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 2otd_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNWPYPRIVA HRGGGKLAPE NTLAAIDVGA KYGHKXIEFD AKLSKDGEIF DATA SEQUENCE LLHDDNLERT SNGWGVAGEL NWQDLLRVDA GSWYSKAFKG EPLPLLSQVA DATA SEQUENCE ERCREHGXXA NIEIKPTTGT GPLTGKXVAL AARQLWAGXT PPLLSSFEID DATA SEQUENCE ALEAAQQAAP ELPRGLLLDE WRDDWRELTA RLGCVSIHLN HKLLDKARVX DATA SEQUENCE QLKDAGLRIL VYTVNKPQHA AELLRWGVDC ICTDAIDVIG PNFTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.688 174.600 0.146 0.000 1.055 2 S CA 0.000 58.254 58.200 0.090 0.000 1.107 2 S CB 0.000 63.237 63.200 0.062 0.000 0.593 3 N N 2.093 120.878 118.700 0.142 0.000 2.520 3 N HA 0.055 4.795 4.740 0.000 0.000 0.273 3 N C -0.883 174.766 175.510 0.232 0.000 1.155 3 N CA 0.319 53.459 53.050 0.149 0.000 0.967 3 N CB 0.762 39.291 38.487 0.070 0.000 1.092 3 N HN 0.636 nan 8.380 nan 0.000 0.457 4 W N 6.254 127.527 121.300 -0.045 0.000 2.563 4 W HA 0.296 4.956 4.660 0.000 0.000 0.301 4 W C -2.204 174.222 176.519 -0.156 0.000 1.006 4 W CA -1.535 55.777 57.345 -0.055 0.000 1.382 4 W CB 1.710 31.187 29.460 0.029 0.000 1.262 4 W HN 0.582 nan 8.180 nan 0.000 0.403 5 P HA 0.052 nan 4.420 nan 0.000 0.251 5 P C -0.252 176.593 177.300 -0.759 0.000 1.223 5 P CA 0.465 63.164 63.100 -0.669 0.000 0.796 5 P CB 0.412 31.713 31.700 -0.663 0.000 1.068 6 Y N 1.712 121.528 120.300 -0.807 0.000 2.336 6 Y HA 0.302 4.852 4.550 0.000 0.000 0.331 6 Y C -1.433 174.322 175.900 -0.241 0.000 1.211 6 Y CA -2.651 55.096 58.100 -0.587 0.000 1.346 6 Y CB -1.153 36.780 38.460 -0.879 0.000 1.271 6 Y HN -0.048 nan 8.280 nan 0.000 0.538 7 P HA 0.136 nan 4.420 nan 0.000 0.271 7 P C 0.602 177.998 177.300 0.161 0.000 1.244 7 P CA -0.373 62.793 63.100 0.109 0.000 0.793 7 P CB 0.763 32.531 31.700 0.113 0.000 0.984 8 R N 0.489 121.078 120.500 0.148 0.000 2.119 8 R HA 0.048 4.388 4.340 0.000 0.000 0.222 8 R C 0.187 176.565 176.300 0.130 0.000 1.088 8 R CA 1.023 57.212 56.100 0.150 0.000 0.984 8 R CB 0.114 30.494 30.300 0.133 0.000 0.884 8 R HN 0.332 nan 8.270 nan 0.000 0.447 9 I N 1.629 122.284 120.570 0.141 0.000 2.474 9 I HA 0.284 4.454 4.170 0.000 0.000 0.294 9 I C -0.588 175.603 176.117 0.122 0.000 1.005 9 I CA -1.133 60.245 61.300 0.130 0.000 1.113 9 I CB 1.826 39.946 38.000 0.201 0.000 1.289 9 I HN -0.229 nan 8.210 nan 0.000 0.436 10 V N 4.262 124.200 119.914 0.041 0.000 2.448 10 V HA 0.644 4.764 4.120 0.000 0.000 0.295 10 V C 0.526 176.578 176.094 -0.070 0.000 1.025 10 V CA -1.035 61.272 62.300 0.012 0.000 0.859 10 V CB 1.516 33.343 31.823 0.007 0.000 0.988 10 V HN 0.859 nan 8.190 nan 0.000 0.431 11 A N 3.192 125.940 122.820 -0.119 0.000 2.444 11 A HA 0.229 4.549 4.320 0.000 0.000 0.273 11 A C 0.269 177.854 177.584 0.002 0.000 1.136 11 A CA -0.111 51.817 52.037 -0.182 0.000 0.799 11 A CB -0.516 18.362 19.000 -0.202 0.000 1.081 11 A HN 1.024 nan 8.150 nan 0.000 0.509 12 H N 2.955 121.961 119.070 -0.107 0.000 3.017 12 H HA 0.156 4.712 4.556 0.000 0.000 0.276 12 H C 0.256 175.564 175.328 -0.034 0.000 1.062 12 H CA 0.046 56.059 56.048 -0.059 0.000 1.486 12 H CB -0.085 29.643 29.762 -0.057 0.000 1.507 12 H HN 0.890 nan 8.280 nan 0.000 0.508 13 R N 3.253 123.706 120.500 -0.079 0.000 3.651 13 R HA -0.248 4.092 4.340 0.000 0.000 0.292 13 R C 1.104 177.389 176.300 -0.025 0.000 1.161 13 R CA 0.523 56.562 56.100 -0.102 0.000 0.787 13 R CB -1.903 28.199 30.300 -0.329 0.000 1.249 13 R HN 1.121 nan 8.270 nan 0.000 0.476 14 G N -1.887 106.936 108.800 0.039 0.000 3.206 14 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 14 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 14 G C 0.627 175.513 174.900 -0.023 0.000 1.350 14 G CA 0.158 45.276 45.100 0.031 0.000 0.836 14 G HN 0.866 nan 8.290 nan 0.000 0.548 15 G N 0.302 109.056 108.800 -0.076 0.000 3.839 15 G HA2 0.599 4.559 3.960 0.000 0.000 0.286 15 G HA3 0.599 4.559 3.960 0.000 0.000 0.286 15 G C 1.507 176.336 174.900 -0.118 0.000 1.005 15 G CA 1.495 46.540 45.100 -0.092 0.000 0.824 15 G HN 2.137 nan 8.290 nan 0.000 0.489 16 G N 1.841 110.574 108.800 -0.110 0.000 2.596 16 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 16 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 16 G C 1.055 175.909 174.900 -0.076 0.000 1.240 16 G CA 0.732 45.783 45.100 -0.081 0.000 0.985 16 G HN 1.034 nan 8.290 nan 0.000 0.555 17 K N 0.458 120.840 120.400 -0.029 0.000 2.410 17 K HA 0.469 4.789 4.320 0.000 0.000 0.200 17 K C 1.680 178.325 176.600 0.074 0.000 1.023 17 K CA 0.277 56.587 56.287 0.039 0.000 1.149 17 K CB 0.127 32.675 32.500 0.080 0.000 0.859 17 K HN 0.451 nan 8.250 nan 0.000 0.514 18 L N 0.613 121.818 121.223 -0.030 0.000 2.592 18 L HA 0.315 4.655 4.340 0.000 0.000 0.227 18 L C 0.687 177.463 176.870 -0.158 0.000 1.127 18 L CA -0.158 54.699 54.840 0.028 0.000 0.884 18 L CB 0.023 42.089 42.059 0.012 0.000 1.065 18 L HN 0.298 nan 8.230 nan 0.000 0.457 19 A N -0.045 122.403 122.820 -0.619 0.000 2.610 19 A HA 0.652 4.972 4.320 0.000 0.000 0.291 19 A C -2.759 174.000 177.584 -1.375 0.000 1.086 19 A CA -1.004 50.308 52.037 -1.210 0.000 0.677 19 A CB 1.021 19.655 19.000 -0.611 0.000 1.278 19 A HN -0.213 nan 8.150 nan 0.000 0.414 20 P HA 0.157 nan 4.420 nan 0.000 0.266 20 P C -0.164 176.987 177.300 -0.249 0.000 1.215 20 P CA 0.373 63.007 63.100 -0.778 0.000 0.763 20 P CB 0.108 31.386 31.700 -0.704 0.000 0.806 21 E N 2.879 123.102 120.200 0.038 0.000 2.459 21 E HA -0.124 4.226 4.350 0.000 0.000 0.264 21 E C -0.276 176.335 176.600 0.019 0.000 1.055 21 E CA -0.363 56.033 56.400 -0.007 0.000 0.957 21 E CB -0.566 29.138 29.700 0.006 0.000 0.952 21 E HN 0.385 nan 8.360 nan 0.000 0.448 22 N N -0.020 118.675 118.700 -0.008 0.000 2.725 22 N HA -0.175 4.565 4.740 0.000 0.000 0.251 22 N C -1.422 174.110 175.510 0.036 0.000 1.031 22 N CA 0.952 54.024 53.050 0.037 0.000 0.720 22 N CB -0.708 37.822 38.487 0.071 0.000 0.930 22 N HN 0.555 nan 8.380 nan 0.000 0.543 23 T N -0.124 114.427 114.554 -0.005 0.000 2.933 23 T HA 0.341 4.691 4.350 0.000 0.000 0.305 23 T C 0.929 175.623 174.700 -0.010 0.000 1.092 23 T CA -0.810 61.293 62.100 0.005 0.000 1.008 23 T CB 1.460 70.316 68.868 -0.019 0.000 1.102 23 T HN -0.023 nan 8.240 nan 0.000 0.469 24 L N 2.906 124.139 121.223 0.016 0.000 1.997 24 L HA -0.109 4.232 4.340 0.000 0.000 0.216 24 L C 2.832 179.733 176.870 0.052 0.000 1.074 24 L CA 2.634 57.491 54.840 0.029 0.000 0.763 24 L CB -1.473 40.614 42.059 0.047 0.000 0.890 24 L HN 0.884 nan 8.230 nan 0.000 0.434 25 A N -0.871 121.994 122.820 0.074 0.000 1.892 25 A HA -0.230 4.090 4.320 0.000 0.000 0.218 25 A C 2.467 180.087 177.584 0.059 0.000 1.188 25 A CA 2.349 54.464 52.037 0.129 0.000 0.631 25 A CB -0.968 18.205 19.000 0.289 0.000 0.822 25 A HN 0.453 nan 8.150 nan 0.000 0.447 26 A N -0.340 122.445 122.820 -0.059 0.000 1.930 26 A HA -0.036 4.284 4.320 0.000 0.000 0.217 26 A C 2.101 179.664 177.584 -0.035 0.000 1.175 26 A CA 1.407 53.376 52.037 -0.113 0.000 0.627 26 A CB -0.577 18.309 19.000 -0.190 0.000 0.815 26 A HN 0.522 nan 8.150 nan 0.000 0.443 27 I N -0.136 120.429 120.570 -0.009 0.000 2.286 27 I HA -0.240 3.930 4.170 0.000 0.000 0.248 27 I C 1.834 177.942 176.117 -0.015 0.000 1.115 27 I CA 1.425 62.733 61.300 0.014 0.000 1.392 27 I CB -0.485 37.535 38.000 0.033 0.000 1.065 27 I HN 0.243 nan 8.210 nan 0.000 0.418 28 D N 0.665 121.074 120.400 0.014 0.000 2.097 28 D HA -0.136 4.504 4.640 0.000 0.000 0.195 28 D C 2.367 178.634 176.300 -0.055 0.000 0.989 28 D CA 1.128 55.104 54.000 -0.039 0.000 0.827 28 D CB -0.386 40.460 40.800 0.076 0.000 0.966 28 D HN 0.099 nan 8.370 nan 0.000 0.456 29 V N 1.024 120.959 119.914 0.034 0.000 2.392 29 V HA -0.209 3.911 4.120 0.000 0.000 0.249 29 V C 2.494 178.691 176.094 0.173 0.000 1.059 29 V CA 2.029 64.391 62.300 0.104 0.000 1.051 29 V CB -1.009 30.899 31.823 0.142 0.000 0.658 29 V HN 0.263 nan 8.190 nan 0.000 0.455 30 G N -0.506 108.351 108.800 0.094 0.000 2.418 30 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 30 