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 2r8x_1_N DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.031 0.000 1.165 8 L CA 0.000 54.853 54.840 0.022 0.000 0.813 8 L CB 0.000 42.074 42.059 0.024 0.000 0.961 9 A N 1.206 124.042 122.820 0.028 0.000 2.290 9 A HA 0.795 5.115 4.320 -0.000 0.000 0.310 9 A C 0.525 178.132 177.584 0.037 0.000 1.202 9 A CA 0.378 52.435 52.037 0.033 0.000 0.837 9 A CB 0.268 19.282 19.000 0.024 0.000 1.139 9 A HN 1.808 nan 8.150 nan 0.000 0.509 10 T N -1.835 112.753 114.554 0.056 0.000 2.883 10 T HA 0.349 4.699 4.350 -0.000 0.000 0.284 10 T C 1.019 175.744 174.700 0.040 0.000 1.041 10 T CA 0.054 62.197 62.100 0.071 0.000 1.007 10 T CB 0.689 69.639 68.868 0.136 0.000 1.220 10 T HN 1.316 nan 8.240 nan 0.000 0.552 11 C N -0.700 118.593 119.300 -0.012 0.000 2.562 11 C HA 0.347 4.807 4.460 -0.000 0.000 0.266 11 C C 1.576 176.396 174.990 -0.283 0.000 1.382 11 C CA -0.353 58.561 59.018 -0.172 0.000 1.742 11 C CB -2.358 25.216 27.740 -0.276 0.000 1.812 11 C HN 0.794 nan 8.230 nan 0.000 0.559 12 Y N 1.759 122.091 120.300 0.053 0.000 2.462 12 Y HA 0.489 5.039 4.550 -0.000 0.000 0.253 12 Y C 1.536 177.481 175.900 0.075 0.000 1.095 12 Y CA 0.826 58.968 58.100 0.070 0.000 1.283 12 Y CB 0.276 38.800 38.460 0.106 0.000 1.138 12 Y HN 0.575 nan 8.280 nan 0.000 0.522 13 G N -0.235 108.683 108.800 0.196 0.000 2.326 13 G HA2 0.080 4.040 3.960 -0.000 0.000 0.413 13 G HA3 0.080 4.040 3.960 -0.000 0.000 0.413 13 G C -3.263 171.721 174.900 0.141 0.000 1.444 13 G CA -1.526 43.660 45.100 0.144 0.000 1.002 13 G HN -0.291 nan 8.290 nan 0.000 0.649 14 P HA 0.427 nan 4.420 nan 0.000 0.268 14 P C 0.290 177.661 177.300 0.120 0.000 1.205 14 P CA -0.143 63.010 63.100 0.090 0.000 0.771 14 P CB 1.212 32.952 31.700 0.066 0.000 0.858 15 V N -0.294 119.676 119.914 0.093 0.000 3.074 15 V HA 0.755 4.874 4.120 -0.000 0.000 0.314 15 V C 0.008 176.140 176.094 0.063 0.000 1.117 15 V CA -1.075 61.283 62.300 0.097 0.000 1.014 15 V CB 1.650 33.486 31.823 0.022 0.000 1.057 15 V HN 0.579 nan 8.190 nan 0.000 0.438 16 S N 1.656 117.397 115.700 0.069 0.000 2.603 16 S HA 0.596 5.066 4.470 -0.000 0.000 0.268 16 S C 1.309 175.927 174.600 0.030 0.000 1.317 16 S CA 0.051 58.281 58.200 0.050 0.000 1.012 16 S CB 1.259 64.494 63.200 0.059 0.000 0.926 16 S HN 1.912 nan 8.310 nan 0.000 0.539 17 A N 1.032 123.867 122.820 0.025 0.000 1.933 17 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 17 A C 1.803 179.396 177.584 0.016 0.000 1.175 17 A CA 1.813 53.861 52.037 0.017 0.000 0.628 17 A CB -1.214 17.796 19.000 0.017 0.000 0.814 17 A HN 0.947 nan 8.150 nan 0.000 0.444 18 D N -0.386 120.028 120.400 0.024 0.000 2.104 18 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 18 D C 1.874 178.188 176.300 0.024 0.000 0.994 18 D CA 1.570 55.586 54.000 0.027 0.000 0.830 18 D CB -0.143 40.678 40.800 0.036 0.000 0.959 18 D HN 0.142 nan 8.370 nan 0.000 0.452 19 V N 0.210 120.139 119.914 0.025 0.000 2.343 19 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 19 V C 2.418 178.492 176.094 -0.034 0.000 1.051 19 V CA 1.721 64.024 62.300 0.004 0.000 1.036 19 V CB -0.437 31.390 31.823 0.006 0.000 0.654 19 V HN 0.251 nan 8.190 nan 0.000 0.451 20 M N 0.406 119.989 119.600 -0.029 0.000 2.175 20 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 20 M C 2.011 178.301 176.300 -0.016 0.000 1.063 20 M CA 2.056 57.337 55.300 -0.032 0.000 1.119 20 M CB -0.579 32.009 32.600 -0.019 0.000 1.377 20 M HN 0.266 nan 8.290 nan 0.000 0.415 21 A N -0.512 122.306 122.820 -0.004 0.000 1.930 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 21 A C 2.134 179.720 177.584 0.004 0.000 1.175 21 A CA 1.689 53.727 52.037 0.002 0.000 0.627 21 A CB -0.545 18.460 19.000 0.008 0.000 0.815 21 A HN 0.541 nan 8.150 nan 0.000 0.443 22 K N -0.223 120.180 120.400 0.005 0.000 2.026 22 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 22 K C 2.203 178.806 176.600 0.004 0.000 1.048 22 K CA 1.210 57.503 56.287 0.011 0.000 0.929 22 K CB -0.295 32.217 32.500 0.020 0.000 0.713 22 K HN 0.421 nan 8.250 nan 0.000 0.439 23 A N 1.256 124.069 122.820 -0.013 0.000 2.067 23 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 23 A C 2.012 179.590 177.584 -0.010 0.000 1.158 23 A CA 1.143 53.168 52.037 -0.020 0.000 0.661 23 A CB -0.257 18.711 19.000 -0.054 0.000 0.801 23 A HN 0.236 nan 8.150 nan 0.000 0.452 24 E N 0.379 120.576 120.200 -0.006 0.000 2.204 24 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 24 E C 1.236 177.838 176.600 0.003 0.000 0.989 24 E CA 1.135 57.534 56.400 -0.002 0.000 0.824 24 E CB -0.226 29.474 29.700 -0.000 0.000 0.756 24 E HN 0.764 nan 8.360 nan 0.000 0.477 25 N N -0.413 118.290 118.700 0.006 0.000 2.280 25 N HA 0.040 4.780 4.740 -0.000 0.000 0.192 25 N C -0.213 175.304 175.510 0.012 0.000 1.109 25 N CA -0.340 52.716 53.050 0.009 0.000 0.855 25 N CB 0.416 38.910 38.487 0.011 0.000 0.974 25 N HN -0.019 nan 8.380 nan 0.000 0.482 26 I N 1.598 122.175 120.570 0.013 0.000 2.452 26 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 26 I C 1.113 177.238 176.117 0.014 0.000 1.079 26 I CA 0.497 61.808 61.300 0.018 0.000 1.387 26 I CB 1.002 39.014 38.000 0.019 0.000 1.404 26 I HN 0.182 nan 8.210 nan 0.000 0.522 27 R N 4.387 124.896 120.500 0.015 0.000 2.344 27 R HA 0.280 4.620 4.340 -0.000 0.000 0.209 27 R C -0.320 175.986 176.300 0.010 0.000 0.886 27 R CA -0.105 56.000 56.100 0.009 0.000 1.040 27 R CB 0.619 30.920 30.300 0.002 0.000 1.114 27 R HN 0.423 nan 8.270 nan 0.000 0.547 28 L N 1.037 122.272 121.223 0.019 0.000 2.438 28 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 28 L C -1.637 175.258 176.870 0.042 0.000 0.972 28 L CA -1.011 53.842 54.840 0.023 0.000 0.831 28 L CB 1.944 44.010 42.059 0.011 0.000 1.273 28 L HN -0.142 nan 8.230 nan 0.000 0.405 29 L N 6.356 127.599 121.223 0.033 0.000 2.294 29 L HA 0.633 4.973 4.340 -0.000 0.000 0.283 29 L C -1.072 175.803 176.870 0.009 0.000 1.015 29 L CA -0.017 54.838 54.840 0.025 0.000 0.831 29 L CB 0.878 42.945 42.059 0.014 0.000 1.217 29 L HN 0.570 nan 8.230 nan 0.000 0.420 30 I N 6.001 126.564 120.570 -0.012 0.000 2.353 30 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 30 I C -0.590 175.331 176.117 -0.327 0.000 0.992 30 I CA -0.492 60.753 61.300 -0.093 0.000 1.268 30 I CB 1.228 39.237 38.000 0.015 0.000 1.387 30 I HN 0.490 nan 8.210 nan 0.000 0.478 31 L N 4.845 125.916 121.223 -0.254 0.000 2.365 31 