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 1wuh_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.886 176.870 0.026 0.000 1.165 1 L CA 0.000 54.862 54.840 0.037 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 M N -0.375 119.237 119.600 0.020 0.000 2.660 2 M HA 0.776 5.256 4.480 -0.000 0.000 0.281 2 M C -0.839 175.454 176.300 -0.012 0.000 1.131 2 M CA 0.274 55.570 55.300 -0.006 0.000 0.858 2 M CB 1.367 33.975 32.600 0.013 0.000 1.732 2 M HN 0.060 nan 8.290 nan 0.000 0.516 3 G N 0.907 109.619 108.800 -0.148 0.000 2.894 3 G HA2 0.791 4.750 3.960 -0.000 0.000 0.164 3 G HA3 0.791 4.750 3.960 -0.000 0.000 0.164 3 G C -3.315 171.067 174.900 -0.864 0.000 1.180 3 G CA -0.633 44.218 45.100 -0.414 0.000 0.997 3 G HN 0.653 nan 8.290 nan 0.000 0.572 4 P HA 0.409 nan 4.420 nan 0.000 0.333 4 P C 0.681 177.858 177.300 -0.205 0.000 1.343 4 P CA 0.003 62.858 63.100 -0.410 0.000 0.761 4 P CB 0.533 32.158 31.700 -0.126 0.000 1.701 5 R N -2.191 118.252 120.500 -0.094 0.000 3.891 5 R HA -0.145 4.195 4.340 -0.000 0.000 0.187 5 R C -0.004 176.274 176.300 -0.036 0.000 0.508 5 R CA 1.585 57.652 56.100 -0.054 0.000 0.932 5 R CB -2.132 28.134 30.300 -0.057 0.000 0.917 5 R HN 0.460 nan 8.270 nan 0.000 0.590 6 R N 2.246 122.727 120.500 -0.032 0.000 2.404 6 R HA 0.431 4.771 4.340 -0.000 0.000 0.291 6 R C -2.031 174.276 176.300 0.011 0.000 1.025 6 R CA -1.533 54.564 56.100 -0.005 0.000 0.991 6 R CB 0.651 30.952 30.300 0.002 0.000 1.053 6 R HN 0.257 nan 8.270 nan 0.000 0.479 7 P HA -0.031 nan 4.420 nan 0.000 0.267 7 P C -0.607 176.751 177.300 0.096 0.000 1.205 7 P CA 0.000 63.144 63.100 0.074 0.000 0.765 7 P CB 1.008 32.763 31.700 0.092 0.000 0.828 8 S N 2.525 118.302 115.700 0.128 0.000 2.523 8 S HA 0.337 4.806 4.470 -0.000 0.000 0.275 8 S C -0.365 174.362 174.600 0.212 0.000 1.281 8 S CA -0.472 57.822 58.200 0.157 0.000 1.050 8 S CB -0.116 63.194 63.200 0.183 0.000 0.937 8 S HN 0.162 nan 8.310 nan 0.000 0.492 9 V N 5.904 125.932 119.914 0.190 0.000 2.448 9 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 9 V C -0.467 175.767 176.094 0.233 0.000 1.025 9 V CA -0.740 61.693 62.300 0.221 0.000 0.859 9 V CB 1.841 33.777 31.823 0.189 0.000 0.988 9 V HN 0.733 nan 8.190 nan 0.000 0.431 10 V N 5.321 125.392 119.914 0.260 0.000 2.347 10 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 10 V C -0.912 175.331 176.094 0.249 0.000 1.021 10 V CA -0.632 61.788 62.300 0.201 0.000 0.847 10 V CB 1.346 33.136 31.823 -0.055 0.000 0.990 10 V HN 0.801 nan 8.190 nan 0.000 0.444 11 Y N 5.992 126.398 120.300 0.177 0.000 2.328 11 Y HA 0.679 5.228 4.550 -0.000 0.000 0.337 11 Y C -0.499 175.434 175.900 0.056 0.000 0.966 11 Y CA -0.676 57.467 58.100 0.071 0.000 1.136 11 Y CB 1.173 39.681 38.460 0.080 0.000 1.170 11 Y HN 0.493 nan 8.280 nan 0.000 0.470 12 L N 5.923 127.150 121.223 0.006 0.000 2.334 12 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 12 L C -0.734 176.100 176.870 -0.061 0.000 1.014 12 L CA -0.923 53.973 54.840 0.093 0.000 0.815 12 L CB 1.624 43.703 42.059 0.033 0.000 1.268 12 L HN 0.601 nan 8.230 nan 0.000 0.428 13 H N 2.626 121.774 119.070 0.129 0.000 2.638 13 H HA 0.347 4.903 4.556 -0.000 0.000 0.317 13 H C -0.605 174.773 175.328 0.083 0.000 1.006 13 H CA -0.580 55.533 56.048 0.110 0.000 1.222 13 H CB 1.644 31.465 29.762 0.098 0.000 1.419 13 H HN 0.627 nan 8.280 nan 0.000 0.489 14 N N 1.402 120.191 118.700 0.148 0.000 2.178 14 N HA 0.175 4.915 4.740 -0.000 0.000 0.255 14 N C 0.290 175.865 175.510 0.109 0.000 1.245 14 N CA -0.407 52.709 53.050 0.110 0.000 0.893 14 N CB -0.109 38.419 38.487 0.068 0.000 1.211 14 N HN 0.528 nan 8.380 nan 0.000 0.383 15 A N 1.024 123.892 122.820 0.080 0.000 2.527 15 A HA 0.431 4.750 4.320 -0.000 0.000 0.313 15 A C -0.570 177.053 177.584 0.066 0.000 1.410 15 A CA -0.066 52.010 52.037 0.064 0.000 1.060 15 A CB -0.707 18.318 19.000 0.041 0.000 1.137 15 A HN 0.568 nan 8.150 nan 0.000 0.542 16 E N 0.109 120.360 120.200 0.085 0.000 2.449 16 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 16 E C 0.056 176.714 176.600 0.096 0.000 0.992 16 E CA -0.224 56.238 56.400 0.103 0.000 0.807 16 E CB 0.359 30.153 29.700 0.156 0.000 1.350 16 E HN 0.574 nan 8.360 nan 0.000 0.462 17 C N -1.108 118.252 119.300 0.101 0.000 3.038 17 C HA 0.444 4.904 4.460 -0.000 0.000 0.279 17 C C 0.682 175.736 174.990 0.107 0.000 1.276 17 C CA 0.571 59.639 59.018 0.083 0.000 1.697 17 C CB -1.204 26.575 27.740 0.066 0.000 2.032 17 C HN 0.834 nan 8.230 nan 0.000 0.636 18 T N -0.068 114.583 114.554 0.162 0.000 6.412 18 T HA -0.182 4.168 4.350 -0.000 0.000 0.279 18 T C 1.221 176.026 174.700 0.176 0.000 2.177 18 T CA 1.407 63.629 62.100 0.203 0.000 3.599 18 T CB -2.066 66.889 68.868 0.145 0.000 1.259 18 T HN 0.905 nan 8.240 nan 0.000 1.146 19 G N -0.223 108.661 108.800 0.140 0.000 2.432 19 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 19 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 19 G C 1.710 176.702 174.900 0.154 0.000 1.135 19 G CA 1.341 46.514 45.100 0.122 0.000 0.767 19 G HN 0.703 nan 8.290 nan 0.000 0.550 20 C N 0.418 119.825 119.300 0.179 0.000 2.446 20 C HA 0.035 4.495 4.460 -0.000 0.000 0.277 20 C C 3.353 178.602 174.990 0.432 0.000 1.275 20 C CA 1.133 60.300 59.018 0.249 0.000 1.727 20 C CB -0.774 27.053 27.740 0.145 0.000 2.010 20 C HN 0.410 nan 8.230 nan 0.000 0.486 21 S N 0.520 116.453 115.700 0.388 0.000 2.370 21 S HA -0.168 4.301 4.470 -0.000 0.000 0.226 21 S C 1.846 176.568 174.600 0.204 0.000 1.033 21 S CA 1.267 59.655 58.200 0.314 0.000 1.011 21 S CB -0.337 63.076 63.200 0.354 0.000 0.852 21 S HN 0.617 nan 8.310 nan 0.000 0.457 22 E N 1.338 121.647 120.200 0.181 0.000 2.118 22 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 22 E C 2.488 179.175 176.600 0.145 0.000 0.992 22 E CA 1.405 57.882 56.400 0.128 0.000 0.804 22 E CB -0.515 29.248 29.700 0.105 0.000 0.741 22 E HN 0.663 nan 8.360 nan 0.000 0.458 23 S N 0.589 116.408 115.700 0.199 0.000 2.382 23 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 23 S C 2.253 176.984 174.600 0.218 0.000 1.027 23 S CA 1.354 59.690 58.200 0.227 0.000 0.991 23 S CB -0.608 62.765 63.200 0.288 0.000 0.823 23 S HN 0.063 nan 8.310 nan 0.000 0.469 24 V N 2.243 122.286 119.914 0.215 0.000 2.490 24 V HA -0.069 4.051 4.120 -0.000 0.000 0.250 24 V C 2.488 178.622 176.094 0.068 0.000 1.061 24 V CA 1.546 63.910 62.300 0.107 0.000 1.064 24 V CB -0.939 30.920 31.823 0.060 0.000 0.670 24 V HN 0.498 nan 8.190 nan 0.000 0.461 25 L N -0.280 120.982 121.223 0.065 0.000 2.265 25 L HA -0.081 4.259 4.340 -0.000 0.000 0.215 25 L C 2.347 179.276 176.870 0.097 0.000 1.117 25 L CA 0.903 55.775 54.840 0.054 0.000 0.782 25 L CB -0.471 41.610 42.059 0.037 0.000 0.914 25 L HN 0.278 nan 8.230 nan 0.000 0.441 26 R N 0.580 121.150 120.500 0.115 0.000 2.319 26 R HA 0.229 4.569 4.340 -0.000 0.000 0.204 26 R C 0.728 177.107 176.300 0.132 0.000 0.954 26 R CA 0.090 56.270 56.100 0.134 0.000 1.066 26 R CB -0.805 29.576 30.300 0.135 0.000 0.991 26 R HN 0.140 nan 8.270 nan 0.000 0.486 27 A N 1.677 124.558 122.820 0.101 0.000 2.587 27 A HA 0.066 4.385 4.320 -0.000 0.000 0.235 27 A C -0.416 177.150 177.584 -0.029 0.000 1.044 27 A CA 0.356 52.424 52.037 0.052 0.000 0.754 27 A CB -0.221 18.793 19.000 0.022 0.000 0.968 27 A HN 0.322 nan 8.150 nan 0.000 0.509 28 F N 1.575 121.350 119.950 -0.292 0.000 2.507 28 F HA 0.425 4.952 4.527 -0.000 0.000 0.328 28 F C 0.256 175.764 175.800 -0.486 0.000 1.136 28 F CA -0.323 57.304 58.000 -0.621 0.000 0.930 28 F CB 1.094 39.891 39.000 -0.338 0.000 1.166 28 F HN 0.879 nan 8.300 nan 0.000 0.436 29 E N 4.787 124.297 120.200 -1.149 0.000 2.273 29 E HA -0.168 4.182 4.350 -0.000 0.000 0.177 29 E C -2.343 174.097 176.600 -0.266 0.000 1.511 29 E CA -0.020 55.994 56.400 -0.643 0.000 0.675 29 E CB -1.140 28.110 29.700 -0.751 0.000 1.094 29 E HN 0.370 nan 8.360 nan 0.000 0.348 30 P HA 0.182 nan 4.420 nan 0.000 0.282 30 P C -0.491 176.699 177.300 -0.183 0.000 1.249 30 P CA -0.222 62.788 63.100 -0.149 0.000 0.806 30 P CB 0.574 32.243 31.700 -0.051 0.000 0.984 31 Y N 0.547 120.803 120.300 -0.075 0.000 2.295 31 Y HA 0.067 4.616 4.550 -0.000 0.000 0.331 31 Y C 2.028 177.917 175.900 -0.018 0.000 1.311 31 Y CA -0.303 57.781 58.100 -0.027 0.000 1.430 31 Y CB 0.243 38.683 38.460 -0.033 0.000 1.339 31 Y HN 0.210 nan 8.280 nan 0.000 0.552 32 I N 1.392 122.070 120.570 0.180 0.000 2.394 32 I HA -0.229 3.940 4.170 -0.000 0.000 0.251 32 I C 1.904 178.051 176.117 0.049 0.000 1.136 32 I CA 1.494 62.838 61.300 0.075 0.000 1.425 32 I CB -0.643 37.385 38.000 0.046 0.000 1.079 32 I HN 0.799 nan 8.210 nan 0.000 0.425 33 D N -1.148 119.289 120.400 0.061 0.000 2.117 33 D HA -0.187 4.452 4.640 -0.000 0.000 0.198 33 D C 1.869 178.182 176.300 0.022 0.000 0.982 33 D CA 1.917 55.928 54.000 0.020 0.000 0.828 33 D CB -1.250 39.548 40.800 -0.003 0.000 0.967 33 D HN 0.270 nan 8.370 nan 0.000 0.464 34 T N 1.096 115.677 114.554 0.044 0.000 2.746 34 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 34 T C 2.178 176.890 174.700 0.019 0.000 1.039 34 T CA 0.912 63.030 62.100 0.030 0.000 1.142 34 T CB -0.363 68.532 68.868 0.045 0.000 0.866 34 T HN 0.142 nan 8.240 nan 0.000 0.444 35 L N 0.385 121.622 121.223 0.022 0.000 2.042 35 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 35 L C 2.296 179.173 