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 30 G C 1.706 176.692 174.900 0.143 0.000 1.158 30 G CA 1.004 46.183 45.100 0.131 0.000 0.771 30 G HN 0.629 nan 8.290 nan 0.000 0.545 31 A N 0.468 123.254 122.820 -0.056 0.000 1.970 31 A HA 0.142 4.462 4.320 0.000 0.000 0.216 31 A C 2.220 179.752 177.584 -0.086 0.000 1.170 31 A CA 1.536 53.476 52.037 -0.163 0.000 0.645 31 A CB -0.210 18.376 19.000 -0.690 0.000 0.816 31 A HN 0.361 nan 8.150 nan 0.000 0.447 32 K N -1.687 118.664 120.400 -0.081 0.000 2.362 32 K HA -0.075 4.245 4.320 0.000 0.000 0.200 32 K C 0.397 176.860 176.600 -0.229 0.000 1.046 32 K CA 1.012 57.209 56.287 -0.149 0.000 0.952 32 K CB -0.150 32.231 32.500 -0.198 0.000 0.753 32 K HN 0.641 nan 8.250 nan 0.000 0.466 33 Y N -0.548 119.770 120.300 0.031 0.000 2.507 33 Y HA 0.185 4.735 4.550 0.000 0.000 0.254 33 Y C 1.184 177.045 175.900 -0.064 0.000 1.171 33 Y CA 0.089 58.210 58.100 0.035 0.000 1.238 33 Y CB 1.246 39.788 38.460 0.136 0.000 1.148 33 Y HN 0.168 nan 8.280 nan 0.000 0.525 34 G N -0.296 108.530 108.800 0.043 0.000 2.141 34 G HA2 -0.284 3.676 3.960 0.000 0.000 0.231 34 G HA3 -0.284 3.676 3.960 0.000 0.000 0.231 34 G C -0.190 174.656 174.900 -0.090 0.000 0.984 34 G CA -0.262 44.809 45.100 -0.047 0.000 0.660 34 G HN 0.479 nan 8.290 nan 0.000 0.525 35 H N 0.912 120.028 119.070 0.077 0.000 2.562 35 H HA 0.598 5.154 4.556 0.000 0.000 0.352 35 H C 0.873 176.243 175.328 0.071 0.000 1.125 35 H CA 0.340 56.432 56.048 0.073 0.000 1.379 35 H CB 0.845 30.651 29.762 0.072 0.000 1.464 35 H HN 0.137 nan 8.280 nan 0.000 0.563 39 E N 4.063 124.323 120.200 0.100 0.000 2.212 39 E HA 0.755 5.105 4.350 0.000 0.000 0.270 39 E C -1.937 174.723 176.600 0.100 0.000 0.956 39 E CA -0.406 55.973 56.400 -0.035 0.000 0.825 39 E CB 2.425 32.129 29.700 0.007 0.000 1.167 39 E HN 0.583 nan 8.360 nan 0.000 0.400 40 F N -0.161 119.789 119.950 0.000 0.000 2.703 40 F HA 0.404 4.931 4.527 0.000 0.000 0.308 40 F C -1.253 174.539 175.800 -0.013 0.000 1.126 40 F CA -1.189 56.806 58.000 -0.008 0.000 0.959 40 F CB 0.897 39.903 39.000 0.009 0.000 1.297 40 F HN 0.044 nan 8.300 nan 0.000 0.441 41 D N 2.342 122.855 120.400 0.188 0.000 2.317 41 D HA 0.540 5.180 4.640 0.000 0.000 0.234 41 D C -0.456 175.887 176.300 0.072 0.000 1.112 41 D CA 0.003 54.060 54.000 0.095 0.000 0.840 41 D CB 1.984 42.874 40.800 0.150 0.000 1.078 41 D HN 0.903 nan 8.370 nan 0.000 0.486 42 A N 2.726 125.547 122.820 0.002 0.000 2.337 42 A HA 0.730 5.051 4.320 0.000 0.000 0.331 42 A C -0.029 177.448 177.584 -0.179 0.000 1.137 42 A CA -0.566 51.433 52.037 -0.064 0.000 0.807 42 A CB 1.825 20.841 19.000 0.026 0.000 1.250 42 A HN 0.479 nan 8.150 nan 0.000 0.468 43 K N 0.016 120.221 120.400 -0.325 0.000 2.578 43 K HA 0.499 4.819 4.320 0.000 0.000 0.287 43 K C -1.951 174.469 176.600 -0.300 0.000 1.010 43 K CA -0.834 55.232 56.287 -0.367 0.000 0.889 43 K CB 1.569 33.688 32.500 -0.635 0.000 1.514 43 K HN 0.430 nan 8.250 nan 0.000 0.424 44 L N 1.524 122.701 121.223 -0.076 0.000 2.309 44 L HA 0.363 4.703 4.340 0.000 0.000 0.282 44 L C 0.250 177.346 176.870 0.377 0.000 1.036 44 L CA -0.085 54.827 54.840 0.120 0.000 0.806 44 L CB 1.427 43.529 42.059 0.071 0.000 1.220 44 L HN 0.745 nan 8.230 nan 0.000 0.429 45 S N 2.229 118.195 115.700 0.444 0.000 2.603 45 S HA 0.198 4.668 4.470 0.000 0.000 0.268 45 S C 1.159 175.869 174.600 0.183 0.000 1.317 45 S CA -0.460 57.932 58.200 0.320 0.000 1.012 45 S CB 0.772 64.117 63.200 0.242 0.000 0.926 45 S HN 0.658 nan 8.310 nan 0.000 0.539 46 K N 0.903 121.388 120.400 0.142 0.000 2.089 46 K HA -0.215 4.105 4.320 0.000 0.000 0.210 46 K C 0.918 177.568 176.600 0.084 0.000 1.048 46 K CA 2.099 58.444 56.287 0.097 0.000 0.926 46 K CB -0.535 32.012 32.500 0.078 0.000 0.714 46 K HN 0.888 nan 8.250 nan 0.000 0.448 47 D N -1.226 119.231 120.400 0.094 0.000 2.336 47 D HA 0.037 4.677 4.640 0.000 0.000 0.229 47 D C 0.753 177.093 176.300 0.067 0.000 1.061 47 D CA 0.753 54.800 54.000 0.078 0.000 0.875 47 D CB 0.030 40.882 40.800 0.086 0.000 0.904 47 D HN 0.391 nan 8.370 nan 0.000 0.525 48 G N 0.368 109.212 108.800 0.074 0.000 2.248 48 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 48 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 48 G C -0.379 174.531 174.900 0.018 0.000 1.085 48 G CA -0.387 44.743 45.100 0.050 0.000 0.845 48 G HN 0.282 nan 8.290 nan 0.000 0.494 49 E N -0.314 119.891 120.200 0.008 0.000 2.214 49 E HA 0.507 4.857 4.350 0.000 0.000 0.274 49 E C 0.763 177.350 176.600 -0.023 0.000 0.977 49 E CA -0.702 55.629 56.400 -0.115 0.000 0.827 49 E CB 1.432 30.903 29.700 -0.381 0.000 1.130 49 E HN 0.386 nan 8.360 nan 0.000 0.394 50 I N 4.155 124.680 120.570 -0.075 0.000 2.297 50 I HA 0.261 4.431 4.170 0.000 0.000 0.291 50 I C -0.121 175.987 176.117 -0.014 0.000 1.033 50 I CA -0.557 60.730 61.300 -0.022 0.000 1.253 50 I CB -0.268 37.723 38.000 -0.015 0.000 1.396 50 I HN 0.316 nan 8.210 nan 0.000 0.476 51 F N 6.139 126.011 119.950 -0.130 0.000 2.664 51 F HA 0.791 5.318 4.527 0.000 0.000 0.329 51 F C -1.371 174.451 175.800 0.037 0.000 1.090 51 F CA -1.482 56.467 58.000 -0.086 0.000 0.978 51 F CB 0.996 39.959 39.000 -0.061 0.000 1.378 51 F HN 0.082 nan 8.300 nan 0.000 0.495 52 L N 2.409 123.658 121.223 0.042 0.000 2.309 52 L HA 0.815 5.155 4.340 0.000 0.000 0.282 52 L C -1.188 175.691 176.870 0.016 0.000 1.036 52 L CA -1.023 53.800 54.840 -0.029 0.000 0.806 52 L CB 1.555 43.666 42.059 0.086 0.000 1.220 52 L HN 0.758 nan 8.230 nan 0.000 0.429 53 L N 1.572 122.746 121.223 -0.082 0.000 2.982 53 L HA 0.175 4.515 4.340 0.000 0.000 0.262 53 L C 0.412 177.281 176.870 -0.002 0.000 0.932 53 L CA -0.188 54.667 54.840 0.025 0.000 1.058 53 L CB 1.194 43.336 42.059 0.137 0.000 1.665 53 L HN 0.610 nan 8.230 nan 0.000 0.499 54 H N 1.830 120.870 119.070 -0.051 0.000 2.299 54 H HA 0.026 4.582 4.556 0.000 0.000 0.302 54 H C -0.400 174.894 175.328 -0.057 0.000 1.078 54 H CA 1.730 57.745 56.048 -0.055 0.000 1.323 54 H CB 0.599 30.330 29.762 -0.053 0.000 1.381 54 H HN 0.693 nan 8.280 nan 0.000 0.498 55 D N 0.089 120.426 120.400 -0.105 0.000 2.383 55 D HA 0.009 4.649 4.640 0.000 0.000 0.248 55 D C 1.010 177.242 176.300 -0.113 0.000 1.170 55 D CA -0.312 53.593 54.000 -0.158 0.000 0.977 55 D CB 0.631 41.390 40.800 -0.068 0.000 1.120 55 D HN 0.181 nan 8.370 nan 0.000 0.481 56 D N -0.454 119.889 120.400 -0.095 0.000 2.178 56 D HA -0.062 4.578 4.640 0.000 0.000 0.201 56 D C 0.059 176.361 176.300 0.002 0.000 0.980 56 D CA 1.085 55.062 54.000 -0.038 0.000 0.842 56 D CB 0.164 40.944 40.800 -0.033 0.000 0.948 56 D HN 0.223 nan 8.370 nan 0.000 0.472 57 N N -0.061 118.630 118.700 -0.015 0.000 2.370 57 N HA 0.223 4.963 4.740 0.000 0.000 0.303 57 N C 0.993 176.473 175.510 -0.049 0.000 1.103 57 N CA -0.358 52.688 53.050 -0.006 0.000 0.848 57 N CB 2.273 40.761 38.487 0.000 0.000 1.235 57 N HN -0.090 nan 8.380 nan 0.000 0.496 58 L N 1.372 122.560 121.223 -0.058 0.000 2.217 58 L HA -0.092 4.248 4.340 0.000 0.000 0.211 58 L C 1.617 178.312 176.870 -0.292 0.000 1.107 58 L CA 0.897 55.661 54.840 -0.127 0.000 0.783 58 L CB -0.134 41.868 42.059 -0.094 0.000 0.919 58 L HN 0.519 nan 8.230 nan 0.000 0.442 59 E N 0.406 120.378 120.200 -0.380 0.000 2.045 59 E HA -0.324 4.026 4.350 0.000 0.000 0.212 59 E C 2.175 178.476 176.600 -0.500 0.000 1.039 59 E CA 1.842 57.870 56.400 -0.620 0.000 0.860 59 E CB -0.284 29.126 29.700 -0.484 0.000 0.776 59 E HN 0.240 nan 8.360 nan 0.000 0.467 60 R N -0.278 119.989 120.500 -0.388 0.000 2.133 60 R HA -0.144 4.196 4.340 0.000 0.000 0.247 60 R C 1.394 177.219 176.300 -0.791 0.000 1.151 60 R CA 1.916 57.753 56.100 -0.438 0.000 0.971 60 R CB -0.200 29.898 30.300 -0.338 0.000 0.866 60 R HN 0.428 nan 8.270 nan 0.000 0.447 61 T N -2.842 111.221 114.554 -0.819 0.000 3.252 61 T HA 0.265 4.615 4.350 0.000 0.000 0.286 61 T C -0.216 174.073 174.700 -0.685 0.000 1.013 61 T CA -0.023 61.265 62.100 -1.354 0.000 0.914 61 T CB 0.425 68.789 68.868 -0.840 0.000 1.131 61 T HN 0.235 nan 