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 31 L C -0.594 176.146 176.870 -0.216 0.000 1.000 31 L CA -0.776 53.911 54.840 -0.254 0.000 0.819 31 L CB 2.042 44.051 42.059 -0.083 0.000 1.284 31 L HN 0.491 nan 8.230 nan 0.000 0.418 32 D N 0.642 120.916 120.400 -0.209 0.000 2.329 32 D HA 0.321 4.960 4.640 -0.000 0.000 0.246 32 D C 0.437 176.754 176.300 0.028 0.000 1.111 32 D CA -0.364 53.616 54.000 -0.034 0.000 0.941 32 D CB 2.008 42.831 40.800 0.038 0.000 1.169 32 D HN 0.180 nan 8.370 nan 0.000 0.441 33 V N 1.072 121.029 119.914 0.072 0.000 2.326 33 V HA 0.007 4.127 4.120 -0.000 0.000 0.237 33 V C 0.314 176.446 176.094 0.063 0.000 1.044 33 V CA 0.798 63.161 62.300 0.106 0.000 1.035 33 V CB -0.358 31.551 31.823 0.143 0.000 0.675 33 V HN 0.597 nan 8.190 nan 0.000 0.470 34 D N 0.754 121.180 120.400 0.044 0.000 2.358 34 D HA 0.376 5.016 4.640 -0.000 0.000 0.258 34 D C 1.090 177.402 176.300 0.020 0.000 1.223 34 D CA 1.314 55.322 54.000 0.013 0.000 0.886 34 D CB 0.960 41.768 40.800 0.012 0.000 1.120 34 D HN 0.554 nan 8.370 nan 0.000 0.482 35 G N 1.243 110.047 108.800 0.006 0.000 2.213 35 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 35 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 35 G C 0.870 175.784 174.900 0.023 0.000 0.991 35 G CA 0.274 45.383 45.100 0.015 0.000 0.629 35 G HN 0.469 nan 8.290 nan 0.000 0.517 36 V N 0.218 120.150 119.914 0.029 0.000 2.870 36 V HA 0.348 4.468 4.120 -0.000 0.000 0.232 36 V C 2.446 178.569 176.094 0.048 0.000 1.161 36 V CA 1.356 63.676 62.300 0.034 0.000 1.204 36 V CB -0.256 31.583 31.823 0.027 0.000 1.003 36 V HN 0.211 nan 8.190 nan 0.000 0.499 37 L N 0.980 122.247 121.223 0.074 0.000 2.341 37 L HA 0.114 4.454 4.340 -0.000 0.000 0.214 37 L C 1.180 178.089 176.870 0.066 0.000 1.115 37 L CA 0.771 55.695 54.840 0.141 0.000 0.820 37 L CB -0.070 42.161 42.059 0.286 0.000 0.944 37 L HN 0.514 nan 8.230 nan 0.000 0.452 38 S N -2.237 113.446 115.700 -0.029 0.000 2.751 38 S HA 0.244 4.714 4.470 -0.000 0.000 0.310 38 S C 0.109 174.687 174.600 -0.037 0.000 1.128 38 S CA -0.489 57.652 58.200 -0.099 0.000 0.931 38 S CB 1.365 64.442 63.200 -0.206 0.000 1.177 38 S HN 0.169 nan 8.310 nan 0.000 0.530 39 D N -1.123 119.257 120.400 -0.034 0.000 2.319 39 D HA 0.251 4.891 4.640 -0.000 0.000 0.230 39 D C 1.306 177.587 176.300 -0.030 0.000 1.094 39 D CA 0.483 54.473 54.000 -0.018 0.000 0.856 39 D CB -0.667 40.131 40.800 -0.004 0.000 0.915 39 D HN 1.308 nan 8.370 nan 0.000 0.517 40 G N 0.043 108.818 108.800 -0.041 0.000 2.157 40 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 40 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 40 G C -0.029 174.825 174.900 -0.076 0.000 0.979 40 G CA 0.119 45.194 45.100 -0.043 0.000 0.650 40 G HN 0.410 nan 8.290 nan 0.000 0.529 41 L N 1.413 122.570 121.223 -0.109 0.000 2.292 41 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 41 L C 0.336 177.073 176.870 -0.222 0.000 1.065 41 L CA -0.956 53.754 54.840 -0.218 0.000 0.806 41 L CB 1.086 42.944 42.059 -0.334 0.000 1.175 41 L HN -0.023 nan 8.230 nan 0.000 0.431 42 I N 3.827 124.251 120.570 -0.243 0.000 2.359 42 I HA 0.210 4.379 4.170 -0.000 0.000 0.284 42 I C -0.475 175.525 176.117 -0.196 0.000 1.018 42 I CA -0.494 60.721 61.300 -0.141 0.000 1.173 42 I CB 0.721 38.680 38.000 -0.069 0.000 1.326 42 I HN 0.393 nan 8.210 nan 0.000 0.462 43 Y N 6.566 126.850 120.300 -0.027 0.000 2.365 43 Y HA 0.432 4.982 4.550 -0.000 0.000 0.340 43 Y C 0.558 176.453 175.900 -0.008 0.000 1.016 43 Y CA -0.071 58.019 58.100 -0.017 0.000 1.196 43 Y CB 0.919 39.368 38.460 -0.019 0.000 1.167 43 Y HN 0.413 nan 8.280 nan 0.000 0.509 44 M N 2.715 122.382 119.600 0.111 0.000 2.465 44 M HA 0.612 5.092 4.480 -0.000 0.000 0.316 44 M C 0.252 176.591 176.300 0.066 0.000 1.121 44 M CA -0.664 54.678 55.300 0.069 0.000 0.934 44 M CB 2.293 34.911 32.600 0.031 0.000 1.692 44 M HN 0.791 nan 8.290 nan 0.000 0.444 45 G N 0.495 109.326 108.800 0.051 0.000 2.511 45 G HA2 0.330 4.290 3.960 -0.000 0.000 0.318 45 G HA3 0.330 4.290 3.960 -0.000 0.000 0.318 45 G C 0.121 175.038 174.900 0.028 0.000 1.210 45 G CA -0.560 44.564 45.100 0.040 0.000 0.969 45 G HN 0.724 nan 8.290 nan 0.000 0.484 46 N N 0.022 118.736 118.700 0.024 0.000 2.244 46 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 46 N C 1.416 176.936 175.510 0.016 0.000 1.016 46 N CA 0.919 53.979 53.050 0.018 0.000 0.866 46 N CB 0.004 38.500 38.487 0.016 0.000 0.980 46 N HN 0.554 nan 8.380 nan 0.000 0.430 47 N N -0.390 118.320 118.700 0.017 0.000 2.370 47 N HA 0.188 4.928 4.740 -0.000 0.000 0.198 47 N C 0.798 176.318 175.510 0.017 0.000 1.156 47 N CA 0.474 53.533 53.050 0.015 0.000 0.839 47 N CB 0.492 38.987 38.487 0.014 0.000 0.989 47 N HN 0.213 nan 8.380 nan 0.000 0.468 48 G N 0.397 109.208 108.800 0.020 0.000 2.157 48 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.239 48 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.239 48 G C -0.371 174.545 174.900 0.026 0.000 0.982 48 G CA -0.343 44.770 45.100 0.022 0.000 0.650 48 G HN 0.379 nan 8.290 nan 0.000 0.527 49 E N 0.698 120.916 120.200 0.028 0.000 2.413 49 E HA 0.508 4.858 4.350 -0.000 0.000 0.263 49 E C 0.321 176.948 176.600 0.045 0.000 1.015 49 E CA 0.246 56.666 56.400 0.033 0.000 0.916 49 E CB 0.961 30.678 29.700 0.029 0.000 0.947 49 E HN 0.485 nan 8.360 nan 0.000 0.440 50 E N 2.375 122.605 120.200 0.049 0.000 2.248 50 E HA 0.490 4.839 4.350 -0.000 0.000 0.267 50 E C -1.344 175.300 176.600 0.073 0.000 0.877 50 E CA -0.656 55.783 56.400 0.065 0.000 0.759 50 E CB 0.970 30.704 29.700 0.057 0.000 1.182 50 E HN 0.375 nan 8.360 nan 0.000 0.418 51 L N 2.978 124.264 121.223 0.106 0.000 2.371 51 L HA 0.620 4.960 4.340 -0.000 0.000 0.262 51 L C -0.670 176.280 176.870 0.134 0.000 1.006 51 L CA -0.696 54.197 54.840 0.088 0.000 0.818 51 L CB 2.263 44.328 42.059 0.010 0.000 1.354 51 L HN 0.404 nan 8.230 nan 0.000 0.415 52 K N 1.047 121.476 120.400 0.050 0.000 2.523 52 K HA 0.798 5.117 4.320 -0.000 0.000 0.257 52 K C -1.677 174.796 176.600 -0.212 0.000 0.932 52 K CA -0.608 55.645 56.287 -0.057 0.000 0.812 52 K CB 2.317 34.716 32.500 -0.169 0.000 1.326 52 K HN 0.642 nan 8.250 nan 0.000 0.433 53 A N 3.516 126.182 122.820 -0.256 0.000 2.292 53 A HA 0.737 5.056 4.320 -0.000 0.000 0.319 53 A C -1.254 176.075 177.584 -0.425 0.000 1.206 53 A CA -0.445 51.461 52.037 -0.217 0.000 0.835 53 A CB 0.094 19.061 19.000 -0.056 0.000 1.164 53 A HN 0.525 nan 