176.870 0.011 0.000 1.076 35 L CA 0.917 55.764 54.840 0.013 0.000 0.749 35 L CB -0.472 41.592 42.059 0.009 0.000 0.893 35 L HN 0.251 nan 8.230 nan 0.000 0.432 36 I N -0.750 119.823 120.570 0.005 0.000 2.716 36 I HA -0.137 4.033 4.170 -0.000 0.000 0.259 36 I C 2.188 178.306 176.117 0.001 0.000 1.172 36 I CA 1.345 62.644 61.300 -0.001 0.000 1.478 36 I CB -0.615 37.374 38.000 -0.019 0.000 1.104 36 I HN 0.247 nan 8.210 nan 0.000 0.439 37 L N -0.449 120.775 121.223 0.001 0.000 2.357 37 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 37 L C 1.616 178.486 176.870 -0.000 0.000 1.075 37 L CA 0.657 55.496 54.840 -0.002 0.000 0.830 37 L CB -0.009 42.047 42.059 -0.005 0.000 0.996 37 L HN 0.099 nan 8.230 nan 0.000 0.467 38 D N -1.671 118.730 120.400 0.002 0.000 2.626 38 D HA 0.015 4.655 4.640 -0.000 0.000 0.274 38 D C 2.002 178.304 176.300 0.003 0.000 1.045 38 D CA 0.914 54.914 54.000 0.001 0.000 0.925 38 D CB 0.296 41.096 40.800 -0.000 0.000 1.260 38 D HN 0.008 nan 8.370 nan 0.000 0.490 39 T N 0.984 115.542 114.554 0.007 0.000 2.894 39 T HA 0.189 4.539 4.350 -0.000 0.000 0.258 39 T C 1.090 175.802 174.700 0.021 0.000 1.043 39 T CA 0.663 62.770 62.100 0.011 0.000 1.141 39 T CB 0.481 69.355 68.868 0.010 0.000 0.873 39 T HN -0.033 nan 8.240 nan 0.000 0.449 40 L N -0.630 120.608 121.223 0.026 0.000 2.341 40 L HA 0.639 4.979 4.340 -0.000 0.000 0.254 40 L C -0.495 176.398 176.870 0.037 0.000 1.040 40 L CA -1.041 53.824 54.840 0.042 0.000 0.837 40 L CB 2.085 44.177 42.059 0.055 0.000 1.425 40 L HN -0.169 nan 8.230 nan 0.000 0.414 41 S N 1.273 117.003 115.700 0.050 0.000 2.594 41 S HA 0.470 4.940 4.470 -0.000 0.000 0.322 41 S C -0.921 173.723 174.600 0.074 0.000 1.085 41 S CA -0.487 57.742 58.200 0.047 0.000 1.116 41 S CB 0.598 63.820 63.200 0.037 0.000 0.979 41 S HN 0.422 nan 8.310 nan 0.000 0.465 42 L N 5.392 126.655 121.223 0.065 0.000 2.312 42 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 42 L C 0.229 177.159 176.870 0.100 0.000 1.091 42 L CA 0.483 55.379 54.840 0.094 0.000 0.846 42 L CB 0.444 42.536 42.059 0.055 0.000 1.219 42 L HN 0.577 nan 8.230 nan 0.000 0.439 43 D N 3.655 124.137 120.400 0.137 0.000 2.367 43 D HA 0.055 4.695 4.640 -0.000 0.000 0.207 43 D C -0.856 175.567 176.300 0.206 0.000 1.034 43 D CA 0.760 54.837 54.000 0.128 0.000 0.861 43 D CB 0.321 41.179 40.800 0.097 0.000 0.943 43 D HN 0.455 nan 8.370 nan 0.000 0.515 44 Y N 0.380 120.734 120.300 0.090 0.000 2.399 44 Y HA 0.352 4.902 4.550 -0.000 0.000 0.327 44 Y C -1.714 174.311 175.900 0.208 0.000 1.111 44 Y CA -0.793 57.368 58.100 0.102 0.000 1.047 44 Y CB 1.284 39.770 38.460 0.042 0.000 1.259 44 Y HN -0.120 nan 8.280 nan 0.000 0.434 45 H N 5.581 124.448 119.070 -0.338 0.000 3.298 45 H HA 0.207 4.763 4.556 -0.000 0.000 0.328 45 H C -0.358 174.803 175.328 -0.278 0.000 1.278 45 H CA -0.215 55.743 56.048 -0.150 0.000 1.609 45 H CB 1.234 30.930 29.762 -0.111 0.000 2.082 45 H HN 1.000 nan 8.280 nan 0.000 0.465 46 E N 1.567 121.601 120.200 -0.277 0.000 2.204 46 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 46 E C 1.146 177.650 176.600 -0.160 0.000 0.990 46 E CA 1.787 58.016 56.400 -0.284 0.000 0.821 46 E CB 0.525 30.066 29.700 -0.265 0.000 0.750 46 E HN 0.559 nan 8.360 nan 0.000 0.477 47 T N 0.873 115.410 114.554 -0.028 0.000 2.857 47 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 47 T C 1.964 176.667 174.700 0.005 0.000 1.048 47 T CA 1.251 63.357 62.100 0.011 0.000 1.139 47 T CB -0.067 68.888 68.868 0.146 0.000 0.874 47 T HN 0.356 nan 8.240 nan 0.000 0.455 48 I N -1.497 119.081 120.570 0.013 0.000 4.327 48 I HA 0.414 4.584 4.170 -0.000 0.000 0.331 48 I C 0.593 176.670 176.117 -0.067 0.000 1.348 48 I CA -0.716 60.539 61.300 -0.075 0.000 1.152 48 I CB -0.106 37.791 38.000 -0.171 0.000 1.151 48 I HN 0.077 nan 8.210 nan 0.000 0.410 49 M N 0.990 120.552 119.600 -0.064 0.000 2.243 49 M HA 0.549 5.029 4.480 -0.000 0.000 0.341 49 M C 1.174 177.442 176.300 -0.055 0.000 1.130 49 M CA 0.581 55.839 55.300 -0.070 0.000 1.162 49 M CB 1.305 33.832 32.600 -0.121 0.000 1.497 49 M HN 0.064 nan 8.290 nan 0.000 0.456 50 A N 3.115 125.914 122.820 -0.036 0.000 1.898 50 A HA 0.278 4.598 4.320 -0.000 0.000 0.216 50 A C 1.322 178.896 177.584 -0.016 0.000 1.181 50 A CA 1.243 53.266 52.037 -0.023 0.000 0.620 50 A CB -0.825 18.167 19.000 -0.014 0.000 0.819 50 A HN 1.020 nan 8.150 nan 0.000 0.442 51 A N -0.702 122.111 122.820 -0.010 0.000 2.407 51 A HA 0.613 4.933 4.320 -0.000 0.000 0.248 51 A C 0.306 177.891 177.584 0.002 0.000 1.082 51 A CA 0.318 52.359 52.037 0.006 0.000 0.785 51 A CB 0.037 19.055 19.000 0.029 0.000 1.020 51 A HN 1.474 nan 8.150 nan 0.000 0.489 52 A N 0.638 123.467 122.820 0.015 0.000 2.485 52 A HA 0.899 5.219 4.320 -0.000 0.000 0.292 52 A C 0.827 178.434 177.584 0.038 0.000 1.147 52 A CA 0.245 52.294 52.037 0.019 0.000 0.750 52 A CB 0.539 19.543 19.000 0.007 0.000 1.331 52 A HN 2.840 nan 8.150 nan 0.000 0.419 53 G N 0.539 109.366 108.800 0.045 0.000 2.574 53 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.286 53 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.286 53 G C 0.474 175.410 174.900 0.061 0.000 1.212 53 G CA 0.878 46.007 45.100 0.048 0.000 0.979 53 G HN 0.789 nan 8.290 nan 0.000 0.557 54 D N 0.650 121.079 120.400 0.048 0.000 2.149 54 D HA 0.008 4.648 4.640 -0.000 0.000 0.198 54 D C 2.767 179.098 176.300 0.052 0.000 0.990 54 D CA 2.192 56.221 54.000 0.048 0.000 0.839 54 D CB -0.706 40.115 40.800 0.035 0.000 0.948 54 D HN 0.798 nan 8.370 nan 0.000 0.460 55 A N 0.934 123.783 122.820 0.049 0.000 1.930 55 A HA 0.023 4.342 4.320 -0.000 0.000 0.217 55 A C 2.310 179.940 177.584 0.077 0.000 1.175 55 A CA 1.890 53.957 52.037 0.050 0.000 0.627 55 A CB -0.462 18.560 19.000 0.037 0.000 0.815 55 A HN 0.239 nan 8.150 nan 0.000 0.443 56 A N -0.142 122.738 122.820 0.101 0.000 1.897 56 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 56 A C 1.901 179.630 177.584 0.242 0.000 1.181 56 A CA 1.404 53.555 52.037 0.189 0.000 0.620 56 A CB -0.458 18.644 19.000 0.171 0.000 0.821 56 A HN 0.598 nan 8.150 nan 0.000 0.443 57 E N -0.110 120.175 120.200 0.142 0.000 2.110 57 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 57 E C 2.261 178.874 176.600 0.021 0.000 0.988 57 E CA 0.960 57.400 56.400 0.067 0.000 0.804 57 E CB -0.267 29.465 29.700 0.054 0.000 0.745 57 E HN 0.619 nan 8.360 nan 0.000 0.458 58 A N 1.496 124.340 122.820 0.040 0.000 1.930 58 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 58 A C 2.392 179.989 177.584 0.021 0.000 1.175 58 A CA 1.453 53.502 52.037 0.020 0.000 0.627 58 A CB -0.463 18.553 19.000 0.027 0.000 0.815 58 A HN 0.280 nan 8.150 nan 0.000 0.443 59 A N -0.337 122.523 122.820 0.067 0.000 1.902 59 A HA -0.059 4.260 4.320 -0.000 0.000 0.217 59 A C 2.125 179.738 177.584 0.050 0.000 1.181 59 A CA 1.769 53.862 52.037 0.092 0.000 0.623 59 A CB -0.614 18.486 19.000 0.167 0.000 0.818 59 A HN 0.671 nan 8.150 nan 0.000 0.443 60 L N -0.087 121.122 121.223 -0.024 0.000 2.017 60 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 60 L C 2.312 179.029 176.870 -0.254 0.000 1.073 60 L CA 2.558 57.202 54.840 -0.328 0.000 0.745 60 L CB -0.637 40.984 42.059 -0.729 0.000 0.894 60 L HN 0.512 nan 8.230 nan 0.000 0.432 61 E N -0.446 119.655 120.200 -0.166 0.000 2.085 61 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 61 E C 2.120 178.659 176.600 -0.101 0.000 0.994 61 E CA 1.781 58.102 56.400 -0.131 0.000 0.801 61 E CB -0.161 29.491 29.700 -0.081 0.000 0.743 61 E HN 0.733 nan 8.360 nan 0.000 0.453 62 Q N -0.243 119.520 119.800 -0.063 0.000 2.096 62 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 62 Q C 2.009 177.983 176.000 -0.043 0.000 0.982 62 Q CA 1.682 57.467 55.803 -0.029 0.000 0.850 62 Q CB -0.117 28.621 28.738 0.001 0.000 0.901 62 Q HN 0.289 nan 8.270 nan 0.000 0.422 63 A N -0.277 122.487 122.820 -0.093 0.000 1.873 63 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 63 A C 2.167 179.582 177.584 -0.283 0.000 1.186 63 A CA 1.349 53.303 52.037 -0.137 0.000 0.616 63 A CB -0.605 18.300 19.000 -0.158 0.000 0.823 63 A HN 0.296 nan 8.150 nan 0.000 0.442 64 V N 1.039 120.692 119.914 -0.434 0.000 2.427 64 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 64 V C 1.449 177.500 176.094 -0.071 0.000 1.051 64 V CA 1.846 63.801 62.300 -0.575 0.000 1.048 64 V CB -0.736 30.820 31.823 -0.446 0.000 0.666 64 V HN 0.540 nan 8.190 nan 0.000 0.456 65 N N -0.163 118.512 118.700 -0.042 0.000 2.314 65 N HA 0.077 4.816 4.740 -0.000 0.000 0.200 65 N C 0.666 176.212 175.510 0.060 0.000 1.135 65 N CA 0.142 53.211 53.050 0.032 0.000 0.835 65 N CB 0.389 38.877 38.487 0.001 0.000 0.989 65 N HN 0.313 nan 8.380 nan 0.000 0.478 66 S N 1.847 117.603 115.700 0.092 0.000 2.549 66 S HA 0.134 4.604 4.470 -0.000 0.000 0.283 66 S C -1.235 173.421 174.600 0.094 0.000 1.320 66 S CA -1.084 57.187 58.200 0.119 0.000 1.058 66 S CB 0.954 64.270 63.200 0.194 0.000 0.882 66 S HN 0.087 nan 8.310 nan 0.000 0.498 67 P HA -0.043 nan 4.420 nan 0.000 0.230 67 P C 0.689 177.929 177.300 -0.100 0.000 1.158 67 P CA 1.005 64.051 63.100 -0.090 0.000 0.769 67 P CB -0.073 31.510 31.700 -0.196 0.000 0.807 68 H N -0.724 118.386 119.070 0.066 0.000 2.502 68 H HA 0.210 4.765 4.556 -0.000 0.000 0.283 68 H C 1.304 176.683 175.328 0.085 0.000 1.015 68 H CA 1.180 57.267 56.048 0.066 