8.240 nan 0.000 0.529 62 S N 0.857 116.314 115.700 -0.407 0.000 2.672 62 S HA 0.400 4.870 4.470 0.000 0.000 0.271 62 S C 0.011 174.514 174.600 -0.160 0.000 1.171 62 S CA -0.419 57.709 58.200 -0.119 0.000 0.817 62 S CB 0.754 63.890 63.200 -0.106 0.000 1.150 62 S HN 0.141 nan 8.310 nan 0.000 0.478 63 N N 0.324 118.982 118.700 -0.070 0.000 2.461 63 N HA 0.208 4.948 4.740 0.000 0.000 0.188 63 N C 0.707 176.124 175.510 -0.156 0.000 1.134 63 N CA 0.567 53.569 53.050 -0.081 0.000 0.878 63 N CB -0.611 37.897 38.487 0.035 0.000 0.972 63 N HN 0.831 nan 8.380 nan 0.000 0.456 64 G N -1.047 107.630 108.800 -0.205 0.000 2.537 64 G HA2 0.499 4.459 3.960 0.000 0.000 0.297 64 G HA3 0.499 4.459 3.960 0.000 0.000 0.297 64 G C -1.398 173.238 174.900 -0.440 0.000 1.310 64 G CA -0.735 44.281 45.100 -0.140 0.000 1.027 64 G HN 0.257 nan 8.290 nan 0.000 0.505 65 W N -1.888 119.409 121.300 -0.005 0.000 3.256 65 W HA 0.600 5.260 4.660 0.000 0.000 0.324 65 W C 0.306 176.824 176.519 -0.002 0.000 1.196 65 W CA 0.382 57.724 57.345 -0.005 0.000 1.206 65 W CB 1.855 31.313 29.460 -0.004 0.000 1.385 65 W HN 1.352 nan 8.180 nan 0.000 0.522 66 G N -0.293 108.650 108.800 0.239 0.000 2.661 66 G HA2 -0.012 3.948 3.960 0.000 0.000 0.685 66 G HA3 -0.012 3.948 3.960 0.000 0.000 0.685 66 G C -1.417 173.537 174.900 0.090 0.000 1.298 66 G CA -1.068 44.120 45.100 0.146 0.000 0.855 66 G HN 0.770 nan 8.290 nan 0.000 0.560 67 V N 1.977 121.937 119.914 0.076 0.000 2.403 67 V HA 0.379 4.499 4.120 0.000 0.000 0.265 67 V C 2.003 178.150 176.094 0.089 0.000 1.034 67 V CA 1.257 63.598 62.300 0.069 0.000 1.036 67 V CB 0.133 31.990 31.823 0.056 0.000 1.032 67 V HN 1.955 nan 8.190 nan 0.000 0.478 68 A N 5.202 128.091 122.820 0.115 0.000 1.927 68 A HA -0.162 4.158 4.320 0.000 0.000 0.220 68 A C 2.325 180.030 177.584 0.202 0.000 1.185 68 A CA 2.181 54.321 52.037 0.171 0.000 0.639 68 A CB -0.964 18.224 19.000 0.313 0.000 0.820 68 A HN 0.960 nan 8.150 nan 0.000 0.451 69 G N -0.583 108.343 108.800 0.209 0.000 2.462 69 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 69 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 69 G C 1.273 176.247 174.900 0.124 0.000 1.121 69 G CA 0.915 46.128 45.100 0.188 0.000 0.758 69 G HN 0.733 nan 8.290 nan 0.000 0.559 70 E N -0.391 119.864 120.200 0.092 0.000 2.427 70 E HA 0.116 4.466 4.350 0.000 0.000 0.196 70 E C 0.498 177.134 176.600 0.060 0.000 1.028 70 E CA -0.123 56.317 56.400 0.067 0.000 0.864 70 E CB 0.097 29.828 29.700 0.053 0.000 0.813 70 E HN 0.376 nan 8.360 nan 0.000 0.514 71 L N 1.462 122.723 121.223 0.063 0.000 2.360 71 L HA 0.238 4.578 4.340 0.000 0.000 0.271 71 L C 0.461 177.360 176.870 0.049 0.000 1.057 71 L CA -0.950 53.912 54.840 0.037 0.000 0.803 71 L CB 0.680 42.742 42.059 0.005 0.000 1.207 71 L HN -0.075 nan 8.230 nan 0.000 0.445 72 N N 0.152 118.873 118.700 0.036 0.000 2.445 72 N HA 0.007 4.747 4.740 0.000 0.000 0.264 72 N C 0.520 176.076 175.510 0.077 0.000 1.227 72 N CA -0.388 52.704 53.050 0.070 0.000 0.963 72 N CB 1.180 39.698 38.487 0.052 0.000 1.188 72 N HN 0.755 nan 8.380 nan 0.000 0.491 73 W N 1.446 122.704 121.300 -0.071 0.000 2.355 73 W HA -0.203 4.457 4.660 0.000 0.000 0.309 73 W C 1.313 177.778 176.519 -0.089 0.000 1.206 73 W CA 1.091 58.373 57.345 -0.106 0.000 1.284 73 W CB 0.189 29.612 29.460 -0.063 0.000 1.145 73 W HN 0.598 nan 8.180 nan 0.000 0.502 74 Q N 0.118 119.821 119.800 -0.162 0.000 2.197 74 Q HA -0.262 4.079 4.340 0.000 0.000 0.207 74 Q C 1.381 177.208 176.000 -0.287 0.000 0.984 74 Q CA 2.281 57.932 55.803 -0.253 0.000 0.869 74 Q CB -0.332 28.349 28.738 -0.095 0.000 0.906 74 Q HN 0.398 nan 8.270 nan 0.000 0.426 75 D N -0.399 119.870 120.400 -0.220 0.000 2.289 75 D HA -0.024 4.616 4.640 0.000 0.000 0.207 75 D C 1.487 177.633 176.300 -0.257 0.000 0.966 75 D CA 0.503 54.391 54.000 -0.185 0.000 0.868 75 D CB 0.236 40.978 40.800 -0.097 0.000 0.943 75 D HN 0.130 nan 8.370 nan 0.000 0.514 76 L N 0.178 121.161 121.223 -0.400 0.000 2.209 76 L HA -0.010 4.330 4.340 0.000 0.000 0.207 76 L C 1.631 178.129 176.870 -0.620 0.000 1.094 76 L CA 0.074 54.637 54.840 -0.462 0.000 0.790 76 L CB -0.024 41.740 42.059 -0.490 0.000 0.932 76 L HN 0.124 nan 8.230 nan 0.000 0.447 77 L N 0.416 121.078 121.223 -0.936 0.000 2.357 77 L HA -0.234 4.106 4.340 0.000 0.000 0.220 77 L C 2.254 178.917 176.870 -0.345 0.000 1.123 77 L CA 1.739 56.151 54.840 -0.713 0.000 0.782 77 L CB -0.977 40.683 42.059 -0.665 0.000 0.910 77 L HN 0.339 nan 8.230 nan 0.000 0.442 78 R N -1.940 118.401 120.500 -0.265 0.000 2.334 78 R HA 0.152 4.492 4.340 0.000 0.000 0.212 78 R C 0.394 176.637 176.300 -0.095 0.000 0.897 78 R CA -0.238 55.774 56.100 -0.146 0.000 1.056 78 R CB 0.622 30.852 30.300 -0.115 0.000 1.046 78 R HN 0.045 nan 8.270 nan 0.000 0.513 79 V N 2.303 122.150 119.914 -0.111 0.000 2.637 79 V HA -0.030 4.090 4.120 0.000 0.000 0.296 79 V C 0.206 176.293 176.094 -0.011 0.000 1.046 79 V CA -0.181 62.087 62.300 -0.055 0.000 1.066 79 V CB 1.172 32.956 31.823 -0.064 0.000 0.968 79 V HN 0.058 nan 8.190 nan 0.000 0.483 80 D N 3.944 124.359 120.400 0.026 0.000 2.380 80 D HA 0.387 5.027 4.640 0.000 0.000 0.230 80 D C 0.447 176.822 176.300 0.126 0.000 1.154 80 D CA -0.276 53.767 54.000 0.072 0.000 0.859 80 D CB 1.533 42.381 40.800 0.081 0.000 1.045 80 D HN 0.618 nan 8.370 nan 0.000 0.495 81 A N 2.759 125.670 122.820 0.152 0.000 2.462 81 A HA 0.454 4.774 4.320 0.000 0.000 0.261 81 A C 1.307 179.109 177.584 0.363 0.000 1.323 81 A CA 0.288 52.470 52.037 0.242 0.000 0.913 81 A CB 0.301 19.409 19.000 0.179 0.000 1.028 81 A HN 0.579 nan 8.150 nan 0.000 0.511 82 G N -1.693 107.260 108.800 0.256 0.000 2.759 82 G HA2 0.097 4.057 3.960 0.000 0.000 0.197 82 G HA3 0.097 4.057 3.960 0.000 0.000 0.197 82 G C 1.392 176.287 174.900 -0.008 0.000 1.067 82 G CA 0.939 46.085 45.100 0.078 0.000 0.742 82 G HN 0.336 nan 8.290 nan 0.000 0.651 83 S N 1.182 116.958 115.700 0.127 0.000 2.407 83 S HA -0.160 4.310 4.470 0.000 0.000 0.235 83 S C 1.990 176.639 174.600 0.082 0.000 1.036 83 S CA 1.708 59.972 58.200 0.106 0.000 1.013 83 S CB -0.469 62.804 63.200 0.122 0.000 0.820 83 S HN 0.757 nan 8.310 nan 0.000 0.476 84 W N 0.601 121.945 121.300 0.074 0.000 2.374 84 W HA -0.172 4.488 4.660 0.000 0.000 0.288 84 W C 1.893 178.457 176.519 0.075 0.000 1.218 84 W CA 0.834 58.207 57.345 0.047 0.000 1.245 84 W CB -1.210 28.256 29.460 0.010 0.000 1.126 84 W HN 0.382 nan 8.180 nan 0.000 0.545 85 Y N 2.869 122.491 120.300 -1.130 0.000 2.130 85 Y HA -0.025 4.525 4.550 0.000 0.000 0.287 85 Y C 1.472 177.141 175.900 -0.385 0.000 1.124 85 Y CA 2.793 60.237 58.100 -1.092 0.000 1.118 85 Y CB -0.108 37.526 38.460 -1.376 0.000 0.994 85 Y HN -0.030 nan 8.280 nan 0.000 0.497 86 S N -1.626 114.028 115.700 -0.077 0.000 2.587 86 S HA 0.280 4.750 4.470 0.000 0.000 0.269 86 S C -0.413 174.260 174.600 0.122 0.000 1.154 86 S CA -0.865 57.346 58.200 0.018 0.000 0.824 86 S CB 1.483 64.763 63.200 0.133 0.000 1.118 86 S HN 0.207 nan 8.310 nan 0.000 0.462 87 K N 0.479 120.912 120.400 0.055 0.000 2.504 87 K HA 0.183 4.503 4.320 0.000 0.000 0.195 87 K C 1.694 178.296 176.600 0.004 0.000 1.036 87 K CA 0.852 57.160 56.287 0.034 0.000 0.984 87 K CB -0.282 32.223 32.500 0.008 0.000 0.788 87 K HN 0.654 nan 8.250 nan 0.000 0.488 88 A N 0.300 123.098 122.820 -0.038 0.000 2.169 88 A HA 0.053 4.373 4.320 0.000 0.000 0.212 88 A C 0.563 177.881 177.584 -0.442 0.000 1.153 88 A CA 0.443 52.318 52.037 -0.270 0.000 0.756 88 A CB -0.067 18.678 19.000 -0.424 0.000 0.813 88 A HN 0.181 nan 8.150 nan 0.000 0.471 89 F N -0.460 119.483 119.950 -0.011 0.000 2.798 89 F HA 0.304 4.831 4.527 0.000 0.000 0.333 89 F C 1.372 177.168 175.800 -0.007 0.000 1.324 89 F CA -0.498 57.489 58.000 -0.021 0.000 1.183 89 F CB 0.747 39.713 39.000 -0.057 0.000 1.132 89 F HN 0.057 nan 8.300 nan 0.000 0.521 90 K N 1.261 121.711 120.400 0.083 0.000 2.025 90 K HA -0.024 4.296 4.320 0.000 0.000 0.207 90 K C 2.193 178.837 176.600 0.073 0.000 1.049 90 K CA 