8.150 nan 0.000 0.505 54 F N 0.497 120.469 119.950 0.038 0.000 2.556 54 F HA 0.439 4.966 4.527 -0.000 0.000 0.327 54 F C 0.497 176.317 175.800 0.034 0.000 1.059 54 F CA -0.585 57.437 58.000 0.037 0.000 0.953 54 F CB 2.184 41.202 39.000 0.031 0.000 1.227 54 F HN 0.663 nan 8.300 nan 0.000 0.478 55 N N -0.131 118.715 118.700 0.243 0.000 2.400 55 N HA 0.359 5.098 4.740 -0.000 0.000 0.288 55 N C 0.730 176.323 175.510 0.139 0.000 1.024 55 N CA -0.550 52.590 53.050 0.149 0.000 0.894 55 N CB 1.718 40.273 38.487 0.113 0.000 1.173 55 N HN 0.530 nan 8.380 nan 0.000 0.487 56 V N 1.685 121.664 119.914 0.109 0.000 2.720 56 V HA -0.131 3.989 4.120 -0.000 0.000 0.256 56 V C 2.133 178.296 176.094 0.116 0.000 1.082 56 V CA 1.267 63.626 62.300 0.099 0.000 1.101 56 V CB -0.630 31.239 31.823 0.077 0.000 0.693 56 V HN 0.701 nan 8.190 nan 0.000 0.479 57 R N 0.501 121.062 120.500 0.101 0.000 2.075 57 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 57 R C 2.098 178.487 176.300 0.148 0.000 1.126 57 R CA 1.992 58.156 56.100 0.106 0.000 0.963 57 R CB -0.355 29.995 30.300 0.083 0.000 0.858 57 R HN 0.567 nan 8.270 nan 0.000 0.435 58 D N -0.653 119.824 120.400 0.129 0.000 2.117 58 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 58 D C 1.733 178.100 176.300 0.112 0.000 0.987 58 D CA 1.545 55.616 54.000 0.118 0.000 0.829 58 D CB -0.519 40.351 40.800 0.116 0.000 0.961 58 D HN 0.486 nan 8.370 nan 0.000 0.460 59 G N -0.121 108.744 108.800 0.108 0.000 2.440 59 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 59 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 59 G C 1.614 176.569 174.900 0.091 0.000 1.154 59 G CA 0.666 45.809 45.100 0.073 0.000 0.767 59 G HN 0.295 nan 8.290 nan 0.000 0.552 60 Y N 1.944 122.258 120.300 0.024 0.000 2.224 60 Y HA -0.047 4.503 4.550 -0.000 0.000 0.289 60 Y C 2.749 178.666 175.900 0.028 0.000 1.146 60 Y CA 1.604 59.719 58.100 0.025 0.000 1.182 60 Y CB -0.388 38.091 38.460 0.032 0.000 0.983 60 Y HN 0.134 nan 8.280 nan 0.000 0.524 61 G N 0.129 109.054 108.800 0.208 0.000 2.404 61 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 61 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 61 G C 1.682 176.598 174.900 0.027 0.000 1.174 61 G CA 1.250 46.425 45.100 0.126 0.000 0.780 61 G HN 0.477 nan 8.290 nan 0.000 0.537 62 I N 0.112 120.693 120.570 0.019 0.000 2.252 62 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 62 I C 2.912 179.002 176.117 -0.044 0.000 1.102 62 I CA 0.632 61.927 61.300 -0.008 0.000 1.385 62 I CB -0.110 37.888 38.000 -0.005 0.000 1.064 62 I HN -0.035 nan 8.210 nan 0.000 0.414 63 R N 0.196 120.648 120.500 -0.079 0.000 2.120 63 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 63 R C 2.320 178.526 176.300 -0.158 0.000 1.123 63 R CA 1.199 57.224 56.100 -0.125 0.000 0.975 63 R CB -1.413 28.787 30.300 -0.167 0.000 0.866 63 R HN 0.413 nan 8.270 nan 0.000 0.446 64 C N -0.072 119.112 119.300 -0.194 0.000 2.446 64 C HA 0.023 4.483 4.460 -0.000 0.000 0.277 64 C C 2.837 177.785 174.990 -0.070 0.000 1.275 64 C CA 0.635 59.559 59.018 -0.156 0.000 1.727 64 C CB -0.987 26.672 27.740 -0.136 0.000 2.010 64 C HN 0.544 nan 8.230 nan 0.000 0.486 65 A N 0.352 123.147 122.820 -0.042 0.000 1.877 65 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 65 A C 2.061 179.635 177.584 -0.017 0.000 1.186 65 A CA 1.449 53.476 52.037 -0.017 0.000 0.620 65 A CB -0.669 18.329 19.000 -0.003 0.000 0.822 65 A HN 0.598 nan 8.150 nan 0.000 0.443 66 L N 0.069 121.278 121.223 -0.023 0.000 2.275 66 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 66 L C 2.680 179.536 176.870 -0.023 0.000 1.119 66 L CA 1.613 56.443 54.840 -0.016 0.000 0.790 66 L CB -0.570 41.477 42.059 -0.020 0.000 0.919 66 L HN 0.669 nan 8.230 nan 0.000 0.443 67 T N -5.982 108.550 114.554 -0.038 0.000 3.067 67 T HA 0.027 4.377 4.350 -0.000 0.000 0.257 67 T C 1.334 176.018 174.700 -0.026 0.000 1.105 67 T CA 0.334 62.412 62.100 -0.037 0.000 1.104 67 T CB 0.079 68.914 68.868 -0.055 0.000 0.925 67 T HN 0.085 nan 8.240 nan 0.000 0.498 68 S N 1.941 117.627 115.700 -0.023 0.000 2.552 68 S HA 0.287 4.757 4.470 -0.000 0.000 0.246 68 S C 0.152 174.749 174.600 -0.006 0.000 1.019 68 S CA -0.180 58.012 58.200 -0.013 0.000 1.045 68 S CB -0.441 62.752 63.200 -0.012 0.000 0.784 68 S HN 0.556 nan 8.310 nan 0.000 0.453 69 D N 1.045 121.443 120.400 -0.004 0.000 3.012 69 D HA -0.186 4.454 4.640 -0.000 0.000 0.222 69 D C -0.628 175.675 176.300 0.005 0.000 1.167 69 D CA 0.665 54.666 54.000 0.002 0.000 0.854 69 D CB -1.577 39.223 40.800 0.001 0.000 1.107 69 D HN 0.542 nan 8.370 nan 0.000 0.421 70 I N 0.965 121.538 120.570 0.006 0.000 2.354 70 I HA 0.214 4.383 4.170 -0.000 0.000 0.286 70 I C 0.749 176.877 176.117 0.018 0.000 1.007 70 I CA -0.924 60.382 61.300 0.010 0.000 1.167 70 I CB 1.384 39.389 38.000 0.009 0.000 1.320 70 I HN -0.124 nan 8.210 nan 0.000 0.458 71 E N 4.900 125.114 120.200 0.025 0.000 2.398 71 E HA 0.260 4.610 4.350 -0.000 0.000 0.263 71 E C -0.694 175.934 176.600 0.046 0.000 1.046 71 E CA -0.041 56.387 56.400 0.047 0.000 0.908 71 E CB 2.036 31.756 29.700 0.033 0.000 0.963 71 E HN 0.234 nan 8.360 nan 0.000 0.431 72 V N 1.645 121.604 119.914 0.075 0.000 2.540 72 V HA 0.636 4.756 4.120 -0.000 0.000 0.302 72 V C -0.098 176.059 176.094 0.106 0.000 1.035 72 V CA -0.662 61.675 62.300 0.062 0.000 0.873 72 V CB 1.667 33.512 31.823 0.036 0.000 0.992 72 V HN 0.758 nan 8.190 nan 0.000 0.428 73 A N 5.311 128.184 122.820 0.089 0.000 2.423 73 A HA 0.970 5.289 4.320 -0.000 0.000 0.304 73 A C -1.125 176.522 177.584 0.106 0.000 1.104 73 A CA -0.637 51.485 52.037 0.142 0.000 0.757 73 A CB 1.507 20.611 19.000 0.173 0.000 1.313 73 A HN 0.729 nan 8.150 nan 0.000 0.423 74 I N 1.335 121.996 120.570 0.152 0.000 2.499 74 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 74 I C -1.211 175.035 176.117 0.215 0.000 1.048 74 I CA -0.180 61.193 61.300 0.120 0.000 1.062 74 I CB 1.848 39.897 38.000 0.082 0.000 1.238 74 I HN 0.483 nan 8.210 nan 0.000 0.426 75 I N 4.964 125.634 120.570 0.166 0.000 2.466 75 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 75 I C -0.279 175.928 176.117 0.150 0.000 1.026 75 I CA -0.346 61.076 61.300 0.202 0.000 1.078 75 I CB 2.244 40.358 38.000 0.190 0.000 1.249 75 I HN 0.450 nan 8.210 nan 0.000 0.429 76 T N 2.654 117.296 114.554 0.147 0.000 2.900 76 T HA 0.452 4.801 4.350 -0.000 0.000 0.303 76 T C 0.836 175.597 174.700 0.102 0.000 1.142 76 T CA -0.177 61.992 62.100 0.116 0.000 1.007 76 T CB 1.759 70.691 68.868 0.107 0.000 1.156 76 T HN 0.742 nan 8.240 nan 0.000 0.490 77 G N 2.202 111.051 108.800 0.082 0.000 2.511 77 G HA2 0.100 4.060 3.960 -0.000 0.000 0.217 77 G HA3 0.100 4.060 3.960 -0.000 0.000 0.217 77 G C 0.729 175.664 174.900 0.059 0.000 1.133 77 G CA 0.293 45.431 45.100 0.065 0.000 0.792 77 G HN 0.623 nan 8.290 nan 0.000 0.539 78 R N -0.660 119.877 120.500 0.061 0.000 2.541 78 R HA 0.633 4.973 4.340 -0.000 0.000 0.254 78 R C -0.525 175.813 176.300 0.063 0.000 1.130 78 R CA -0.550 55.583 56.100 0.055 0.000 1.152 78 R CB 0.793 31.122 30.300 0.050 0.000 1.222 78 R HN 0.018 nan 8.270 nan 0.000 0.579 79 K N 0.189 120.622 120.400 0.056 0.000 2.565 79 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 79 K C -2.086 174.547 176.600 0.054 0.000 0.958 79 K CA -0.405 55.916 56.287 0.057 0.000 0.806 79 K CB 1.938 34.467 32.500 0.049 0.000 1.194 79 K HN 0.699 nan 8.250 nan 0.000 0.434 80 A N 3.431 126.288 122.820 0.061 0.000 2.488 80 A HA 0.303 4.623 4.320 -0.000 0.000 0.298 80 A C -0.068 177.551 177.584 0.059 0.000 1.044 80 A CA -0.713 51.362 52.037 0.063 0.000 0.693 80 A CB 1.741 20.789 19.000 0.081 0.000 1.272 80 A HN 0.801 nan 8.150 nan 0.000 0.402 81 K N 1.477 121.905 120.400 0.047 0.000 2.147 81 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 81 K C 1.638 178.263 176.600 0.043 0.000 1.049 81 K CA 2.528 58.836 56.287 0.035 0.000 0.936 81 K CB -0.677 31.839 32.500 0.027 0.000 0.722 81 K HN 0.879 nan 8.250 nan 0.000 0.446 82 L N -1.901 119.364 121.223 0.071 0.000 2.131 82 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 82 L C 1.810 178.745 176.870 0.110 0.000 1.092 82 L CA 1.330 56.231 54.840 0.101 0.000 0.759 82 L CB -0.989 41.159 42.059 0.149 0.000 0.903 82 L HN -0.113 nan 8.230 nan 0.000 0.435 83 V N 0.363 120.350 119.914 0.121 0.000 2.358 83 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 83 V C 2.656 178.745 176.094 -0.009 0.000 1.047 83 V CA 2.020 64.377 62.300 0.095 0.000 1.035 83 V CB -0.799 31.100 31.823 0.126 0.000 0.658 83 V HN 0.520 nan 8.190 nan 0.000 0.452 84 E N 0.130 120.329 120.200 -0.002 0.000 2.110 84 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 84 E C 1.926 178.495 176.600 -0.052 0.000 0.988 84 E CA 1.472 57.854 56.400 -0.030 0.000 0.804 84 E CB -0.178 29.511 29.700 -0.019 0.000 0.745 84 E HN 0.619 nan 8.360 nan 0.000 0.458 85 D N 0.192 120.567 120.400 -0.042 0.000 2.117 85 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 85 D C 1.982 178.217 176.300 -0.108 0.000 0.982 85 D CA 0.830 54.797 54.000 -0.054 0.000 0.828 85 D CB -0.140 40.647 40.800 -0.023 0.000 0.967 85 D HN -0.052 nan 8.370 nan 0.000 0.464 86 R N 0.762 121.153 120.500 -0.183 0.000 2.081 86 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 86 R C 2.153 178.291 176.300 -0.271 0.000 1.131 86 R CA 1.151 57.035 56.100 -0.359 0.000 0.960 86 R CB -0.969 28.811 30.300 -0.868 0.000 0.856 86 R HN 0.158 nan 8.270 nan 0.000 0.436 87 C N -0.289 118.894 119.300 -0.195 0.000 2.429 87 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 87 C C 2.742 177.666 174.990 -0.110 0.000 1.262 87 C CA 0.757 59.694 59.018 -0.134 0.000 1.733 87 C CB -1.224 26.458 27.740 -0.098 0.000 2.010 87 C HN 0.655 nan 8.230 nan 0.000 0.483 88 A N 0.412 123.173 122.820 -0.099 0.000 1.969 88 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 88 A C 2.166 179.704 177.584 -0.076 0.000 1.169 88 A CA 2.322 54.310 52.037 -0.080 0.000 0.635 88 A CB -0.934 18.026 19.000 -0.066 0.000 0.810 88 A HN 0.583 nan 8.150 nan 0.000 0.445 89 T N 0.316 114.816 114.554 -0.089 0.000 2.821 89 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 89 T C 1.536 176.192 174.700 -0.074 0.000 1.046 89 T CA 1.409 63.463 62.100 -0.078 0.000 1.139 89 T CB -0.254 68.560 68.868 -0.089 0.000 0.871 89 T HN 0.380 nan 8.240 nan 0.000 0.454 90 L N 0.064 121.233 121.223 -0.090 0.000 2.567 90 L HA 0.341 4.680 4.340 -0.000 0.000 0.225 90 L C 1.846 178.677 176.870 -0.066 0.000 1.119 90 L CA 0.240 55.034 54.840 -0.076 0.000 0.871 90 L CB -0.218 41.789 42.059 -0.087 0.000 1.036 90 L HN 0.461 nan 8.230 nan 0.000 0.459 91 G N 1.217 109.975 108.800 -0.069 0.000 2.147 91 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 91 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 91 G C 0.187 175.047 174.900 -0.068 0.000 1.005 91 G CA -0.263 44.798 45.100 -0.065 0.000 0.713 91 G HN 0.284 nan 8.290 nan 0.000 0.515 92 I N 1.791 122.319 120.570 -0.070 0.000 2.452 92 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 92 I C 1.801 177.854 176.117 -0.106 0.000 1.079 92 I CA 0.784 62.048 61.300 -0.061 0.000 1.387 92 I CB 1.087 39.060 38.000 -0.046 0.000 1.404 92 I HN 0.282 nan 8.210 nan 0.000 0.522 93 T N 0.456 114.909 114.554 -0.169 0.000 3.023 93 T HA 0.152 4.502 4.350 -0.000 0.000 0.253 93 T C 0.378 174.801 174.700 -0.461 0.000 1.038 93 T CA 0.025 61.935 62.100 -0.317 0.000 0.962 93 T CB -0.230 68.403 68.868 -0.390 0.000 1.018 93 T HN 0.516 nan 8.240 nan 0.000 0.521 94 H N 0.880 119.904 119.070 -0.077 0.000 2.673 94 H HA 0.689 5.245 4.556 -0.000 0.000 0.293 94 H C -1.169 174.074 175.328 -0.141 0.000 1.065 94 H CA -0.818 55.164 56.048 -0.110 0.000 1.236 94 H CB 1.255 31.020 29.762 0.005 0.000 1.389 94 H HN 0.134 nan 8.280 nan 0.000 0.481 95 L N 3.807 124.881 121.223 -0.249 0.000 2.436 95 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 95 L C -1.979 174.651 176.870 -0.400 0.000 0.974 95 L CA -0.701 54.026 54.840 -0.188 0.000 0.826 95 L CB 0.976 42.970 42.059 -0.108 0.000 1.291 95 L HN 0.462 nan 8.230 nan 0.000 0.406 96 Y N 3.316 123.655 120.300 0.065 0.000 2.346 96 Y HA 0.656 5.206 4.550 -0.000 0.000 0.332 96 Y C -0.240 175.696 175.900 0.059 0.000 0.985 96 Y CA -0.545 57.593 58.100 0.063 0.000 1.112 96 Y CB 1.932 40.437 38.460 0.075 0.000 1.170 96 Y HN 0.521 nan 8.280 nan 0.000 0.447 97 Q N 0.764 120.666 119.800 0.170 0.000 2.399 97 Q HA 0.575 4.915 4.340 -0.000 0.000 0.276 97 Q C 0.231 176.297 176.000 0.109 0.000 1.098 97 Q CA -0.787 55.090 55.803 0.122 0.000 0.827 97 Q CB 2.396 31.183 28.738 0.082 0.000 1.386 97 Q HN 0.991 nan 8.270 nan 0.000 0.443 98 G N 1.599 110.452 108.800 0.089 0.000 2.272 98 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 98 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 98 G C -0.349 174.595 174.900 0.074 0.000 1.067 98 G CA 0.307 45.450 45.100 0.071 0.000 0.902 98 G HN 0.385 