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_D 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 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.245 58.200 0.074 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 N N 1.729 120.488 118.700 0.100 0.000 2.424 3 N HA 0.146 4.886 4.740 0.000 0.000 0.257 3 N C -0.757 174.865 175.510 0.187 0.000 1.250 3 N CA 0.152 53.271 53.050 0.116 0.000 0.946 3 N CB 1.183 39.703 38.487 0.054 0.000 1.175 3 N HN 0.628 nan 8.380 nan 0.000 0.477 4 W N 2.835 124.069 121.300 -0.109 0.000 2.525 4 W HA 0.233 4.893 4.660 -0.000 0.000 0.294 4 W C -2.394 173.990 176.519 -0.225 0.000 1.044 4 W CA -1.164 56.082 57.345 -0.165 0.000 1.169 4 W CB 1.174 30.612 29.460 -0.037 0.000 1.042 4 W HN 0.566 nan 8.180 nan 0.000 0.316 5 P HA 0.003 nan 4.420 nan 0.000 0.245 5 P C -0.149 176.841 177.300 -0.517 0.000 1.212 5 P CA 0.714 63.502 63.100 -0.520 0.000 0.774 5 P CB 0.201 31.593 31.700 -0.515 0.000 0.999 6 Y N 1.335 121.195 120.300 -0.733 0.000 2.319 6 Y HA 0.342 4.892 4.550 0.000 0.000 0.328 6 Y C -1.471 174.293 175.900 -0.227 0.000 1.133 6 Y CA -3.322 54.407 58.100 -0.619 0.000 1.265 6 Y CB -1.019 36.808 38.460 -1.055 0.000 1.218 6 Y HN -0.065 nan 8.280 nan 0.000 0.508 7 P HA 0.103 nan 4.420 nan 0.000 0.272 7 P C 0.726 178.139 177.300 0.189 0.000 1.248 7 P CA -0.180 63.002 63.100 0.136 0.000 0.799 7 P CB 0.805 32.578 31.700 0.122 0.000 0.997 8 R N 0.032 120.635 120.500 0.172 0.000 2.093 8 R HA 0.078 4.418 4.340 0.000 0.000 0.224 8 R C 0.180 176.569 176.300 0.147 0.000 1.101 8 R CA 0.978 57.181 56.100 0.172 0.000 0.979 8 R CB 0.138 30.532 30.300 0.156 0.000 0.877 8 R HN 0.337 nan 8.270 nan 0.000 0.441 9 I N 1.351 122.012 120.570 0.150 0.000 2.436 9 I HA 0.277 4.447 4.170 0.000 0.000 0.289 9 I C -0.646 175.541 176.117 0.118 0.000 1.010 9 I CA -0.979 60.404 61.300 0.138 0.000 1.098 9 I CB 1.828 39.961 38.000 0.221 0.000 1.266 9 I HN -0.247 nan 8.210 nan 0.000 0.434 10 V N 4.690 124.620 119.914 0.026 0.000 2.459 10 V HA 0.630 4.750 4.120 0.000 0.000 0.295 10 V C 0.529 176.564 176.094 -0.098 0.000 1.029 10 V CA -0.973 61.315 62.300 -0.020 0.000 0.874 10 V CB 1.707 33.509 31.823 -0.035 0.000 0.985 10 V HN 0.850 nan 8.190 nan 0.000 0.438 11 A N 3.224 125.960 122.820 -0.140 0.000 2.395 11 A HA 0.255 4.575 4.320 0.000 0.000 0.286 11 A C 0.265 177.838 177.584 -0.019 0.000 1.193 11 A CA -0.156 51.765 52.037 -0.195 0.000 0.852 11 A CB -0.584 18.283 19.000 -0.222 0.000 1.118 11 A HN 0.998 nan 8.150 nan 0.000 0.524 12 H N 2.833 121.830 119.070 -0.122 0.000 3.091 12 H HA 0.066 4.622 4.556 0.000 0.000 0.289 12 H C 0.277 175.580 175.328 -0.041 0.000 0.995 12 H CA 0.285 56.290 56.048 -0.072 0.000 1.461 12 H CB 0.009 29.729 29.762 -0.070 0.000 1.510 12 H HN 0.876 nan 8.280 nan 0.000 0.546 13 R N 3.142 123.568 120.500 -0.122 0.000 3.525 13 R HA -0.264 4.076 4.340 0.000 0.000 0.276 13 R C 1.077 177.354 176.300 -0.038 0.000 1.116 13 R CA 0.504 56.524 56.100 -0.133 0.000 0.745 13 R CB -1.868 28.213 30.300 -0.366 0.000 1.185 13 R HN 1.141 nan 8.270 nan 0.000 0.454 14 G N -1.923 106.894 108.800 0.029 0.000 3.586 14 G HA2 -0.298 3.662 3.960 0.000 0.000 0.212 14 G HA3 -0.298 3.662 3.960 0.000 0.000 0.212 14 G C 0.521 175.402 174.900 -0.032 0.000 1.411 14 G CA 0.037 45.150 45.100 0.021 0.000 0.898 14 G HN 0.962 nan 8.290 nan 0.000 0.575 15 G N 0.024 108.775 108.800 -0.082 0.000 4.773 15 G HA2 0.638 4.598 3.960 0.000 0.000 0.269 15 G HA3 0.638 4.598 3.960 0.000 0.000 0.269 15 G C 1.376 176.198 174.900 -0.130 0.000 0.992 15 G CA 1.476 46.515 45.100 -0.102 0.000 0.775 15 G HN 2.158 nan 8.290 nan 0.000 0.471 16 G N 1.784 110.522 108.800 -0.103 0.000 2.582 16 G HA2 -0.336 3.624 3.960 0.000 0.000 0.288 16 G HA3 -0.336 3.624 3.960 0.000 0.000 0.288 16 G C 1.086 175.957 174.900 -0.048 0.000 1.247 16 G CA 0.776 45.840 45.100 -0.061 0.000 0.972 16 G HN 1.171 nan 8.290 nan 0.000 0.557 17 K N 0.268 120.663 120.400 -0.009 0.000 2.417 17 K HA 0.482 4.802 4.320 0.000 0.000 0.196 17 K C 1.751 178.407 176.600 0.093 0.000 1.023 17 K CA 0.518 56.845 56.287 0.066 0.000 1.122 17 K CB 0.079 32.633 32.500 0.090 0.000 0.850 17 K HN 0.436 nan 8.250 nan 0.000 0.521 18 L N 0.508 121.710 121.223 -0.036 0.000 2.592 18 L HA 0.343 4.683 4.340 0.000 0.000 0.227 18 L C 0.643 177.364 176.870 -0.249 0.000 1.127 18 L CA -0.340 54.498 54.840 -0.003 0.000 0.884 18 L CB 0.110 42.151 42.059 -0.030 0.000 1.065 18 L HN 0.287 nan 8.230 nan 0.000 0.457 19 A N -0.074 122.340 122.820 -0.677 0.000 2.609 19 A HA 0.690 5.010 4.320 0.000 0.000 0.291 19 A C -2.767 173.972 177.584 -1.409 0.000 1.096 19 A CA -1.101 50.200 52.037 -1.226 0.000 0.684 19 A CB 1.039 19.690 19.000 -0.581 0.000 1.282 19 A HN -0.215 nan 8.150 nan 0.000 0.412 20 P HA 0.182 nan 4.420 nan 0.000 0.270 20 P C -0.222 176.930 177.300 -0.247 0.000 1.242 20 P CA 0.289 62.928 63.100 -0.768 0.000 0.768 20 P CB 0.089 31.339 31.700 -0.750 0.000 0.820 21 E N 2.935 123.157 120.200 0.037 0.000 2.459 21 E HA -0.129 4.221 4.350 0.000 0.000 0.264 21 E C -0.326 176.290 176.600 0.027 0.000 1.055 21 E CA -0.349 56.053 