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 3c60_1_C DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGTYG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWE PE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.114 176.117 -0.006 0.000 1.063 1 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 1 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 2 E N 2.935 123.135 120.200 -0.002 0.000 2.277 2 E HA 0.878 5.226 4.350 -0.002 0.000 0.274 2 E C -0.220 176.385 176.600 0.008 0.000 1.022 2 E CA -0.388 56.010 56.400 -0.004 0.000 0.853 2 E CB 2.053 31.751 29.700 -0.003 0.000 1.086 2 E HN 0.417 nan 8.360 nan 0.000 0.397 3 A N 2.342 125.165 122.820 0.004 0.000 2.522 3 A HA 0.215 4.534 4.320 -0.002 0.000 0.294 3 A C -0.682 176.910 177.584 0.013 0.000 1.001 3 A CA -0.647 51.406 52.037 0.027 0.000 0.642 3 A CB 0.693 19.722 19.000 0.048 0.000 1.326 3 A HN 0.600 nan 8.150 nan 0.000 0.435 4 D N 0.514 120.951 120.400 0.060 0.000 2.183 4 D HA 0.097 4.736 4.640 -0.002 0.000 0.203 4 D C 0.372 176.598 176.300 -0.122 0.000 0.969 4 D CA 1.814 55.836 54.000 0.036 0.000 0.842 4 D CB 0.005 40.929 40.800 0.206 0.000 0.957 4 D HN 0.550 nan 8.370 nan 0.000 0.484 5 H N -1.739 117.351 119.070 0.033 0.000 3.016 5 H HA 0.496 5.051 4.556 -0.002 0.000 0.362 5 H C -1.300 174.043 175.328 0.026 0.000 1.233 5 H CA -0.792 55.261 56.048 0.009 0.000 1.124 5 H CB 2.763 32.632 29.762 0.179 0.000 1.850 5 H HN -0.229 nan 8.280 nan 0.000 0.549 6 V N 1.217 121.170 119.914 0.065 0.000 2.610 6 V HA 0.616 4.735 4.120 -0.002 0.000 0.298 6 V C -0.873 175.234 176.094 0.022 0.000 1.067 6 V CA -0.236 62.088 62.300 0.040 0.000 0.894 6 V CB 1.419 33.221 31.823 -0.034 0.000 1.015 6 V HN 0.902 nan 8.190 nan 0.000 0.432 7 G N 3.364 112.175 108.800 0.018 0.000 2.416 7 G HA2 0.580 4.539 3.960 -0.002 0.000 0.324 7 G HA3 0.580 4.539 3.960 -0.002 0.000 0.324 7 G C -0.300 174.176 174.900 -0.706 0.000 1.194 7 G CA -0.440 44.458 45.100 -0.336 0.000 0.922 7 G HN 0.817 nan 8.290 nan 0.000 0.467 8 T N 1.832 115.990 114.554 -0.660 0.000 3.145 8 T HA 0.211 4.560 4.350 -0.002 0.000 0.362 8 T C -0.851 173.363 174.700 -0.810 0.000 1.340 8 T CA -0.304 61.472 62.100 -0.539 0.000 1.069 8 T CB -0.065 68.605 68.868 -0.330 0.000 1.129 8 T HN 0.389 nan 8.240 nan 0.000 0.585 9 Y N 1.900 121.858 120.300 -0.570 0.000 2.636 9 Y HA 0.507 5.056 4.550 -0.002 0.000 0.334 9 Y C 1.215 176.427 175.900 -1.145 0.000 1.286 9 Y CA -0.947 56.416 58.100 -1.230 0.000 1.688 9 Y CB -0.143 38.099 38.460 -0.363 0.000 1.662 9 Y HN 0.908 nan 8.280 nan 0.000 0.465 10 G N 2.333 110.370 108.800 -1.272 0.000 2.951 10 G HA2 0.030 3.988 3.960 -0.002 0.000 0.508 10 G HA3 0.030 3.988 3.960 -0.002 0.000 0.508 10 G C -1.208 173.455 174.900 -0.395 0.000 1.203 10 G CA -1.084 43.709 45.100 -0.511 0.000 1.209 10 G HN 0.365 nan 8.290 nan 0.000 0.552 11 I N 2.076 122.335 120.570 -0.519 0.000 2.476 11 I HA 0.425 4.594 4.170 -0.002 0.000 0.281 11 I C 0.073 176.095 176.117 -0.158 0.000 1.040 11 I CA -0.672 60.471 61.300 -0.261 0.000 1.094 11 I CB 2.084 39.936 38.000 -0.248 0.000 1.219 11 I HN 0.364 nan 8.210 nan 0.000 0.450 12 S N 5.417 121.162 115.700 0.075 0.000 2.449 12 S HA 0.715 5.184 4.470 -0.002 0.000 0.310 12 S C -0.350 174.357 174.600 0.178 0.000 1.096 12 S CA -0.721 57.620 58.200 0.235 0.000 1.095 12 S CB 2.189 65.583 63.200 0.324 0.000 1.007 12 S HN 0.262 nan 8.310 nan 0.000 0.474 13 V N 3.646 123.663 119.914 0.172 0.000 2.656 13 V HA 0.540 4.659 4.120 -0.002 0.000 0.307 13 V C -1.428 174.766 176.094 0.167 0.000 1.051 13 V CA -0.721 61.659 62.300 0.132 0.000 0.893 13 V CB 1.505 33.327 31.823 -0.001 0.000 0.999 13 V HN 0.889 nan 8.190 nan 0.000 0.426 14 Y N 3.085 123.396 120.300 0.019 0.000 2.421 14 Y HA 0.593 5.141 4.550 -0.002 0.000 0.339 14 Y C -0.303 175.589 175.900 -0.014 0.000 0.996 14 Y CA -0.444 57.661 58.100 0.007 0.000 1.046 14 Y CB 2.091 40.573 38.460 0.036 0.000 1.226 14 Y HN 0.668 nan 8.280 nan 0.000 0.445 15 Q N 2.794 122.245 119.800 -0.582 0.000 2.345 15 Q HA 0.696 5.035 4.340 -0.002 0.000 0.268 15 Q C -1.367 174.363 176.000 -0.450 0.000 1.054 15 Q CA -1.131 54.441 55.803 -0.386 0.000 0.835 15 Q CB 2.472 31.030 28.738 -0.300 0.000 1.339 15 Q HN 0.591 nan 8.270 nan 0.000 0.447 16 S N 1.521 117.108 115.700 -0.189 0.000 2.546 16 S HA 0.589 5.058 4.470 -0.002 0.000 0.272 16 S C -2.367 172.194 174.600 -0.064 0.000 1.140 16 S CA -1.041 57.096 58.200 -0.106 0.000 0.920 16 S CB 0.980 64.182 63.200 0.004 0.000 1.083 16 S HN 0.563 nan 8.310 nan 0.000 0.476 17 P HA 0.562 nan 4.420 nan 0.000 0.277 17 P C 0.868 178.127 177.300 -0.069 0.000 1.276 17 P CA 0.474 63.540 63.100 -0.057 0.000 0.788 17 P CB 0.092 31.759 31.700 -0.056 0.000 1.114 18 G N -0.563 108.207 108.800 -0.051 0.000 2.279 18 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.223 18 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.223 18 G C 0.224 175.078 174.900 -0.078 0.000 1.015 18 G CA 0.576 45.648 45.100 -0.046 0.000 0.621 18 G HN 0.873 nan 8.290 nan 0.000 0.506 19 D N 0.267 120.580 120.400 -0.146 0.000 2.737 19 D HA -0.169 4.469 4.640 -0.002 0.000 0.238 19 D C 0.189 176.349 176.300 -0.233 0.000 1.157 19 D CA 1.395 55.292 54.000 -0.172 0.000 0.694 19 D CB -1.484 39.344 40.800 0.047 0.000 1.021 19 D HN 0.925 nan 8.370 nan 0.000 0.420 20 I N 0.229 120.542 120.570 -0.428 0.000 2.354 20 I HA 0.657 4.826 4.170 -0.002 0.000 0.292 20 I C 1.334 177.276 176.117 -0.292 0.000 0.989 20 I CA -0.379 60.758 61.300 -0.272 0.000 1.188 20 I CB 2.086 39.953 38.000 -0.220 0.000 1.342 20 I HN 0.195 nan 8.210 nan 0.000 0.457 21 G N 4.404 113.181 108.800 -0.038 0.000 2.574 21 G HA2 0.668 4.626 3.960 -0.002 0.000 0.299 21 G HA3 0.668 4.626 3.960 -0.002 0.000 0.299 21 G C -1.784 173.176 174.900 0.101 0.000 1.298 21 G CA -0.438 44.728 45.100 0.111 0.000 0.952 21 G HN 0.572 nan 8.290 nan 0.000 0.477 22 Q N -0.515 119.364 119.800 0.133 0.000 2.320 22 Q HA 0.549 4.888 4.340 -0.002 0.000 0.272 22 Q C -2.444 173.689 176.000 0.222 0.000 1.023 22 Q CA -0.913 54.970 55.803 0.134 0.000 0.855 22 Q CB 2.745 31.502 28.738 0.032 0.000 1.367 22 Q HN 0.640 nan 8.270 nan 0.000 0.406 23 Y N 2.575 122.951 120.300 0.127 0.000 2.329 23 Y HA 0.587 5.136 4.550 -0.002 0.000 0.328 23 Y C -1.159 174.814 175.900 0.122 0.000 0.992 23 Y CA -0.088 58.097 