1.719 58.047 56.287 0.069 0.000 0.933 90 K CB -0.659 31.857 32.500 0.027 0.000 0.714 90 K HN 0.373 nan 8.250 nan 0.000 0.438 91 G N 0.092 108.927 108.800 0.059 0.000 2.708 91 G HA2 -0.145 3.815 3.960 0.000 0.000 0.210 91 G HA3 -0.145 3.815 3.960 0.000 0.000 0.210 91 G C -0.088 174.855 174.900 0.071 0.000 1.141 91 G CA -0.012 45.120 45.100 0.053 0.000 0.788 91 G HN 0.357 nan 8.290 nan 0.000 0.531 92 E N 1.743 122.008 120.200 0.108 0.000 2.166 92 E HA 0.284 4.634 4.350 0.000 0.000 0.279 92 E C -2.094 174.568 176.600 0.102 0.000 1.095 92 E CA -2.377 54.096 56.400 0.121 0.000 0.888 92 E CB 0.978 30.777 29.700 0.165 0.000 1.041 92 E HN 0.100 nan 8.360 nan 0.000 0.414 93 P HA 0.090 nan 4.420 nan 0.000 0.274 93 P C -0.587 176.792 177.300 0.131 0.000 1.246 93 P CA -0.285 62.864 63.100 0.081 0.000 0.795 93 P CB 0.542 32.288 31.700 0.076 0.000 1.006 94 L N 2.714 124.029 121.223 0.154 0.000 2.418 94 L HA 0.252 4.593 4.340 0.000 0.000 0.274 94 L C -1.742 175.352 176.870 0.374 0.000 1.135 94 L CA -1.516 53.491 54.840 0.278 0.000 0.870 94 L CB -0.231 42.016 42.059 0.315 0.000 1.154 94 L HN 0.241 nan 8.230 nan 0.000 0.462 95 P HA 0.235 nan 4.420 nan 0.000 0.290 95 P C -0.525 176.885 177.300 0.183 0.000 1.276 95 P CA -0.543 62.685 63.100 0.214 0.000 0.808 95 P CB 1.089 32.843 31.700 0.089 0.000 0.966 96 L N 3.360 124.638 121.223 0.093 0.000 2.483 96 L HA -0.008 4.332 4.340 0.000 0.000 0.276 96 L C 2.203 179.052 176.870 -0.035 0.000 1.213 96 L CA -0.481 54.311 54.840 -0.080 0.000 0.843 96 L CB 0.065 42.030 42.059 -0.157 0.000 1.107 96 L HN 0.330 nan 8.230 nan 0.000 0.487 97 L N 2.421 123.631 121.223 -0.022 0.000 2.081 97 L HA -0.260 4.080 4.340 0.000 0.000 0.212 97 L C 2.607 179.482 176.870 0.008 0.000 1.080 97 L CA 2.281 57.149 54.840 0.046 0.000 0.754 97 L CB -0.436 41.702 42.059 0.131 0.000 0.893 97 L HN 0.923 nan 8.230 nan 0.000 0.433 98 S N -1.731 113.946 115.700 -0.039 0.000 2.382 98 S HA -0.262 4.208 4.470 0.000 0.000 0.228 98 S C 1.856 176.387 174.600 -0.114 0.000 1.027 98 S CA 1.266 59.413 58.200 -0.088 0.000 0.991 98 S CB -0.638 62.518 63.200 -0.073 0.000 0.823 98 S HN 0.664 nan 8.310 nan 0.000 0.469 99 Q N 0.655 120.411 119.800 -0.075 0.000 2.079 99 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 99 Q C 2.406 178.348 176.000 -0.097 0.000 0.974 99 Q CA 1.464 57.228 55.803 -0.066 0.000 0.840 99 Q CB -0.472 28.258 28.738 -0.015 0.000 0.898 99 Q HN 0.470 nan 8.270 nan 0.000 0.430 100 V N 1.108 120.951 119.914 -0.118 0.000 2.332 100 V HA -0.302 3.818 4.120 0.000 0.000 0.248 100 V C 2.267 178.274 176.094 -0.145 0.000 1.055 100 V CA 1.855 64.049 62.300 -0.176 0.000 1.038 100 V CB -0.969 30.627 31.823 -0.378 0.000 0.651 100 V HN 0.419 nan 8.190 nan 0.000 0.450 101 A N -0.231 122.433 122.820 -0.260 0.000 1.940 101 A HA -0.264 4.056 4.320 0.000 0.000 0.219 101 A C 2.186 179.520 177.584 -0.418 0.000 1.176 101 A CA 2.104 53.740 52.037 -0.669 0.000 0.631 101 A CB -0.457 17.873 19.000 -1.116 0.000 0.814 101 A HN 0.563 nan 8.150 nan 0.000 0.446 102 E N -0.116 119.924 120.200 -0.266 0.000 2.072 102 E HA -0.114 4.236 4.350 0.000 0.000 0.190 102 E C 2.200 178.713 176.600 -0.146 0.000 0.982 102 E CA 1.010 57.295 56.400 -0.193 0.000 0.803 102 E CB -0.163 29.452 29.700 -0.142 0.000 0.755 102 E HN 0.376 nan 8.360 nan 0.000 0.453 103 R N -0.209 120.229 120.500 -0.103 0.000 2.092 103 R HA -0.048 4.292 4.340 0.000 0.000 0.231 103 R C 2.462 178.772 176.300 0.017 0.000 1.119 103 R CA 1.104 57.169 56.100 -0.058 0.000 0.970 103 R CB -1.154 29.172 30.300 0.043 0.000 0.864 103 R HN 0.337 nan 8.270 nan 0.000 0.440 104 C N 0.087 119.410 119.300 0.039 0.000 2.413 104 C HA -0.082 4.378 4.460 0.000 0.000 0.277 104 C C 2.821 177.844 174.990 0.055 0.000 1.265 104 C CA 0.652 59.744 59.018 0.124 0.000 1.752 104 C CB -0.845 27.032 27.740 0.227 0.000 1.998 104 C HN 0.482 nan 8.230 nan 0.000 0.489 105 R N 0.955 121.419 120.500 -0.059 0.000 2.066 105 R HA -0.125 4.215 4.340 0.000 0.000 0.232 105 R C 2.087 178.347 176.300 -0.067 0.000 1.131 105 R CA 1.588 57.645 56.100 -0.071 0.000 0.955 105 R CB -0.305 29.920 30.300 -0.126 0.000 0.851 105 R HN 0.566 nan 8.270 nan 0.000 0.432 106 E N -0.924 119.192 120.200 -0.139 0.000 2.118 106 E HA -0.211 4.139 4.350 0.000 0.000 0.195 106 E C 1.386 177.863 176.600 -0.204 0.000 0.992 106 E CA 1.641 57.907 56.400 -0.223 0.000 0.804 106 E CB -0.001 29.455 29.700 -0.408 0.000 0.741 106 E HN 0.612 nan 8.360 nan 0.000 0.458 107 H N -1.159 117.922 119.070 0.019 0.000 2.551 107 H HA 0.252 4.808 4.556 0.000 0.000 0.271 107 H C 0.666 176.022 175.328 0.046 0.000 0.984 107 H CA -0.228 55.840 56.048 0.034 0.000 1.164 107 H CB 0.935 30.726 29.762 0.049 0.000 1.437 107 H HN 0.228 nan 8.280 nan 0.000 0.550 112 N N 3.171 121.648 118.700 -0.371 0.000 2.511 112 N HA 0.484 5.224 4.740 0.000 0.000 0.249 112 N C -0.912 174.163 175.510 -0.725 0.000 0.971 112 N CA -0.522 52.244 53.050 -0.473 0.000 0.938 112 N CB 0.457 38.762 38.487 -0.304 0.000 1.131 112 N HN 0.584 nan 8.380 nan 0.000 0.505 113 I N 2.701 122.838 120.570 -0.722 0.000 2.294 113 I HA 0.051 4.221 4.170 0.000 0.000 0.295 113 I C 0.674 176.525 176.117 -0.444 0.000 1.098 113 I CA -0.252 60.602 61.300 -0.743 0.000 1.277 113 I CB 0.467 38.156 38.000 -0.519 0.000 1.434 113 I HN 0.499 nan 8.210 nan 0.000 0.498 114 E N 7.539 127.510 120.200 -0.382 0.000 2.166 114 E HA 0.176 4.526 4.350 0.000 0.000 0.279 114 E C -0.304 176.201 176.600 -0.158 0.000 1.095 114 E CA -0.585 55.677 56.400 -0.231 0.000 0.888 114 E CB 0.609 30.223 29.700 -0.143 0.000 1.041 114 E HN 0.512 nan 8.360 nan 0.000 0.414 115 I N 5.751 126.233 120.570 -0.148 0.000 2.483 115 I HA 0.010 4.180 4.170 0.000 0.000 0.291 115 I C 0.714 176.791 176.117 -0.067 0.000 1.112 115 I CA 0.319 61.558 61.300 -0.103 0.000 1.350 115 I CB 0.130 38.072 38.000 -0.098 0.000 1.419 115 I HN 0.168 nan 8.210 nan 0.000 0.523 116 K N 8.875 129.235 120.400 -0.066 0.000 2.533 116 K HA 0.411 4.731 4.320 0.000 0.000 0.207 116 K C -2.625 173.916 176.600 -0.097 0.000 1.052 116 K CA -1.936 54.313 56.287 -0.062 0.000 1.030 116 K CB 1.016 33.482 32.500 -0.055 0.000 1.522 116 K HN 0.154 nan 8.250 nan 0.000 0.543 117 P HA 0.116 nan 4.420 nan 0.000 0.274 117 P C -0.530 176.729 177.300 -0.068 0.000 1.231 117 P CA -0.221 62.838 63.100 -0.068 0.000 0.790 117 P CB 0.472 32.146 31.700 -0.043 0.000 0.951 118 T N 2.009 116.533 114.554 -0.049 0.000 2.871 118 T HA 0.042 4.392 4.350 0.000 0.000 0.296 118 T C 0.309 174.994 174.700 -0.025 0.000 0.998 118 T CA 0.375 62.459 62.100 -0.028 0.000 1.162 118 T CB -0.854 68.020 68.868 0.010 0.000 0.947 118 T HN 0.351 nan 8.240 nan 0.000 0.536 119 T N 3.781 118.316 114.554 -0.032 0.000 2.830 119 T HA 0.242 4.592 4.350 0.000 0.000 0.282 119 T C 1.603 176.296 174.700 -0.013 0.000 1.024 119 T CA 1.207 63.292 62.100 -0.026 0.000 1.144 119 T CB -0.112 68.741 68.868 -0.025 0.000 1.035 119 T HN 1.043 nan 8.240 nan 0.000 0.507 120 G N 2.746 111.540 108.800 -0.012 0.000 2.176 120 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 120 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 120 G C 0.640 175.538 174.900 -0.003 0.000 0.979 120 G CA 0.547 45.644 45.100 -0.005 0.000 0.641 120 G HN 1.255 nan 8.290 nan 0.000 0.530 121 T N -2.037 112.514 114.554 -0.005 0.000 3.275 121 T HA 0.577 4.927 4.350 0.000 0.000 0.265 121 T C 1.820 176.515 174.700 -0.009 0.000 0.978 121 T CA 0.803 62.901 62.100 -0.002 0.000 0.923 121 T CB 0.714 69.585 68.868 0.005 0.000 1.126 121 T HN 0.989 nan 8.240 nan 0.000 0.538 122 G N 2.749 111.543 108.800 -0.011 0.000 2.414 122 G HA2 0.008 3.968 3.960 0.000 0.000 0.215 122 G HA3 0.008 3.968 3.960 0.000 0.000 0.215 122 G C -0.745 174.146 174.900 -0.015 0.000 1.188 122 G CA 0.404 45.495 45.100 -0.015 0.000 0.783 122 G HN 0.452 nan 8.290 nan 0.000 0.537 123 P HA -0.071 nan 4.420 nan 0.000 0.215 123 P C 2.049 179.344 177.300 -0.009 0.000 1.157 123 P CA 0.521 63.615 63.100 -0.010 0.000 0.868 123 P CB -0.106 31.590 31.700 -0.007 