56.400 0.004 0.000 0.957 21 E CB -0.576 29.135 29.700 0.018 0.000 0.952 21 E HN 0.373 nan 8.360 nan 0.000 0.448 22 N N 0.247 118.947 118.700 -0.000 0.000 2.714 22 N HA -0.170 4.570 4.740 0.000 0.000 0.253 22 N C -1.457 174.075 175.510 0.036 0.000 1.024 22 N CA 0.953 54.026 53.050 0.038 0.000 0.726 22 N CB -0.701 37.831 38.487 0.076 0.000 0.908 22 N HN 0.555 nan 8.380 nan 0.000 0.542 23 T N -0.018 114.534 114.554 -0.004 0.000 2.923 23 T HA 0.313 4.663 4.350 0.000 0.000 0.311 23 T C 0.828 175.524 174.700 -0.007 0.000 1.183 23 T CA -0.795 61.308 62.100 0.006 0.000 1.020 23 T CB 1.568 70.421 68.868 -0.024 0.000 1.165 23 T HN -0.045 nan 8.240 nan 0.000 0.482 24 L N 2.535 123.770 121.223 0.019 0.000 2.012 24 L HA -0.018 4.322 4.340 0.000 0.000 0.210 24 L C 2.822 179.724 176.870 0.053 0.000 1.073 24 L CA 2.421 57.279 54.840 0.031 0.000 0.748 24 L CB -1.560 40.526 42.059 0.045 0.000 0.891 24 L HN 0.895 nan 8.230 nan 0.000 0.431 25 A N -0.415 122.449 122.820 0.074 0.000 1.896 25 A HA -0.305 4.015 4.320 0.000 0.000 0.220 25 A C 2.496 180.114 177.584 0.056 0.000 1.206 25 A CA 2.694 54.805 52.037 0.124 0.000 0.647 25 A CB -1.088 18.065 19.000 0.255 0.000 0.828 25 A HN 0.446 nan 8.150 nan 0.000 0.455 26 A N -0.611 122.179 122.820 -0.050 0.000 1.933 26 A HA -0.068 4.252 4.320 0.000 0.000 0.218 26 A C 2.131 179.694 177.584 -0.036 0.000 1.175 26 A CA 1.567 53.541 52.037 -0.104 0.000 0.628 26 A CB -0.624 18.278 19.000 -0.163 0.000 0.814 26 A HN 0.526 nan 8.150 nan 0.000 0.444 27 I N 0.044 120.609 120.570 -0.008 0.000 2.163 27 I HA -0.271 3.899 4.170 0.000 0.000 0.243 27 I C 1.953 178.053 176.117 -0.029 0.000 1.085 27 I CA 1.605 62.913 61.300 0.014 0.000 1.347 27 I CB -0.457 37.571 38.000 0.045 0.000 1.044 27 I HN 0.233 nan 8.210 nan 0.000 0.408 28 D N 0.438 120.835 120.400 -0.005 0.000 2.116 28 D HA -0.160 4.480 4.640 0.000 0.000 0.193 28 D C 2.343 178.601 176.300 -0.070 0.000 0.998 28 D CA 1.302 55.258 54.000 -0.073 0.000 0.836 28 D CB -0.475 40.357 40.800 0.055 0.000 0.951 28 D HN 0.145 nan 8.370 nan 0.000 0.449 29 V N 0.779 120.708 119.914 0.025 0.000 2.407 29 V HA -0.143 3.977 4.120 0.000 0.000 0.248 29 V C 2.541 178.744 176.094 0.182 0.000 1.055 29 V CA 1.911 64.274 62.300 0.106 0.000 1.049 29 V CB -1.074 30.828 31.823 0.132 0.000 0.662 29 V HN 0.260 nan 8.190 nan 0.000 0.455 30 G N -0.184 108.671 108.800 0.090 0.000 2.469 30 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 30 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 30 G C 1.738 176.719 174.900 0.135 0.000 