58.100 0.142 0.000 1.151 23 Y CB 1.858 40.438 38.460 0.200 0.000 1.150 23 Y HN 0.769 nan 8.280 nan 0.000 0.450 24 T N 1.595 115.870 114.554 -0.465 0.000 2.838 24 T HA 0.656 5.004 4.350 -0.002 0.000 0.292 24 T C -1.660 172.691 174.700 -0.580 0.000 1.113 24 T CA -0.708 61.127 62.100 -0.441 0.000 1.008 24 T CB 1.794 70.470 68.868 -0.319 0.000 1.259 24 T HN 0.295 nan 8.240 nan 0.000 0.520 25 F N 0.405 119.755 119.950 -1.000 0.000 2.529 25 F HA 0.657 5.183 4.527 -0.001 0.000 0.320 25 F C 0.183 175.703 175.800 -0.466 0.000 1.118 25 F CA -0.792 56.709 58.000 -0.831 0.000 0.915 25 F CB 2.296 40.506 39.000 -1.317 0.000 1.161 25 F HN 0.732 nan 8.300 nan 0.000 0.445 26 E N 2.801 122.865 120.200 -0.227 0.000 2.288 26 E HA 0.531 4.880 4.350 -0.002 0.000 0.268 26 E C -1.856 174.793 176.600 0.081 0.000 0.885 26 E CA -0.896 55.473 56.400 -0.051 0.000 0.767 26 E CB 2.962 32.610 29.700 -0.086 0.000 1.220 26 E HN 0.360 nan 8.360 nan 0.000 0.427 27 F N 2.345 122.315 119.950 0.034 0.000 2.573 27 F HA 0.240 4.766 4.527 -0.002 0.000 0.316 27 F C -0.388 175.484 175.800 0.120 0.000 1.148 27 F CA -0.919 57.125 58.000 0.073 0.000 0.940 27 F CB 1.186 40.311 39.000 0.208 0.000 1.214 27 F HN 0.491 nan 8.300 nan 0.000 0.448 28 D N 3.788 123.806 120.400 -0.637 0.000 3.059 28 D HA -0.220 4.419 4.640 -0.002 0.000 0.222 28 D C 1.271 177.475 176.300 -0.159 0.000 1.185 28 D CA 2.214 55.932 54.000 -0.470 0.000 0.904 28 D CB -1.058 39.395 40.800 -0.578 0.000 1.122 28 D HN 1.353 nan 8.370 nan 0.000 0.410 29 G N -0.789 107.993 108.800 -0.029 0.000 2.201 29 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.212 29 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.212 29 G C -0.179 174.870 174.900 0.250 0.000 0.994 29 G CA 0.248 45.411 45.100 0.105 0.000 0.644 29 G HN 0.425 nan 8.290 nan 0.000 0.508 30 D N 0.495 121.038 120.400 0.239 0.000 2.268 30 D HA 0.412 5.051 4.640 -0.002 0.000 0.249 30 D C -0.157 176.372 176.300 0.382 0.000 1.008 30 D CA -0.447 53.768 54.000 0.359 0.000 0.939 30 D CB 1.716 42.658 40.800 0.236 0.000 1.170 30 D HN 0.355 nan 8.370 nan 0.000 0.468 31 E N 1.568 122.022 120.200 0.424 0.000 2.152 31 E HA 0.111 4.460 4.350 -0.002 0.000 0.285 31 E C 0.587 177.300 176.600 0.188 0.000 1.043 31 E CA -0.395 56.100 56.400 0.160 0.000 0.839 31 E CB 0.706 30.409 29.700 0.005 0.000 1.069 31 E HN 0.384 nan 8.360 nan 0.000 0.399 32 L N 4.884 126.196 121.223 0.149 0.000 1.973 32 L HA 0.028 4.367 4.340 -0.002 0.000 0.208 32 L C 0.644 177.634 176.870 0.199 0.000 1.073 32 L CA 1.114 56.139 54.840 0.308 0.000 0.746 32 L CB -0.296 41.959 42.059 0.327 0.000 0.891 32 L HN 0.601 nan 8.230 nan 0.000 0.433 33 F N -2.452 117.404 119.950 -0.157 0.000 2.779 33 F HA 0.545 5.071 4.527 -0.002 0.000 0.316 33 F C -1.195 174.497 175.800 -0.180 0.000 1.164 33 F CA -1.914 55.872 58.000 -0.356 0.000 0.924 33 F CB 1.068 39.368 39.000 -1.167 0.000 1.348 33 F HN -0.025 nan 8.300 nan 0.000 0.467 34 Y N -0.525 119.838 120.300 0.105 0.000 2.534 34 Y HA 0.788 5.336 4.550 -0.002 0.000 0.345 34 Y C -2.033 174.021 175.900 0.257 0.000 1.031 34 Y CA -1.901 56.256 58.100 0.094 0.000 1.022 34 Y CB 1.316 39.781 38.460 0.008 0.000 1.292 34 Y HN 0.594 nan 8.280 nan 0.000 0.459 35 V N 3.279 123.418 119.914 0.374 0.000 2.432 35 V HA 0.106 4.225 4.120 -0.002 0.000 0.275 35 V C -0.104 176.167 176.094 0.295 0.000 1.043 35 V CA -0.501 61.956 62.300 0.263 0.000 0.925 35 V CB 1.118 33.166 31.823 0.376 0.000 0.985 35 V HN 0.866 nan 8.190 nan 0.000 0.466 36 D N 4.874 125.370 120.400 0.161 0.000 2.383 36 D HA 0.037 4.676 4.640 -0.002 0.000 0.245 36 D C 0.913 177.320 176.300 0.179 0.000 1.263 36 D CA -0.439 53.715 54.000 0.257 0.000 0.936 36 D CB 1.216 42.126 40.800 0.183 0.000 1.053 36 D HN 0.278 nan 8.370 nan 0.000 0.507 37 L N 3.579 124.918 121.223 0.194 0.000 2.349 37 L HA -0.141 4.197 4.340 -0.002 0.000 0.220 37 L C 1.619 178.552 176.870 0.104 0.000 1.130 37 L CA 1.279 56.204 54.840 0.141 0.000 0.791 37 L CB -0.617 41.533 42.059 0.151 0.000 0.918 37 L HN 0.391 nan 8.230 nan 0.000 0.444 38 D N -1.062 119.401 120.400 0.105 0.000 2.369 38 D HA -0.010 4.629 4.640 -0.002 0.000 0.231 38 D C 1.953 178.293 176.300 0.068 0.000 0.967 38 D CA 0.578 54.626 54.000 0.080 0.000 0.905 38 D CB 0.198 41.046 40.800 0.079 0.000 1.044 38 D HN 0.227 nan 8.370 nan 0.000 0.487 39 K N 0.838 121.284 120.400 0.077 0.000 2.486 39 K HA 0.017 4.336 4.320 -0.002 0.000 0.194 39 K C -0.031 176.596 176.600 0.045 0.000 1.033 39 K CA 0.214 56.537 56.287 0.060 0.000 1.004 39 K CB 0.375 32.915 32.500 0.068 0.000 0.798 39 K HN -0.104 nan 8.250 nan 0.000 0.495 40 K N 1.407 121.837 120.400 0.051 0.000 3.077 40 K HA -0.194 4.124 4.320 -0.002 0.000 0.264 40 K C -0.639 175.973 176.600 0.020 0.000 1.008 40 K CA 1.284 57.591 56.287 0.033 0.000 0.740 40 K CB -2.102 30.408 32.500 0.016 0.000 1.273 40 K HN 0.711 nan 8.250 nan 0.000 0.477 41 E N -1.703 118.511 120.200 0.025 0.000 2.356 41 E HA 0.443 4.792 4.350 -0.002 0.000 0.275 41 E C -0.905 175.676 176.600 -0.032 0.000 0.904 41 E CA -0.999 55.401 56.400 0.000 0.000 0.757 41 E CB 1.304 31.007 29.700 0.005 0.000 1.232 41 E HN -0.037 nan 8.360 nan 0.000 0.442 42 T N 1.235 115.760 114.554 -0.049 0.000 2.913 42 T HA 0.348 4.697 4.350 -0.002 0.000 0.297 42 T C -0.414 174.173 174.700 -0.188 0.000 1.029 42 T CA -0.327 61.683 62.100 -0.150 0.000 1.104 42 T CB 0.822 69.551 68.868 -0.231 0.000 0.964 42 T HN 0.331 nan 8.240 nan 0.000 0.532 43 V N 3.090 122.771 119.914 -0.388 0.000 2.488 43 V HA 0.312 4.431 4.120 -0.002 0.000 0.293 43 V C -1.053 174.933 176.094 -0.179 0.000 1.027 43 V CA -1.163 60.945 62.300 -0.321 0.000 0.862 43 V CB 1.020 32.386 31.823 -0.762 0.000 1.008 43 V HN 0.850 nan 8.190 nan 0.000 0.428 44 W N 4.118 125.452 121.300 0.055 0.000 2.316 44 W HA 0.534 5.193 4.660 -0.002 0.000 0.321 44 W C 1.291 177.911 176.519 0.168 0.000 1.203 44 W CA -0.666 56.797 57.345 0.195 0.000 1.214 44 W CB 1.051 30.629 29.460 0.197 0.000 1.169 44 W HN 0.624 nan 8.180 nan 0.000 0.561 45 M N 2.126 121.953 119.600 0.378 0.000 2.086 45 M HA -0.020 4.459 4.480 -0.002 0.000 0.261 45 M C 0.326 176.709 176.300 0.139 0.000 1.067 45 M CA 1.823 57.272 55.300 0.248 0.000 1.116 45 M CB -0.258 32.478 32.600 0.227 0.000 1.348 45 M HN 0.145 nan 8.290 nan 0.000 0.407 46 L N 1.854 123.155 121.223 