nan 8.290 nan 0.000 0.500 99 Q N -0.295 119.554 119.800 0.082 0.000 2.368 99 Q HA 0.724 5.063 4.340 -0.000 0.000 0.263 99 Q C 1.100 177.131 176.000 0.052 0.000 1.009 99 Q CA -0.033 55.812 55.803 0.071 0.000 0.818 99 Q CB 1.320 30.110 28.738 0.087 0.000 1.239 99 Q HN 0.115 nan 8.270 nan 0.000 0.464 100 S N 2.538 118.259 115.700 0.036 0.000 2.470 100 S HA 0.089 4.559 4.470 -0.000 0.000 0.222 100 S C 0.224 174.832 174.600 0.013 0.000 1.024 100 S CA 0.062 58.277 58.200 0.025 0.000 0.931 100 S CB 0.182 63.394 63.200 0.020 0.000 0.791 100 S HN 0.595 nan 8.310 nan 0.000 0.513 101 N N 1.704 120.410 118.700 0.009 0.000 2.558 101 N HA 0.234 4.974 4.740 -0.000 0.000 0.242 101 N C 0.244 175.748 175.510 -0.010 0.000 0.979 101 N CA -0.173 52.873 53.050 -0.006 0.000 0.931 101 N CB 0.628 39.111 38.487 -0.007 0.000 1.122 101 N HN 0.017 nan 8.380 nan 0.000 0.508 102 K N 2.581 122.970 120.400 -0.019 0.000 2.432 102 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 102 K C 1.210 177.799 176.600 -0.018 0.000 1.038 102 K CA 0.481 56.760 56.287 -0.013 0.000 0.986 102 K CB 0.319 32.824 32.500 0.008 0.000 0.782 102 K HN 0.487 nan 8.250 nan 0.000 0.485 103 L N 0.866 122.073 121.223 -0.026 0.000 2.201 103 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 103 L C 2.132 179.038 176.870 0.061 0.000 1.105 103 L CA 0.953 55.817 54.840 0.040 0.000 0.775 103 L CB -0.376 41.682 42.059 -0.002 0.000 0.913 103 L HN 0.145 nan 8.230 nan 0.000 0.440 104 I N -0.149 120.416 120.570 -0.008 0.000 2.142 104 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 104 I C 2.772 178.822 176.117 -0.112 0.000 1.078 104 I CA 1.348 62.624 61.300 -0.040 0.000 1.343 104 I CB -0.482 37.498 38.000 -0.032 0.000 1.046 104 I HN 0.183 nan 8.210 nan 0.000 0.405 105 A N 0.318 123.005 122.820 -0.222 0.000 1.969 105 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 105 A C 2.278 179.649 177.584 -0.355 0.000 1.169 105 A CA 1.216 52.897 52.037 -0.594 0.000 0.635 105 A CB -0.987 17.398 19.000 -1.025 0.000 0.810 105 A HN 0.500 nan 8.150 nan 0.000 0.445 106 F N 1.052 120.851 119.950 -0.251 0.000 2.102 106 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 106 F C 2.480 178.213 175.800 -0.111 0.000 1.105 106 F CA 1.932 59.849 58.000 -0.139 0.000 1.239 106 F CB -0.084 38.854 39.000 -0.103 0.000 0.991 106 F HN 0.204 nan 8.300 nan 0.000 0.474 107 S N -0.243 115.305 115.700 -0.253 0.000 2.383 107 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 107 S C 1.508 175.972 174.600 -0.226 0.000 1.026 107 S CA 1.454 59.474 58.200 -0.300 0.000 0.981 107 S CB -0.491 62.630 63.200 -0.130 0.000 0.818 107 S HN 0.541 nan 8.310 nan 0.000 0.472 108 D N 1.315 121.619 120.400 -0.160 0.000 2.117 108 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 108 D C 1.782 178.045 176.300 -0.060 0.000 0.987 108 D CA 0.872 54.827 54.000 -0.075 0.000 0.829 108 D CB -0.178 40.612 40.800 -0.016 0.000 0.961 108 D HN 0.276 nan 8.370 nan 0.000 0.460 109 L N -0.202 120.958 121.223 -0.106 0.000 2.093 109 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 109 L C 2.501 179.268 176.870 -0.172 0.000 1.085 109 L CA 0.533 55.313 54.840 -0.101 0.000 0.755 109 L CB -0.298 41.716 42.059 -0.075 0.000 0.904 109 L HN 0.156 nan 8.230 nan 0.000 0.435 110 L N -0.056 121.002 121.223 -0.275 0.000 2.046 110 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 110 L C 3.186 179.960 176.870 -0.162 0.000 1.077 110 L CA 1.810 56.489 54.840 -0.269 0.000 0.747 110 L CB -1.042 40.775 42.059 -0.404 0.000 0.896 110 L HN 0.379 nan 8.230 nan 0.000 0.432 111 E N 0.703 120.822 120.200 -0.134 0.000 2.072 111 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 111 E C 2.138 178.707 176.600 -0.051 0.000 0.985 111 E CA 1.404 57.756 56.400 -0.080 0.000 0.801 111 E CB -0.433 29.229 29.700 -0.062 0.000 0.750 111 E HN 0.493 nan 8.360 nan 0.000 0.452 112 K N -0.672 119.703 120.400 -0.042 0.000 2.097 112 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 112 K C 2.078 178.664 176.600 -0.024 0.000 1.050 112 K CA 1.169 57.450 56.287 -0.011 0.000 0.938 112 K CB -0.020 32.496 32.500 0.026 0.000 0.718 112 K HN 0.298 nan 8.250 nan 0.000 0.442 113 L N 0.002 121.187 121.223 -0.063 0.000 2.607 113 L HA 0.208 4.547 4.340 -0.000 0.000 0.228 113 L C 0.373 177.215 176.870 -0.047 0.000 1.123 113 L CA -0.173 54.631 54.840 -0.060 0.000 0.890 113 L CB 0.127 42.127 42.059 -0.097 0.000 1.103 113 L HN 0.111 nan 8.230 nan 0.000 0.468 114 A N 1.228 124.018 122.820 -0.051 0.000 2.687 114 A HA -0.244 4.076 4.320 -0.000 0.000 0.299 114 A C -0.031 177.523 177.584 -0.050 0.000 1.497 114 A CA 0.788 52.797 52.037 -0.046 0.000 0.751 114 A CB -2.084 16.899 19.000 -0.029 0.000 1.048 114 A HN 0.440 nan 8.150 nan 0.000 0.464 115 I N -0.828 119.700 120.570 -0.070 0.000 2.740 115 I HA 0.741 4.911 4.170 -0.000 0.000 0.303 115 I C 0.439 176.510 176.117 -0.076 0.000 1.044 115 I CA -0.470 60.792 61.300 -0.064 0.000 1.064 115 I CB 1.932 39.893 38.000 -0.065 0.000 1.249 115 I HN 0.703 nan 8.210 nan 0.000 0.433 116 A N 6.525 129.317 122.820 -0.048 0.000 2.304 116 A HA 0.585 4.905 4.320 -0.000 0.000 0.301 116 A C -2.150 175.426 177.584 -0.013 0.000 1.132 116 A CA -1.513 50.502 52.037 -0.038 0.000 0.819 116 A CB 0.430 19.420 19.000 -0.016 0.000 1.094 116 A HN 0.603 nan 8.150 nan 0.000 0.492 117 P HA -0.225 nan 4.420 nan 0.000 0.218 117 P C 1.111 178.483 177.300 0.120 0.000 1.146 117 P CA 1.838 65.023 63.100 0.142 0.000 0.813 117 P CB 0.124 31.942 31.700 0.197 0.000 0.778 118 E N -0.796 119.441 120.200 0.061 0.000 2.268 118 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 118 E C 1.014 177.640 176.600 0.044 0.000 0.995 118 E CA 0.779 57.207 56.400 0.046 0.000 0.836 118 E CB -0.843 28.873 29.700 0.027 0.000 0.763 118 E HN 0.235 nan 8.360 nan 0.000 0.491 119 N N 1.103 119.827 118.700 0.040 0.000 2.370 119 N HA 0.061 4.801 4.740 -0.000 0.000 0.198 119 N C -0.638 174.902 175.510 0.051 0.000 1.156 119 N CA 0.214 53.284 53.050 0.033 0.000 0.839 119 N CB 1.043 39.538 38.487 0.014 0.000 0.989 119 N HN 0.028 nan 8.380 nan 0.000 0.468 120 V N 0.744 120.711 119.914 0.087 0.000 2.459 120 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 120 V C -0.070 176.097 176.094 0.121 0.000 1.029 120 V CA -1.140 61.237 62.300 0.129 0.000 0.874 120 V CB 1.625 33.597 31.823 0.249 0.000 0.985 120 V HN 0.108 nan 8.190 nan 0.000 0.438 121 A N 4.297 127.183 122.820 0.110 0.000 2.337 121 A HA 0.825 5.145 