1.136 30 G CA 1.181 46.350 45.100 0.116 0.000 0.759 30 G HN 0.619 nan 8.290 nan 0.000 0.562 31 A N 0.760 123.544 122.820 -0.060 0.000 1.898 31 A HA 0.062 4.382 4.320 0.000 0.000 0.216 31 A C 2.274 179.823 177.584 -0.059 0.000 1.181 31 A CA 1.835 53.770 52.037 -0.170 0.000 0.620 31 A CB -0.344 18.196 19.000 -0.766 0.000 0.819 31 A HN 0.362 nan 8.150 nan 0.000 0.442 32 K N -1.542 118.822 120.400 -0.061 0.000 2.218 32 K HA -0.170 4.150 4.320 0.000 0.000 0.205 32 K C 0.791 177.301 176.600 -0.149 0.000 1.046 32 K CA 1.627 57.849 56.287 -0.107 0.000 0.933 32 K CB -0.292 32.116 32.500 -0.153 0.000 0.728 32 K HN 0.666 nan 8.250 nan 0.000 0.454 33 Y N -0.275 120.043 120.300 0.028 0.000 2.532 33 Y HA 0.157 4.707 4.550 0.000 0.000 0.283 33 Y C 1.213 177.093 175.900 -0.034 0.000 1.181 33 Y CA 0.197 58.320 58.100 0.039 0.000 1.256 33 Y CB 0.803 39.337 38.460 0.124 0.000 1.112 33 Y HN 0.202 nan 8.280 nan 0.000 0.521 34 G N -0.193 108.654 108.800 0.078 0.000 2.143 34 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 34 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 34 G C -0.141 174.740 174.900 -0.032 0.000 0.991 34 G CA -0.088 45.013 45.100 0.001 0.000 0.689 34 G HN 0.513 nan 8.290 nan 0.000 0.522 35 H N 0.537 119.657 119.070 0.083 0.000 2.629 35 H HA 0.593 5.149 4.556 0.000 0.000 0.357 35 H C 0.829 176.201 175.328 0.073 0.000 1.121 35 H CA 0.353 56.446 56.048 0.074 0.000 1.406 35 H CB 0.815 30.617 29.762 0.066 0.000 1.456 35 H HN 0.076 nan 8.280 nan 0.000 0.579 39 E N 5.086 125.292 120.200 0.009 0.000 2.248 39 E HA 0.731 5.081 4.350 0.000 0.000 0.272 39 E C -1.851 174.752 176.600 0.005 0.000 1.008 39 E CA -0.266 56.059 56.400 -0.125 0.000 0.856 39 E CB 2.105 31.771 29.700 -0.057 0.000 1.120 39 E HN 0.564 nan 8.360 nan 0.000 0.397 40 F N -0.162 119.775 119.950 -0.022 0.000 2.703 40 F HA 0.391 4.918 4.527 0.000 0.000 0.308 40 F C -1.225 174.562 175.800 -0.022 0.000 1.126 40 F CA -1.220 56.766 58.000 -0.025 0.000 0.959 40 F CB 0.874 39.872 39.000 -0.004 0.000 1.297 40 F HN 0.068 nan 8.300 nan 0.000 0.441 41 D N 2.380 122.906 120.400 0.211 0.000 2.317 41 D HA 0.521 5.161 4.640 0.000 0.000 0.234 41 D C -0.556 175.798 176.300 0.090 0.000 1.112 41 D CA 0.006 54.071 54.000 0.108 0.000 0.840 41 D CB 1.975 42.862 40.800 0.144 0.000 1.078 41 D HN 0.892 nan 8.370 nan 0.000 0.486 42 A N 3.082 125.919 122.820 0.028 0.000 2.337 42 A HA 0.660 4.980 4.320 0.000 0.000 0.329 42 A C -0.026 177.454 177.584 -0.174 0.000 1.146 42 A CA -0.676 51.332 52.037 -0.047 0.000 0.800 42 A CB 1.437 