0.131 0.000 2.282 46 L HA 0.282 4.621 4.340 -0.002 0.000 0.287 46 L C -1.610 175.350 176.870 0.151 0.000 1.075 46 L CA -1.920 52.922 54.840 0.002 0.000 0.839 46 L CB 0.253 42.095 42.059 -0.361 0.000 1.219 46 L HN 0.173 nan 8.230 nan 0.000 0.434 47 P HA -0.247 nan 4.420 nan 0.000 0.217 47 P C 0.949 178.275 177.300 0.042 0.000 1.148 47 P CA 1.385 64.537 63.100 0.087 0.000 0.828 47 P CB 0.338 32.061 31.700 0.039 0.000 0.783 48 E N -1.104 119.135 120.200 0.065 0.000 2.106 48 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 48 E C 1.774 178.431 176.600 0.094 0.000 0.984 48 E CA 0.737 57.177 56.400 0.067 0.000 0.806 48 E CB -1.158 28.605 29.700 0.104 0.000 0.750 48 E HN 0.047 nan 8.360 nan 0.000 0.458 49 F N 1.748 121.624 119.950 -0.122 0.000 2.269 49 F HA 0.087 4.612 4.527 -0.002 0.000 0.301 49 F C 2.382 177.718 175.800 -0.772 0.000 1.082 49 F CA 1.255 59.116 58.000 -0.233 0.000 1.360 49 F CB -0.623 38.419 39.000 0.069 0.000 1.041 49 F HN 0.217 nan 8.300 nan 0.000 0.512 50 G N -1.569 106.848 108.800 -0.639 0.000 2.712 50 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.212 50 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.212 50 G C 1.547 176.073 174.900 -0.625 0.000 1.142 50 G CA 0.105 44.459 45.100 -1.243 0.000 0.789 50 G HN 0.204 nan 8.290 nan 0.000 0.535 51 Q N -0.200 119.379 119.800 -0.370 0.000 2.269 51 Q HA 0.173 4.512 4.340 -0.002 0.000 0.201 51 Q C 2.548 178.401 176.000 -0.246 0.000 0.946 51 Q CA 0.502 56.167 55.803 -0.230 0.000 0.877 51 Q CB 0.085 28.743 28.738 -0.132 0.000 0.963 51 Q HN 0.530 nan 8.270 nan 0.000 0.472 52 L N -0.949 120.083 121.223 -0.318 0.000 2.189 52 L HA 0.231 4.569 4.340 -0.002 0.000 0.199 52 L C 1.303 177.984 176.870 -0.315 0.000 1.074 52 L CA 0.528 55.199 54.840 -0.283 0.000 0.783 52 L CB -0.359 41.523 42.059 -0.294 0.000 0.955 52 L HN -0.079 nan 8.230 nan 0.000 0.460 53 A N 0.008 122.541 122.820 -0.478 0.000 2.352 53 A HA 0.749 5.068 4.320 -0.002 0.000 0.299 53 A C -0.218 177.155 177.584 -0.351 0.000 1.160 53 A CA 0.026 51.847 52.037 -0.360 0.000 0.933 53 A CB 1.211 20.047 19.000 -0.273 0.000 1.387 53 A HN 0.277 nan 8.150 nan 0.000 0.487 54 S N -1.768 113.926 115.700 -0.010 0.000 2.588 54 S HA 0.739 5.208 4.470 -0.002 0.000 0.269 54 S C -1.255 173.509 174.600 0.273 0.000 1.157 54 S CA -0.491 57.806 58.200 0.162 0.000 0.824 54 S CB 1.248 64.453 63.200 0.009 0.000 1.126 54 S HN 1.668 nan 8.310 nan 0.000 0.464 55 F N 1.382 121.296 119.950 -0.059 0.000 2.623 55 F HA 0.419 4.945 4.527 -0.002 0.000 0.323 55 F C -1.389 174.276 175.800 -0.226 0.000 1.158 55 F CA -0.490 57.348 58.000 -0.270 0.000 1.030 55 F CB 1.534 40.066 39.000 -0.780 0.000 1.280 55 F HN 0.789 nan 8.300 nan 0.000 0.474 56 D N 7.672 127.568 120.400 -0.840 0.000 2.371 56 D HA 0.222 4.861 4.640 -0.002 0.000 0.256 56 D C -1.873 174.009 176.300 -0.696 0.000 1.193 56 D CA -1.819 51.814 54.000 -0.611 0.000 0.881 56 D CB 2.031 42.540 40.800 -0.485 0.000 1.143 56 D HN 0.292 nan 8.370 nan 0.000 0.473 57 P HA -0.169 nan 4.420 nan 0.000 0.216 57 P C 1.242 178.474 177.300 -0.113 0.000 1.150 57 P CA 1.083 64.142 63.100 -0.069 0.000 0.843 57 P CB 0.273 31.954 31.700 -0.032 0.000 0.787 58 Q N -1.036 118.662 119.800 -0.170 0.000 2.308 58 Q HA -0.101 4.238 4.340 -0.002 0.000 0.209 58 Q C 2.295 178.193 176.000 -0.169 0.000 0.985 58 Q CA 1.823 57.539 55.803 -0.145 0.000 0.881 58 Q CB -1.436 27.222 28.738 -0.133 0.000 0.917 58 Q HN 0.324 nan 8.270 nan 0.000 0.443 59 G N 0.194 108.841 108.800 -0.255 0.000 2.422 59 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.218 59 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.218 59 G C 1.416 176.215 174.900 -0.169 0.000 1.140 59 G CA 0.844 45.851 45.100 -0.156 0.000 0.775 59 G HN 0.490 nan 8.290 nan 0.000 0.545 60 G N 0.532 109.152 108.800 -0.300 0.000 2.459 60 G HA2 0.031 3.990 3.960 -0.002 0.000 0.213 60 G HA3 0.031 3.990 3.960 -0.002 0.000 0.213 60 G C 1.765 176.393 174.900 -0.452 0.000 1.155 60 G CA 0.306 44.793 45.100 -1.022 0.000 0.811 60 G HN 0.388 nan 8.290 nan 0.000 0.534 61 L N -0.042 121.066 121.223 -0.191 0.000 2.017 61 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 61 L C 3.087 179.906 176.870 -0.086 0.000 1.073 61 L CA 1.030 55.816 54.840 -0.089 0.000 0.745 61 L CB -0.328 41.700 42.059 -0.051 0.000 0.894 61 L HN 0.135 nan 8.230 nan 0.000 0.432 62 Q N 0.070 119.812 119.800 -0.096 0.000 2.124 62 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 62 Q C 1.982 177.949 176.000 -0.053 0.000 0.977 62 Q CA 1.753 57.516 55.803 -0.067 0.000 0.850 62 Q CB -0.301 28.403 28.738 -0.056 0.000 0.901 62 Q HN 0.557 nan 8.270 nan 0.000 0.429 63 N N -0.137 118.521 118.700 -0.070 0.000 2.084 63 N HA -0.106 4.633 4.740 -0.002 0.000 0.190 63 N C 1.791 177.315 175.510 0.022 0.000 1.030 63 N CA 0.877 53.928 53.050 0.001 0.000 0.849 63 N CB -0.011 38.509 38.487 0.055 0.000 1.012 63 N HN 0.131 nan 8.380 nan 0.000 0.423 64 I N 1.159 121.735 120.570 0.010 0.000 2.194 64 I HA -0.269 3.900 4.170 -0.002 0.000 0.246 64 I C 2.265 178.334 176.117 -0.080 0.000 1.093 64 I CA 1.073 62.395 61.300 0.038 0.000 1.355 64 I CB -1.416 36.632 38.000 0.080 0.000 1.046 64 I HN 0.172 nan 8.210 nan 0.000 0.413 65 A N 0.537 123.315 122.820 -0.071 0.000 1.883 65 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 65 A C 2.490 180.021 177.584 -0.087 0.000 1.186 65 A CA 2.068 54.047 52.037 -0.097 0.000 0.624 65 A CB -0.962 18.000 19.000 -0.064 0.000 0.822 65 A HN 0.264 nan 8.150 nan 0.000 0.444 66 V N -0.472 119.416 119.914 -0.043 0.000 2.343 66 V HA -0.220 3.898 4.120 -0.002 0.000 0.247 66 V C 2.543 178.647 176.094 0.016 0.000 1.051 66 V CA 1.876 64.174 62.300 -0.003 0.000 1.036 66 V CB -0.930 30.900 31.823 0.011 0.000 0.654 66 V HN 0.355 nan 8.190 nan 0.000 0.451 67 V N 0.299 120.207 119.914 -0.011 0.000 2.287 67 V HA -0.338 3.780 4.120 -0.002 0.000 0.248 67 V C 2.490 178.505 176.094 -0.132 0.000 1.053 67 V CA 2.547 64.845 62.300 -0.003 0.000 1.027 67 V CB -0.718 31.147 31.823 0.070 0.000 0.646 67 V HN 0.622 nan 8.190 nan 0.000 0.447 68 K N -0.408 119.719 120.400 -0.455 0.000 2.044 68 K HA -0.314 4.005 4.320 -0.002 0.000 0.210 68 K C 2.189 178.631 176.600 -0.262 0.000 1.049 68 K CA 2.381 58.149 56.287 -0.865 0.000 0.927 68 K CB -0.369 31.460 32.500 -1.118 0.000 0.713 68 K HN 0.670 