4.320 -0.000 0.000 0.329 121 A C -1.498 176.174 177.584 0.146 0.000 1.146 121 A CA -0.534 51.569 52.037 0.109 0.000 0.800 121 A CB 1.031 20.072 19.000 0.068 0.000 1.220 121 A HN 0.880 nan 8.150 nan 0.000 0.472 122 Y N 1.906 122.219 120.300 0.022 0.000 2.373 122 Y HA 0.526 5.076 4.550 -0.000 0.000 0.336 122 Y C -0.997 174.926 175.900 0.038 0.000 0.979 122 Y CA -0.654 57.454 58.100 0.013 0.000 1.080 122 Y CB 1.958 40.385 38.460 -0.054 0.000 1.190 122 Y HN 0.490 nan 8.280 nan 0.000 0.446 123 V N 6.148 125.995 119.914 -0.110 0.000 2.370 123 V HA 0.783 4.903 4.120 -0.000 0.000 0.283 123 V C 0.294 176.409 176.094 0.035 0.000 1.023 123 V CA -0.112 62.200 62.300 0.021 0.000 0.857 123 V CB 0.827 32.638 31.823 -0.020 0.000 0.985 123 V HN 0.937 nan 8.190 nan 0.000 0.443 124 G N 2.444 111.384 108.800 0.233 0.000 2.816 124 G HA2 0.677 4.637 3.960 -0.000 0.000 0.288 124 G HA3 0.677 4.637 3.960 -0.000 0.000 0.288 124 G C -0.272 174.721 174.900 0.155 0.000 1.334 124 G CA 0.127 45.388 45.100 0.267 0.000 0.978 124 G HN 0.639 nan 8.290 nan 0.000 0.493 125 D N -1.874 118.608 120.400 0.137 0.000 2.410 125 D HA 0.116 4.756 4.640 -0.000 0.000 0.275 125 D C -0.745 175.615 176.300 0.100 0.000 1.152 125 D CA 0.096 54.154 54.000 0.097 0.000 0.825 125 D CB 1.075 41.917 40.800 0.070 0.000 1.312 125 D HN 0.249 nan 8.370 nan 0.000 0.532 126 D N -0.067 120.389 120.400 0.094 0.000 2.579 126 D HA 0.335 4.974 4.640 -0.000 0.000 0.257 126 D C 1.384 177.697 176.300 0.022 0.000 1.176 126 D CA -0.649 53.377 54.000 0.044 0.000 0.914 126 D CB 2.154 42.965 40.800 0.018 0.000 1.431 126 D HN -0.159 nan 8.370 nan 0.000 0.454 127 L N 1.025 122.205 121.223 -0.072 0.000 2.265 127 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 127 L C 2.151 179.039 176.870 0.030 0.000 1.117 127 L CA 0.655 55.468 54.840 -0.045 0.000 0.782 127 L CB -0.236 41.737 42.059 -0.143 0.000 0.914 127 L HN 0.416 nan 8.230 nan 0.000 0.441 128 I N -0.307 120.271 120.570 0.013 0.000 3.291 128 I HA -0.180 3.990 4.170 -0.000 0.000 0.279 128 I C 1.664 177.792 176.117 0.019 0.000 1.294 128 I CA 1.187 62.498 61.300 0.018 0.000 1.428 128 I CB -0.331 37.676 38.000 0.011 0.000 1.070 128 I HN 0.168 nan 8.210 nan 0.000 0.478 129 D N -0.636 119.794 120.400 0.052 0.000 2.305 129 D HA -0.165 4.475 4.640 -0.000 0.000 0.206 129 D C 1.734 177.952 176.300 -0.137 0.000 0.974 129 D CA 0.419 54.420 54.000 0.000 0.000 0.871 129 D CB -0.245 40.668 40.800 0.188 0.000 0.947 129 D HN 0.553 nan 8.370 nan 0.000 0.516 130 W N 2.261 123.450 121.300 -0.185 0.000 2.358 130 W HA -0.103 4.557 4.660 -0.000 0.000 0.303 130 W C -1.259 175.118 176.519 -0.237 0.000 1.208 130 W CA 0.796 58.027 57.345 -0.190 0.000 1.274 130 W CB -0.912 28.480 29.460 -0.114 0.000 1.138 130 W HN -0.006 nan 8.180 nan 0.000 0.515 131 P HA -0.213 nan 4.420 nan 0.000 0.217 131 P C 1.606 178.546 177.300 -0.600 0.000 1.148 131 P CA 2.050 64.880 63.100 -0.450 0.000 0.828 131 P CB -0.200 31.361 31.700 -0.231 0.000 0.783 132 V N -1.951 117.548 119.914 -0.692 0.000 2.500 132 V HA -0.090 4.030 4.120 -0.000 0.000 0.243 132 V C 2.319 177.827 176.094 -0.977 0.000 1.039 132 V CA 1.367 63.105 62.300 -0.936 0.000 1.053 132 V CB -1.074 30.132 31.823 -1.029 0.000 0.695 132 V HN 0.053 nan 8.190 nan 0.000 0.463 133 M N 0.042 119.096 119.600 -0.911 0.000 2.213 133 M HA -0.204 4.275 4.480 -0.000 0.000 0.263 133 M C 2.214 178.048 176.300 -0.777 0.000 1.062 133 M CA 1.774 56.692 55.300 -0.636 0.000 1.105 133 M CB -0.437 32.021 32.600 -0.237 0.000 1.385 133 M HN 0.378 nan 8.290 nan 0.000 0.417 134 E N 0.788 120.200 120.200 -1.313 0.000 2.160 134 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 134 E C 1.448 177.717 176.600 -0.551 0.000 0.991 134 E CA 1.140 56.828 56.400 -1.188 0.000 0.810 134 E CB 0.200 29.144 29.700 -1.260 0.000 0.742 134 E HN 0.498 nan 8.360 nan 0.000 0.466 135 K N 0.130 120.225 120.400 -0.508 0.000 2.354 135 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 135 K C 0.772 177.279 176.600 -0.156 0.000 1.045 135 K CA 0.251 56.366 56.287 -0.286 0.000 1.026 135 K CB 1.041 33.384 32.500 -0.263 0.000 0.866 135 K HN 0.025 nan 8.250 nan 0.000 0.530 136 V N -1.634 118.146 119.914 -0.223 0.000 3.133 136 V HA 0.322 4.441 4.120 -0.000 0.000 0.305 136 V C 1.372 177.465 176.094 -0.002 0.000 1.084 136 V CA -0.115 62.155 62.300 -0.049 0.000 1.089 136 V CB 1.066 32.864 31.823 -0.042 0.000 1.073 136 V HN 0.177 nan 8.190 nan 0.000 0.477 137 G N 0.965 109.793 108.800 0.047 0.000 2.403 137 G HA2 0.038 3.998 3.960 -0.000 0.000 0.216 137 G HA3 0.038 3.998 3.960 -0.000 0.000 0.216 137 G C 0.320 175.246 174.900 0.044 0.000 1.154 137 G CA 0.997 46.121 45.100 0.041 0.000 0.784 137 G HN 0.791 nan 8.290 nan 0.000 0.538 138 L N 1.724 122.982 121.223 0.058 0.000 2.415 138 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 138 L C -0.081 176.852 176.870 0.106 0.000 0.984 138 L CA -0.835 54.050 54.840 0.075 0.000 0.853 138 L CB 1.839 43.934 42.059 0.060 0.000 1.215 138 L HN 0.039 nan 8.230 nan 0.000 0.419 139 S N 3.881 119.653 115.700 0.120 0.000 2.489 139 S HA 0.778 5.247 4.470 -0.000 0.000 0.277 139 S C -0.357 174.366 174.600 0.205 0.000 1.230 139 S CA -0.638 57.660 58.200 0.164 0.000 1.053 139 S CB 1.303 64.612 63.200 0.182 0.000 0.955 139 S HN 0.379 nan 8.310 nan 0.000 0.488 140 V N 2.512 122.558 119.914 0.220 0.000 2.487 140 V HA 0.781 4.901 4.120 -0.000 0.000 0.298 140 V C 0.202 176.398 176.094 0.170 0.000 1.028 140 V CA -0.721 61.702 62.300 0.205 0.000 0.860 140 V CB 1.297 33.243 31.823 0.204 0.000 0.991 140 V HN 1.167 nan 8.190 nan 0.000 0.427 141 A N 4.322 127.205 122.820 0.104 0.000 2.317 141 A HA 0.850 5.170 4.320 -0.000 0.000 0.327 141 A C -0.100 177.488 177.584 0.006 0.000 1.178 141 A CA -0.595 51.482 52.037 0.066 0.000 0.817 141 A CB 1.482 20.507 19.000 0.042 0.000 1.189 141 A HN 1.311 nan 8.150 nan 0.000 0.489 142 V N 0.455 120.380 119.914 0.017 0.000 3.096 142 V HA 0.473 4.592 4.120 -0.000 0.000 0.306 142 V C 1.498 177.570 176.094 -0.037 0.000 1.088 142 V CA 0.275 62.569 62.300 -0.011 0.000 1.129 142 V CB 0.059 31.887 31.823 0.009 0.000 1.014 142 V HN 1.454 nan 8.190 nan 0.000 0.486 143 A N 2.396 125.185 122.820 -0.052 0.000 1.903 143 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 143 A C 1.513 179.073 177.584 -0.041 0.000 1.191 143 A CA 2.081 54.083 52.037 -0.058 0.000 0.638 143 A CB -0.905 18.068 19.000 -0.045 0.000 0.823 143 A HN 1.195 nan 8.150 