20.474 19.000 0.062 0.000 1.220 42 A HN 0.613 nan 8.150 nan 0.000 0.472 43 K N 0.612 120.798 120.400 -0.357 0.000 2.466 43 K HA 0.811 5.131 4.320 0.000 0.000 0.277 43 K C -1.739 174.640 176.600 -0.369 0.000 1.039 43 K CA -0.901 55.180 56.287 -0.344 0.000 0.904 43 K CB 0.799 33.094 32.500 -0.343 0.000 1.506 43 K HN 0.306 nan 8.250 nan 0.000 0.441 44 L N 1.745 122.882 121.223 -0.143 0.000 2.317 44 L HA 0.409 4.750 4.340 0.000 0.000 0.281 44 L C 0.061 177.101 176.870 0.282 0.000 1.024 44 L CA 0.039 54.911 54.840 0.054 0.000 0.810 44 L CB 1.663 43.746 42.059 0.041 0.000 1.240 44 L HN 0.938 nan 8.230 nan 0.000 0.427 45 S N 2.566 118.530 115.700 0.440 0.000 2.617 45 S HA 0.190 4.660 4.470 0.000 0.000 0.259 45 S C 1.142 175.860 174.600 0.196 0.000 1.301 45 S CA -0.272 58.153 58.200 0.375 0.000 0.984 45 S CB 0.594 63.989 63.200 0.325 0.000 0.954 45 S HN 0.657 nan 8.310 nan 0.000 0.572 46 K N 0.559 121.052 120.400 0.155 0.000 2.097 46 K HA -0.156 4.164 4.320 0.000 0.000 0.206 46 K C 0.840 177.492 176.600 0.087 0.000 1.049 46 K CA 1.860 58.209 56.287 0.103 0.000 0.933 46 K CB -0.598 31.952 32.500 0.083 0.000 0.717 46 K HN 0.871 nan 8.250 nan 0.000 0.442 47 D N -1.314 119.146 120.400 0.099 0.000 2.328 47 D HA 0.048 4.688 4.640 0.000 0.000 0.226 47 D C 0.841 177.179 176.300 0.063 0.000 1.066 47 D CA 0.707 54.755 54.000 0.078 0.000 0.861 47 D CB 0.170 41.023 40.800 0.089 0.000 0.912 47 D HN 0.368 nan 8.370 nan 0.000 0.521 48 G N 0.200 109.041 108.800 0.069 0.000 2.142 48 G HA2 -0.228 3.732 3.960 0.000 0.000 0.225 48 G HA3 -0.228 3.732 3.960 0.000 0.000 0.225 48 G C -0.281 174.626 174.900 0.012 0.000 1.015 48 G CA -0.402 44.723 45.100 0.042 0.000 0.716 48 G HN 0.292 nan 8.290 nan 0.000 0.508 49 E N -0.058 120.145 120.200 0.005 0.000 2.301 49 E HA 0.457 4.807 4.350 0.000 0.000 0.275 49 E C 0.764 177.360 176.600 -0.006 0.000 1.030 49 E CA -0.461 55.871 56.400 -0.113 0.000 0.852 49 E CB 1.301 30.763 29.700 -0.398 0.000 1.060 49 E HN 0.432 nan 8.360 nan 0.000 0.401 50 I N 4.499 125.030 120.570 -0.065 0.000 2.304 50 I HA 0.246 4.416 4.170 0.000 0.000 0.291 50 I C -0.044 176.072 176.117 -0.002 0.000 1.018 50 I CA -0.518 60.767 61.300 -0.025 0.000 1.260 50 I CB -0.146 37.841 38.000 -0.021 0.000 1.390 50 I HN 0.330 nan 8.210 nan 0.000 0.475 51 F N 5.863 125.753 119.950 -0.101 0.000 2.664 51 F HA 0.766 5.293 4.527 0.000 0.000 0.329 51 F C -1.483 174.346 175.800 0.049 0.000 1.090 51 F CA -1.433 56.537 58.000 -0.050 0.000 0.978 51 F CB 1.000 40.013 39.000 0.021 0.000 1.378 51 F HN 0.047 