nan 8.250 nan 0.000 0.443 69 H N 0.817 119.766 119.070 -0.201 0.000 2.253 69 H HA -0.091 4.463 4.556 -0.002 0.000 0.296 69 H C 1.744 177.044 175.328 -0.046 0.000 1.074 69 H CA 2.536 58.527 56.048 -0.094 0.000 1.263 69 H CB -0.287 29.432 29.762 -0.071 0.000 1.363 69 H HN 0.330 nan 8.280 nan 0.000 0.489 70 N N 0.310 118.994 118.700 -0.027 0.000 2.192 70 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 70 N C 1.980 177.456 175.510 -0.056 0.000 1.013 70 N CA 1.137 54.157 53.050 -0.050 0.000 0.863 70 N CB -0.529 37.983 38.487 0.042 0.000 0.990 70 N HN 0.370 nan 8.380 nan 0.000 0.430 71 L N 0.711 121.925 121.223 -0.014 0.000 2.046 71 L HA 0.034 4.372 4.340 -0.002 0.000 0.208 71 L C 2.030 178.904 176.870 0.007 0.000 1.077 71 L CA 1.831 56.700 54.840 0.049 0.000 0.747 71 L CB -1.173 40.998 42.059 0.187 0.000 0.896 71 L HN 0.154 nan 8.230 nan 0.000 0.432 72 G N -1.069 107.701 108.800 -0.049 0.000 2.418 72 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 72 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 72 G C 1.504 176.342 174.900 -0.104 0.000 1.158 72 G CA 1.060 46.118 45.100 -0.069 0.000 0.771 72 G HN 0.343 nan 8.290 nan 0.000 0.545 73 V N 1.081 120.887 119.914 -0.180 0.000 2.261 73 V HA -0.095 4.024 4.120 -0.002 0.000 0.246 73 V C 2.808 178.864 176.094 -0.063 0.000 1.047 73 V CA 1.066 63.280 62.300 -0.142 0.000 1.015 73 V CB -0.429 31.290 31.823 -0.173 0.000 0.642 73 V HN 0.211 nan 8.190 nan 0.000 0.446 74 L N 0.058 121.256 121.223 -0.041 0.000 2.141 74 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 74 L C 2.578 179.447 176.870 -0.002 0.000 1.094 74 L CA 2.142 56.975 54.840 -0.011 0.000 0.763 74 L CB -1.818 40.243 42.059 0.004 0.000 0.908 74 L HN 0.428 nan 8.230 nan 0.000 0.437 75 T N -0.238 114.315 114.554 -0.000 0.000 2.759 75 T HA -0.204 4.144 4.350 -0.002 0.000 0.269 75 T C 1.958 176.658 174.700 -0.001 0.000 1.042 75 T CA 1.367 63.471 62.100 0.007 0.000 1.140 75 T CB 0.038 68.912 68.868 0.010 0.000 0.864 75 T HN 0.360 nan 8.240 nan 0.000 0.455 76 K N 0.623 121.016 120.400 -0.011 0.000 2.021 76 K HA 0.113 4.432 4.320 -0.002 0.000 0.205 76 K C 2.453 179.049 176.600 -0.007 0.000 1.047 76 K CA 0.519 56.800 56.287 -0.010 0.000 0.943 76 K CB -0.150 32.339 32.500 -0.018 0.000 0.725 76 K HN 0.066 nan 8.250 nan 0.000 0.439 77 R N 1.427 121.922 120.500 -0.009 0.000 2.276 77 R HA -0.116 4.223 4.340 -0.002 0.000 0.243 77 R C 0.606 176.907 176.300 0.001 0.000 1.161 77 R CA 1.715 57.813 56.100 -0.004 0.000 1.007 77 R CB -0.028 30.269 30.300 -0.004 0.000 0.867 77 R HN 0.204 nan 8.270 nan 0.000 0.472 78 S N 0.027 115.728 115.700 0.003 0.000 2.668 78 S HA 0.067 4.536 4.470 -0.002 0.000 0.244 78 S C -0.628 173.976 174.600 0.006 0.000 1.140 78 S CA -0.537 57.666 58.200 0.006 0.000 1.134 78 S CB -0.625 62.582 63.200 0.011 0.000 0.954 78 S HN 0.490 nan 8.310 nan 0.000 0.490 79 N N 1.322 120.023 118.700 0.002 0.000 2.777 79 N HA -0.215 4.524 4.740 -0.002 0.000 0.290 79 N C -0.316 175.195 175.510 0.002 0.000 1.040 79 N CA 0.478 53.529 53.050 0.001 0.000 0.819 79 N CB -1.549 36.938 38.487 0.000 0.000 0.952 79 N HN 0.498 nan 8.380 nan 0.000 0.584 80 S N -1.505 114.197 115.700 0.003 0.000 3.486 80 S HA -0.182 4.287 4.470 -0.002 0.000 0.371 80 S C 0.238 174.843 174.600 0.008 0.000 1.001 80 S CA 1.209 59.411 58.200 0.004 0.000 1.164 80 S CB -1.020 62.179 63.200 -0.002 0.000 0.911 80 S HN 0.727 nan 8.310 nan 0.000 0.472 81 T N 4.091 118.654 114.554 0.015 0.000 2.751 81 T HA 0.314 4.663 4.350 -0.002 0.000 0.290 81 T C -0.781 173.938 174.700 0.033 0.000 0.919 81 T CA -0.687 61.426 62.100 0.021 0.000 1.136 81 T CB 0.402 69.284 68.868 0.024 0.000 0.875 81 T HN 0.335 nan 8.240 nan 0.000 0.532 82 P HA 0.461 nan 4.420 nan 0.000 0.274 82 P C -1.026 176.323 177.300 0.081 0.000 1.246 82 P CA -0.722 62.402 63.100 0.040 0.000 0.795 82 P CB 0.759 32.467 31.700 0.013 0.000 1.006 83 A N 1.286 124.178 122.820 0.120 0.000 2.328 83 A HA 0.500 4.819 4.320 -0.002 0.000 0.284 83 A C 0.532 178.256 177.584 0.232 0.000 1.160 83 A CA -0.413 51.768 52.037 0.240 0.000 0.818 83 A CB -0.315 18.893 19.000 0.346 0.000 1.087 83 A HN 0.589 nan 8.150 nan 0.000 0.504 84 T N 1.915 116.613 114.554 0.240 0.000 2.761 84 T HA 0.317 4.665 4.350 -0.002 0.000 0.296 84 T C 0.247 175.125 174.700 0.297 0.000 0.934 84 T CA -0.801 61.412 62.100 0.187 0.000 1.091 84 T CB 0.058 68.989 68.868 0.106 0.000 0.896 84 T HN 0.573 nan 8.240 nan 0.000 0.515 85 N N 2.314 121.157 118.700 0.239 0.000 2.297 85 N HA 0.257 4.996 4.740 -0.002 0.000 0.232 85 N C 0.240 175.910 175.510 0.268 0.000 1.311 85 N CA -0.108 53.109 53.050 0.279 0.000 0.897 85 N CB 0.287 38.866 38.487 0.153 0.000 1.137 85 N HN 0.668 nan 8.380 nan 0.000 0.449 86 E N -0.874 119.517 120.200 0.319 0.000 2.416 86 E HA 0.589 4.938 4.350 -0.002 0.000 0.273 86 E C -1.243 175.500 176.600 0.239 0.000 0.935 86 E CA -0.943 55.603 56.400 0.244 0.000 0.784 86 E CB 2.034 31.885 29.700 0.252 0.000 1.301 86 E HN 0.521 nan 8.360 nan 0.000 0.454 87 A N 2.763 125.674 122.820 0.151 0.000 2.273 87 A HA 0.483 4.802 4.320 -0.002 0.000 0.320 87 A C -2.252 175.383 177.584 0.085 0.000 1.358 87 A CA -1.435 50.679 52.037 0.128 0.000 0.910 87 A CB 0.134 19.180 19.000 0.078 0.000 1.159 87 A HN 0.176 nan 8.150 nan 0.000 0.526 88 P HA 0.160 nan 4.420 nan 0.000 0.271 88 P C -0.987 176.292 177.300 -0.035 0.000 1.216 88 P CA 0.151 63.240 63.100 -0.019 0.000 0.776 88 P CB 0.819 32.463 31.700 -0.093 0.000 0.881 89 Q N 1.275 121.038 119.800 -0.062 0.000 2.333 89 Q HA 0.646 4.985 4.340 -0.002 0.000 0.268 89 Q C -0.320 175.620 176.000 -0.099 0.000 1.007 89 Q CA -0.792 54.980 55.803 -0.051 0.000 0.810 89 Q CB 2.113 30.841 28.738 -0.017 0.000 1.264 89 Q HN 0.504 nan 8.270 nan 0.000 0.452 90 A N 2.056 124.825 122.820 -0.085 0.000 2.256 90 A HA 0.890 5.209 4.320 -0.002 0.000 0.318 90 A C -0.406 177.173 177.584 -0.009 0.000 1.103 90 A CA -0.333 51.638 52.037 -0.109 0.000 0.860 90 A CB 1.269 20.177 19.000 -0.155 0.000 1.182 90 A HN 0.610 nan 8.150 nan 0.000 0.501 91 T N -0.122 114.442 114.554 0.018 0.000 3.193 91 T HA 0.492 4.841 4.350 -0.002 0.000 0.332 91 T C -1.241 173.483 174.700 0.039 0.000 1.208 91 T CA -0.338 61.838 62.100 0.127 0.000 1.080 91 T CB 1.340 70.390 68.868 0.303 0.000 1.180 91 T HN 0.591 nan 8.240 nan 0.000 0.469 