0.000 0.788 124 L N -0.779 120.442 121.223 -0.005 0.000 2.017 124 L HA -0.138 4.202 4.340 0.000 0.000 0.208 124 L C 2.042 178.909 176.870 -0.005 0.000 1.073 124 L CA 2.261 57.100 54.840 -0.001 0.000 0.745 124 L CB -1.659 40.404 42.059 0.006 0.000 0.894 124 L HN -0.047 nan 8.230 nan 0.000 0.432 125 T N -0.740 113.808 114.554 -0.011 0.000 2.746 125 T HA -0.095 4.255 4.350 0.000 0.000 0.267 125 T C 1.674 176.358 174.700 -0.027 0.000 1.039 125 T CA 1.232 63.319 62.100 -0.020 0.000 1.142 125 T CB -0.889 67.960 68.868 -0.031 0.000 0.866 125 T HN 0.579 nan 8.240 nan 0.000 0.444 126 G N 1.568 110.351 108.800 -0.029 0.000 2.422 126 G HA2 -0.097 3.863 3.960 0.000 0.000 0.218 126 G HA3 -0.097 3.863 3.960 0.000 0.000 0.218 126 G C 0.768 175.652 174.900 -0.026 0.000 1.140 126 G CA 0.354 45.433 45.100 -0.035 0.000 0.775 126 G HN 0.501 nan 8.290 nan 0.000 0.545 130 A N 0.388 123.200 122.820 -0.012 0.000 1.854 130 A HA -0.027 4.293 4.320 0.000 0.000 0.214 130 A C 1.905 179.499 177.584 0.016 0.000 1.192 130 A CA 1.993 54.023 52.037 -0.012 0.000 0.611 130 A CB -0.443 18.545 19.000 -0.020 0.000 0.832 130 A HN 0.326 nan 8.150 nan 0.000 0.442 131 L N -0.088 121.146 121.223 0.019 0.000 1.997 131 L HA -0.230 4.110 4.340 0.000 0.000 0.216 131 L C 3.002 179.903 176.870 0.052 0.000 1.074 131 L CA 2.197 57.055 54.840 0.030 0.000 0.763 131 L CB -1.508 40.563 42.059 0.021 0.000 0.890 131 L HN 0.445 nan 8.230 nan 0.000 0.434 132 A N -1.069 121.786 122.820 0.057 0.000 1.933 132 A HA -0.108 4.212 4.320 0.000 0.000 0.218 132 A C 2.484 180.169 177.584 0.168 0.000 1.175 132 A CA 1.791 53.880 52.037 0.088 0.000 0.628 132 A CB -0.783 18.263 19.000 0.076 0.000 0.814 132 A HN 0.422 nan 8.150 nan 0.000 0.444 133 A N -0.180 122.744 122.820 0.175 0.000 1.877 133 A HA -0.193 4.127 4.320 0.000 0.000 0.216 133 A C 2.230 179.976 177.584 0.270 0.000 1.186 133 A CA 1.817 54.012 52.037 0.263 0.000 0.620 133 A CB -0.573 18.438 19.000 0.019 0.000 0.822 133 A HN 0.567 nan 8.150 nan 0.000 0.443 134 R N -0.703 119.883 120.500 0.142 0.000 2.112 134 R HA -0.250 4.090 4.340 0.000 0.000 0.242 134 R C 2.488 178.871 176.300 0.138 0.000 1.137 134 R CA 2.205 58.378 56.100 0.121 0.000 0.944 134 R CB -0.333 30.009 30.300 0.070 0.000 0.857 134 R HN 0.722 nan 8.270 nan 0.000 0.435 135 Q N 0.116 119.986 119.800 0.118 0.000 2.096 135 Q HA -0.100 4.240 4.340 0.000 0.000 0.197 135 Q C 2.272 178.318 176.000 0.077 0.000 0.964 135 Q CA 1.164 57.014 55.803 0.080 0.000 0.838 135 Q CB 0.081 28.849 28.738 0.050 0.000 0.906 135 Q HN 0.441 nan 8.270 nan 0.000 0.444 136 L N -0.778 120.516 121.223 0.119 0.000 2.093 136 L HA -0.113 4.227 4.340 0.000 0.000 0.208 136 L C 1.874 178.683 176.870 -0.102 0.000 1.085 136 L CA 0.745 55.583 54.840 -0.004 0.000 0.755 136 L CB -0.316 41.740 42.059 -0.005 0.000 0.904 136 L HN 0.390 nan 8.230 nan 0.000 0.435 137 W N 0.974 122.291 121.300 0.029 0.000 3.438 137 W HA 0.290 4.950 4.660 0.000 0.000 0.322 137 W C 0.883 177.416 176.519 0.024 0.000 1.261 137 W CA -0.575 56.790 57.345 0.034 0.000 1.788 137 W CB -0.281 29.207 29.460 0.047 0.000 1.065 137 W HN 0.037 nan 8.180 nan 0.000 0.715 138 A N 0.892 123.788 122.820 0.128 0.000 2.561 138 A HA 0.371 4.691 4.320 0.000 0.000 0.234 138 A C 1.133 178.749 177.584 0.053 0.000 1.055 138 A CA 1.086 53.172 52.037 0.081 0.000 0.756 138 A CB -0.350 18.675 19.000 0.042 0.000 0.986 138 A HN 0.544 nan 8.150 nan 0.000 0.505 142 P HA 0.192 nan 4.420 nan 0.000 0.264 142 P C -2.403 174.900 177.300 0.006 0.000 1.183 142 P CA -0.795 62.348 63.100 0.071 0.000 0.763 142 P CB -0.181 31.555 31.700 0.060 0.000 0.807 143 P HA 0.054 nan 4.420 nan 0.000 0.271 143 P C -0.664 176.442 177.300 -0.323 0.000 1.216 143 P CA -0.305 62.493 63.100 -0.504 0.000 0.776 143 P CB 0.566 31.616 31.700 -1.083 0.000 0.881 144 L N 4.269 125.235 121.223 -0.427 0.000 2.325 144 L HA 0.188 4.528 4.340 0.000 0.000 0.284 144 L C -0.587 176.078 176.870 -0.341 0.000 1.089 144 L CA -0.352 54.241 54.840 -0.411 0.000 0.836 144 L CB -0.662 40.977 42.059 -0.700 0.000 1.184 144 L HN 0.149 nan 8.230 nan 0.000 0.444 145 L N 5.267 126.340 121.223 -0.250 0.000 2.278 145 L HA 0.447 4.787 4.340 0.000 0.000 0.287 145 L C 0.420 177.136 176.870 -0.256 0.000 1.072 145 L CA 0.461 55.154 54.840 -0.245 0.000 0.819 145 L CB 0.679 42.631 42.059 -0.179 0.000 1.176 145 L HN 0.838 nan 8.230 nan 0.000 0.435 146 S N 1.552 117.065 115.700 -0.312 0.000 2.677 146 S HA 0.935 5.405 4.470 0.000 0.000 0.304 146 S C -0.411 174.004 174.600 -0.308 0.000 1.108 146 S CA -0.779 57.183 58.200 -0.396 0.000 0.944 146 S CB 2.182 65.006 63.200 -0.627 0.000 1.127 146 S HN 0.485 nan 8.310 nan 0.000 0.511 147 S N -0.581 114.923 115.700 -0.327 0.000 2.578 147 S HA 0.456 4.926 4.470 0.000 0.000 0.285 147 S C -0.607 173.850 174.600 -0.239 0.000 1.126 147 S CA -0.704 57.365 58.200 -0.218 0.000 0.878 147 S CB 0.292 63.422 63.200 -0.117 0.000 1.091 147 S HN 0.580 nan 8.310 nan 0.000 0.450 148 F N 1.901 121.797 119.950 -0.090 0.000 2.365 148 F HA 0.144 4.672 4.527 0.000 0.000 0.300 148 F C 1.425 177.195 175.800 -0.050 0.000 1.090 148 F CA 0.797 58.765 58.000 -0.054 0.000 1.408 148 F CB 0.214 39.191 39.000 -0.037 0.000 1.060 148 F HN 0.439 nan 8.300 nan 0.000 0.534 149 E N 0.675 120.940 120.200 0.109 0.000 2.130 149 E HA 0.173 4.523 4.350 0.000 0.000 0.284 149 E C 1.239 177.841 176.600 0.002 0.000 1.018 149 E CA -0.080 56.349 56.400 0.048 0.000 0.817 149 E CB 1.280 30.995 29.700 0.025 0.000 1.078 149 E HN 0.270 nan 8.360 nan 0.000 0.396 150 I N 1.906 122.477 120.570 0.002 0.000 2.226 150 I HA -0.284 3.887 4.170 0.000 0.000 0.245 150 I C 1.591 177.696 176.117 -0.019 0.000 1.100 150 I CA 0.800 62.091 61.300 -0.015 0.000 1.374 150 I CB -0.016 37.978 38.000 -0.011 0.000 1.057 150 I HN 0.415 nan 8.210 nan 0.000 0.413 151 D N 1.106 121.499 120.400 -0.013 0.000 2.600 151 D HA -0.355 4.285 4.640 0.000 0.000 0.194 151 D C 2.092 178.379 176.300 -0.021 0.000 1.040 151 D CA 2.490 56.482 54.000 -0.014 0.000 0.871 151 D CB -0.201 40.593 40.800 -0.011 0.000 0.973 151 D HN 0.474 nan 8.370 nan 0.000 0.470 152 A N 0.127 122.931 122.820 -0.026 0.000 1.898 152 A HA -0.013 4.307 4.320 0.000 0.000 0.214 152 A C 2.589 180.147 177.584 -0.044 0.000 1.183 152 A CA 0.566 52.583 52.037 -0.034 0.000 0.622 152 A CB -0.626 18.351 19.000 -0.039 0.000 0.824 152 A HN 0.225 nan 8.150 nan 0.000 0.444 153 L N -0.399 120.794 121.223 -0.050 0.000 2.012 153 L HA -0.249 4.091 4.340 0.000 0.000 0.210 153 L C 2.633 179.478 176.870 -0.041 0.000 1.073 153 L CA 1.850 56.656 54.840 -0.057 0.000 0.748 153 L CB -0.635 41.385 42.059 -0.066 0.000 0.891 153 L HN 0.494 nan 8.230 nan 0.000 0.431 154 E N -0.056 120.125 120.200 -0.032 0.000 2.058 154 E HA -0.246 4.104 4.350 0.000 0.000 0.194 154 E C 2.277 178.864 176.600 -0.022 0.000 0.997 154 E CA 1.239 57.625 56.400 -0.025 0.000 0.801 154 E CB -0.198 29.490 29.700 -0.020 0.000 0.746 154 E HN 0.519 nan 8.360 nan 0.000 0.450 155 A N 1.421 124.228 122.820 -0.022 0.000 1.902 155 A HA -0.126 4.194 4.320 0.000 0.000 0.217 155 A C 2.384 179.956 177.584 -0.020 0.000 1.181 155 A CA 1.722 53.748 52.037 -0.019 0.000 0.623 155 A CB -0.622 18.367 19.000 -0.018 0.000 0.818 155 A HN 0.300 nan 8.150 nan 0.000 0.443 156 A N -0.965 121.838 122.820 -0.029 0.000 1.930 156 A HA -0.202 4.118 4.320 0.000 0.000 0.217 156 A C 2.184 179.753 177.584 -0.024 0.000 1.175 156 A CA 1.745 53.763 52.037 -0.032 0.000 0.627 156 A CB -0.565 18.405 19.000 -0.049 0.000 0.815 156 A HN 0.658 nan 8.150 nan 0.000 0.443 157 Q N -1.093 118.693 119.800 -0.023 0.000 2.061 157 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 157 Q C 2.178 178.172 176.000 -0.010 0.000 0.984 157 Q CA 1.698 57.491 55.803 -0.016 0.000 0.846 157 Q CB -0.118 28.610 28.738 -0.017 0.000 0.902 157 Q HN 0.604 nan 8.270 nan 0.000 0.421 158 Q N -0.559 119.235 119.800 -0.010 0.000 2.119 158 Q HA -0.073 4.268 4.340 0.000 0.000 0.201 158 Q C 1.828 177.827 176.000 -0.003 0.000 0.972 158 Q CA 