nan 0.000 0.451 144 D N -0.481 119.903 120.400 -0.025 0.000 2.460 144 D HA 0.490 5.129 4.640 -0.000 0.000 0.229 144 D C 0.436 176.729 176.300 -0.011 0.000 1.170 144 D CA 0.307 54.294 54.000 -0.023 0.000 0.827 144 D CB -0.734 40.056 40.800 -0.017 0.000 0.973 144 D HN 0.434 nan 8.370 nan 0.000 0.496 145 A N 0.459 123.276 122.820 -0.003 0.000 2.366 145 A HA 0.074 4.394 4.320 -0.000 0.000 0.250 145 A C 0.442 178.044 177.584 0.031 0.000 1.099 145 A CA -0.370 51.685 52.037 0.029 0.000 0.794 145 A CB -0.069 18.953 19.000 0.037 0.000 1.056 145 A HN 0.515 nan 8.150 nan 0.000 0.499 146 H N 1.081 120.140 119.070 -0.018 0.000 3.070 146 H HA 0.018 4.573 4.556 -0.000 0.000 0.313 146 H C -1.594 173.707 175.328 -0.045 0.000 0.997 146 H CA -0.807 55.224 56.048 -0.028 0.000 1.438 146 H CB 0.691 30.439 29.762 -0.024 0.000 1.455 146 H HN 0.233 nan 8.280 nan 0.000 0.575 147 P HA -0.189 nan 4.420 nan 0.000 0.218 147 P C 1.662 178.911 177.300 -0.086 0.000 1.150 147 P CA 1.166 64.136 63.100 -0.217 0.000 0.841 147 P CB 0.184 31.709 31.700 -0.293 0.000 0.784 148 L N -2.274 118.992 121.223 0.072 0.000 2.270 148 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 148 L C 2.217 179.063 176.870 -0.041 0.000 1.104 148 L CA 0.502 55.382 54.840 0.066 0.000 0.804 148 L CB -0.522 41.626 42.059 0.148 0.000 0.937 148 L HN -0.004 nan 8.230 nan 0.000 0.450 149 L N -0.122 121.108 121.223 0.011 0.000 2.131 149 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 149 L C 2.254 179.060 176.870 -0.108 0.000 1.087 149 L CA 1.427 56.213 54.840 -0.090 0.000 0.767 149 L CB -0.179 41.888 42.059 0.012 0.000 0.917 149 L HN 0.063 nan 8.230 nan 0.000 0.441 150 I N 0.455 120.988 120.570 -0.061 0.000 2.113 150 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 150 I C -0.384 175.680 176.117 -0.088 0.000 1.057 150 I CA 1.739 62.999 61.300 -0.066 0.000 1.314 150 I CB -1.568 36.393 38.000 -0.065 0.000 1.022 150 I HN 0.304 nan 8.210 nan 0.000 0.408 151 P HA -0.067 nan 4.420 nan 0.000 0.230 151 P C 1.210 178.425 177.300 -0.142 0.000 1.158 151 P CA 1.140 64.174 63.100 -0.109 0.000 0.769 151 P CB -0.037 31.598 31.700 -0.109 0.000 0.807 152 R N -0.586 119.766 120.500 -0.246 0.000 2.173 152 R HA 0.258 4.597 4.340 -0.000 0.000 0.208 152 R C 1.028 177.277 176.300 -0.084 0.000 1.035 152 R CA 0.113 55.975 56.100 -0.398 0.000 1.004 152 R CB -0.203 29.407 30.300 -1.149 0.000 0.917 152 R HN 0.116 nan 8.270 nan 0.000 0.462 153 A N 1.207 124.036 122.820 0.015 0.000 2.351 153 A HA 0.076 4.396 4.320 -0.000 0.000 0.257 153 A C 0.274 177.940 177.584 0.135 0.000 1.087 153 A CA -0.495 51.638 52.037 0.160 0.000 0.798 153 A CB 0.467 19.545 19.000 0.130 0.000 1.033 153 A HN 0.055 nan 8.150 nan 0.000 0.488 154 D N -0.813 119.691 120.400 0.174 0.000 2.117 154 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 154 D C -0.339 176.084 176.300 0.205 0.000 0.982 154 D CA 2.043 56.140 54.000 0.162 0.000 0.828 154 D CB 0.034 40.926 40.800 0.152 0.000 0.967 154 D HN 0.537 nan 8.370 nan 0.000 0.464 155 Y N 0.539 120.872 120.300 0.056 0.000 2.373 155 Y HA 0.352 4.902 4.550 -0.000 0.000 0.336 155 Y C -1.148 174.771 175.900 0.032 0.000 0.979 155 Y CA -0.937 57.185 58.100 0.037 0.000 1.080 155 Y CB 1.537 40.016 38.460 0.031 0.000 1.190 155 Y HN -0.398 nan 8.280 nan 0.000 0.446 156 V N 5.731 125.320 119.914 -0.542 0.000 2.370 156 V HA 0.318 4.438 4.120 -0.000 0.000 0.279 156 V C 0.197 175.781 176.094 -0.851 0.000 1.029 156 V CA -0.592 61.419 62.300 -0.482 0.000 0.870 156 V CB 1.268 32.933 31.823 -0.262 0.000 0.984 156 V HN 0.892 nan 8.190 nan 0.000 0.451 157 T N 2.582 116.829 114.554 -0.512 0.000 2.898 157 T HA 0.262 4.612 4.350 -0.000 0.000 0.301 157 T C 0.994 175.567 174.700 -0.212 0.000 1.049 157 T CA -0.310 61.586 62.100 -0.341 0.000 1.095 157 T CB 1.153 69.958 68.868 -0.104 0.000 0.976 157 T HN 0.512 nan 8.240 nan 0.000 0.539 158 R N 0.557 120.993 120.500 -0.108 0.000 2.093 158 R HA 0.265 4.605 4.340 -0.000 0.000 0.224 158 R C 0.666 176.965 176.300 -0.002 0.000 1.101 158 R CA 0.594 56.681 56.100 -0.022 0.000 0.979 158 R CB -0.196 30.153 30.300 0.082 0.000 0.877 158 R HN 0.610 nan 8.270 nan 0.000 0.441 159 I N 1.193 121.759 120.570 -0.007 0.000 2.474 159 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 159 I C 0.705 176.818 176.117 -0.006 0.000 1.048 159 I CA -1.115 60.194 61.300 0.015 0.000 1.383 159 I CB 0.613 38.632 38.000 0.032 0.000 1.412 159 I HN 0.100 nan 8.210 nan 0.000 0.531 160 A N 4.667 127.491 122.820 0.006 0.000 2.327 160 A HA 0.527 4.847 4.320 -0.000 0.000 0.255 160 A C 0.816 178.405 177.584 0.008 0.000 1.099 160 A CA -0.065 51.973 52.037 0.001 0.000 0.801 160 A CB -0.149 18.854 19.000 0.004 0.000 1.062 160 A HN 0.902 nan 8.150 nan 0.000 0.496 161 G N -1.162 107.643 108.800 0.007 0.000 2.313 161 G HA2 0.507 4.467 3.960 -0.000 0.000 0.250 161 G HA3 0.507 4.467 3.960 -0.000 0.000 0.250 161 G C 1.150 176.060 174.900 0.016 0.000 1.281 161 G CA 0.544 45.653 45.100 0.014 0.000 0.917 161 G HN 2.293 nan 8.290 nan 0.000 0.501 162 G N 2.228 111.044 108.800 0.027 0.000 2.159 162 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 162 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 162 G C 1.216 176.139 174.900 0.040 0.000 0.977 162 G CA 0.454 45.572 45.100 0.030 0.000 0.652 162 G HN 0.698 nan 8.290 nan 0.000 0.531 163 R N -0.342 120.183 120.500 0.041 0.000 2.476 163 R HA 0.440 4.780 4.340 -0.000 0.000 0.276 163 R C 1.604 177.940 176.300 0.061 0.000 0.941 163 R CA 0.903 57.031 56.100 0.047 0.000 1.088 163 R CB 0.563 30.886 30.300 0.039 0.000 1.216 163 R HN 1.363 nan 8.270 nan 0.000 0.533 164 G N -0.171 108.665 108.800 0.060 0.000 2.174 164 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.140 164 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.140 164 G C 0.821 175.738 174.900 0.030 0.000 1.031 164 G CA 0.106 45.248 45.100 0.071 0.000 0.728 164 G HN 0.266 nan 8.290 nan 0.000 0.496 165 A N -0.139 122.689 122.820 0.012 0.000 1.930 165 A HA 0.295 4.614 4.320 -0.000 0.000 0.217 165 A C 2.508 180.080 177.584 -0.020 0.000 1.175 165 A CA 2.463 54.486 52.037 -0.023 0.000 0.627 165 A CB -0.319 18.678 19.000 -0.004 0.000 0.815 165 A HN 1.012 nan 8.150 nan 0.000 0.443 166 V N 0.100 120.024 119.914 0.016 0.000 2.358 166 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 166 V C 2.655 178.764 176.094 0.026 0.000 1.047 166 V CA 2.285 64.600 62.300 0.024 0.000 1.035 166 V CB -0.803 