0.000 1.298 68 H CB -0.160 29.640 29.762 0.063 0.000 1.411 68 H HN 0.164 nan 8.280 nan 0.000 0.556 69 G N 1.043 109.977 108.800 0.224 0.000 2.690 69 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 69 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 69 G C -0.793 174.278 174.900 0.285 0.000 1.277 69 G CA -0.299 44.913 45.100 0.187 0.000 0.799 69 G HN 0.405 nan 8.290 nan 0.000 0.613 70 F N -1.313 118.681 119.950 0.073 0.000 2.645 70 F HA 0.865 5.392 4.527 -0.000 0.000 0.310 70 F C -0.445 175.386 175.800 0.052 0.000 1.102 70 F CA -2.094 55.946 58.000 0.068 0.000 0.952 70 F CB 1.167 40.200 39.000 0.055 0.000 1.326 70 F HN 0.564 nan 8.300 nan 0.000 0.456 71 I N 2.386 123.034 120.570 0.130 0.000 2.392 71 I HA 0.653 4.823 4.170 -0.000 0.000 0.295 71 I C -0.136 176.086 176.117 0.175 0.000 0.985 71 I CA -1.085 60.214 61.300 -0.002 0.000 1.221 71 I CB 1.707 39.724 38.000 0.029 0.000 1.366 71 I HN 0.919 nan 8.210 nan 0.000 0.467 72 A N 6.517 129.368 122.820 0.051 0.000 2.292 72 A HA 0.718 5.038 4.320 -0.000 0.000 0.319 72 A C -0.613 176.956 177.584 -0.025 0.000 1.206 72 A CA -0.454 51.663 52.037 0.133 0.000 0.835 72 A CB 0.965 20.051 19.000 0.144 0.000 1.164 72 A HN 0.463 nan 8.150 nan 0.000 0.505 73 V N 3.365 123.228 119.914 -0.085 0.000 2.448 73 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 73 V C -0.419 175.375 176.094 -0.498 0.000 1.025 73 V CA -0.458 61.674 62.300 -0.281 0.000 0.859 73 V CB 1.504 33.139 31.823 -0.314 0.000 0.988 73 V HN 0.634 nan 8.190 nan 0.000 0.431 74 V N 4.287 123.980 119.914 -0.368 0.000 2.444 74 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 74 V C -0.189 175.743 176.094 -0.268 0.000 1.022 74 V CA -0.598 61.517 62.300 -0.308 0.000 0.850 74 V CB 1.774 33.512 31.823 -0.142 0.000 0.992 74 V HN 0.964 nan 8.190 nan 0.000 0.426 75 E N 3.407 123.439 120.200 -0.281 0.000 2.158 75 E HA 0.656 5.006 4.350 -0.000 0.000 0.271 75 E C 0.006 176.595 176.600 -0.018 0.000 0.911 75 E CA 0.204 56.547 56.400 -0.095 0.000 0.767 75 E CB 1.717 31.411 29.700 -0.010 0.000 1.120 75 E HN 1.149 nan 8.360 nan 0.000 0.405 76 G N 2.077 110.885 108.800 0.013 0.000 2.650 76 G HA2 0.057 4.017 3.960 -0.000 0.000 0.686 76 G HA3 0.057 4.017 3.960 -0.000 0.000 0.686 76 G C 0.022 174.937 174.900 0.026 0.000 1.205 76 G CA -0.657 44.467 45.100 0.040 0.000 0.781 76 G HN 0.758 nan 8.290 nan 0.000 0.648 77 G N -0.847 107.976 108.800 0.038 0.000 2.572 77 G HA2 0.600 4.560 3.960 -0.000 0.000 0.261 77 G HA3 0.600 4.560 3.960 -0.000 0.000 0.261 77 G C 0.283 175.209 174.900 0.043 0.000 1.197 77 G CA -0.708 44.415 45.100 0.039 0.000 0.870 77 G HN 0.964 nan 8.290 nan 0.000 0.548 78 I N 2.371 122.969 120.570 0.046 0.000 2.304 78 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 78 I C -1.999 174.155 176.117 0.062 0.000 1.018 78 I CA -2.005 59.329 61.300 0.056 0.000 1.260 78 I CB 2.109 40.143 38.000 0.056 0.000 1.390 78 I HN 0.210 nan 8.210 nan 0.000 0.475 79 P HA 0.115 nan 4.420 nan 0.000 0.282 79 P C 0.543 177.907 177.300 0.106 0.000 1.274 79 P CA -0.202 62.950 63.100 0.087 0.000 0.770 79 P CB 0.884 32.660 31.700 0.125 0.000 0.867 80 T N -0.608 114.003 114.554 0.095 0.000 2.985 80 T HA 0.358 4.708 4.350 -0.000 0.000 0.254 80 T C 0.861 175.622 174.700 0.101 0.000 1.021 80 T CA -0.074 62.078 62.100 0.088 0.000 0.957 80 T CB -0.097 68.810 68.868 0.064 0.000 1.047 80 T HN 0.360 nan 8.240 nan 0.000 0.511 81 A N 1.186 124.092 122.820 0.143 0.000 2.448 81 A HA 0.622 4.942 4.320 -0.000 0.000 0.239 81 A C 1.456 179.143 177.584 0.172 0.000 1.080 81 A CA 0.122 52.260 52.037 0.169 0.000 0.779 81 A CB -1.034 18.095 19.000 0.216 0.000 1.026 81 A HN 1.769 nan 8.150 nan 0.000 0.499 82 A N 1.409 124.291 122.820 0.102 0.000 2.704 82 A HA -0.235 4.085 4.320 -0.000 0.000 0.299 82 A C 0.848 178.422 177.584 -0.018 0.000 1.507 82 A CA 1.530 53.575 52.037 0.013 0.000 0.776 82 A CB -2.380 16.575 19.000 -0.075 0.000 1.027 82 A HN 2.191 nan 8.150 nan 0.000 0.475 83 N N -2.565 116.143 118.700 0.013 0.000 2.714 83 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 83 N C 1.068 176.587 175.510 0.015 0.000 1.117 83 N CA 1.593 54.648 53.050 0.009 0.000 0.719 83 N CB -1.050 37.434 38.487 -0.006 0.000 1.081 83 N HN 2.569 nan 8.380 nan 0.000 0.557 84 G N -0.330 108.493 108.800 0.038 0.000 2.175 84 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 84 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 84 G C 0.682 175.603 174.900 0.034 0.000 0.982 84 G CA 0.468 45.604 45.100 0.059 0.000 0.641 84 G HN 0.618 nan 8.290 nan 0.000 0.527 85 I N -2.568 117.968 120.570 -0.056 0.000 3.001 85 I HA 0.249 4.419 4.170 -0.000 0.000 0.268 85 I C 1.914 177.958 176.117 -0.122 0.000 1.267 85 I CA 0.285 61.513 61.300 -0.120 0.000 1.472 85 I CB -0.695 37.183 38.000 -0.203 0.000 1.089 85 I HN 0.133 nan 8.210 nan 0.000 0.468 86 Y N 2.253 122.559 120.300 0.011 0.000 2.571 86 Y HA 0.372 4.922 4.550 -0.000 0.000 0.294 86 Y C 1.542 177.450 175.900 0.014 0.000 1.141 86 Y CA 0.243 58.348 58.100 0.009 0.000 1.308 86 Y CB -0.241 38.222 38.460 0.005 0.000 1.002 86 Y HN 0.306 nan 8.280 nan 0.000 0.551 87 G N 0.233 109.120 108.800 0.144 0.000 2.744 87 G HA2 0.585 4.545 3.960 -0.000 0.000 0.286 87 G HA3 0.585 4.545 3.960 -0.000 0.000 0.286 87 G C -1.143 173.803 174.900 0.078 0.000 1.497 87 G CA -0.815 44.348 45.100 0.105 0.000 1.070 87 G HN -0.063 nan 8.290 nan 0.000 0.539 88 K N 0.995 121.433 120.400 0.064 0.000 2.426 88 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 88 K C -1.236 175.405 176.600 0.070 0.000 0.941 88 K CA -0.907 55.416 56.287 0.059 0.000 0.808 88 K CB 3.377 35.891 32.500 0.023 0.000 1.265 88 K HN 0.279 nan 8.250 nan 0.000 0.432 89 V N 1.336 121.307 119.914 0.094 0.000 2.577 89 V HA 0.434 4.554 4.120 -0.000 0.000 0.303 89 V C 0.155 176.325 176.094 0.127 0.000 1.042 89 V CA -0.554 61.809 62.300 0.106 0.000 0.872 89 V CB 1.267 33.168 31.823 0.131 0.000 0.998 89 V HN 1.032 nan 8.190 nan 0.000 0.423 90 A N 4.239 127.115 122.820 0.094 0.000 2.832 90 A HA -0.281 4.039 4.320 -0.000 0.000 0.280 90 A C 1.141 178.701 177.584 -0.040 0.000 1.464 90 A CA 1.370 53.459 52.037 0.086 0.000 0.804 90 A CB -2.226 16.886 19.000 0.187 0.000 1.020 90 A HN 1.600 nan 8.150 nan 0.000 0.563 91 N N -1.949 116.706 118.700 -0.075 0.000 2.741 91 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 91 N C -0.264 175.048 175.510 -0.330 0.000 1.112 91 N CA 1.150 54.094 53.050 -0.177 0.000 0.750 91 N CB -0.808 37.559 38.487 -0.201 0.000 1.119 91 N HN 0.880 nan 8.380 nan 0.000 0.561 92 H N 0.367 119.445 119.070 0.013 0.000 2.472 92 H HA 0.202 4.758 4.556 -0.000 0.000 0.338 92 H C 0.493 175.832 175.328 0.018 0.000 1.133 92 H CA 0.222 56.277 56.048 0.012 0.000 1.216 92 H CB 1.575 31.342 29.762 0.009 0.000 1.497 92 H HN 0.189 nan 8.280 nan 0.000 0.500 93 T N -0.478 114.152 114.554 0.127 0.000 2.900 93 T HA 0.059 4.409 4.350 -0.000 0.000 0.307 93 T C 1.677 176.437 174.700 0.099 0.000 1.065 93 T CA -0.569 61.584 62.100 0.089 0.000 1.105 93 T CB 0.759 69.666 68.868 0.065 0.000 0.979 93 T HN 0.533 nan 8.240 nan 0.000 0.544 94 M N 1.159 120.812 119.600 0.087 0.000 2.213 94 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 94 M C 2.034 178.375 176.300 0.068 0.000 1.062 94 M CA 1.090 56.438 55.300 0.080 0.000 1.105 94 M CB -0.598 32.051 32.600 0.082 0.000 1.385 94 M HN 0.650 nan 8.290 nan 0.000 0.417 95 L N 0.756 122.022 121.223 0.071 0.000 2.012 95 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 95 L C 1.658 178.567 176.870 0.064 0.000 1.073 95 L CA 2.094 56.976 54.840 0.071 0.000 0.748 95 L CB -0.747 41.357 42.059 0.076 0.000 0.891 95 L HN 0.170 nan 8.230 nan 0.000 0.431 96 D N -0.362 120.076 120.400 0.063 0.000 2.097 96 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 96 D C 2.327 178.640 176.300 0.021 0.000 0.984 96 D CA 1.871 55.902 54.000 0.052 0.000 0.826 96 D CB -0.176 40.668 40.800 0.072 0.000 0.973 96 D HN 0.427 nan 8.370 nan 0.000 0.460 97 I N 0.344 120.927 120.570 0.022 0.000 2.127 97 I HA -0.313 3.856 4.170 -0.000 0.000 0.241 97 I C 2.438 178.548 176.117 -0.011 0.000 1.075 97 I CA 0.872 62.162 61.300 -0.016 0.000 1.334 97 I CB -0.191 37.812 38.000 0.005 0.000 1.040 97 I HN 0.083 nan 8.210 nan 0.000 0.405 98 C N -0.095 119.213 119.300 0.013 0.000 2.440 98 C HA -0.098 4.362 4.460 -0.000 0.000 0.278 98 C C 3.154 178.147 174.990 0.005 0.000 1.295 98 C CA 1.004 60.029 59.018 0.011 0.000 1.738 98 C CB -0.908 26.843 27.740 0.018 0.000 1.987 98 C HN 0.486 nan 8.230 nan 0.000 0.492 99 S N 0.429 116.137 115.700 0.012 0.000 2.399 99 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 99 S C 1.940 176.538 174.600 -0.003 0.000 1.022 99 S CA 1.281 59.484 58.200 0.004 0.000 0.983 99 S CB -0.231 62.995 63.200 0.042 0.000 0.803 99 S HN 0.644 nan 8.310 nan 0.000 0.480 100 R N 0.247 120.744 120.500 -0.005 0.000 2.100 100 R HA 0.234 4.573 4.340 -0.000 0.000 0.220 100 R C 2.063 178.367 176.300 0.005 0.000 1.091 100 R CA 0.917 57.010 56.100 -0.012 0.000 0.986 100 R CB -0.195 30.081 30.300 -0.041 0.000 0.888 100 R HN 0.372 nan 8.270 nan 0.000 0.444 101 I N 0.404 120.981 120.570 0.012 0.000 2.429 101 I HA -0.156 4.014 4.170 -0.000 0.000 0.247 101 I C 1.998 178.200 176.117 0.142 0.000 1.099 101 I CA 0.841 62.185 61.300 0.072 0.000 1.422 101 I CB -0.086 37.926 38.000 0.020 0.000 1.112 101 