1.441 57.240 55.803 -0.006 0.000 0.847 158 Q CB -0.262 28.473 28.738 -0.006 0.000 0.903 158 Q HN 0.461 nan 8.270 nan 0.000 0.433 159 A N 0.155 122.973 122.820 -0.004 0.000 1.930 159 A HA 0.304 4.624 4.320 0.000 0.000 0.215 159 A C 1.121 178.706 177.584 0.003 0.000 1.176 159 A CA 1.157 53.194 52.037 -0.001 0.000 0.632 159 A CB 0.163 19.162 19.000 -0.002 0.000 0.819 159 A HN 0.200 nan 8.150 nan 0.000 0.445 160 A N -0.909 121.911 122.820 0.000 0.000 3.300 160 A HA 0.598 4.918 4.320 0.000 0.000 0.300 160 A C -2.070 175.515 177.584 0.003 0.000 1.099 160 A CA -0.763 51.277 52.037 0.005 0.000 0.846 160 A CB 0.377 19.380 19.000 0.006 0.000 1.255 160 A HN 0.081 nan 8.150 nan 0.000 0.519 161 P HA -0.187 nan 4.420 nan 0.000 0.218 161 P C 1.429 178.736 177.300 0.012 0.000 1.148 161 P CA 1.494 64.598 63.100 0.006 0.000 0.822 161 P CB 0.324 32.028 31.700 0.008 0.000 0.784 162 E N -0.451 119.759 120.200 0.017 0.000 2.482 162 E HA -0.073 4.277 4.350 0.000 0.000 0.196 162 E C 0.174 176.790 176.600 0.027 0.000 1.047 162 E CA 0.515 56.930 56.400 0.024 0.000 0.869 162 E CB -0.659 29.057 29.700 0.026 0.000 0.836 162 E HN 0.154 nan 8.360 nan 0.000 0.520 163 L N 4.024 125.256 121.223 0.015 0.000 2.319 163 L HA 0.291 4.631 4.340 0.000 0.000 0.280 163 L C -2.086 174.789 176.870 0.009 0.000 1.099 163 L CA -2.345 52.498 54.840 0.004 0.000 0.828 163 L CB 0.751 42.795 42.059 -0.025 0.000 1.150 163 L HN -0.062 nan 8.230 nan 0.000 0.442 164 P HA 0.203 nan 4.420 nan 0.000 0.272 164 P C -0.838 176.474 177.300 0.020 0.000 1.223 164 P CA -0.318 62.824 63.100 0.070 0.000 0.784 164 P CB 0.743 32.544 31.700 0.167 0.000 0.923 165 R N 0.558 121.077 120.500 0.031 0.000 2.686 165 R HA 0.705 5.045 4.340 0.000 0.000 0.286 165 R C -0.070 176.223 176.300 -0.013 0.000 0.969 165 R CA -0.761 55.322 56.100 -0.029 0.000 0.898 165 R CB 2.460 32.734 30.300 -0.042 0.000 1.183 165 R HN 0.593 nan 8.270 nan 0.000 0.456 166 G N 1.833 110.556 108.800 -0.129 0.000 2.513 166 G HA2 0.483 4.443 3.960 0.000 0.000 0.317 166 G HA3 0.483 4.443 3.960 0.000 0.000 0.317 166 G C -1.546 173.137 174.900 -0.362 0.000 1.277 166 G CA -0.593 44.378 45.100 -0.215 0.000 0.955 166 G HN 0.355 nan 8.290 nan 0.000 0.484 167 L N 2.515 123.614 121.223 -0.207 0.000 2.290 167 L HA 0.476 4.816 4.340 0.000 0.000 0.284 167 L C -0.446 176.263 176.870 -0.269 0.000 1.078 167 L CA -0.796 53.924 54.840 -0.201 0.000 0.815 167 L CB 0.928 42.935 42.059 -0.086 0.000 1.162 167 L HN 0.222 nan 8.230 nan 0.000 0.435 168 L N 6.677 127.645 121.223 -0.425 0.000 2.305 168 L HA 0.432 4.772 4.340 0.000 0.000 0.281 168 L C -0.430 176.230 176.870 -0.350 0.000 1.085 168 L CA 0.089 54.555 54.840 -0.623 0.000 0.813 168 L CB 0.991 42.136 42.059 -1.524 0.000 1.157 168 L HN 0.604 nan 8.230 nan 0.000 0.436 169 L N 3.278 124.478 121.223 -0.039 0.000 2.439 169 L HA 0.295 4.635 4.340 0.000 0.000 0.270 169 L C 0.319 177.460 176.870 0.450 0.000 0.972 169 L CA -0.410 54.562 54.840 0.220 0.000 0.836 169 L CB 2.283 44.396 42.059 0.090 0.000 1.255 169 L HN 0.473 nan 8.230 nan 0.000 0.404 170 D N 0.702 121.450 120.400 0.580 0.000 2.271 170 D HA 0.021 4.661 4.640 0.000 0.000 0.206 170 D C 0.063 176.493 176.300 0.218 0.000 0.967 170 D CA 0.948 55.196 54.000 0.413 0.000 0.867 170 D CB 0.773 41.747 40.800 0.290 0.000 0.960 170 D HN 0.339 nan 8.370 nan 0.000 0.509 171 E N -0.221 120.097 120.200 0.197 0.000 2.266 171 E HA 0.081 4.431 4.350 0.000 0.000 0.268 171 E C -0.767 175.959 176.600 0.211 0.000 0.879 171 E CA -0.772 55.734 56.400 0.176 0.000 0.762 171 E CB 1.011 30.791 29.700 0.132 0.000 1.199 171 E HN 0.181 nan 8.360 nan 0.000 0.422 172 W N 3.170 124.486 121.300 0.026 0.000 2.226 172 W HA -0.010 4.650 4.660 0.000 0.000 0.352 172 W C -0.226 176.336 176.519 0.071 0.000 1.277 172 W CA 0.716 58.075 57.345 0.022 0.000 1.305 172 W CB 0.593 30.047 29.460 -0.010 0.000 1.193 172 W HN 0.473 nan 8.180 nan 0.000 0.596 173 R N 2.833 123.049 120.500 -0.472 0.000 2.651 173 R HA 0.127 4.467 4.340 0.000 0.000 0.278 173 R C 0.443 176.654 176.300 -0.148 0.000 1.010 173 R CA -0.963 55.030 56.100 -0.178 0.000 0.896 173 R CB 1.293 31.523 30.300 -0.117 0.000 1.211 173 R HN 0.248 nan 8.270 nan 0.000 0.456 174 D N 1.449 121.890 120.400 0.070 0.000 2.248 174 D HA -0.226 4.414 4.640 0.000 0.000 0.191 174 D C 0.719 177.017 176.300 -0.004 0.000 1.013 174 D CA 2.147 56.209 54.000 0.103 0.000 0.883 174 D CB 0.052 40.886 40.800 0.057 0.000 0.915 174 D HN 0.720 nan 8.370 nan 0.000 0.448 175 D N -0.640 119.714 120.400 -0.078 0.000 2.559 175 D HA -0.036 4.604 4.640 0.000 0.000 0.234 175 D C 1.766 177.937 176.300 -0.215 0.000 1.226 175 D CA -0.460 53.439 54.000 -0.168 0.000 0.830 175 D CB -1.237 39.499 40.800 -0.105 0.000 1.028 175 D HN 0.500 nan 8.370 nan 0.000 0.492 176 W N 1.162 122.298 121.300 -0.273 0.000 2.338 176 W HA -0.109 4.551 4.660 0.000 0.000 0.304 176 W C 1.482 177.892 176.519 -0.182 0.000 1.212 176 W CA 0.342 57.493 57.345 -0.323 0.000 1.264 176 W CB -0.852 28.243 29.460 -0.607 0.000 1.142 176 W HN 0.039 nan 8.180 nan 0.000 0.512 177 R N 1.167 121.062 120.500 -1.010 0.000 2.093 177 R HA -0.077 4.263 4.340 0.000 0.000 0.224 177 R C 2.195 178.259 176.300 -0.394 0.000 1.101 177 R CA 1.521 57.116 56.100 -0.842 0.000 0.979 177 R CB -0.178 29.317 30.300 -1.341 0.000 0.877 177 R HN 0.218 nan 8.270 nan 0.000 0.441 178 E N 0.472 120.458 120.200 -0.357 0.000 2.077 178 E HA -0.214 4.136 4.350 0.000 0.000 0.193 178 E C 1.831 178.351 176.600 -0.135 0.000 0.989 178 E CA 1.046 57.323 56.400 -0.204 0.000 0.800 178 E CB -0.059 29.538 29.700 -0.173 0.000 0.746 178 E HN 0.093 nan 8.360 nan 0.000 0.452 179 L N 0.920 122.070 121.223 -0.123 0.000 2.027 179 L HA -0.143 4.197 4.340 0.000 0.000 0.206 179 L C 2.491 179.334 176.870 -0.045 0.000 1.074 179 L CA 2.336 57.135 54.840 -0.069 0.000 0.745 179 L CB -1.056 40.971 42.059 -0.054 0.000 0.898 179 L HN 0.257 nan 8.230 nan 0.000 0.433 180 T N -3.152 111.386 114.554 -0.025 0.000 2.821 180 T HA -0.080 4.270 4.350 0.000 0.000 0.267 180 T C 1.927 176.620 174.700 -0.011 0.000 1.046 180 T CA 0.961 63.065 62.100 0.006 0.000 1.139 180 T CB -0.810 68.102 68.868 0.073 0.000 0.871 180 T HN 0.311 nan 8.240 nan 0.000 0.454 181 A N 2.351 125.147 122.820 -0.040 0.000 1.865 181 A HA -0.116 4.204 4.320 0.000 0.000 0.217 181 A C 2.519 180.083 177.584 -0.033 0.000 1.191 181 A CA 1.978 53.990 52.037 -0.042 0.000 0.623 181 A CB -0.882 18.075 19.000 -0.071 0.000 0.826 181 A HN 0.535 nan 8.150 nan 0.000 0.444 182 R N -1.208 119.267 120.500 -0.042 0.000 2.115 182 R HA -0.057 4.283 4.340 0.000 0.000 0.230 182 R C 1.247 177.532 176.300 -0.026 0.000 1.111 182 R CA 1.161 57.240 56.100 -0.035 0.000 0.976 182 R CB -0.184 30.092 30.300 -0.041 0.000 0.870 182 R HN 0.379 nan 8.270 nan 0.000 0.445 183 L N 0.152 121.361 121.223 -0.024 0.000 2.558 183 L HA 0.255 4.595 4.340 0.000 0.000 0.225 183 L C 0.925 177.788 176.870 -0.011 0.000 1.128 183 L CA 1.288 56.115 54.840 -0.021 0.000 0.868 183 L CB -0.451 41.592 42.059 -0.027 0.000 1.006 183 L HN 0.458 nan 8.230 nan 0.000 0.454 184 G N 0.045 108.841 108.800 -0.006 0.000 2.350 184 G HA2 -0.296 3.664 3.960 0.000 0.000 0.298 184 G HA3 -0.296 3.664 3.960 0.000 0.000 0.298 184 G C 0.361 175.273 174.900 0.019 0.000 1.037 184 G CA 0.299 45.403 45.100 0.007 0.000 1.074 184 G HN 0.340 nan 8.290 nan 0.000 0.511 185 C N -0.009 119.304 119.300 0.021 0.000 2.527 185 C HA 0.425 4.885 4.460 0.000 0.000 0.396 185 C C 2.340 177.368 174.990 0.064 0.000 1.289 185 C CA -0.173 58.867 59.018 0.037 0.000 2.047 185 C CB 0.817 28.574 27.740 0.029 0.000 2.568 185 C HN 0.921 nan 8.230 nan 0.000 0.573 186 V N 1.979 121.957 119.914 0.106 0.000 2.667 186 V HA 0.069 4.189 4.120 0.000 0.000 0.252 186 V C 0.838 176.965 176.094 0.056 0.000 1.065 186 V CA 1.428 63.805 62.300 0.129 0.000 1.083 186 V CB -1.055 30.940 31.823 0.285 0.000 0.692 186 V HN 0.897 nan 8.190 nan 0.000 0.468 187 S N -0.899 114.860 115.700 0.099 0.000 2.618 187 S HA 0.780 5.250 4.470 