31.047 31.823 0.045 0.000 0.658 166 V HN 0.663 nan 8.190 nan 0.000 0.452 167 R N 0.937 121.466 120.500 0.048 0.000 2.091 167 R HA -0.220 4.120 4.340 -0.000 0.000 0.238 167 R C 2.228 178.552 176.300 0.040 0.000 1.136 167 R CA 2.300 58.453 56.100 0.089 0.000 0.959 167 R CB -0.719 29.668 30.300 0.144 0.000 0.856 167 R HN 0.656 nan 8.270 nan 0.000 0.437 168 E N -0.586 119.529 120.200 -0.142 0.000 2.058 168 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 168 E C 1.738 178.210 176.600 -0.214 0.000 0.997 168 E CA 1.878 57.954 56.400 -0.541 0.000 0.801 168 E CB 0.010 29.207 29.700 -0.838 0.000 0.746 168 E HN 0.250 nan 8.360 nan 0.000 0.450 169 V N 0.491 120.354 119.914 -0.086 0.000 2.358 169 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 169 V C 2.598 178.683 176.094 -0.015 0.000 1.047 169 V CA 1.644 63.925 62.300 -0.030 0.000 1.035 169 V CB -0.527 31.305 31.823 0.015 0.000 0.658 169 V HN 0.541 nan 8.190 nan 0.000 0.452 170 C N 0.262 119.570 119.300 0.013 0.000 2.413 170 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 170 C C 2.556 177.577 174.990 0.053 0.000 1.236 170 C CA 1.114 60.153 59.018 0.036 0.000 1.735 170 C CB -1.094 26.680 27.740 0.056 0.000 2.031 170 C HN 0.603 nan 8.230 nan 0.000 0.474 171 D N 0.389 120.844 120.400 0.093 0.000 2.144 171 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 171 D C 1.883 178.234 176.300 0.085 0.000 0.984 171 D CA 0.838 54.920 54.000 0.137 0.000 0.834 171 D CB -0.528 40.445 40.800 0.288 0.000 0.955 171 D HN 0.366 nan 8.370 nan 0.000 0.465 172 L N 0.524 121.764 121.223 0.029 0.000 2.027 172 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 172 L C 2.174 179.022 176.870 -0.036 0.000 1.074 172 L CA 1.309 56.125 54.840 -0.040 0.000 0.745 172 L CB -0.386 41.569 42.059 -0.172 0.000 0.898 172 L HN -0.007 nan 8.230 nan 0.000 0.433 173 L N -1.351 119.858 121.223 -0.023 0.000 2.083 173 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 173 L C 2.463 179.334 176.870 0.002 0.000 1.083 173 L CA 1.148 55.980 54.840 -0.012 0.000 0.752 173 L CB -0.621 41.436 42.059 -0.003 0.000 0.899 173 L HN 0.301 nan 8.230 nan 0.000 0.433 174 L N -0.771 120.461 121.223 0.016 0.000 2.109 174 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 174 L C 2.512 179.395 176.870 0.021 0.000 1.086 174 L CA 0.617 55.470 54.840 0.022 0.000 0.760 174 L CB -0.381 41.701 42.059 0.037 0.000 0.910 174 L HN 0.213 nan 8.230 nan 0.000 0.437 175 L N 0.206 121.444 121.223 0.025 0.000 2.056 175 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 175 L C 2.596 179.472 176.870 0.009 0.000 1.078 175 L CA 1.895 56.748 54.840 0.021 0.000 0.749 175 L CB -0.604 41.472 42.059 0.029 0.000 0.901 175 L HN 0.139 nan 8.230 nan 0.000 0.433 176 A N -1.284 121.535 122.820 -0.001 0.000 1.969 176 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 176 A C 2.068 179.651 177.584 -0.000 0.000 1.169 176 A CA 1.646 53.679 52.037 -0.006 0.000 0.635 176 A CB -0.432 18.558 19.000 -0.018 0.000 0.810 176 A HN 0.673 nan 8.150 nan 0.000 0.445 177 Q N -1.444 118.357 119.800 0.003 0.000 2.280 177 Q HA 0.316 4.656 4.340 -0.000 0.000 0.201 177 Q C 0.747 176.751 176.000 0.006 0.000 0.890 177 Q CA 0.196 56.002 55.803 0.004 0.000 0.947 177 Q CB 0.343 29.083 28.738 0.004 0.000 1.081 177 Q HN 0.778 nan 8.270 nan 0.000 0.502 178 G N 1.920 110.725 108.800 0.008 0.000 2.295 178 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.287 178 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.287 178 G C 0.411 175.318 174.900 0.011 0.000 1.055 178 G CA 0.719 45.825 45.100 0.010 0.000 0.922 178 G HN 0.350 nan 8.290 nan 0.000 0.503 179 K N -1.302 119.107 120.400 0.014 0.000 2.450 179 K HA 0.317 4.637 4.320 -0.000 0.000 0.206 179 K C 2.140 178.753 176.600 0.023 0.000 1.148 179 K CA 0.014 56.309 56.287 0.014 0.000 1.014 179 K CB 0.294 32.800 32.500 0.010 0.000 0.966 179 K HN 0.234 nan 8.250 nan 0.000 0.566 180 L N 2.173 123.414 121.223 0.030 0.000 2.079 180 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 180 L C 1.032 177.930 176.870 0.047 0.000 1.081 180 L CA 2.068 56.935 54.840 0.045 0.000 0.752 180 L CB -0.200 41.889 42.059 0.049 0.000 0.896 180 L HN 0.071 nan 8.230 nan 0.000 0.433 181 D N -0.560 119.860 120.400 0.034 0.000 2.097 181 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 181 D C 1.483 177.803 176.300 0.033 0.000 0.989 181 D CA 1.311 55.329 54.000 0.031 0.000 0.827 181 D CB -0.022 40.791 40.800 0.021 0.000 0.966 181 D HN 0.321 nan 8.370 nan 0.000 0.456 182 E N 0.048 120.264 120.200 0.026 0.000 2.437 182 E HA 0.297 4.647 4.350 -0.000 0.000 0.195 182 E C -0.316 176.296 176.600 0.019 0.000 1.029 182 E CA -0.166 56.247 56.400 0.022 0.000 0.948 182 E CB 0.297 30.005 29.700 0.013 0.000 1.082 182 E HN 0.137 nan 8.360 nan 0.000 0.456 183 A N 1.674 124.511 122.820 0.028 0.000 2.454 183 A HA 0.228 4.548 4.320 -0.000 0.000 0.260 183 A C 0.250 177.834 177.584 -0.000 0.000 1.106 183 A CA 0.075 52.119 52.037 0.012 0.000 0.780 183 A CB 0.384 19.403 19.000 0.032 0.000 1.044 183 A HN -0.152 nan 8.150 nan 0.000 0.498 184 K N 1.965 122.328 120.400 -0.061 0.000 2.413 184 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 184 K C 0.025 176.477 176.600 -0.246 0.000 0.946 184 K CA -0.086 56.143 56.287 -0.097 0.000 0.823 184 K CB 2.031 34.503 32.500 -0.046 0.000 1.109 184 K HN 0.917 nan 8.250 nan 0.000 0.427 185 G N 1.528 110.033 108.800 -0.492 0.000 2.866 185 G HA2 0.553 4.513 3.960 -0.000 0.000 0.289 185 G HA3 0.553 4.513 3.960 -0.000 0.000 0.289 185 G C -1.503 173.116 174.900 -0.468 0.000 1.396 185 G CA -0.486 44.210 45.100 -0.672 0.000 0.848 185 G HN 0.317 nan 8.290 nan 0.000 0.515 186 Q N -0.328 119.317 119.800 -0.257 0.000 2.340 186 Q HA 0.564 4.904 4.340 -0.000 0.000 0.268 186 Q C -0.298 175.829 176.000 0.211 0.000 1.031 186 Q CA -0.533 55.299 55.803 0.048 0.000 0.804 186 Q CB 2.163 30.908 28.738 0.012 0.000 1.286 186 Q HN 0.431 nan 8.270 nan 0.000 0.448 187 S N 3.609 119.509 115.700 0.333 0.000 3.517 187 S HA 0.395 4.865 4.470 -0.000 0.000 0.284 187 S C -0.221 174.452 174.600 0.121 0.000 1.260 187 S CA -0.246 58.098 58.200 0.239 0.000 0.975 187 S CB -1.070 62.212 63.200 0.136 0.000 1.540 187 S HN 0.512 nan 8.310 nan 0.000 0.506 188 I N 0.000 120.628 120.570 0.097 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.331 61.300 0.052 0.000 1.566 188 I CB 0.000 38.015 38.000 0.025 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494