I HN 0.084 nan 8.210 nan 0.000 0.430 102 L N 0.914 122.178 121.223 0.068 0.000 2.083 102 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 102 L C -0.387 176.474 176.870 -0.014 0.000 1.083 102 L CA 1.358 56.219 54.840 0.036 0.000 0.752 102 L CB -1.959 40.097 42.059 -0.004 0.000 0.899 102 L HN 0.186 nan 8.230 nan 0.000 0.433 103 P HA -0.150 nan 4.420 nan 0.000 0.225 103 P C 1.066 178.344 177.300 -0.037 0.000 1.148 103 P CA 1.231 64.307 63.100 -0.040 0.000 0.779 103 P CB 0.006 31.685 31.700 -0.035 0.000 0.780 104 K N -0.966 119.439 120.400 0.008 0.000 2.400 104 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 104 K C 0.943 177.412 176.600 -0.218 0.000 1.033 104 K CA -0.148 56.148 56.287 0.014 0.000 1.021 104 K CB 0.020 32.634 32.500 0.191 0.000 0.808 104 K HN 0.075 nan 8.250 nan 0.000 0.505 105 A N 1.319 123.893 122.820 -0.410 0.000 2.407 105 A HA 0.022 4.342 4.320 -0.000 0.000 0.248 105 A C 0.982 178.267 177.584 -0.498 0.000 1.082 105 A CA -0.323 51.168 52.037 -0.910 0.000 0.785 105 A CB 0.486 19.099 19.000 -0.644 0.000 1.020 105 A HN 0.075 nan 8.150 nan 0.000 0.489 106 Q N -0.011 119.503 119.800 -0.478 0.000 2.167 106 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 106 Q C 0.617 176.517 176.000 -0.167 0.000 0.970 106 Q CA 1.589 57.276 55.803 -0.193 0.000 0.855 106 Q CB -0.323 28.384 28.738 -0.052 0.000 0.911 106 Q HN 0.907 nan 8.270 nan 0.000 0.438 107 A N -0.442 122.207 122.820 -0.284 0.000 2.594 107 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 107 A C -1.268 176.143 177.584 -0.289 0.000 1.071 107 A CA -0.605 51.227 52.037 -0.342 0.000 0.685 107 A CB 1.830 20.395 19.000 -0.725 0.000 1.285 107 A HN -0.065 nan 8.150 nan 0.000 0.405 108 V N 1.961 121.742 119.914 -0.222 0.000 2.540 108 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 108 V C -0.629 175.380 176.094 -0.140 0.000 1.035 108 V CA -0.225 61.981 62.300 -0.156 0.000 0.873 108 V CB 1.539 33.294 31.823 -0.113 0.000 0.992 108 V HN 0.705 nan 8.190 nan 0.000 0.428 109 I N 3.618 124.116 120.570 -0.120 0.000 2.389 109 I HA 0.650 4.820 4.170 -0.000 0.000 0.288 109 I C 0.418 176.492 176.117 -0.071 0.000 0.999 109 I CA -0.606 60.643 61.300 -0.084 0.000 1.129 109 I CB 1.861 39.821 38.000 -0.067 0.000 1.288 109 I HN 0.688 nan 8.210 nan 0.000 0.444 110 A N 6.515 129.298 122.820 -0.062 0.000 2.310 110 A HA 0.359 4.679 4.320 -0.000 0.000 0.300 110 A C -1.157 176.420 177.584 -0.013 0.000 1.269 110 A CA -0.070 51.924 52.037 -0.072 0.000 0.909 110 A CB -0.052 18.879 19.000 -0.116 0.000 1.144 110 A HN 0.599 nan 8.150 nan 0.000 0.540 111 Y N 2.605 122.819 120.300 -0.142 0.000 2.356 111 Y HA 0.505 5.055 4.550 -0.000 0.000 0.334 111 Y C 0.507 176.379 175.900 -0.047 0.000 0.958 111 Y CA 0.273 58.325 58.100 -0.081 0.000 1.196 111 Y CB 0.856 39.277 38.460 -0.065 0.000 1.137 111 Y HN 1.540 nan 8.280 nan 0.000 0.485 112 G N 3.198 111.730 108.800 -0.447 0.000 2.675 112 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 112 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 112 G C 0.460 175.236 174.900 -0.205 0.000 1.215 112 G CA -0.384 44.510 45.100 -0.343 0.000 0.777 112 G HN 0.642 nan 8.290 nan 0.000 0.638 113 T N 0.353 114.848 114.554 -0.098 0.000 2.778 113 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 113 T C 2.609 177.340 174.700 0.052 0.000 1.050 113 T CA 2.422 64.515 62.100 -0.013 0.000 1.137 113 T CB -0.375 68.653 68.868 0.266 0.000 0.860 113 T HN 0.751 nan 8.240 nan 0.000 0.468 114 C N 1.527 120.879 119.300 0.087 0.000 2.436 114 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 114 C C 3.222 178.220 174.990 0.013 0.000 1.241 114 C CA 0.451 59.520 59.018 0.086 0.000 1.721 114 C CB -1.440 26.348 27.740 0.080 0.000 2.043 114 C HN 0.660 nan 8.230 nan 0.000 0.472 115 A N 0.961 123.754 122.820 -0.046 0.000 1.930 115 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 115 A C 2.263 179.767 177.584 -0.133 0.000 1.175 115 A CA 2.560 54.554 52.037 -0.072 0.000 0.627 115 A CB -1.056 17.894 19.000 -0.084 0.000 0.815 115 A HN 0.722 nan 8.150 nan 0.000 0.443 116 T N -3.875 110.507 114.554 -0.287 0.000 2.770 116 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 116 T C 1.091 175.586 174.700 -0.341 0.000 1.039 116 T CA 1.419 63.195 62.100 -0.539 0.000 1.142 116 T CB -0.327 67.829 68.868 -1.188 0.000 0.868 116 T HN 0.273 nan 8.240 nan 0.000 0.435 117 F N 0.523 120.498 119.950 0.042 0.000 2.817 117 F HA 0.632 5.159 4.527 -0.000 0.000 0.333 117 F C 1.903 177.747 175.800 0.073 0.000 1.085 117 F CA -0.709 57.324 58.000 0.056 0.000 1.170 117 F CB 0.509 39.554 39.000 0.075 0.000 1.066 117 F HN 0.489 nan 8.300 nan 0.000 0.564 118 G N -0.264 108.659 108.800 0.204 0.000 2.491 118 G HA2 0.136 4.096 3.960 -0.000 0.000 0.203 118 G HA3 0.136 4.096 3.960 -0.000 0.000 0.203 118 G C 1.019 176.010 174.900 0.152 0.000 1.052 118 G CA 0.093 45.282 45.100 0.148 0.000 0.675 118 G HN 1.037 nan 8.290 nan 0.000 0.504 119 G N -1.033 107.921 108.800 0.256 0.000 2.569 119 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.259 119 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.259 119 G C 1.329 176.314 174.900 0.142 0.000 1.263 119 G CA 1.989 47.293 45.100 0.340 0.000 0.928 119 G HN 1.740 nan 8.290 nan 0.000 0.572 120 V N 1.663 121.537 119.914 -0.066 0.000 2.407 120 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 120 V C 2.950 178.758 176.094 -0.477 0.000 1.055 120 V CA 3.202 65.014 62.300 -0.813 0.000 1.049 120 V CB -0.485 30.813 31.823 -0.875 0.000 0.662 120 V HN 0.884 nan 8.190 nan 0.000 0.455 121 Q N 0.286 119.946 119.800 -0.233 0.000 2.436 121 Q HA 0.030 4.370 4.340 -0.000 0.000 0.209 121 Q C 1.821 177.742 176.000 -0.132 0.000 0.965 121 Q CA 1.550 57.247 55.803 -0.177 0.000 0.910 121 Q CB -0.535 28.133 28.738 -0.117 0.000 0.980 121 Q HN 0.639 nan 8.270 nan 0.000 0.491 122 A N 0.865 123.635 122.820 -0.083 0.000 2.251 122 A HA 0.485 4.805 4.320 -0.000 0.000 0.209 122 A C 1.188 178.749 177.584 -0.038 0.000 1.187 122 A CA 0.339 52.356 52.037 -0.033 0.000 0.823 122 A CB -0.217 18.806 19.000 0.037 0.000 0.846 122 A HN 0.446 nan 8.150 nan 0.000 0.486 123 A N 0.553 123.315 122.820 -0.097 0.000 2.425 123 A HA 0.385 4.705 4.320 -0.000 0.000 0.242 123 A C 0.351 177.891 177.584 -0.075 0.000 1.077 123 A CA -0.303 51.691 52.037 -0.072 0.000 0.781 123 A CB 0.032 18.938 19.000 -0.157 0.000 1.020 123 A HN 0.473 nan 8.150 nan 0.000 0.494 124 K N 1.697 122.070 120.400 -0.046 0.000 2.524 124 K HA 0.106 4.425 4.320 -0.000 0.000 0.279 124 K C -1.613 174.949 176.600 -0.064 0.000 0.993 124 K CA -0.371 55.888 56.287 -0.047 0.000 1.030 124 K CB 0.374 32.854 32.500 -0.034 0.000 0.891 124 K HN 0.558 nan 8.250 nan 0.000 0.488 125 P HA -0.000 nan 4.420 nan 0.000 0.254 125 P C -0.884 176.379 177.300 -0.061 0.000 1.494 125 P CA -0.009 63.060 63.100 -0.052 0.000 0.961 125 P CB -0.140 31.533 31.700 -0.045 0.000 1.493 126 N N 1.551 120.204 118.700 -0.078 0.000 2.667 126 N HA -0.114 4.625 4.740 -0.000 0.000 0.263 126 N C -1.342 174.100 175.510 -0.113 0.000 1.038 126 N CA -0.273 52.724 53.050 -0.088 0.000 0.749 126 N CB 0.037 38.492 38.487 -0.053 0.000 0.892 126 N HN 0.186 nan 8.380 nan 0.000 0.546 127 P HA -0.146 nan 4.420 nan 0.000 0.220 127 P C 1.130 178.219 177.300 -0.352 0.000 1.148 127 P CA 1.594 64.568 63.100 -0.210 0.000 0.803 127 P CB -0.095 31.470 31.700 -0.227 0.000 0.782 128 T N -5.259 109.055 114.554 -0.400 0.000 3.122 128 T HA 0.364 4.714 4.350 -0.000 0.000 0.250 128 T C 1.373 176.018 174.700 -0.092 0.000 1.067 128 T CA 0.318 62.146 62.100 -0.454 0.000 0.966 128 T CB -1.072 67.537 68.868 -0.433 0.000 1.002 128 T HN 0.223 nan 8.240 nan 0.000 0.542 129 G N 1.741 110.504 108.800 -0.062 0.000 2.283 129 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.280 129 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.280 129 G C 0.352 175.261 174.900 0.016 0.000 1.029 129 G CA -0.060 45.040 45.100 0.000 0.000 0.840 129 G HN 1.297 nan 8.290 nan 0.000 0.505 130 A N -0.440 122.379 122.820 -0.001 0.000 2.580 130 A HA 0.480 4.800 4.320 -0.000 0.000 0.244 130 A C 0.758 178.363 177.584 0.035 0.000 1.045 130 A CA 1.023 53.069 52.037 0.015 0.000 0.761 130 A CB 0.231 19.227 19.000 -0.006 0.000 0.962 130 A HN 0.617 nan 8.150 nan 0.000 0.512 131 K N 1.791 122.221 120.400 0.050 0.000 2.435 131 K HA 0.553 4.873 4.320 -0.000 0.000 0.251 131 K C 0.478 177.119 176.600 0.069 0.000 0.954 131 K CA -0.417 55.909 56.287 0.065 0.000 0.820 131 K CB 2.128 34.667 32.500 0.065 0.000 1.292 131 K HN 0.800 nan 8.250 nan 0.000 0.436 132 G N 0.180 109.033 108.800 0.088 0.000 2.636 132 G HA2 0.110 4.070 3.960 -0.000 0.000 0.246 132 G HA3 0.110 4.070 3.960 -0.000 0.000 0.246 132 G C 1.054 175.981 174.900 0.045 0.000 1.216 132 G CA -0.573 44.567 45.100 0.067 0.000 0.854 132 G HN 0.311 nan 8.290 nan 0.000 0.572 133 V N 1.173 121.094 119.914 0.011 0.000 2.287 133 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 133 V C 2.676 178.776 176.094 0.010 0.000 1.053 133 V CA 2.071 64.372 62.300 0.002 0.000 1.027 133 V CB -0.484 31.322 31.823 -0.029 0.000 0.646 133 V HN 0.658 nan 8.190 nan 0.000 0.447 134 N N -0.038 118.670 118.700 0.014 0.000 2.244 134 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 134 N C 1.631 177.167 175.510 0.043 0.000 1.016 134 N CA 1.469 54.530 53.050 0.018 0.000 0.866 134 N CB -0.440 38.062 38.487 0.025 0.000 0.980 134 N HN 0.565 nan 8.380 nan 0.000 0.430 135 D N 0.873 121.312 120.400 0.065 0.000 2.084 135 D HA -0.004 4.636 4.640 -0.000 0.000 0.196 135 D C 1.754 178.109 176.300 0.091 0.000 0.985 135 D CA 1.394 55.441 54.000 0.077 0.000 0.826 135 D CB -0.230 40.620 40.800 0.083 0.000 0.978 135 D HN 0.151 nan 8.370 nan 0.000 0.456 136 A N -0.017 122.855 122.820 0.086 0.000 1.940 136 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 136 A C 2.147 179.834 177.584 0.172 0.000 1.176 136 A CA 1.183 53.289 52.037 0.115 0.000 0.631 136 A CB -0.461 18.592 19.000 0.088 0.000 0.814 136 A HN 0.411 nan 8.150 nan 0.000 0.446 137 L N -1.777 119.484 121.223 0.063 0.000 3.014 137 L HA 0.186 4.526 4.340 -0.000 0.000 0.263 137 L C 1.659 178.425 176.870 -0.173 0.000 1.207 137 L CA -0.155 54.620 54.840 -0.109 0.000 1.017 137 L CB 0.026 42.019 42.059 -0.111 0.000 1.360 137 L HN 0.276 nan 8.230 nan 0.000 0.560 138 K N 1.094 121.499 120.400 0.009 0.000 2.089 138 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 138 K C 1.979 178.580 176.600 0.002 0.000 1.048 138 K CA 2.492 58.795 56.287 0.027 0.000 0.926 138 K CB -0.097 32.456 32.500 0.088 0.000 0.714 138 K HN 0.638 nan 8.250 nan 0.000 0.448 139 H N -1.429 117.647 119.070 0.010 0.000 2.546 139 H HA 0.028 4.583 4.556 -0.000 0.000 0.277 139 H C 1.313 176.645 175.328 0.007 0.000 1.004 139 H CA 0.687 56.740 56.048 0.009 0.000 1.231 139 H CB -0.062 29.706 29.762 0.010 0.000 1.382 139 H HN 0.123 nan 8.280 nan 0.000 0.580 140 L N 0.155 121.110 121.223 -0.447 0.000 2.667 140 L HA 0.376 4.716 4.340 -0.000 0.000 0.232 140 L C 1.357 178.144 176.870 -0.138 0.000 1.138 140 L CA 0.271 54.952 54.840 -0.265 0.000 0.921 140 L CB 0.492 42.350 42.059 -0.336 0.000 1.180 140 L HN 0.681 nan 8.230 nan 0.000 0.487 141 G N 0.496 109.234 108.800 -0.104 0.000 2.148 141 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 141 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 141 G C 0.290 175.152 174.900 -0.063 0.000 0.981 141 G CA 0.086 45.150 45.100 -0.060 0.000 0.670 141 G HN 0.119 nan 8.290 nan 0.000 0.528 142 V N 0.504 120.367 119.914 -0.085 0.000 2.521 142 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 142 V C 0.675 176.739 176.094 -0.051 0.000 1.034 142 V CA 0.677 62.934 62.300 -0.072 0.000 1.045 142 V CB 1.205 32.980 31.823 -0.080 0.000 0.974 142 V HN 0.345 nan 8.190 nan 0.000 0.480 143 K N 4.422 124.793 120.400 -0.049 0.000 2.646 143 K HA 0.599 4.918 4.320 -0.000 0.000 0.210 143 K C -0.277 176.293 176.600 -0.050 0.000 1.020 143 K CA -0.230 56.035 56.287 -0.037 0.000 1.040 143 K CB 1.694 34.179 32.500 -0.025 0.000 1.253 143 K HN 0.765 nan 8.250 nan 0.000 0.532 144 A N 3.093 125.881 122.820 -0.052 0.000 2.388 144 A HA 0.338 4.658 4.320 -0.000 0.000 0.257 144 A C 0.221 177.769 177.584 -0.060 0.000 1.095 144 A CA -0.478 51.519 52.037 -0.068 0.000 0.791 144 A CB -0.001 18.957 19.000 -0.070 0.000 1.029 144 A HN 0.723 nan 8.150 nan 0.000 0.489 145 I N 2.636 123.167 120.570 -0.066 0.000 2.598 145 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 145 I C -0.049 176.034 176.117 -0.057 0.000 1.140 145 I CA 0.084 61.356 61.300 -0.047 0.000 1.420 145 I CB 0.175 38.154 38.000 -0.034 0.000 1.387 145 I HN 0.510 nan 8.210 nan 0.000 0.553 146 N N 7.752 126.402 118.700 -0.085 0.000 2.426 146 N HA 0.344 5.083 4.740 -0.000 0.000 0.257 146 N C -0.638 174.756 175.510 -0.195 0.000 1.002 146 N CA -0.346 52.596 53.050 -0.180 0.000 0.942 146 N CB 1.507 39.846 38.487 -0.247 0.000 1.112 146 N HN 0.340 nan 8.380 nan 0.000 0.499 147 I N 2.113 122.623 120.570 -0.099 0.000 2.347 147 I HA 0.331 4.501 4.170 -0.000 0.000 0.283 147 I C 0.669 176.732 176.117 -0.090 0.000 1.058 147 I CA -0.861 60.466 61.300 0.045 0.000 1.202 147 I CB 0.046 38.243 38.000 0.329 0.000 1.386 147 I HN 0.298 nan 8.210 nan 0.000 0.475 148 A N 4.365 127.026 122.820 -0.266 0.000 2.257 148 A HA 0.941 5.261 4.320 -0.000 0.000 0.289 148 A C 0.534 178.171 177.584 0.089 0.000 1.095 148 A CA 0.233 52.150 52.037 -0.200 0.000 0.836 148 A CB 0.956 19.816 19.000 -0.234 0.000 1.111 148 A HN 1.055 nan 8.150 nan 0.000 0.497 149 G N -2.464 106.358 108.800 0.036 0.000 2.406 149 G HA2 0.254 4.213 3.960 -0.000 0.000 0.680 149 G HA3 0.254 4.213 3.960 -0.000 0.000 0.680 149 G C -0.704 174.181 174.900 -0.025 0.000 1.338 149 G CA -0.144 44.972 45.100 0.026 0.000 0.941 149 G HN 1.934 nan 8.290 nan 0.000 0.633 150 C N 3.422 122.705 119.300 -0.028 0.000 3.414 150 C HA 0.681 5.141 4.460 -0.000 0.000 0.208 150 C C -1.338 173.658 174.990 0.011 0.000 1.422 150 C CA -0.813 58.233 59.018 0.047 0.000 1.437 150 C CB -1.025 26.832 27.740 0.195 0.000 1.850 150 C HN 0.809 nan 8.230 nan 0.000 0.481 151 P HA 0.576 nan 4.420 nan 0.000 0.280 151 P C -2.932 174.372 177.300 0.007 0.000 1.272 151 P CA -1.470 61.611 63.100 -0.031 0.000 0.819 151 P CB 0.495 32.200 31.700 0.009 0.000 1.122 152 P HA 0.079 nan 4.420 nan 0.000 0.273 152 P C 0.067 177.532 177.300 0.275 0.000 1.250 152 P CA -0.242 62.912 63.100 0.090 0.000 0.793 152 P CB 0.231 31.911 31.700 -0.034 0.000 1.011 153 N N 1.979 120.834 118.700 0.258 0.000 2.468 153 N HA 0.019 4.759 4.740 -0.000 0.000 0.265 153 N C -1.398 174.220 175.510 0.181 0.000 1.199 153 N CA -1.400 51.737 53.050 0.146 0.000 0.928 153 N CB 0.324 38.688 38.487 -0.204 0.000 1.059 153 N HN 0.235 nan 8.380 nan 0.000 0.467 154 P HA -0.143 nan 4.420 nan 0.000 0.226 154 P C 1.196 178.529 177.300 0.055 0.000 1.153 154 P CA 0.852 64.060 63.100 0.180 0.000 0.777 154 P CB -0.020 31.779 31.700 0.166 0.000 0.794 155 Y N 2.155 122.380 120.300 -0.126 0.000 2.241 155 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 155 Y C 1.884 177.540 175.900 -0.407 0.000 1.166 155 Y CA 1.795 59.762 58.100 -0.221 0.000 1.203 155 Y CB -0.712 37.594 38.460 -0.256 0.000 0.977 155 Y HN -0.093 nan 8.280 nan 0.000 0.529 156 N N 0.054 118.543 118.700 -0.351 0.000 2.300 156 N HA -0.116 4.624 4.740 -0.000 0.000 0.179 156 N C 1.727 177.064 175.510 -0.289 0.000 1.016 156 N CA 1.144 53.718 53.050 -0.792 0.000 0.876 156 N CB -0.530 37.652 38.487 -0.508 0.000 0.979 156 N HN 0.406 nan 8.380 nan 0.000 0.432 157 L N 0.792 121.966 121.223 -0.082 0.000 2.005 157 L HA -0.007 4.332 4.340 -0.000 0.000 0.207 157 L C 1.926 178.737 176.870 -0.098 0.000 1.072 157 L CA 1.287 56.069 54.840 -0.097 0.000 0.744 157 L CB -0.653 41.180 42.059 -0.376 0.000 0.895 157 L HN -0.131 nan 8.230 nan 0.000 0.433 158 V N 0.314 120.147 119.914 -0.134 0.000 2.343 158 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 158 V C 2.629 178.676 176.094 -0.079 0.000 1.051 158 V CA 1.795 64.033 62.300 -0.103 0.000 1.036 158 V CB -1.692 30.059 31.823 -0.120 0.000 0.654 158 V HN 0.641 nan 8.190 nan 0.000 0.451 159 G N -0.635 108.065 108.800 -0.168 0.000 2.422 159 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 159 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 159 G C 1.682 176.723 174.900 0.235 0.000 1.146 159 G CA 1.544 46.655 45.100 0.017 0.000 0.769 159 G HN 0.478 nan 8.290 nan 0.000 0.547 160 T N 1.180 115.883 114.554 0.249 0.000 2.737 160 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 160 T C 2.397 177.234 174.700 0.228 0.000 1.038 160 T CA 0.870 63.127 62.100 0.262 0.000 1.144 160 T CB -0.130 68.875 68.868 0.229 0.000 0.866 160 T HN 0.243 nan 8.240 nan 0.000 0.434 161 I N 0.811 121.470 120.570 0.148 0.000 2.179 161 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 161 I C 2.469 178.699 176.117 0.190 0.000 1.088 161 I CA 0.896 62.293 61.300 0.162 0.000 1.357 161 I CB -0.427 37.624 38.000 0.085 0.000 1.051 161 I HN 0.077 nan 8.210 nan 0.000 0.409 162 V N 0.212 120.205 119.914 0.131 0.000 2.332 162 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 162 V C 2.293 178.459 176.094 0.120 0.000 1.055 162 V CA 2.064 64.420 62.300 0.094 0.000 1.038 162 V CB -0.798 31.055 31.823 0.049 0.000 0.651 162 V HN 0.419 nan 8.190 nan 0.000 0.450 163 Y N -0.110 120.231 120.300 0.069 0.000 2.145 163 Y HA -0.327 4.223 4.550 -0.000 0.000 0.286 163 Y C 2.467 178.408 175.900 0.069 0.000 1.145 163 Y CA 2.115 60.250 58.100 0.058 0.000 1.148 163 Y CB -0.563 37.939 38.460 0.070 0.000 0.981 163 Y HN 0.372 nan 8.280 nan 0.000 0.507 164 Y N 0.248 120.687 120.300 0.232 0.000 2.181 164 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 164 Y C 1.963 177.881 175.900 0.030 0.000 1.146 164 Y CA 1.939 60.126 58.100 0.144 0.000 1.164 164 Y CB -0.597 37.934 38.460 0.118 0.000 0.982 164 Y HN 0.165 nan 8.280 nan 0.000 0.515 165 L N 0.298 121.477 121.223 -0.073 0.000 2.093 165 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 165 L C 2.634 179.377 176.870 -0.212 0.000 1.085 165 L CA 1.718 56.445 54.840 -0.187 0.000 0.755 165 L CB -0.563 41.479 42.059 -0.029 0.000 0.904 165 L HN 0.152 nan 8.230 nan 0.000 0.435 166 K N 0.208 120.498 120.400 -0.184 0.000 2.031 166 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 166 K C 1.547 177.992 176.600 -0.260 0.000 1.049 166 K CA 1.311 57.475 56.287 -0.205 0.000 0.939 166 K CB 0.131 32.502 32.500 -0.215 0.000 0.717 166 K HN 0.305 nan 8.250 nan 0.000 0.438 167 N N 0.525 119.017 118.700 -0.347 0.000 2.254 167 N HA 0.007 4.747 4.740 -0.000 0.000 0.190 167 N C -0.402 174.969 175.510 -0.231 0.000 1.107 167 N CA 0.275 53.130 53.050 -0.325 0.000 0.869 167 N CB 0.676 38.842 38.487 -0.536 0.000 0.983 167 N HN 0.079 nan 8.380 nan 0.000 0.487 168 K N -0.471 119.731 120.400 -0.331 0.000 3.160 168 K HA -0.174 4.146 4.320 -0.000 0.000 0.280 168 K C -0.628 175.885 176.600 -0.144 0.000 1.154 168 K CA 0.747 56.814 56.287 -0.367 0.000 0.822 168 K CB -1.399 30.973 32.500 -0.213 0.000 1.239 168 K HN 0.378 nan 8.250 nan 0.000 0.489 169 A N -0.942 121.888 122.820 0.018 0.000 2.610 169 A HA 0.827 5.147 4.320 -0.000 0.000 0.291 169 A C -0.892 176.957 177.584 0.440 0.000 1.086 169 A CA -0.425 51.758 52.037 0.243 0.000 0.677 169 A CB 1.123 20.218 19.000 0.159 0.000 1.278 169 A HN 0.442 nan 8.150 nan 0.000 0.414 170 A N 1.732 124.744 122.820 0.321 0.000 2.445 170 A HA 0.645 4.965 4.320 -0.000 0.000 0.242 170 A C -1.859 175.804 177.584 0.132 0.000 1.075 170 A CA -0.800 51.364 52.037 0.212 0.000 0.777 170 A CB -0.589 18.458 19.000 0.078 0.000 1.013 170 A HN 0.637 nan 8.150 nan 0.000 0.493 171 P HA 0.109 nan 4.420 nan 0.000 0.275 171 P C -0.248 176.915 177.300 -0.229 0.000 1.266 171 P CA -0.549 62.179 63.100 -0.620 0.000 0.793 171 P CB 0.355 31.371 31.700 -1.141 0.000 1.074 172 E N 0.108 120.185 120.200 -0.204 0.000 2.465 172 E HA 0.092 4.442 4.350 -0.000 0.000 0.260 172 E C -0.765 175.784 176.600 -0.086 0.000 0.980 172 E CA 0.025 56.366 56.400 -0.099 0.000 0.927 172 E CB -0.071 29.581 29.700 -0.080 0.000 0.934 172 E HN 0.267 nan 8.360 nan 0.000 0.459 173 L N 3.905 125.104 121.223 -0.041 0.000 2.342 173 L HA 0.328 4.668 4.340 -0.000 0.000 0.271 173 L C 0.175 177.044 176.870 -0.002 0.000 1.008 173 L CA -1.289 53.541 54.840 -0.018 0.000 0.818 173 L CB 1.482 43.534 42.059 -0.012 0.000 1.296 173 L HN 0.681 nan 8.230 nan 0.000 0.427 174 D N -0.206 120.202 120.400 0.013 0.000 2.414 174 D HA 0.014 4.654 4.640 -0.000 0.000 0.259 174 D C 1.044 177.353 176.300 0.014 0.000 1.269 174 D CA -0.188 53.823 54.000 0.019 0.000 1.028 174 D CB 0.531 41.354 40.800 0.039 0.000 1.093 174 D HN 0.503 nan 8.370 nan 0.000 0.545 175 S N -1.372 114.336 115.700 0.013 0.000 2.555 175 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 175 S C 1.522 176.131 174.600 0.015 0.000 0.978 175 S CA 0.107 58.312 58.200 0.009 0.000 0.934 175 S CB -0.634 62.567 63.200 0.002 0.000 0.766 175 S HN 0.488 nan 8.310 nan 0.000 0.533 176 L N 0.837 122.076 121.223 0.026 0.000 2.741 176 L HA 0.372 4.712 4.340 -0.000 0.000 0.237 176 L C 0.466 177.397 176.870 0.100 0.000 1.178 176 L CA -0.257 54.630 54.840 0.078 0.000 0.973 176 L CB -0.706 41.407 42.059 0.090 0.000 1.255 176 L HN 0.202 nan 8.230 nan 0.000 0.498 177 N N 1.150 119.873 118.700 0.038 0.000 2.741 177 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 177 N C -0.151 175.344 175.510 -0.026 0.000 1.115 177 N CA 0.708 53.764 53.050 0.010 0.000 0.724 177 N CB -0.565 37.931 38.487 0.014 0.000 1.090 177 N HN 0.348 nan 8.380 nan 0.000 0.558 178 R N 0.079 120.550 120.500 -0.048 0.000 2.428 178 R HA 0.444 4.783 4.340 -0.000 0.000 0.294 178 R C -2.436 173.898 176.300 0.056 0.000 1.000 178 R CA -1.746 54.278 56.100 -0.126 0.000 0.960 178 R CB 0.834 30.864 30.300 -0.450 0.000 1.076 178 R HN 0.011 nan 8.270 nan 0.000 0.475 179 P HA -0.047 nan 4.420 nan 0.000 0.267 179 P C 0.704 178.082 177.300 0.130 0.000 1.209 179 P CA 0.256 63.421 63.100 0.110 0.000 0.763 179 P CB 0.769 32.525 31.700 0.094 0.000 0.816 180 T N 0.502 115.051 114.554 -0.008 0.000 2.929 180 T HA -0.208 4.141 4.350 -0.000 0.000 0.271 180 T C 1.438 176.070 174.700 -0.113 0.000 1.085 180 T CA 1.113 63.207 62.100 -0.009 0.000 1.125 180 T CB -0.904 67.944 68.868 -0.035 0.000 0.874 180 T HN 0.443 nan 8.240 nan 0.000 0.494 181 M N -1.169 118.235 119.600 -0.328 0.000 2.460 181 M HA 0.217 4.697 4.480 -0.000 0.000 0.263 181 M C 0.966 176.950 176.300 -0.527 0.000 1.071 181 M CA 1.387 56.385 55.300 -0.504 0.000 1.096 181 M CB -0.621 31.534 32.600 -0.743 0.000 1.408 181 M HN 0.191 nan 8.290 nan 0.000 0.463 182 F N -1.145 118.774 119.950 -0.052 0.000 2.711 182 F HA 0.343 4.870 4.527 -0.000 0.000 0.296 182 F C 0.841 176.354 175.800 -0.478 0.000 1.096 182 F CA -0.336 57.496 58.000 -0.281 0.000 1.280 182 F CB 0.012 38.764 39.000 -0.413 0.000 1.060 182 F HN -0.040 nan 8.300 nan 0.000 0.608 183 F N -0.394 119.634 119.950 0.129 0.000 2.668 183 F HA 0.408 4.935 4.527 -0.000 0.000 0.301 183 F C 1.957 177.777 175.800 0.032 0.000 1.106 183 F CA -0.203 57.848 58.000 0.085 0.000 1.289 183 F CB -0.052 39.008 39.000 0.101 0.000 1.006 183 F HN -0.036 nan 8.300 nan 0.000 0.535 184 G N -0.538 108.323 108.800 0.101 0.000 2.813 184 G HA2 0.055 4.014 3.960 -0.000 0.000 0.209 184 G HA3 0.055 4.014 3.960 -0.000 0.000 0.209 184 G C 0.518 175.438 174.900 0.032 0.000 1.150 184 G CA 0.183 45.317 45.100 0.056 0.000 0.785 184 G HN 0.261 nan 8.290 nan 0.000 0.535 185 Q N 0.309 120.119 119.800 0.018 0.000 2.377 185 Q HA 0.418 4.757 4.340 -0.000 0.000 0.271 185 Q C -0.295 175.712 176.000 0.012 0.000 1.077 185 Q CA -0.696 55.105 55.803 -0.002 0.000 0.820 185 Q CB 1.970 30.685 28.738 -0.040 0.000 1.347 185 Q HN 0.198 nan 8.270 nan 0.000 0.444 186 T N -2.144 112.423 114.554 0.020 0.000 2.900 186 T HA 0.082 4.432 4.350 -0.000 0.000 0.307 186 T C 1.313 176.020 174.700 0.012 0.000 1.065 186 T CA -0.631 61.493 62.100 0.040 0.000 1.105 186 T CB 0.625 69.535 68.868 0.070 0.000 0.979 186 T HN 0.339 nan 8.240 nan 0.000 0.544 187 V N 1.742 121.674 119.914 0.031 0.000 2.332 187 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 187 V C 2.492 178.613 176.094 0.044 0.000 1.055 187 V CA 2.555 64.855 62.300 -0.000 0.000 1.038 187 V CB -1.354 30.522 31.823 0.089 0.000 0.651 187 V HN 1.125 nan 8.190 nan 0.000 0.450 188 H N 1.258 120.324 119.070 -0.006 0.000 2.352 188 H HA -0.216 4.340 4.556 -0.000 0.000 0.299 188 H C 2.316 177.601 175.328 -0.072 0.000 1.097 188 H CA 2.169 58.196 56.048 -0.036 0.000 1.311 188 H CB -0.155 29.541 29.762 -0.110 0.000 1.377 188 H HN 0.709 nan 8.280 nan 0.000 0.504 189 E N -0.100 120.027 120.200 -0.122 0.000 2.333 189 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 189 E C 1.547 178.048 176.600 -0.165 0.000 1.007 189 E CA 1.240 57.529 56.400 -0.185 0.000 0.845 189 E CB -0.124 29.530 29.700 -0.077 0.000 0.766 189 E HN 0.669 nan 8.360 nan 0.000 0.507 190 Q N 0.066 119.780 119.800 -0.143 0.000 2.319 190 Q HA 0.149 4.488 4.340 -0.000 0.000 0.202 190 Q C 0.105 176.034 176.000 -0.119 0.000 0.896 190 Q CA -0.224 55.489 55.803 -0.151 0.000 0.942 190 Q CB 0.781 29.394 28.738 -0.208 0.000 1.083 190 Q HN 0.235 nan 8.270 nan 0.000 0.510 191 C N 1.916 121.179 119.300 -0.061 0.000 2.514 191 C HA 0.232 4.691 4.460 -0.000 0.000 0.392 191 C C -1.157 173.899 174.990 0.109 0.000 1.294 191 C CA -1.876 57.217 59.018 0.125 0.000 1.957 191 C CB 0.569 28.438 27.740 0.214 0.000 2.541 191 C HN 0.317 nan 8.230 nan 0.000 0.569 192 P HA -0.065 nan 4.420 nan 0.000 0.222 192 P C 0.945 178.321 177.300 0.126 0.000 1.147 192 P CA 1.307 64.489 63.100 0.136 0.000 0.790 192 P CB -0.090 31.719 31.700 0.182 0.000 0.780 193 R N -1.128 119.481 120.500 0.181 0.000 2.310 193 R HA 0.125 4.465 4.340 -0.000 0.000 0.202 193 R C 1.796 178.192 176.300 0.161 0.000 0.933 193 R CA -0.207 56.030 56.100 0.229 0.000 1.054 193 R CB -0.676 29.795 30.300 0.285 0.000 0.985 193 R HN 0.148 nan 8.270 nan 0.000 0.489 194 L N 2.340 123.589 121.223 0.043 0.000 2.043 194 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 194 L C -0.997 175.884 176.870 0.018 0.000 1.075 194 L CA 2.018 56.836 54.840 -0.036 0.000 0.752 194 L CB -0.754 41.186 42.059 -0.200 0.000 0.891 194 L HN 0.016 nan 8.230 nan 0.000 0.432 195 P HA -0.146 nan 4.420 nan 0.000 0.218 195 P C 1.295 178.466 177.300 -0.214 0.000 1.149 195 P CA 1.493 64.500 63.100 -0.155 0.000 0.817 195 P CB -0.247 31.300 31.700 -0.255 0.000 0.785 196 H N -1.979 117.010 119.070 -0.135 0.000 2.357 196 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 196 H C 1.949 177.108 175.328 -0.282 0.000 1.082 196 H CA 1.105 56.968 56.048 -0.309 0.000 1.342 196 H CB -1.067 28.494 29.762 -0.334 0.000 1.389 196 H HN 0.137 nan 8.280 nan 0.000 0.511 197 F N 2.492 122.404 119.950 -0.063 0.000 2.095 197 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 197 F C 1.843 177.575 175.800 -0.112 0.000 1.104 197 F CA 1.663 59.652 58.000 -0.019 0.000 1.232 197 F CB -0.122 39.017 39.000 0.232 0.000 0.987 197 F HN -0.026 nan 8.300 nan 0.000 0.475 198 D N 0.422 120.899 120.400 0.128 0.000 2.178 198 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 198 D C 2.075 178.269 176.300 -0.178 0.000 0.980 198 D CA 1.379 55.377 54.000 -0.003 0.000 0.842 198 D CB -0.533 40.287 40.800 0.033 0.000 0.948 198 D HN 0.395 nan 8.370 nan 0.000 0.472 199 A N -0.255 122.417 122.820 -0.247 0.000 2.251 199 A HA 0.409 4.729 4.320 -0.000 0.000 0.209 199 A C 1.667 179.012 177.584 -0.399 0.000 1.187 199 A CA 0.825 52.690 52.037 -0.287 0.000 0.823 199 A CB -0.352 18.468 19.000 -0.300 0.000 0.846 199 A HN 0.209 nan 8.150 nan 0.000 0.486 200 G N -0.129 108.322 108.800 -0.582 0.000 2.249 200 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.273 200 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.273 200 G C -0.213 174.089 174.900 -0.995 0.000 1.036 200 G CA 0.418 45.018 45.100 -0.833 0.000 0.824 200 G HN 0.661 nan 8.290 nan 0.000 0.504 201 E N -0.194 119.394 120.200 -1.020 0.000 1.993 201 E HA 0.493 4.843 4.350 -0.000 0.000 0.271 