0.000 0.000 0.277 187 S C -1.067 173.628 174.600 0.159 0.000 1.138 187 S CA -0.666 57.575 58.200 0.068 0.000 0.844 187 S CB 2.671 65.973 63.200 0.171 0.000 1.127 187 S HN 0.320 nan 8.310 nan 0.000 0.474 188 I N 1.027 121.690 120.570 0.154 0.000 2.582 188 I HA 0.483 4.653 4.170 0.000 0.000 0.292 188 I C -1.420 174.838 176.117 0.235 0.000 1.066 188 I CA -0.647 60.762 61.300 0.182 0.000 1.053 188 I CB 1.627 39.657 38.000 0.050 0.000 1.241 188 I HN 0.846 nan 8.210 nan 0.000 0.421 189 H N 7.690 126.738 119.070 -0.035 0.000 2.646 189 H HA 0.490 5.046 4.556 0.000 0.000 0.328 189 H C -1.231 174.146 175.328 0.082 0.000 0.998 189 H CA -0.790 55.268 56.048 0.017 0.000 1.225 189 H CB 1.737 31.486 29.762 -0.022 0.000 1.457 189 H HN 0.327 nan 8.280 nan 0.000 0.505 190 L N 2.328 123.636 121.223 0.142 0.000 2.354 190 L HA 0.215 4.555 4.340 0.000 0.000 0.269 190 L C 0.594 177.230 176.870 -0.391 0.000 1.005 190 L CA -0.981 53.872 54.840 0.021 0.000 0.819 190 L CB 1.778 43.855 42.059 0.030 0.000 1.311 190 L HN 0.589 nan 8.230 nan 0.000 0.423 191 N N 1.128 119.494 118.700 -0.556 0.000 2.365 191 N HA -0.116 4.624 4.740 0.000 0.000 0.265 191 N C 1.079 176.394 175.510 -0.326 0.000 1.288 191 N CA 0.381 53.006 53.050 -0.709 0.000 0.869 191 N CB 0.614 38.939 38.487 -0.270 0.000 1.071 191 N HN 0.743 nan 8.380 nan 0.000 0.480 192 H N 3.093 121.976 119.070 -0.311 0.000 2.457 192 H HA 0.009 4.565 4.556 0.000 0.000 0.297 192 H C 1.058 176.399 175.328 0.021 0.000 1.092 192 H CA 1.113 57.100 56.048 -0.102 0.000 1.309 192 H CB 0.317 30.040 29.762 -0.064 0.000 1.382 192 H HN 0.382 nan 8.280 nan 0.000 0.535 193 K N 0.796 120.812 120.400 -0.640 0.000 2.360 193 K HA -0.049 4.272 4.320 0.000 0.000 0.201 193 K C 1.777 178.284 176.600 -0.156 0.000 1.046 193 K CA 0.731 56.788 56.287 -0.384 0.000 0.945 193 K CB -0.014 32.269 32.500 -0.362 0.000 0.750 193 K HN 0.502 nan 8.250 nan 0.000 0.464 194 L N 0.323 121.479 121.223 -0.112 0.000 2.492 194 L HA -0.014 4.326 4.340 0.000 0.000 0.223 194 L C 0.470 177.280 176.870 -0.101 0.000 1.132 194 L CA -0.033 54.765 54.840 -0.070 0.000 0.850 194 L CB -0.067 42.008 42.059 0.026 0.000 0.966 194 L HN -0.021 nan 8.230 nan 0.000 0.454 195 L N 0.433 121.645 121.223 -0.018 0.000 2.309 195 L HA 0.309 4.649 4.340 0.000 0.000 0.282 195 L C -0.382 176.519 176.870 0.051 0.000 1.036 195 L CA -0.103 54.749 54.840 0.022 0.000 0.806 195 L CB 1.426 43.575 42.059 0.151 0.000 1.220 195 L HN 0.066 nan 8.230 nan 0.000 0.429 196 D N 0.077 120.362 120.400 -0.191 0.000 2.592 196 D HA 0.317 4.957 4.640 0.000 0.000 0.263 196 D C 0.467 176.235 176.300 -0.888 0.000 1.132 196 D CA -0.770 52.892 54.000 -0.562 0.000 0.996 196 D CB 0.930 41.480 40.800 -0.416 0.000 1.442 196 D HN 0.201 nan 8.370 nan 0.000 0.486 197 K N 0.132 119.663 120.400 -1.448 0.000 2.103 197 K HA -0.076 4.244 4.320 0.000 0.000 0.207 197 K C 1.712 178.006 176.600 -0.511 0.000 1.048 197 K CA 1.986 57.593 56.287 -1.133 0.000 0.930 197 K CB -0.687 31.104 32.500 -1.181 0.000 0.716 197 K HN 0.465 nan 8.250 nan 0.000 0.444 198 A N 0.893 123.460 122.820 -0.421 0.000 1.854 198 A HA -0.083 4.237 4.320 0.000 0.000 0.214 198 A C 2.149 179.591 177.584 -0.237 0.000 1.192 198 A CA 1.211 53.088 52.037 -0.267 0.000 0.611 198 A CB -0.505 18.356 19.000 -0.232 0.000 0.832 198 A HN 0.242 nan 8.150 nan 0.000 0.442 199 R N -0.064 120.255 120.500 -0.302 0.000 2.112 199 R HA -0.118 4.222 4.340 0.000 0.000 0.242 199 R C 1.133 177.304 176.300 -0.214 0.000 1.137 199 R CA 1.280 57.188 56.100 -0.319 0.000 0.944 199 R CB -1.159 28.887 30.300 -0.423 0.000 0.857 199 R HN 0.394 nan 8.270 nan 0.000 0.435 203 L N 1.343 122.553 121.223 -0.021 0.000 2.131 203 L HA 0.030 4.370 4.340 0.000 0.000 0.206 203 L C 2.190 179.086 176.870 0.042 0.000 1.087 203 L CA 1.042 55.872 54.840 -0.018 0.000 0.767 203 L CB -0.229 41.753 42.059 -0.129 0.000 0.917 203 L HN 0.072 nan 8.230 nan 0.000 0.441 204 K N 0.283 120.686 120.400 0.005 0.000 2.032 204 K HA -0.197 4.123 4.320 0.000 0.000 0.209 204 K C 1.592 178.210 176.600 0.030 0.000 1.048 204 K CA 1.850 58.137 56.287 -0.000 0.000 0.927 204 K CB -0.216 32.277 32.500 -0.012 0.000 0.712 204 K HN 0.216 nan 8.250 nan 0.000 0.441 205 D N 0.177 120.607 120.400 0.049 0.000 2.309 205 D HA -0.106 4.534 4.640 0.000 0.000 0.212 205 D C 1.251 177.604 176.300 0.089 0.000 0.968 205 D CA 0.803 54.840 54.000 0.060 0.000 0.882 205 D CB 0.036 40.871 40.800 0.059 0.000 0.918 205 D HN 0.235 nan 8.370 nan 0.000 0.503 206 A N -0.528 122.379 122.820 0.145 0.000 2.251 206 A HA 0.459 4.779 4.320 0.000 0.000 0.209 206 A C 1.771 179.412 177.584 0.096 0.000 1.187 206 A CA 0.747 52.878 52.037 0.156 0.000 0.823 206 A CB -0.267 18.925 19.000 0.320 0.000 0.846 206 A HN 0.212 nan 8.150 nan 0.000 0.486 207 G N -1.103 107.732 108.800 0.058 0.000 2.136 207 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 207 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 207 G C -0.060 174.837 174.900 -0.003 0.000 0.989 207 G CA 0.348 45.460 45.100 0.019 0.000 0.682 207 G HN 0.451 nan 8.290 nan 0.000 0.522 208 L N 0.997 122.221 121.223 0.001 0.000 2.307 208 L HA 0.635 4.975 4.340 0.000 0.000 0.282 208 L C 1.029 177.802 176.870 -0.161 0.000 1.051 208 L CA -1.364 53.449 54.840 -0.045 0.000 0.804 208 L CB 0.856 42.929 42.059 0.023 0.000 1.197 208 L HN 0.003 nan 8.230 nan 0.000 0.431 209 R N 3.157 123.461 120.500 -0.328 0.000 2.679 209 R HA 0.469 4.809 4.340 0.000 0.000 0.269 209 R C -0.544 175.532 176.300 -0.374 0.000 1.076 209 R CA -0.183 55.576 56.100 -0.570 0.000 1.160 209 R CB 0.312 29.765 30.300 -1.411 0.000 1.054 209 R HN 0.513 nan 8.270 nan 0.000 0.507 210 I N 2.245 122.619 120.570 -0.327 0.000 2.439 210 I HA 0.306 4.476 4.170 0.000 0.000 0.285 210 I C -0.237 175.762 176.117 -0.197 0.000 1.021 210 I CA -0.669 60.513 61.300 -0.196 0.000 1.091 210 I CB 1.735 39.668 38.000 -0.112 0.000 1.242 210 I HN 0.243 nan 8.210 nan 0.000 0.439 211 L N 7.289 128.341 121.223 -0.286 0.000 2.334 211 L HA 0.756 5.096 4.340 0.000 0.000 0.275 211 L C -1.124 175.677 176.870 -0.115 0.000 1.036 211 L CA -0.527 54.150 54.840 -0.270 0.000 0.807 211 L CB 1.829 43.493 42.059 -0.657 0.000 1.231 211 L HN 0.353 nan 8.230 nan 0.000 0.438 212 V N 3.931 123.811 119.914 -0.056 0.000 2.709 212 V HA 0.510 4.630 4.120 0.000 0.000 0.308 212 V C -1.233 174.867 176.094 0.010 0.000 1.062 212 V CA -0.417 61.859 62.300 -0.040 0.000 0.901 212 V CB 1.839 33.620 31.823 -0.070 0.000 1.003 212 V HN 0.750 nan 8.190 nan 0.000 0.425 213 Y N 1.030 121.323 120.300 -0.012 0.000 2.576 213 Y HA 0.834 5.384 4.550 0.000 0.000 0.346 213 Y C -0.406 175.531 175.900 0.062 0.000 1.018 213 Y CA -1.052 57.008 58.100 -0.066 0.000 1.050 213 Y CB 1.957 40.347 38.460 -0.118 0.000 1.280 213 Y HN 0.384 nan 8.280 nan 0.000 0.474 214 T N 2.941 117.584 114.554 0.149 0.000 2.788 214 T HA 0.506 4.856 4.350 0.000 0.000 0.296 214 T C -1.044 173.568 174.700 -0.146 0.000 1.009 214 T CA -0.596 61.504 62.100 0.001 0.000 0.949 214 T CB 0.664 69.522 68.868 -0.017 0.000 0.946 214 T HN 0.567 nan 8.240 nan 0.000 0.453 215 V N 4.838 124.613 119.914 -0.232 0.000 2.370 215 V HA 0.365 4.485 4.120 0.000 0.000 0.283 215 V C 0.465 176.416 176.094 -0.238 0.000 1.023 215 V CA -0.707 61.387 62.300 -0.344 0.000 0.857 215 V CB 1.354 32.942 31.823 -0.391 0.000 0.985 215 V HN 0.781 nan 8.190 nan 0.000 0.443 216 N N 2.199 120.784 118.700 -0.193 0.000 2.332 216 N HA 0.099 4.839 4.740 0.000 0.000 0.190 216 N C 0.292 175.714 175.510 -0.145 0.000 1.117 216 N CA 0.010 52.971 53.050 -0.148 0.000 0.883 216 N CB 0.579 39.015 38.487 -0.085 0.000 1.089 216 N HN 0.447 nan 8.380 nan 0.000 0.480 217 K N 2.038 122.366 120.400 -0.121 0.000 2.312 217 K HA 0.230 4.550 4.320 0.000 0.000 0.287 217 K C -1.664 174.871 176.600 -0.107 0.000 1.062 217 K CA -1.541 54.700 56.287 -0.077 0.000 0.934 217 K CB 1.444 33.931 32.500 -0.022 0.000 1.027 217 K HN -0.103 nan 8.250 nan 0.000 0.478 218 P HA -0.292 nan 4.420 nan 0.000 0.215 218 P C 1.395 