92 V N 4.391 124.337 119.914 0.053 0.000 2.680 92 V HA 0.944 5.063 4.120 -0.002 0.000 0.309 92 V C -0.881 175.150 176.094 -0.105 0.000 1.052 92 V CA -0.808 61.406 62.300 -0.143 0.000 0.908 92 V CB 1.312 33.083 31.823 -0.086 0.000 1.001 92 V HN 0.928 nan 8.190 nan 0.000 0.431 93 F N 3.129 122.909 119.950 -0.284 0.000 2.741 93 F HA 0.827 5.353 4.527 -0.002 0.000 0.311 93 F C -3.214 172.378 175.800 -0.348 0.000 1.149 93 F CA -2.236 55.589 58.000 -0.293 0.000 0.930 93 F CB 1.653 40.610 39.000 -0.072 0.000 1.312 93 F HN 0.312 nan 8.300 nan 0.000 0.450 94 P HA 0.230 nan 4.420 nan 0.000 0.286 94 P C -0.433 177.013 177.300 0.244 0.000 1.261 94 P CA -0.444 62.700 63.100 0.073 0.000 0.821 94 P CB 2.629 34.426 31.700 0.160 0.000 1.013 95 K N 1.593 122.095 120.400 0.169 0.000 2.209 95 K HA -0.028 4.291 4.320 -0.002 0.000 0.204 95 K C 0.554 177.227 176.600 0.120 0.000 1.048 95 K CA 1.132 57.527 56.287 0.180 0.000 0.940 95 K CB 0.068 32.648 32.500 0.133 0.000 0.729 95 K HN 0.657 nan 8.250 nan 0.000 0.451 96 S N -0.265 115.493 115.700 0.098 0.000 2.607 96 S HA 0.435 4.904 4.470 -0.002 0.000 0.273 96 S C -2.971 171.683 174.600 0.090 0.000 1.148 96 S CA -1.703 56.538 58.200 0.069 0.000 0.833 96 S CB 1.794 65.015 63.200 0.035 0.000 1.130 96 S HN -0.032 nan 8.310 nan 0.000 0.470 97 P HA 0.087 nan 4.420 nan 0.000 0.262 97 P C -0.337 177.026 177.300 0.106 0.000 1.182 97 P CA -0.045 63.113 63.100 0.096 0.000 0.761 97 P CB 0.113 31.851 31.700 0.064 0.000 0.795 98 V N 4.838 124.851 119.914 0.165 0.000 2.637 98 V HA 0.137 4.256 4.120 -0.002 0.000 0.296 98 V C 0.620 176.781 176.094 0.111 0.000 1.046 98 V CA 0.140 62.548 62.300 0.180 0.000 1.066 98 V CB 0.335 32.353 31.823 0.326 0.000 0.968 98 V HN 0.383 nan 8.190 nan 0.000 0.483 99 L N 5.696 126.960 121.223 0.069 0.000 2.504 99 L HA 0.412 4.751 4.340 -0.002 0.000 0.265 99 L C -0.544 176.345 176.870 0.031 0.000 0.975 99 L CA -0.680 54.186 54.840 0.044 0.000 0.864 99 L CB 1.396 43.468 42.059 0.021 0.000 1.212 99 L HN 0.556 nan 8.230 nan 0.000 0.416 100 L N 3.472 124.724 121.223 0.049 0.000 2.747 100 L HA 0.263 4.602 4.340 -0.002 0.000 0.286 100 L C 1.501 178.383 176.870 0.019 0.000 1.216 100 L CA 1.530 56.398 54.840 0.047 0.000 0.930 100 L CB -0.894 41.192 42.059 0.046 0.000 1.216 100 L HN 0.947 nan 8.230 nan 0.000 0.486 101 G N 0.880 109.687 108.800 0.011 0.000 2.527 101 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.218 101 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.218 101 G C 0.399 175.275 174.900 -0.040 0.000 1.177 101 G CA 0.216 45.312 45.100 -0.007 0.000 0.695 101 G HN 0.849 nan 8.290 nan 0.000 0.517 102 Q N 2.935 122.706 119.800 -0.047 0.000 2.276 102 Q HA 0.322 4.661 4.340 -0.002 0.000 0.267 102 Q C -2.262 173.655 176.000 -0.138 0.000 1.135 102 Q CA -1.282 54.479 55.803 -0.070 0.000 0.910 102 Q CB 0.299 29.009 28.738 -0.048 0.000 1.271 102 Q HN 0.298 nan 8.270 nan 0.000 0.417 103 P HA -0.062 nan 4.420 nan 0.000 0.261 103 P C -0.641 176.493 177.300 -0.277 0.000 1.173 103 P CA 0.503 63.466 63.100 -0.229 0.000 0.760 103 P CB 0.530 32.144 31.700 -0.144 0.000 0.783 104 N N 1.175 119.585 118.700 -0.482 0.000 3.343 104 N HA 0.490 5.229 4.740 -0.002 0.000 0.330 104 N C -1.293 174.021 175.510 -0.327 0.000 1.560 104 N CA -0.368 52.449 53.050 -0.389 0.000 0.752 104 N CB 1.787 40.020 38.487 -0.424 0.000 1.863 104 N HN 0.097 nan 8.380 nan 0.000 0.636 105 T N 1.032 115.537 114.554 -0.081 0.000 2.928 105 T HA 0.406 4.755 4.350 -0.002 0.000 0.296 105 T C -1.017 173.732 174.700 0.081 0.000 1.000 105 T CA -0.402 61.726 62.100 0.046 0.000 0.989 105 T CB 1.485 70.375 68.868 0.036 0.000 1.005 105 T HN 0.266 nan 8.240 nan 0.000 0.442 106 L N 4.396 125.543 121.223 -0.127 0.000 2.276 106 L HA 0.616 4.955 4.340 -0.002 0.000 0.286 106 L C -0.851 175.689 176.870 -0.550 0.000 1.061 106 L CA -0.428 54.072 54.840 -0.567 0.000 0.807 106 L CB 0.390 41.727 42.059 -1.204 0.000 1.177 106 L HN 0.602 nan 8.230 nan 0.000 0.429 107 I N 4.360 124.606 120.570 -0.540 0.000 2.378 107 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 107 I C -0.622 175.137 176.117 -0.596 0.000 0.992 107 I CA -0.479 60.440 61.300 -0.635 0.000 1.154 107 I CB 1.630 39.089 38.000 -0.901 0.000 1.315 107 I HN 0.529 nan 8.210 nan 0.000 0.448 108 c N 7.449 125.894 118.600 -0.259 0.000 2.271 108 c HA 0.469 5.038 4.570 -0.002 0.000 0.323 108 c C -0.361 173.568 174.090 -0.268 0.000 1.245 108 c CA -0.658 55.485 56.329 -0.310 0.000 1.548 108 c CB -0.302 41.897 42.510 -0.519 0.000 2.214 108 c HN 0.654 nan 8.230 nan 0.000 0.477 109 F N 7.673 127.427 119.950 -0.326 0.000 2.313 109 F HA 0.588 5.113 4.527 -0.002 0.000 0.369 109 F C -0.306 175.416 175.800 -0.129 0.000 1.109 109 F CA -0.541 57.346 58.000 -0.188 0.000 1.132 109 F CB 0.705 39.676 39.000 -0.049 0.000 1.291 109 F HN 0.401 nan 8.300 nan 0.000 0.496 110 V N 5.818 125.362 119.914 -0.617 0.000 2.465 110 V HA 0.317 4.436 4.120 -0.002 0.000 0.279 110 V C -0.201 175.450 176.094 -0.738 0.000 1.045 110 V CA -0.383 61.589 62.300 -0.545 0.000 0.938 110 V CB 1.290 32.908 31.823 -0.342 0.000 0.986 110 V HN 0.676 nan 8.190 nan 0.000 0.467 111 D N 2.891 122.953 120.400 -0.563 0.000 2.585 111 D HA 0.308 4.946 4.640 -0.002 0.000 0.254 111 D C 0.151 176.382 176.300 -0.115 0.000 1.067 111 D CA -0.805 52.969 54.000 -0.377 0.000 1.090 111 D CB 1.200 41.782 40.800 -0.362 0.000 1.408 111 D HN 0.558 nan 8.370 nan 0.000 0.554 112 N N -0.002 118.690 118.700 -0.013 0.000 2.667 112 N HA -0.185 4.553 4.740 -0.002 0.000 0.263 112 N C -1.205 174.337 175.510 0.054 0.000 1.038 112 N CA 0.482 53.551 53.050 0.033 0.000 0.749 112 N CB -1.232 37.266 38.487 0.018 0.000 0.892 112 N HN 0.345 nan 8.380 nan 0.000 0.546 113 I N 1.142 121.774 120.570 0.102 0.000 2.321 113 I HA 0.512 4.681 4.170 -0.002 0.000 0.291 113 I C -0.306 175.960 176.117 0.248 0.000 0.998 113 I CA -0.720 60.609 61.300 0.048 0.000 1.227 113 I CB 0.773 38.811 38.000 0.063 0.000 1.368 113 I HN 0.202 nan 8.210 nan 0.000 0.466 114 F N 9.316 129.273 119.950 0.011 0.000 2.656 114 F HA 0.369 4.895 4.527 -0.001 0.000 0.326 114 F C -2.701 173.256 175.800 0.261 0.000 1.109 114 F CA -1.184 56.902 58.000 0.144 0.000 1.086 114 F CB 1.829 40.927 39.000 0.163 0.000 1.324 114 F HN 0.209 nan 8.300 nan 0.000 0.511 115 P HA 0.209 nan 4.420 nan 