201 E C -0.478 175.798 176.600 -0.540 0.000 1.008 201 E CA -0.423 55.426 56.400 -0.919 0.000 0.814 201 E CB 0.354 29.143 29.700 -1.518 0.000 1.098 201 E HN 0.257 nan 8.360 nan 0.000 0.407 202 F N 1.008 121.120 119.950 0.270 0.000 2.508 202 F HA 0.440 4.967 4.527 -0.000 0.000 0.325 202 F C 0.548 176.533 175.800 0.308 0.000 1.090 202 F CA -1.383 56.778 58.000 0.269 0.000 0.945 202 F CB 1.320 40.420 39.000 0.166 0.000 1.156 202 F HN 0.277 nan 8.300 nan 0.000 0.463 203 A N 4.576 127.618 122.820 0.370 0.000 2.454 203 A HA 0.375 4.695 4.320 -0.000 0.000 0.260 203 A C -1.699 175.899 177.584 0.025 0.000 1.106 203 A CA -0.914 51.186 52.037 0.105 0.000 0.780 203 A CB -0.172 18.820 19.000 -0.013 0.000 1.044 203 A HN 0.575 nan 8.150 nan 0.000 0.498 204 P HA 0.042 nan 4.420 nan 0.000 0.245 204 P C 0.078 177.300 177.300 -0.129 0.000 1.203 204 P CA 0.934 64.007 63.100 -0.045 0.000 0.792 204 P CB 0.212 31.902 31.700 -0.017 0.000 0.997 205 S N -2.369 113.215 115.700 -0.193 0.000 2.587 205 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 205 S C 0.148 174.577 174.600 -0.285 0.000 1.154 205 S CA -0.633 57.423 58.200 -0.240 0.000 0.824 205 S CB -0.144 62.996 63.200 -0.100 0.000 1.118 205 S HN -0.236 nan 8.310 nan 0.000 0.462 206 F N 1.942 121.867 119.950 -0.042 0.000 2.293 206 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 206 F C 2.636 178.410 175.800 -0.042 0.000 1.086 206 F CA 1.377 59.353 58.000 -0.040 0.000 1.375 206 F CB -0.084 38.887 39.000 -0.047 0.000 1.045 206 F HN 0.827 nan 8.300 nan 0.000 0.516 207 E N 0.937 121.195 120.200 0.096 0.000 2.481 207 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 207 E C 0.713 177.302 176.600 -0.019 0.000 1.047 207 E CA 0.524 56.946 56.400 0.035 0.000 0.867 207 E CB -0.771 28.941 29.700 0.021 0.000 0.858 207 E HN 0.343 nan 8.360 nan 0.000 0.513 208 S N 1.002 116.670 115.700 -0.054 0.000 2.584 208 S HA 0.061 4.530 4.470 -0.000 0.000 0.270 208 S C 0.939 175.457 174.600 -0.135 0.000 1.346 208 S CA -0.560 57.577 58.200 -0.104 0.000 1.018 208 S CB 1.329 64.446 63.200 -0.138 0.000 0.899 208 S HN -0.024 nan 8.310 nan 0.000 0.542 209 E N 1.596 121.690 120.200 -0.176 0.000 2.150 209 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 209 E C 1.755 178.140 176.600 -0.358 0.000 0.985 209 E CA 1.261 57.533 56.400 -0.214 0.000 0.814 209 E CB -0.448 29.134 29.700 -0.197 0.000 0.752 209 E HN 0.815 nan 8.360 nan 0.000 0.466 210 E N 1.170 121.070 120.200 -0.500 0.000 2.077 210 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 210 E C 1.986 178.328 176.600 -0.429 0.000 0.989 210 E CA 1.331 57.219 56.400 -0.853 0.000 0.800 210 E CB -0.317 28.900 29.700 -0.805 0.000 0.746 210 E HN 0.276 nan 8.360 nan 0.000 0.452 211 A N 0.951 123.646 122.820 -0.208 0.000 1.902 211 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 211 A C 2.143 179.699 177.584 -0.046 0.000 1.181 211 A CA 1.699 53.695 52.037 -0.068 0.000 0.623 211 A CB -0.483 18.504 19.000 -0.023 0.000 0.818 211 A HN 0.133 nan 8.150 nan 0.000 0.443 212 R N 0.061 120.512 120.500 -0.082 0.000 2.091 212 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 212 R C 1.637 177.912 176.300 -0.042 0.000 1.136 212 R CA 1.889 57.958 56.100 -0.051 0.000 0.959 212 R CB -0.220 30.042 30.300 -0.064 0.000 0.856 212 R HN 0.479 nan 8.270 nan 0.000 0.437 213 K N -1.003 119.336 120.400 -0.102 0.000 2.525 213 K HA 0.053 4.373 4.320 -0.000 0.000 0.192 213 K C 0.664 177.331 176.600 0.111 0.000 1.029 213 K CA 0.587 56.859 56.287 -0.024 0.000 1.029 213 K CB 0.412 32.827 32.500 -0.142 0.000 0.814 213 K HN 0.517 nan 8.250 nan 0.000 0.503 214 G N 1.047 109.895 108.800 0.080 0.000 2.149 214 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.235 214 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.235 214 G C -0.391 174.595 174.900 0.143 0.000 1.018 214 G CA -0.413 44.769 45.100 0.136 0.000 0.728 214 G HN 0.121 nan 8.290 nan 0.000 0.508 215 W N -0.614 120.500 121.300 -0.310 0.000 2.079 215 W HA 0.554 5.213 4.660 -0.000 0.000 0.354 215 W C 1.538 178.014 176.519 -0.073 0.000 1.302 215 W CA -0.995 56.076 57.345 -0.456 0.000 1.281 215 W CB -0.164 29.085 29.460 -0.351 0.000 1.165 215 W HN 0.461 nan 8.180 nan 0.000 0.603 216 C N 3.347 122.795 119.300 0.246 0.000 2.657 216 C HA 0.117 4.577 4.460 -0.000 0.000 0.420 216 C C 1.430 176.676 174.990 0.428 0.000 1.323 216 C CA -0.271 58.984 59.018 0.396 0.000 1.894 216 C CB -1.030 27.028 27.740 0.530 0.000 2.681 216 C HN 0.560 nan 8.230 nan 0.000 0.613 217 L N 5.354 126.782 121.223 0.341 0.000 2.653 217 L HA 0.100 4.439 4.340 -0.000 0.000 0.231 217 L C 1.427 178.412 176.870 0.193 0.000 1.153 217 L CA 0.060 55.025 54.840 0.208 0.000 0.933 217 L CB -0.775 41.368 42.059 0.140 0.000 1.175 217 L HN 0.899 nan 8.230 nan 0.000 0.473 218 Y N 1.540 121.957 120.300 0.195 0.000 2.165 218 Y HA -0.325 4.225 4.550 -0.000 0.000 0.286 218 Y C 2.530 178.350 175.900 -0.133 0.000 1.155 218 Y CA 2.132 60.262 58.100 0.050 0.000 1.164 218 Y CB 0.229 38.756 38.460 0.112 0.000 0.978 218 Y HN 0.286 nan 8.280 nan 0.000 0.513 219 E N 0.009 120.108 120.200 -0.168 0.000 2.268 219 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 219 E C 1.341 177.840 176.600 -0.169 0.000 0.995 219 E CA 0.846 57.109 56.400 -0.229 0.000 0.836 219 E CB -0.222 29.382 29.700 -0.160 0.000 0.763 219 E HN 0.582 nan 8.360 nan 0.000 0.491 220 L N -0.604 120.537 121.223 -0.137 0.000 2.629 220 L HA 0.283 4.623 4.340 -0.000 0.000 0.230 220 L C 1.192 178.068 176.870 0.010 0.000 1.151 220 L CA 0.399 55.179 54.840 -0.100 0.000 0.924 220 L CB 0.389 42.245 42.059 -0.339 0.000 1.137 220 L HN 0.369 nan 8.230 nan 0.000 0.457 221 G N -0.988 107.734 108.800 -0.130 0.000 2.184 221 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.206 221 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.206 221 G C 0.334 175.146 174.900 -0.147 0.000 0.995 221 G CA -0.167 44.846 45.100 -0.146 0.000 0.651 221 G HN 0.295 nan 8.290 nan 0.000 0.511 222 C N 2.080 121.319 119.300 -0.103 0.000 2.590 222 C HA 0.458 4.918 4.460 -0.000 0.000 0.411 222 C C 1.598 176.596 174.990 0.013 0.000 1.420 222 C CA 0.392 59.417 59.018 0.013 0.000 1.643 222 C CB 0.052 27.874 27.740 0.137 0.000 2.528 222 C HN 0.353 nan 8.230 nan 0.000 0.606 223 K N 4.313 124.739 120.400 0.043 0.000 2.410 223 K HA 0.131 4.450 4.320 -0.000 0.000 0.200 223 K C 1.889 178.534 176.600 0.076 0.000 1.023 223 K CA 0.686 57.004 56.287 0.051 0.000 1.149 223 K CB -0.401 32.128 32.500 0.048 0.000 0.859 223 K HN 0.988 nan 8.250 nan 0.000 0.514 224 G N 2.920 111.796 108.800 0.126 0.000 2.505 224 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 224 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 224 G C -1.049 173.905 174.900 0.090 0.000 1.145 224 G CA 0.616 45.812 45.100 0.160 0.000 0.761 224 G HN 0.287 nan 8.290 nan 0.000 0.571 225 P HA 0.018 nan 4.420 nan 0.000 0.225 225 P C 1.407 178.686 177.300 -0.036 0.000 1.148 225 P CA 1.351 64.328 63.100 -0.206 0.000 0.779 225 P CB 0.058 31.534 31.700 -0.373 0.000 0.780 226 V N -6.642 113.280 119.914 0.014 0.000 3.159 226 V HA 0.339 4.459 4.120 -0.000 0.000 0.333 226 V C 0.037 176.150 176.094 0.031 0.000 1.424 226 V CA -0.105 62.210 62.300 0.025 0.000 1.125 226 V CB -0.356 31.485 31.823 0.029 0.000 1.075 226 V HN -0.191 nan 8.190 nan 0.000 0.482 227 T N 3.920 118.500 114.554 0.043 0.000 2.812 227 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 227 T C -0.433 174.312 174.700 0.075 0.000 0.990 227 T CA -0.254 61.875 62.100 0.048 0.000 0.960 227 T CB 1.679 70.567 68.868 0.034 0.000 0.948 227 T HN 0.131 nan 8.240 nan 0.000 0.438 228 M N 3.888 123.556 119.600 0.112 0.000 2.088 228 M HA 0.497 4.976 4.480 -0.000 0.000 0.346 228 M C 0.082 176.536 176.300 0.256 0.000 1.111 228 M CA -0.338 55.062 55.300 0.166 0.000 1.017 228 M CB -0.131 32.594 32.600 0.210 0.000 1.568 228 M HN 0.717 nan 8.290 nan 0.000 0.445 229 N N 1.476 120.235 118.700 0.099 0.000 3.227 229 N HA 0.241 4.981 4.740 -0.000 0.000 0.241 229 N C -0.620 174.786 175.510 -0.173 0.000 1.480 229 N CA -0.483 52.542 53.050 -0.042 0.000 0.886 229 N CB 1.687 40.203 38.487 0.049 0.000 1.406 229 N HN 0.768 nan 8.380 nan 0.000 0.514 230 N N -0.426 118.105 118.700 -0.282 0.000 2.234 230 N HA 0.157 4.897 4.740 -0.000 0.000 0.227 230 N C 0.432 175.687 175.510 -0.425 0.000 1.151 230 N CA -0.376 52.480 53.050 -0.322 0.000 0.865 230 N CB 0.105 38.420 38.487 -0.286 0.000 1.066 230 N HN 0.318 nan 8.380 nan 0.000 0.515 231 C N 1.151 120.214 119.300 -0.395 0.000 2.398 231 C HA -0.041 4.419 4.460 -0.000 0.000 0.276 231 C C -0.248 174.227 174.990 -0.857 0.000 1.222 231 C CA 0.723 59.458 59.018 -0.472 0.000 1.746 231 C CB -1.414 26.303 27.740 -0.040 0.000 2.039 231 C HN 0.461 nan 8.230 nan 0.000 0.470 232 P HA -0.084 nan 4.420 nan 0.000 0.223 232 P C 1.518 178.413 177.300 -0.675 0.000 1.151 232 P CA 1.354 63.617 63.100 -1.394 0.000 0.787 232 P CB -0.142 30.916 31.700 -1.069 0.000 0.788 233 K N -0.280 119.808 120.400 -0.521 0.000 2.078 233 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 233 K C 1.688 178.061 176.600 -0.378 0.000 1.043 233 K CA 0.967 57.038 56.287 -0.360 0.000 0.960 233 K CB -0.133 32.188 32.500 -0.299 0.000 0.761 233 K HN -0.101 nan 8.250 nan 0.000 0.448 234 I N 1.708 121.989 120.570 -0.481 0.000 2.584 234 I HA -0.031 4.139 4.170 -0.000 