178.756 177.300 0.103 0.000 1.163 218 P CA 1.623 64.692 63.100 -0.051 0.000 0.894 218 P CB 0.288 32.071 31.700 0.138 0.000 0.791 219 Q N -0.959 118.893 119.800 0.085 0.000 2.096 219 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 219 Q C 2.173 178.208 176.000 0.058 0.000 0.982 219 Q CA 1.861 57.711 55.803 0.078 0.000 0.850 219 Q CB -1.610 27.157 28.738 0.049 0.000 0.901 219 Q HN 0.402 nan 8.270 nan 0.000 0.422 220 H N -0.597 118.422 119.070 -0.086 0.000 2.363 220 H HA 0.076 4.632 4.556 0.000 0.000 0.301 220 H C 1.863 177.079 175.328 -0.187 0.000 1.074 220 H CA 0.922 56.882 56.048 -0.147 0.000 1.354 220 H CB 0.098 29.785 29.762 -0.125 0.000 1.397 220 H HN 0.473 nan 8.280 nan 0.000 0.516 221 A N 1.359 124.053 122.820 -0.210 0.000 1.892 221 A HA -0.204 4.116 4.320 0.000 0.000 0.218 221 A C 2.628 180.168 177.584 -0.073 0.000 1.188 221 A CA 1.832 53.721 52.037 -0.248 0.000 0.631 221 A CB -1.152 17.630 19.000 -0.364 0.000 0.822 221 A HN 0.582 nan 8.150 nan 0.000 0.447 222 A N -0.527 122.366 122.820 0.122 0.000 1.908 222 A HA -0.225 4.096 4.320 0.000 0.000 0.218 222 A C 2.067 179.572 177.584 -0.132 0.000 1.181 222 A CA 1.956 54.058 52.037 0.108 0.000 0.627 222 A CB -0.569 18.493 19.000 0.104 0.000 0.818 222 A HN 0.712 nan 8.150 nan 0.000 0.445 223 E N -0.756 119.290 120.200 -0.257 0.000 2.106 223 E HA -0.159 4.191 4.350 0.000 0.000 0.192 223 E C 1.752 177.793 176.600 -0.931 0.000 0.984 223 E CA 0.884 56.965 56.400 -0.532 0.000 0.806 223 E CB -0.109 29.302 29.700 -0.482 0.000 0.750 223 E HN 0.364 nan 8.360 nan 0.000 0.458 224 L N 0.874 121.643 121.223 -0.758 0.000 2.083 224 L HA -0.153 4.187 4.340 0.000 0.000 0.209 224 L C 2.333 179.045 176.870 -0.263 0.000 1.083 224 L CA 1.367 55.855 54.840 -0.586 0.000 0.752 224 L CB -0.982 40.809 42.059 -0.447 0.000 0.899 224 L HN 0.290 nan 8.230 nan 0.000 0.433 225 L N -1.398 119.712 121.223 -0.188 0.000 2.027 225 L HA -0.181 4.159 4.340 0.000 0.000 0.206 225 L C 2.725 179.568 176.870 -0.045 0.000 1.074 225 L CA 0.912 55.713 54.840 -0.064 0.000 0.745 225 L CB -0.466 41.587 42.059 -0.010 0.000 0.898 225 L HN 0.181 nan 8.230 nan 0.000 0.433 226 R N -0.526 119.913 120.500 -0.102 0.000 2.103 226 R HA -0.223 4.117 4.340 0.000 0.000 0.242 226 R C 2.078 178.445 176.300 0.112 0.000 1.142 226 R CA 1.776 57.856 56.100 -0.033 0.000 0.960 226 R CB -0.292 29.961 30.300 -0.077 0.000 0.858 226 R HN 0.410 nan 8.270 nan 0.000 0.439 227 W N -0.927 120.362 121.300 -0.017 0.000 2.465 227 W HA 0.090 4.750 4.660 0.000 0.000 0.268 227 W C 1.347 177.847 176.519 -0.032 0.000 1.242 227 W CA 1.336 58.665 57.345 -0.026 0.000 1.248 227 W CB -0.461 28.978 29.460 -0.034 0.000 1.118 227 W HN 0.433 nan 8.180 nan 0.000 0.587 228 G N -1.168 107.728 108.800 0.159 0.000 2.175 228 G HA2 -0.208 3.752 3.960 0.000 0.000 0.182 228 G HA3 -0.208 3.752 3.960 0.000 0.000 0.182 228 G C 0.014 174.938 174.900 0.039 0.000 1.003 228 G CA -0.227 44.920 45.100 0.078 0.000 0.666 228 G HN -0.025 nan 8.290 nan 0.000 0.506 229 V N 1.196 121.137 119.914 0.044 0.000 3.032 229 V HA 0.149 4.269 4.120 0.000 0.000 0.307 229 V C 1.367 177.455 176.094 -0.010 0.000 1.097 229 V CA 1.156 63.455 62.300 -0.000 0.000 1.191 229 V CB 1.040 32.856 31.823 -0.012 0.000 0.964 229 V HN 0.358 nan 8.190 nan 0.000 0.494 230 D N 0.844 121.224 120.400 -0.034 0.000 2.414 230 D HA 0.094 4.734 4.640 0.000 0.000 0.237 230 D C 0.266 176.644 176.300 0.130 0.000 0.975 230 D CA 0.887 54.905 54.000 0.030 0.000 0.917 230 D CB 0.425 41.166 40.800 -0.099 0.000 1.061 230 D HN 0.611 nan 8.370 nan 0.000 0.480 231 C N 1.164 120.519 119.300 0.092 0.000 2.561 231 C HA 0.647 5.107 4.460 0.000 0.000 0.319 231 C C 0.088 175.080 174.990 0.004 0.000 1.198 231 C CA -0.994 58.074 59.018 0.084 0.000 1.665 231 C CB 1.304 29.107 27.740 0.105 0.000 2.258 231 C HN 0.100 nan 8.230 nan 0.000 0.493 232 I N 1.591 122.159 120.570 -0.003 0.000 2.339 232 I HA 0.272 4.442 4.170 0.000 0.000 0.290 232 I C 0.068 176.154 176.117 -0.053 0.000 0.994 232 I CA 0.074 61.340 61.300 -0.058 0.000 1.191 232 I CB 0.909 38.851 38.000 -0.097 0.000 1.343 232 I HN 0.720 nan 8.210 nan 0.000 0.458 233 C N 5.883 125.148 119.300 -0.058 0.000 2.303 233 C HA 0.596 5.056 4.460 0.000 0.000 0.341 233 C C 0.513 175.439 174.990 -0.107 0.000 1.244 233 C CA 0.120 59.099 59.018 -0.066 0.000 1.765 233 C CB -0.337 27.370 27.740 -0.055 0.000 2.379 233 C HN 0.846 nan 8.230 nan 0.000 0.530 234 T N 3.491 117.987 114.554 -0.097 0.000 2.907 234 T HA 0.334 4.684 4.350 0.000 0.000 0.292 234 T C 0.508 175.185 174.700 -0.039 0.000 1.043 234 T CA -0.332 61.705 62.100 -0.105 0.000 1.003 234 T CB 1.363 70.138 68.868 -0.154 0.000 1.084 234 T HN 0.718 nan 8.240 nan 0.000 0.483 235 D N 2.155 122.548 120.400 -0.011 0.000 2.346 235 D HA 0.222 4.862 4.640 0.000 0.000 0.206 235 D C 1.076 177.340 176.300 -0.061 0.000 1.001 235 D CA 0.294 54.304 54.000 0.017 0.000 0.871 235 D CB 0.267 41.109 40.800 0.069 0.000 0.943 235 D HN 0.594 nan 8.370 nan 0.000 0.518 236 A N 1.321 124.084 122.820 -0.095 0.000 3.197 236 A HA 0.199 4.519 4.320 0.000 0.000 0.263 236 A C 1.599 179.088 177.584 -0.157 0.000 1.524 236 A CA -0.312 51.653 52.037 -0.119 0.000 1.176 236 A CB -1.405 17.526 19.000 -0.114 0.000 1.096 236 A HN 0.307 nan 8.150 nan 0.000 0.655 237 I N -2.094 118.355 120.570 -0.202 0.000 2.800 237 I HA -0.204 3.966 4.170 0.000 0.000 0.266 237 I C 1.482 177.506 176.117 -0.155 0.000 1.249 237 I CA 1.629 62.810 61.300 -0.198 0.000 1.458 237 I CB -0.282 37.532 38.000 -0.311 0.000 1.093 237 I HN 0.444 nan 8.210 nan 0.000 0.466 238 D N 1.579 121.762 120.400 -0.361 0.000 2.201 238 D HA -0.077 4.563 4.640 0.000 0.000 0.209 238 D C 2.072 178.331 176.300 -0.068 0.000 0.961 238 D CA 0.900 54.696 54.000 -0.340 0.000 0.861 238 D CB -0.623 39.951 40.800 -0.378 0.000 0.997 238 D HN 0.394 nan 8.370 nan 0.000 0.486 239 V N 1.016 120.888 119.914 -0.070 0.000 2.331 239 V HA -0.092 4.028 4.120 0.000 0.000 0.242 239 V C 2.468 178.550 176.094 -0.020 0.000 1.034 239 V CA 0.607 62.892 62.300 -0.025 0.000 1.027 239 V CB -0.155 31.639 31.823 -0.050 0.000 0.667 239 V HN 0.081 nan 8.190 nan 0.000 0.457 240 I N 0.503 120.999 120.570 -0.123 0.000 2.070 240 I HA 0.201 4.371 4.170 0.000 0.000 0.224 240 I C 1.259 177.421 176.117 0.074 0.000 1.049 240 I CA 2.142 63.296 61.300 -0.244 0.000 1.334 240 I CB -1.827 35.961 38.000 -0.354 0.000 1.095 240 I HN 0.495 nan 8.210 nan 0.000 0.391 241 G N 0.858 109.779 108.800 0.202 0.000 2.675 241 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 241 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 241 G C -2.070 172.871 174.900 0.067 0.000 1.215 241 G CA -0.155 45.029 45.100 0.140 0.000 0.777 241 G HN 0.227 nan 8.290 nan 0.000 0.638 242 P HA -0.064 nan 4.420 nan 0.000 0.221 242 P C 0.767 178.085 177.300 0.031 0.000 1.150 242 P CA 1.206 64.218 63.100 -0.147 0.000 0.800 242 P CB 0.050 31.590 31.700 -0.267 0.000 0.787 243 N N -1.081 117.644 118.700 0.041 0.000 2.458 243 N HA 0.154 4.894 4.740 0.000 0.000 0.274 243 N C -0.574 174.988 175.510 0.087 0.000 1.242 243 N CA -0.559 52.526 53.050 0.057 0.000 0.904 243 N CB -0.366 38.130 38.487 0.016 0.000 1.206 243 N HN 0.023 nan 8.380 nan 0.000 0.510 244 F N 2.551 122.504 119.950 0.005 0.000 2.506 244 F HA 0.161 4.688 4.527 0.000 0.000 0.371 244 F C 0.556 176.353 175.800 -0.005 0.000 1.078 244 F CA -0.309 57.692 58.000 0.002 0.000 1.195 244 F CB 0.420 39.425 39.000 0.009 0.000 1.099 244 F HN -0.045 nan 8.300 nan 0.000 0.548 245 T N 3.923 118.138 114.554 -0.565 0.000 2.885 245 T HA 0.813 5.163 4.350 0.000 0.000 0.285 245 T C 0.011 174.408 174.700 -0.506 0.000 1.019 245 T CA -0.800 61.086 62.100 -0.358 0.000 1.010 245 T CB 1.526 70.271 68.868 -0.206 0.000 1.022 245 T HN 0.819 nan 8.240 nan 0.000 0.466 246 A N 0.000 122.688 122.820 -0.220 0.000 2.254 246 A HA 0.000 4.320 4.320 0.000 0.000 0.244 246 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 246 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486