0.000 0.273 115 P C -2.703 174.232 177.300 -0.607 0.000 1.250 115 P CA -1.278 61.241 63.100 -0.968 0.000 0.793 115 P CB 0.313 31.630 31.700 -0.638 0.000 1.011 116 P HA 0.101 nan 4.420 nan 0.000 0.230 116 P C -0.762 175.758 177.300 -1.300 0.000 1.791 116 P CA 0.198 62.422 63.100 -1.461 0.000 1.020 116 P CB -0.333 30.115 31.700 -2.086 0.000 1.977 117 V N 4.478 123.913 119.914 -0.799 0.000 2.559 117 V HA 0.436 4.555 4.120 -0.002 0.000 0.289 117 V C -0.124 175.701 176.094 -0.449 0.000 1.036 117 V CA -0.542 61.431 62.300 -0.545 0.000 0.887 117 V CB 2.312 33.713 31.823 -0.702 0.000 1.022 117 V HN 0.306 nan 8.190 nan 0.000 0.442 118 I N 3.264 123.726 120.570 -0.180 0.000 3.006 118 I HA 0.607 4.776 4.170 -0.002 0.000 0.306 118 I C -1.568 174.467 176.117 -0.137 0.000 1.250 118 I CA -0.589 60.599 61.300 -0.188 0.000 0.996 118 I CB 2.812 40.699 38.000 -0.189 0.000 1.261 118 I HN 0.501 nan 8.210 nan 0.000 0.442 119 N N 6.263 124.879 118.700 -0.141 0.000 2.392 119 N HA 0.574 5.313 4.740 -0.002 0.000 0.283 119 N C -1.380 174.034 175.510 -0.159 0.000 1.003 119 N CA -0.216 52.759 53.050 -0.125 0.000 0.892 119 N CB 2.125 40.557 38.487 -0.091 0.000 1.193 119 N HN 0.424 nan 8.380 nan 0.000 0.487 120 I N 1.969 122.427 120.570 -0.186 0.000 2.521 120 I HA 0.155 4.324 4.170 -0.002 0.000 0.277 120 I C -0.032 175.921 176.117 -0.273 0.000 1.054 120 I CA -0.530 60.608 61.300 -0.269 0.000 1.117 120 I CB 1.524 39.336 38.000 -0.313 0.000 1.217 120 I HN 0.350 nan 8.210 nan 0.000 0.469 121 T N -0.050 114.340 114.554 -0.273 0.000 2.912 121 T HA 0.603 4.951 4.350 -0.002 0.000 0.288 121 T C -0.956 173.565 174.700 -0.298 0.000 1.030 121 T CA -0.677 61.313 62.100 -0.183 0.000 1.020 121 T CB 1.586 70.413 68.868 -0.068 0.000 1.056 121 T HN 0.279 nan 8.240 nan 0.000 0.480 122 W N 0.809 122.073 121.300 -0.060 0.000 2.448 122 W HA 0.707 5.365 4.660 -0.002 0.000 0.339 122 W C -0.554 175.965 176.519 0.000 0.000 1.124 122 W CA -1.062 56.248 57.345 -0.058 0.000 1.262 122 W CB 1.212 30.609 29.460 -0.105 0.000 1.251 122 W HN 0.488 nan 8.180 nan 0.000 0.597 123 L N 2.813 124.217 121.223 0.301 0.000 2.381 123 L HA 0.520 4.859 4.340 -0.002 0.000 0.274 123 L C -0.149 176.918 176.870 0.328 0.000 0.988 123 L CA -1.177 53.801 54.840 0.230 0.000 0.824 123 L CB 1.985 44.120 42.059 0.126 0.000 1.263 123 L HN 0.371 nan 8.230 nan 0.000 0.410 124 R N 4.192 124.850 120.500 0.264 0.000 2.239 124 R HA 0.289 4.628 4.340 -0.002 0.000 0.332 124 R C -0.475 175.849 176.300 0.040 0.000 0.988 124 R CA -0.354 55.865 56.100 0.200 0.000 0.859 124 R CB 0.371 30.845 30.300 0.289 0.000 1.148 124 R HN 0.718 nan 8.270 nan 0.000 0.482 125 N N 2.884 121.551 118.700 -0.055 0.000 2.725 125 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 125 N C -0.812 174.713 175.510 0.025 0.000 1.031 125 N CA 1.544 54.577 53.050 -0.028 0.000 0.720 125 N CB -1.466 37.001 38.487 -0.034 0.000 0.930 125 N HN 0.833 nan 8.380 nan 0.000 0.543 126 S N -3.140 112.590 115.700 0.049 0.000 3.382 126 S HA -0.253 4.216 4.470 -0.002 0.000 0.293 126 S C 0.066 174.700 174.600 0.056 0.000 1.262 126 S CA 1.455 59.690 58.200 0.057 0.000 0.969 126 S CB -0.840 62.389 63.200 0.048 0.000 1.136 126 S HN 0.673 nan 8.310 nan 0.000 0.635 127 K N 1.520 121.961 120.400 0.067 0.000 2.244 127 K HA 0.542 4.861 4.320 -0.002 0.000 0.260 127 K C 0.060 176.714 176.600 0.091 0.000 0.951 127 K CA -0.289 56.038 56.287 0.068 0.000 0.826 127 K CB 1.710 34.248 32.500 0.063 0.000 1.108 127 K HN 0.138 nan 8.250 nan 0.000 0.433 128 S N 2.408 118.153 115.700 0.076 0.000 2.509 128 S HA 0.047 4.515 4.470 -0.002 0.000 0.287 128 S C -0.211 174.447 174.600 0.097 0.000 1.248 128 S CA -0.655 57.595 58.200 0.083 0.000 1.089 128 S CB 0.124 63.359 63.200 0.058 0.000 0.900 128 S HN 0.414 nan 8.310 nan 0.000 0.496 129 V N 5.371 125.363 119.914 0.129 0.000 2.483 129 V HA 0.806 4.925 4.120 -0.002 0.000 0.295 129 V C 0.568 176.726 176.094 0.107 0.000 1.035 129 V CA 0.279 62.651 62.300 0.119 0.000 0.896 129 V CB 1.129 33.035 31.823 0.137 0.000 0.986 129 V HN 1.111 nan 8.190 nan 0.000 0.447 130 A N 4.687 127.554 122.820 0.078 0.000 2.686 130 A HA 0.352 4.671 4.320 -0.002 0.000 0.221 130 A C 0.419 178.037 177.584 0.058 0.000 2.249 130 A CA 0.605 52.684 52.037 0.070 0.000 1.005 130 A CB -0.713 18.320 19.000 0.056 0.000 1.391 130 A HN 1.022 nan 8.150 nan 0.000 0.536 131 D N -0.829 119.599 120.400 0.046 0.000 2.629 131 D HA 0.324 4.963 4.640 -0.002 0.000 0.228 131 D C 0.839 177.151 176.300 0.020 0.000 1.127 131 D CA 1.158 55.180 54.000 0.036 0.000 0.855 131 D CB -0.124 40.695 40.800 0.031 0.000 1.180 131 D HN 1.419 nan 8.370 nan 0.000 0.484 132 G N 0.279 109.090 108.800 0.018 0.000 2.176 132 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.232 132 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.232 132 G C -0.000 174.893 174.900 -0.012 0.000 0.986 132 G CA 0.014 45.108 45.100 -0.009 0.000 0.643 132 G HN 0.685 nan 8.290 nan 0.000 0.522 133 V N 1.027 120.965 119.914 0.039 0.000 2.398 133 V HA 0.658 4.777 4.120 -0.002 0.000 0.286 133 V C -0.329 175.875 176.094 0.183 0.000 1.026 133 V CA -0.829 61.524 62.300 0.089 0.000 0.868 133 V CB 1.461 33.364 31.823 0.133 0.000 0.982 133 V HN 0.417 nan 8.190 nan 0.000 0.443 134 Y N 4.056 124.421 120.300 0.109 0.000 2.361 134 Y HA 0.634 5.183 4.550 -0.002 0.000 0.337 134 Y C -0.352 175.676 175.900 0.214 0.000 0.965 134 Y CA -0.879 57.291 58.100 0.117 0.000 1.091 134 Y CB 1.643 40.134 38.460 0.052 0.000 1.182 134 Y HN 0.733 nan 8.280 nan 0.000 0.450 135 E N 3.525 123.346 120.200 -0.632 0.000 2.207 135 E HA 0.460 4.809 4.350 -0.002 0.000 0.270 135 E C -0.614 175.498 176.600 -0.813 0.000 0.927 135 E CA -0.751 55.322 56.400 -0.545 0.000 0.799 135 E CB 1.553 31.069 29.700 -0.306 0.000 1.172 135 E HN 0.806 nan 8.360 nan 0.000 0.404 136 T N 0.169 114.456 114.554 -0.445 0.000 2.888 136 T HA 0.458 4.807 4.350 -0.002 0.000 0.283 136 T C 0.468 174.982 174.700 -0.310 0.000 1.013 136 T CA -0.639 61.324 62.100 -0.229 0.000 0.938 136 T CB 1.287 70.285 68.868 0.217 0.000 1.298 136 T HN 0.281 nan 8.240 nan 0.000 0.580 137 S N -0.657 114.885 115.700 -0.264 0.000 2.646 137 S HA 0.546 5.015 4.470 -0.002 0.000 0.273 137 S C -0.616 173.728 174.600 -0.427 0.000 1.168 137 S CA -0.597 57.346 58.200 -0.427 0.000 1.013 137 S CB -0.106 