0.000 0.255 234 I C 0.446 176.275 176.117 -0.479 0.000 1.145 234 I CA 0.788 61.755 61.300 -0.554 0.000 1.462 234 I CB -0.935 36.610 38.000 -0.757 0.000 1.102 234 I HN 0.282 nan 8.210 nan 0.000 0.433 235 K N -0.439 119.661 120.400 -0.500 0.000 1.016 235 K HA -0.231 4.088 4.320 -0.000 0.000 0.786 235 K C -0.862 175.426 176.600 -0.520 0.000 1.947 235 K CA 0.767 56.853 56.287 -0.335 0.000 1.330 235 K CB -0.915 31.533 32.500 -0.086 0.000 2.468 235 K HN -0.032 nan 8.250 nan 0.000 0.366 236 F N 0.494 120.434 119.950 -0.017 0.000 2.508 236 F HA 0.279 4.805 4.527 -0.000 0.000 0.325 236 F C 0.706 176.480 175.800 -0.044 0.000 1.090 236 F CA -0.371 57.616 58.000 -0.021 0.000 0.945 236 F CB 1.627 40.641 39.000 0.023 0.000 1.156 236 F HN 0.675 nan 8.300 nan 0.000 0.463 237 N N 0.922 119.684 118.700 0.104 0.000 2.693 237 N HA -0.290 4.449 4.740 -0.000 0.000 0.249 237 N C -0.234 175.204 175.510 -0.120 0.000 1.119 237 N CA 0.867 53.920 53.050 0.006 0.000 0.717 237 N CB -1.228 37.295 38.487 0.059 0.000 1.071 237 N HN 0.637 nan 8.380 nan 0.000 0.555 238 Q N -3.913 115.762 119.800 -0.207 0.000 2.481 238 Q HA -0.229 4.111 4.340 -0.000 0.000 0.258 238 Q C 0.831 176.741 176.000 -0.150 0.000 0.961 238 Q CA 1.885 57.509 55.803 -0.299 0.000 1.121 238 Q CB -2.225 26.159 28.738 -0.590 0.000 1.503 238 Q HN 0.682 nan 8.270 nan 0.000 0.544 239 T N -3.401 111.122 114.554 -0.051 0.000 3.172 239 T HA 0.233 4.583 4.350 -0.000 0.000 0.261 239 T C -0.458 174.286 174.700 0.074 0.000 0.854 239 T CA 0.586 62.688 62.100 0.002 0.000 0.848 239 T CB 0.276 69.142 68.868 -0.004 0.000 1.267 239 T HN 0.237 nan 8.240 nan 0.000 0.581 240 N N 0.161 118.946 118.700 0.143 0.000 3.020 240 N HA 0.576 5.316 4.740 -0.000 0.000 0.248 240 N C -2.148 173.608 175.510 0.410 0.000 1.480 240 N CA -0.430 52.748 53.050 0.213 0.000 0.874 240 N CB 1.764 40.318 38.487 0.111 0.000 1.433 240 N HN 0.343 nan 8.380 nan 0.000 0.530 241 W N -0.241 121.134 121.300 0.125 0.000 3.066 241 W HA 0.455 5.115 4.660 -0.000 0.000 0.330 241 W C -2.572 174.008 176.519 0.102 0.000 1.253 241 W CA -1.054 56.408 57.345 0.194 0.000 1.187 241 W CB -0.431 29.163 29.460 0.223 0.000 1.434 241 W HN 0.325 nan 8.180 nan 0.000 0.572 242 P HA -0.229 nan 4.420 nan 0.000 0.215 242 P C 1.808 178.822 177.300 -0.477 0.000 1.163 242 P CA 2.533 65.506 63.100 -0.213 0.000 0.894 242 P CB 0.247 31.915 31.700 -0.053 0.000 0.791 243 V N -0.122 119.140 119.914 -1.087 0.000 2.515 243 V HA -0.191 3.928 4.120 -0.000 0.000 0.250 243 V C 1.715 177.417 176.094 -0.653 0.000 1.058 243 V CA 1.959 63.763 62.300 -0.826 0.000 1.064 243 V CB -1.176 30.091 31.823 -0.926 0.000 0.675 243 V HN 0.085 nan 8.190 nan 0.000 0.461 244 D N 0.552 120.382 120.400 -0.950 0.000 2.310 244 D HA -0.022 4.618 4.640 -0.000 0.000 0.212 244 D C 1.894 178.076 176.300 -0.196 0.000 0.965 244 D CA 1.236 55.008 54.000 -0.381 0.000 0.879 244 D CB -0.063 40.602 40.800 -0.225 0.000 0.921 244 D HN 0.463 nan 8.370 nan 0.000 0.510 245 A N -0.531 122.164 122.820 -0.209 0.000 2.278 245 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 245 A C 1.730 179.293 177.584 -0.036 0.000 1.213 245 A CA 0.828 52.811 52.037 -0.090 0.000 0.840 245 A CB -0.213 18.738 19.000 -0.081 0.000 0.866 245 A HN 0.204 nan 8.150 nan 0.000 0.489 246 G N -1.400 107.375 108.800 -0.041 0.000 2.157 246 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 246 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 246 G C 0.070 175.063 174.900 0.155 0.000 0.979 246 G CA 0.387 45.522 45.100 0.059 0.000 0.650 246 G HN 0.812 nan 8.290 nan 0.000 0.529 247 H N 1.337 120.408 119.070 0.003 0.000 2.469 247 H HA 0.491 5.047 4.556 -0.000 0.000 0.342 247 H C -2.389 172.959 175.328 0.032 0.000 1.115 247 H CA -1.479 54.604 56.048 0.058 0.000 1.204 247 H CB 2.637 32.361 29.762 -0.063 0.000 1.492 247 H HN 0.110 nan 8.280 nan 0.000 0.499 248 P HA -0.074 nan 4.420 nan 0.000 0.268 248 P C 0.211 177.597 177.300 0.143 0.000 1.208 248 P CA -0.137 63.000 63.100 0.062 0.000 0.777 248 P CB 0.657 32.344 31.700 -0.021 0.000 0.875 249 C N 4.227 123.584 119.300 0.095 0.000 2.642 249 C HA 0.141 4.601 4.460 -0.000 0.000 0.420 249 C C 2.044 177.026 174.990 -0.014 0.000 1.349 249 C CA -0.201 58.860 59.018 0.071 0.000 1.821 249 C CB -1.972 25.858 27.740 0.150 0.000 2.637 249 C HN 0.620 nan 8.230 nan 0.000 0.605 250 I N 3.345 123.834 120.570 -0.134 0.000 3.956 250 I HA 0.387 4.557 4.170 -0.000 0.000 0.333 250 I C 1.257 177.284 176.117 -0.150 0.000 1.302 250 I CA 0.541 61.709 61.300 -0.220 0.000 1.122 250 I CB -0.490 37.083 38.000 -0.710 0.000 1.013 250 I HN 0.933 nan 8.210 nan 0.000 0.405 251 G N 2.223 110.892 108.800 -0.218 0.000 2.142 251 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.225 251 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.225 251 G C 0.732 175.199 174.900 -0.721 0.000 1.015 251 G CA 0.176 45.122 45.100 -0.257 0.000 0.716 251 G HN 0.793 nan 8.290 nan 0.000 0.508 252 C N -0.001 118.729 119.300 -0.949 0.000 2.539 252 C HA 0.511 4.970 4.460 -0.000 0.000 0.271 252 C C 2.469 176.997 174.990 -0.770 0.000 1.412 252 C CA 1.090 59.109 59.018 -1.665 0.000 1.729 252 C CB -1.029 26.130 27.740 -0.968 0.000 1.739 252 C HN 1.171 nan 8.230 nan 0.000 0.570 253 S N -0.877 114.637 115.700 -0.310 0.000 2.572 253 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 253 S C -0.005 174.680 174.600 0.142 0.000 0.963 253 S CA -0.083 58.126 58.200 0.014 0.000 0.939 253 S CB -0.238 63.079 63.200 0.194 0.000 0.804 253 S HN 0.652 nan 8.310 nan 0.000 0.480 254 E N 3.010 123.235 120.200 0.041 0.000 2.214 254 E HA 0.453 4.803 4.350 -0.000 0.000 0.274 254 E C -2.836 173.819 176.600 0.091 0.000 0.977 254 E CA -2.767 53.664 56.400 0.052 0.000 0.827 254 E CB 0.912 30.614 29.700 0.003 0.000 1.130 254 E HN 0.147 nan 8.360 nan 0.000 0.394 255 P HA -0.009 nan 4.420 nan 0.000 0.269 255 P C 0.102 177.390 177.300 -0.021 0.000 1.209 255 P CA 0.233 63.090 63.100 -0.405 0.000 0.776 255 P CB 0.385 31.584 31.700 -0.835 0.000 0.876 256 D N 0.974 121.436 120.400 0.102 0.000 2.911 256 D HA -0.232 4.407 4.640 -0.000 0.000 0.227 256 D C 0.460 176.812 176.300 0.086 0.000 1.164 256 D CA 0.913 54.968 54.000 0.091 0.000 0.782 256 D CB -1.589 39.226 40.800 0.026 0.000 1.094 256 D HN 0.436 nan 8.370 nan 0.000 0.425 257 F N -1.920 118.020 119.950 -0.016 0.000 2.234 257 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 257 F C 1.984 177.729 175.800 -0.092 0.000 1.087 257 F CA 0.452 58.389 58.000 -0.104 0.000 1.340 257 F CB -0.995 37.893 39.000 -0.186 0.000 1.031 257 F HN 0.078 nan 8.300 nan 0.000 0.500 258 W N 1.605 122.550 121.300 -0.593 0.000 2.350 258 W HA -0.166 4.494 4.660 -0.000 0.000 0.289 258 W C 1.877 178.227 176.519 -0.281 0.000 1.215 258 W CA 1.385 58.453 57.345 -0.461 0.000 1.236 258 W CB -0.302 28.898 29.460 -0.432 0.000 1.130 258 W HN 0.103 nan 8.180 nan 0.000 0.541 259 D N -1.285 119.119 120.400 0.007 0.000 2.379 259 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 259 D C 2.112 178.383 176.300 -0.049 0.000 1.006 259 D CA 1.028 55.009 54.000 -0.031 0.000 0.893 259 D CB -0.287 40.510 40.800 -0.005 0.000 1.019 259 D HN 0.111 nan 8.370 nan 0.000 0.503 260 A N 0.598 123.407 122.820 -0.018 0.000 2.016 260 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 260 A C 1.725 179.300 177.584 -0.014 0.000 1.162 260 A CA 0.916 52.948 52.037 -0.008 0.000 0.662 260 A CB -0.030 18.981 19.000 0.019 0.000 0.812 260 A HN 0.030 nan 8.150 nan 0.000 0.450 261 M N 0.533 120.130 119.600 -0.005 0.000 2.371 261 M HA 0.123 4.603 4.480 -0.000 0.000 0.246 261 M C 0.622 176.828 176.300 -0.158 0.000 1.103 261 M CA -0.106 55.211 55.300 0.028 0.000 1.010 261 M CB -0.895 31.863 32.600 0.263 0.000 1.457 261 M HN 0.388 nan 8.290 nan 0.000 0.486 262 T N -0.895 113.454 114.554 -0.342 0.000 2.928 262 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 262 T C -2.487 172.082 174.700 -0.218 0.000 1.008 262 T CA -1.681 60.117 62.100 -0.502 0.000 1.057 262 T CB 0.818 69.323 68.868 -0.603 0.000 1.018 262 T HN -0.015 nan 8.240 nan 0.000 0.493 263 P HA 0.235 nan 4.420 nan 0.000 0.271 263 P C 0.107 177.349 177.300 -0.095 0.000 1.216 263 P CA -0.539 62.476 63.100 -0.142 0.000 0.771 263 P CB 0.184 31.881 31.700 -0.005 0.000 0.864 264 F N 0.335 120.275 119.950 -0.016 0.000 2.333 264 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 264 F C 1.393 177.003 175.800 -0.315 0.000 1.083 264 F CA 1.292 59.182 58.000 -0.184 0.000 1.395 264 F CB -0.853 37.984 39.000 -0.273 0.000 1.056 264 F HN 0.395 nan 8.300 nan 0.000 0.529 265 Y N -0.458 119.961 120.300 0.198 0.000 2.532 265 Y HA 0.250 4.800 4.550 -0.000 0.000 0.283 265 Y C 0.397 176.304 175.900 0.011 0.000 1.181 265 Y CA -0.319 57.849 58.100 0.113 0.000 1.256 265 Y CB -0.488 38.062 38.460 0.150 0.000 1.112 265 Y HN 0.010 nan 8.280 nan 0.000 0.521 266 Q N -0.016 119.820 119.800 0.061 0.000 2.387 266 Q HA 0.437 4.776 4.340 -0.000 0.000 0.273 266 Q C -0.913 175.007 176.000 -0.132 0.000 1.089 266 Q CA -0.725 55.059 55.803 -0.032 0.000 0.824 266 Q CB 2.382 31.110 28.738 -0.017 0.000 1.367 266 Q HN 0.288 nan 8.270 nan 0.000 0.443 267 N N 0.000 118.569 118.700 -0.218 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.878 53.050 -0.287 0.000 0.885 267 N CB 0.000 38.010 38.487 -0.796 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667