0.000 2.296 212 R HA 0.261 4.601 4.340 0.000 0.000 0.323 212 R C -0.006 176.112 176.300 -0.304 0.000 1.067 212 R CA -0.488 55.496 56.100 -0.193 0.000 0.946 212 R CB 0.681 30.912 30.300 -0.115 0.000 0.991 212 R HN 0.329 nan 8.270 nan 0.000 0.448 213 R N 2.583 122.727 120.500 -0.593 0.000 2.668 213 R HA 0.496 4.836 4.340 0.000 0.000 0.279 213 R C -0.878 175.057 176.300 -0.608 0.000 0.976 213 R CA -0.826 54.747 56.100 -0.879 0.000 0.978 213 R CB 1.390 30.523 30.300 -1.946 0.000 1.133 213 R HN 0.502 nan 8.270 nan 0.000 0.484 214 F N 0.952 120.609 119.950 -0.488 0.000 2.650 214 F HA 0.252 4.778 4.527 -0.002 0.000 0.310 214 F C -1.458 174.373 175.800 0.052 0.000 1.112 214 F CA -0.481 57.453 58.000 -0.110 0.000 0.986 214 F CB 1.748 40.712 39.000 -0.060 0.000 1.285 214 F HN 0.492 nan 8.300 nan 0.000 0.440 215 Q N 2.913 122.633 119.800 -0.134 0.000 2.418 215 Q HA 0.644 4.984 4.340 0.000 0.000 0.282 215 Q C -1.856 174.098 176.000 -0.077 0.000 1.044 215 Q CA -1.162 54.681 55.803 0.067 0.000 0.813 215 Q CB 2.551 31.409 28.738 0.199 0.000 1.428 215 Q HN 0.523 nan 8.270 nan 0.000 0.402 216 T N 1.465 116.079 114.554 0.100 0.000 2.823 216 T HA 0.687 5.038 4.350 0.000 0.000 0.279 216 T C -0.608 174.141 174.700 0.082 0.000 0.998 216 T CA -0.588 61.575 62.100 0.105 0.000 0.994 216 T CB 1.183 70.162 68.868 0.185 0.000 0.960 216 T HN 0.493 nan 8.240 nan 0.000 0.448 217 R N 0.848 121.382 120.500 0.057 0.000 2.906 217 R HA 0.828 5.168 4.340 0.000 0.000 0.258 217 R C -1.564 174.744 176.300 0.013 0.000 1.156 217 R CA -0.967 55.155 56.100 0.037 0.000 0.996 217 R CB 1.449 31.767 30.300 0.030 0.000 1.259 217 R HN 0.339 nan 8.270 nan 0.000 0.462 218 V N 0.708 120.622 119.914 -0.001 0.000 2.656 218 V HA 0.303 4.424 4.120 0.000 0.000 0.307 218 V C -0.802 175.290 176.094 -0.003 0.000 1.051 218 V CA -0.733 61.553 62.300 -0.025 0.000 0.893 218 V CB 1.746 33.535 31.823 -0.057 0.000 0.999 218 V HN 0.694 nan 8.190 nan 0.000 0.426 219 E N 3.254 123.460 120.200 0.010 0.000 2.113 219 E HA 0.675 5.026 4.350 0.000 0.000 0.273 219 E C -0.096 176.514 176.600 0.016 0.000 0.924 219 E CA -0.578 55.857 56.400 0.059 0.000 0.764 219 E CB 1.543 31.312 29.700 0.116 0.000 1.104 219 E HN 0.905 nan 8.360 nan 0.000 0.406 220 A N 4.697 127.526 122.820 0.015 0.000 2.462 220 A HA 0.213 4.533 4.320 0.000 0.000 0.243 220 A C 0.434 178.009 177.584 -0.015 0.000 1.076 220 A CA -0.073 51.947 52.037 -0.028 0.000 0.773 220 A CB 0.365 19.352 19.000 -0.023 0.000 1.010 220 A HN 0.904 nan 8.150 nan 0.000 0.493 221 L N 0.690 121.871 121.223 -0.069 0.000 2.653 221 L HA 0.329 4.670 4.340 0.000 0.000 0.230 221 L C 1.152 177.976 176.870 -0.076 0.000 1.055 221 L CA 0.332 55.136 54.840 -0.060 0.000 0.880 221 L CB 0.207 42.216 42.059 -0.084 0.000 1.195 221 L HN 0.785 nan 8.230 nan 0.000 0.492 222 R N 0.576 121.011 120.500 -0.109 0.000 2.626 222 R HA 0.656 4.996 4.340 0.000 0.000 0.274 222 R C -1.994 174.227 176.300 -0.132 0.000 1.031 222 R CA -0.504 55.530 56.100 -0.110 0.000 0.898 222 R CB 1.961 32.233 30.300 -0.046 0.000 1.222 222 R HN -0.047 nan 8.270 nan 0.000 0.455 223 L N 2.843 123.943 121.223 -0.204 0.000 2.401 223 L HA 0.603 4.944 4.340 0.000 0.000 0.266 223 L C -0.682 176.005 176.870 -0.304 0.000 0.991 223 L CA -0.919 53.803 54.840 -0.197 0.000 0.818 223 L CB 2.370 44.312 42.059 -0.195 0.000 1.321 223 L HN 0.611 nan 8.230 nan 0.000 0.413 224 E N 1.831 122.079 120.200 0.080 0.000 2.408 224 E HA 0.383 4.733 4.350 0.000 0.000 0.275 224 E C -1.408 175.430 176.600 0.396 0.000 0.935 224 E CA -0.867 55.634 56.400 0.169 0.000 0.775 224 E CB 3.303 33.120 29.700 0.195 0.000 1.277 224 E HN 0.379 nan 8.360 nan 0.000 0.455 225 R N 2.592 123.337 120.500 0.408 0.000 2.287 225 R HA 0.317 4.658 4.340 0.000 0.000 0.316 225 R C -2.287 174.123 176.300 0.184 0.000 1.050 225 R CA -1.556 54.735 56.100 0.319 0.000 0.983 225 R CB 0.655 31.130 30.300 0.291 0.000 1.140 225 R HN 0.229 nan 8.270 nan 0.000 0.528 226 P HA 0.066 nan 4.420 nan 0.000 0.271 226 P C -0.216 177.127 177.300 0.072 0.000 1.216 226 P CA -0.034 63.120 63.100 0.090 0.000 0.771 226 P CB 1.349 33.106 31.700 0.096 0.000 0.864 227 T N -0.479 114.104 114.554 0.048 0.000 3.308 227 T HA 0.202 4.552 4.350 0.000 0.000 0.270 227 T C 0.677 175.393 174.700 0.027 0.000 0.992 227 T CA -0.681 61.441 62.100 0.038 0.000 0.931 227 T CB 0.002 68.890 68.868 0.034 0.000 1.142 227 T HN 0.308 nan 8.240 nan 0.000 0.525 228 R N 0.000 120.517 120.500 0.028 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.112 56.100 0.021 0.000 0.921 228 R CB 0.000 30.314 30.300 0.024 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535