62.846 63.200 -0.413 0.000 1.098 137 S HN 0.537 nan 8.310 nan 0.000 0.544 138 F N 1.347 121.141 119.950 -0.259 0.000 2.411 138 F HA 0.429 4.955 4.527 -0.002 0.000 0.355 138 F C -0.140 175.554 175.800 -0.177 0.000 1.117 138 F CA -0.429 57.476 58.000 -0.157 0.000 1.139 138 F CB 0.160 38.967 39.000 -0.322 0.000 1.120 138 F HN 0.272 nan 8.300 nan 0.000 0.493 139 F N 2.242 122.121 119.950 -0.118 0.000 2.371 139 F HA 0.493 5.019 4.527 -0.002 0.000 0.329 139 F C 0.180 175.903 175.800 -0.128 0.000 1.107 139 F CA -0.977 56.848 58.000 -0.292 0.000 1.137 139 F CB 0.695 39.182 39.000 -0.855 0.000 1.214 139 F HN -0.005 nan 8.300 nan 0.000 0.536 140 V N 2.500 122.469 119.914 0.093 0.000 2.686 140 V HA 0.301 4.420 4.120 -0.002 0.000 0.295 140 V C -0.190 175.931 176.094 0.046 0.000 1.057 140 V CA -0.806 61.504 62.300 0.016 0.000 1.012 140 V CB 1.195 33.025 31.823 0.012 0.000 1.006 140 V HN 0.620 nan 8.190 nan 0.000 0.477 141 N N 2.054 120.713 118.700 -0.069 0.000 2.319 141 N HA 0.319 5.057 4.740 -0.002 0.000 0.305 141 N C 1.004 176.424 175.510 -0.151 0.000 1.103 141 N CA -0.774 52.264 53.050 -0.021 0.000 0.815 141 N CB 2.104 40.588 38.487 -0.004 0.000 1.288 141 N HN 0.676 nan 8.380 nan 0.000 0.493 142 R N 0.470 120.878 120.500 -0.154 0.000 2.133 142 R HA -0.176 4.163 4.340 -0.002 0.000 0.247 142 R C 0.227 176.185 176.300 -0.571 0.000 1.151 142 R CA 1.926 57.855 56.100 -0.287 0.000 0.971 142 R CB -0.428 29.754 30.300 -0.197 0.000 0.866 142 R HN 0.473 nan 8.270 nan 0.000 0.447 143 D N -0.253 119.892 120.400 -0.425 0.000 2.344 143 D HA -0.119 4.520 4.640 -0.002 0.000 0.242 143 D C -0.361 175.666 176.300 -0.453 0.000 1.159 143 D CA -0.355 53.367 54.000 -0.463 0.000 0.859 143 D CB -0.718 39.932 40.800 -0.250 0.000 0.925 143 D HN 0.587 nan 8.370 nan 0.000 0.510 144 Y N -0.714 119.457 120.300 -0.215 0.000 4.079 144 Y HA -0.344 4.205 4.550 -0.002 0.000 0.223 144 Y C 1.077 176.709 175.900 -0.447 0.000 1.155 144 Y CA 0.269 58.188 58.100 -0.302 0.000 1.805 144 Y CB -2.252 36.084 38.460 -0.207 0.000 1.571 144 Y HN 0.336 nan 8.280 nan 0.000 0.654 145 S N -0.784 114.716 115.700 -0.333 0.000 2.561 145 S HA 0.905 5.374 4.470 -0.002 0.000 0.282 145 S C -0.469 173.761 174.600 -0.617 0.000 1.123 145 S CA -0.535 57.521 58.200 -0.239 0.000 1.011 145 S CB 1.742 64.919 63.200 -0.038 0.000 1.244 145 S HN 0.154 nan 8.310 nan 0.000 0.503 146 F N -0.241 119.807 119.950 0.163 0.000 2.726 146 F HA 0.614 5.141 4.527 -0.001 0.000 0.324 146 F C -0.003 175.910 175.800 0.189 0.000 1.140 146 F CA -0.647 57.442 58.000 0.147 0.000 0.964 146 F CB 1.786 40.854 39.000 0.113 0.000 1.399 146 F HN 0.910 nan 8.300 nan 0.000 0.491 147 H N -0.108 119.202 119.070 0.400 0.000 3.038 147 H HA 0.569 5.124 4.556 -0.002 0.000 0.362 147 H C -2.047 173.390 175.328 0.181 0.000 1.167 147 H CA -1.001 55.129 56.048 0.136 0.000 1.197 147 H CB 2.535 32.297 29.762 0.002 0.000 1.840 147 H HN 0.706 nan 8.280 nan 0.000 0.540 148 K N 2.744 123.193 120.400 0.081 0.000 2.444 148 K HA 0.536 4.855 4.320 -0.002 0.000 0.252 148 K C -1.532 175.025 176.600 -0.072 0.000 0.993 148 K CA -0.851 55.419 56.287 -0.029 0.000 0.847 148 K CB 2.115 34.408 32.500 -0.346 0.000 1.340 148 K HN 0.431 nan 8.250 nan 0.000 0.446 149 L N 1.309 122.496 121.223 -0.060 0.000 2.370 149 L HA 0.508 4.846 4.340 -0.002 0.000 0.266 149 L C -0.657 176.065 176.870 -0.246 0.000 1.002 149 L CA -0.699 54.049 54.840 -0.153 0.000 0.818 149 L CB 1.652 43.650 42.059 -0.102 0.000 1.325 149 L HN 0.753 nan 8.230 nan 0.000 0.418 150 S N 1.251 116.745 115.700 -0.342 0.000 2.548 150 S HA 0.785 5.253 4.470 -0.002 0.000 0.286 150 S C -1.617 172.902 174.600 -0.136 0.000 1.098 150 S CA -0.312 57.823 58.200 -0.109 0.000 0.930 150 S CB 1.202 64.403 63.200 0.002 0.000 1.070 150 S HN 0.334 nan 8.310 nan 0.000 0.480 151 Y N 2.403 122.795 120.300 0.153 0.000 2.425 151 Y HA 0.661 5.210 4.550 -0.002 0.000 0.344 151 Y C -0.256 175.497 175.900 -0.245 0.000 0.969 151 Y CA -0.867 57.231 58.100 -0.003 0.000 1.052 151 Y CB 1.599 40.114 38.460 0.092 0.000 1.215 151 Y HN 0.538 nan 8.280 nan 0.000 0.451 152 L N 3.152 124.071 121.223 -0.507 0.000 2.410 152 L HA 0.586 4.925 4.340 -0.002 0.000 0.270 152 L C -0.627 176.034 176.870 -0.349 0.000 0.983 152 L CA -0.757 53.660 54.840 -0.705 0.000 0.822 152 L CB 2.080 43.157 42.059 -1.635 0.000 1.285 152 L HN 0.836 nan 8.230 nan 0.000 0.409 153 T N 1.286 115.731 114.554 -0.182 0.000 2.743 153 T HA 0.575 4.924 4.350 -0.002 0.000 0.293 153 T C -0.482 174.224 174.700 0.010 0.000 0.945 153 T CA -0.459 61.602 62.100 -0.065 0.000 1.030 153 T CB 0.627 69.456 68.868 -0.065 0.000 0.912 153 T HN 0.384 nan 8.240 nan 0.000 0.483 154 F N 1.371 121.191 119.950 -0.215 0.000 2.692 154 F HA 0.799 5.324 4.527 -0.002 0.000 0.320 154 F C -1.569 174.219 175.800 -0.020 0.000 1.123 154 F CA -2.347 55.574 58.000 -0.131 0.000 0.961 154 F CB 1.056 39.914 39.000 -0.238 0.000 1.383 154 F HN 0.303 nan 8.300 nan 0.000 0.483 155 I N 3.123 123.713 120.570 0.033 0.000 2.359 155 I HA 0.283 4.452 4.170 -0.002 0.000 0.284 155 I C -2.454 173.723 176.117 0.100 0.000 1.018 155 I CA -2.443 58.819 61.300 -0.063 0.000 1.173 155 I CB 0.650 38.670 38.000 0.033 0.000 1.326 155 I HN 0.344 nan 8.210 nan 0.000 0.462 156 P HA 0.001 nan 4.420 nan 0.000 0.255 156 P C -0.329 177.090 177.300 0.198 0.000 1.173 156 P CA 0.564 63.802 63.100 0.229 0.000 0.780 156 P CB 0.231 31.994 31.700 0.103 0.000 0.758 157 S N 1.168 117.017 115.700 0.248 0.000 2.566 157 S HA 0.263 4.732 4.470 -0.002 0.000 0.273 157 S C 0.092 174.749 174.600 0.095 0.000 1.157 157 S CA -0.759 57.522 58.200 0.135 0.000 0.938 157 S CB 1.145 64.411 63.200 0.111 0.000 1.087 157 S HN 0.111 nan 8.310 nan 0.000 0.474 158 D N 1.344 121.772 120.400 0.047 0.000 2.350 158 D HA -0.022 4.617 4.640 -0.002 0.000 0.216 158 D C 0.767 177.060 176.300 -0.011 0.000 0.968 158 D CA 0.852 54.855 54.000 0.005 0.000 0.894 158 D CB -0.023 40.775 40.800 -0.003 0.000 0.909 158 D HN 0.652 nan 8.370 nan 0.000 0.520 159 D N 0.467 120.868 120.400 0.003 0.000 2.371 159 D HA -0.029 4.609 4.640 -0.002 0.000 0.221 159 D C -0.018 176.257 176.300 -0.042 0.000 0.986 159 D CA 0.798 54.792 54.000 -0.009 0.000 0.899 159 D CB 0.214 41.020 40.800 0.009 0.000 0.902 159 D HN 0.283 nan 8.370 nan 0.000 0.530 160 D N 0.687 121.039 120.400 -0.081 0.000 2.756 160 D HA 0.270 4.909 4.640 -0.002 0.000 0.226 160 D C -0.043 176.063 176.300 -0.322 0.000 1.186 160 D CA -0.568 53.303 54.000 -0.215 0.000 0.845 160 D CB 2.777 43.400 40.800 -0.295 0.000 1.610 160 D HN -0.099 nan 8.370 nan 0.000 0.465 161 I N -1.278 119.060 120.570 -0.388 0.000 2.569 161 I HA 0.565 4.734 4.170 -0.002 0.000 0.296 161 I C -1.467 174.351 176.117 -0.499 0.000 1.028 161 I CA -0.638 60.461 61.300 -0.334 0.000 1.082 161 I CB 0.898 38.862 38.000 -0.060 0.000 1.264 161 I HN 0.227 nan 8.210 nan 0.000 0.429 162 Y N 2.836 123.070 120.300 -0.109 0.000 2.587 162 Y HA 0.708 5.257 4.550 -0.002 0.000 0.337 162 Y C -0.770 175.036 175.900 -0.157 0.000 1.065 162 Y CA -0.573 57.500 58.100 -0.045 0.000 1.126 162 Y CB 1.611 40.100 38.460 0.049 0.000 1.279 162 Y HN 0.697 nan 8.280 nan 0.000 0.489 163 D N -1.179 119.332 120.400 0.185 0.000 2.878 163 D HA 0.172 4.810 4.640 -0.002 0.000 0.211 163 D C -1.610 174.673 176.300 -0.028 0.000 1.271 163 D CA -0.568 53.459 54.000 0.046 0.000 0.845 163 D CB 0.458 41.262 40.800 0.007 0.000 1.679 163 D HN 0.583 nan 8.370 nan 0.000 0.536 164 c N 2.713 121.170 118.600 -0.239 0.000 2.349 164 c HA 0.452 5.021 4.570 -0.002 0.000 0.348 164 c C 0.347 174.210 174.090 -0.379 0.000 1.223 164 c CA -0.490 55.458 56.329 -0.636 0.000 1.746 164 c CB -1.074 40.937 42.510 -0.830 0.000 2.360 164 c HN 0.521 nan 8.230 nan 0.000 0.533 165 K N 5.619 125.813 120.400 -0.343 0.000 2.267 165 K HA 0.498 4.817 4.320 -0.002 0.000 0.282 165 K C -0.907 175.559 176.600 -0.224 0.000 1.078 165 K CA -0.309 55.856 56.287 -0.203 0.000 0.903 165 K CB 0.712 33.137 32.500 -0.124 0.000 1.111 165 K HN 0.645 nan 8.250 nan 0.000 0.475 166 V N 4.305 124.114 119.914 -0.175 0.000 2.394 166 V HA 0.267 4.386 4.120 -0.002 0.000 0.282 166 V C -0.364 175.676 176.094 -0.090 0.000 1.031 166 V CA -0.620 61.586 62.300 -0.158 0.000 0.881 166 V CB 1.385 33.117 31.823 -0.152 0.000 0.982 166 V HN 0.799 nan 8.190 nan 0.000 0.451 167 E N 3.329 123.480 120.200 -0.082 0.000 2.218 167 E HA 0.573 4.922 4.350 -0.002 0.000 0.263 167 E C -1.521 175.069 176.600 -0.018 0.000 0.879 167 E CA -0.563 55.813 56.400 -0.040 0.000 0.762 167 E CB 1.397 31.069 29.700 -0.047 0.000 1.166 167 E HN 0.855 nan 8.360 nan 0.000 0.415 168 H N 2.877 121.869 119.070 -0.129 0.000 3.008 168 H HA 0.252 4.807 4.556 -0.002 0.000 0.354 168 H C -0.285 175.001 175.328 -0.069 0.000 1.252 168 H CA -0.739 55.178 56.048 -0.218 0.000 1.117 168 H CB 0.586 30.244 29.762 -0.173 0.000 1.857 168 H HN 0.519 nan 8.280 nan 0.000 0.547 169 W N 1.744 122.649 121.300 -0.658 0.000 2.425 169 W HA 0.082 4.740 4.660 -0.002 0.000 0.277 169 W C 1.741 177.989 176.519 -0.452 0.000 1.231 169 W CA 1.225 58.285 57.345 -0.474 0.000 1.248 169 W CB -1.020 28.199 29.460 -0.402 0.000 1.117 169 W HN 0.783 nan 8.180 nan 0.000 0.568 170 G N 0.254 108.750 108.800 -0.506 0.000 2.848 170 G HA2 0.156 4.115 3.960 -0.002 0.000 0.208 170 G HA3 0.156 4.115 3.960 -0.002 0.000 0.208 170 G C 0.387 175.299 174.900 0.019 0.000 1.152 170 G CA -0.088 44.957 45.100 -0.091 0.000 0.789 170 G HN -0.009 nan 8.290 nan 0.000 0.531 171 L N 0.173 121.401 121.223 0.009 0.000 2.322 171 L HA 0.379 4.718 4.340 -0.002 0.000 0.281 171 L C 0.731 177.616 176.870 0.025 0.000 1.014 171 L CA -0.907 53.954 54.840 0.035 0.000 0.815 171 L CB 2.032 44.119 42.059 0.046 0.000 1.247 171 L HN -0.020 nan 8.230 nan 0.000 0.421 172 E N 1.177 121.391 120.200 0.022 0.000 2.160 172 E HA -0.148 4.201 4.350 -0.002 0.000 0.195 172 E C 0.127 176.737 176.600 0.017 0.000 0.991 172 E CA 0.981 57.391 56.400 0.017 0.000 0.810 172 E CB -0.037 29.672 29.700 0.014 0.000 0.742 172 E HN 0.561 nan 8.360 nan 0.000 0.466 173 E N -1.342 118.869 120.200 0.018 0.000 2.388 173 E HA 0.294 4.642 4.350 -0.002 0.000 0.280 173 E C -2.960 173.648 176.600 0.012 0.000 1.019 173 E CA -2.457 53.953 56.400 0.015 0.000 0.806 173 E CB 0.378 30.085 29.700 0.011 0.000 1.246 173 E HN -0.279 nan 8.360 nan 0.000 0.443 174 P HA 0.068 nan 4.420 nan 0.000 0.266 174 P C -0.289 177.006 177.300 -0.007 0.000 1.186 174 P CA 0.029 63.126 63.100 -0.004 0.000 0.767 174 P CB 0.457 32.152 31.700 -0.009 0.000 0.820 175 V N 0.656 120.558 119.914 -0.020 0.000 2.914 175 V HA 0.825 4.943 4.120 -0.002 0.000 0.314 175 V C -1.170 174.902 176.094 -0.037 0.000 1.084 175 V CA -1.180 61.110 62.300 -0.018 0.000 0.963 175 V CB 1.836 33.651 31.823 -0.013 0.000 1.025 175 V HN 0.266 nan 8.190 nan 0.000 0.432 176 L N 0.174 121.388 121.223 -0.016 0.000 2.476 176 L HA 0.754 5.093 4.340 -0.002 0.000 0.269 176 L C -0.561 176.321 176.870 0.021 0.000 0.965 176 L CA -1.139 53.689 54.840 -0.021 0.000 0.845 176 L CB 1.473 43.535 42.059 0.004 0.000 1.259 176 L HN 0.660 nan 8.230 nan 0.000 0.403 177 K N 2.235 122.630 120.400 -0.009 0.000 2.273 177 K HA 0.284 4.603 4.320 -0.002 0.000 0.287 177 K C -0.225 176.449 176.600 0.124 0.000 1.089 177 K CA 0.010 56.328 56.287 0.052 0.000 0.909 177 K CB 0.008 32.511 32.500 0.005 0.000 1.123 177 K HN 0.691 nan 8.250 nan 0.000 0.473 178 H N 2.925 122.052 119.070 0.095 0.000 2.615 178 H HA 0.188 4.743 4.556 -0.002 0.000 0.363 178 H C -1.159 174.321 175.328 0.254 0.000 1.148 178 H CA 0.356 56.487 56.048 0.139 0.000 1.401 178 H CB 0.646 30.452 29.762 0.073 0.000 1.461 178 H HN 0.750 nan 8.280 nan 0.000 0.588 179 W N 4.537 125.738 121.300 -0.165 0.000 3.827 179 W HA 0.203 4.861 4.660 -0.002 0.000 0.307 179 W C -1.718 174.778 176.519 -0.039 0.000 1.204 179 W CA -0.473 56.874 57.345 0.003 0.000 1.250 179 W CB 0.784 30.267 29.460 0.038 0.000 1.281 179 W HN 0.646 nan 8.180 nan 0.000 0.494 180 E N 5.672 125.412 120.200 -0.767 0.000 2.343 180 E HA 0.472 4.821 4.350 -0.002 0.000 0.270 180 E C -2.236 173.721 176.600 -1.072 0.000 0.895 180 E CA -2.029 53.961 56.400 -0.682 0.000 0.767 180 E CB 2.771 32.328 29.700 -0.240 0.000 1.248 180 E HN 0.167 nan 8.360 nan 0.000 0.440 181 P HA -0.094 nan 4.420 nan 0.000 0.236 181 P C -0.141 177.041 177.300 -0.197 0.000 1.172 181 P CA 0.651 63.565 63.100 -0.310 0.000 0.759 181 P CB 0.335 32.058 31.700 0.039 0.000 0.843 182 E N 0.000 120.061 120.200 -0.231 0.000 2.725 182 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 182 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 182 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440