nan 8.300 nan 0.000 0.495 52 L N 2.400 123.704 121.223 0.134 0.000 2.295 52 L HA 0.761 5.101 4.340 0.000 0.000 0.285 52 L C -1.267 175.664 176.870 0.103 0.000 1.035 52 L CA -0.964 53.900 54.840 0.039 0.000 0.806 52 L CB 1.553 43.664 42.059 0.086 0.000 1.214 52 L HN 0.712 nan 8.230 nan 0.000 0.426 53 L N 2.183 123.394 121.223 -0.020 0.000 3.055 53 L HA 0.172 4.512 4.340 0.000 0.000 0.261 53 L C 0.542 177.416 176.870 0.006 0.000 0.939 53 L CA -0.148 54.726 54.840 0.057 0.000 1.091 53 L CB 1.024 43.184 42.059 0.168 0.000 1.690 53 L HN 0.564 nan 8.230 nan 0.000 0.520 54 H N 1.936 120.980 119.070 -0.044 0.000 2.253 54 H HA -0.052 4.504 4.556 0.000 0.000 0.296 54 H C -0.355 174.938 175.328 -0.059 0.000 1.074 54 H CA 2.166 58.180 56.048 -0.055 0.000 1.263 54 H CB 0.562 30.286 29.762 -0.063 0.000 1.363 54 H HN 0.694 nan 8.280 nan 0.000 0.489 55 D N -0.072 120.295 120.400 -0.054 0.000 2.414 55 D HA -0.006 4.634 4.640 0.000 0.000 0.251 55 D C 1.044 177.291 176.300 -0.087 0.000 1.252 55 D CA -0.223 53.718 54.000 -0.098 0.000 0.999 55 D CB 0.397 41.180 40.800 -0.030 0.000 1.093 55 D HN 0.216 nan 8.370 nan 0.000 0.515 56 D N -0.756 119.602 120.400 -0.069 0.000 2.234 56 D HA -0.020 4.620 4.640 0.000 0.000 0.205 56 D C -0.041 176.261 176.300 0.004 0.000 0.962 56 D CA 0.898 54.879 54.000 -0.032 0.000 0.855 56 D CB 0.165 40.948 40.800 -0.029 0.000 0.951 56 D HN 0.145 nan 8.370 nan 0.000 0.500 57 N N -0.305 118.388 118.700 -0.011 0.000 2.319 57 N HA 0.275 5.015 4.740 0.000 0.000 0.305 57 N C 0.828 176.308 175.510 -0.049 0.000 1.103 57 N CA -0.414 52.630 53.050 -0.009 0.000 0.815 57 N CB 1.957 40.440 38.487 -0.007 0.000 1.288 57 N HN -0.144 nan 8.380 nan 0.000 0.493 58 L N 1.206 122.389 121.223 -0.067 0.000 2.291 58 L HA -0.045 4.295 4.340 0.000 0.000 0.214 58 L C 1.417 178.120 176.870 -0.279 0.000 1.120 58 L CA 0.888 55.647 54.840 -0.135 0.000 0.799 58 L CB -0.023 41.962 42.059 -0.122 0.000 0.925 58 L HN 0.532 nan 8.230 nan 0.000 0.446 59 E N 0.222 120.224 120.200 -0.330 0.000 2.049 59 E HA -0.279 4.071 4.350 0.000 0.000 0.198 59 E C 2.221 178.556 176.600 -0.441 0.000 1.007 59 E CA 1.405 57.496 56.400 -0.516 0.000 0.809 59 E CB -0.199 29.288 29.700 -0.354 0.000 0.749 59 E HN 0.278 nan 8.360 nan 0.000 0.450 60 R N 0.126 120.414 120.500 -0.354 0.000 2.115 60 R HA -0.075 4.265 4.340 0.000 0.000 0.230 60 R C 1.049 176.896 176.300 -0.755 0.000 1.111 60 R CA 1.782 57.636 56.100 -0.410 0.000 0.976 60 R CB 0.023 30.136 30.300 -0.311 0.000 0.870 60 R HN 0.334 nan 8.270 nan 0.000 0.445 61 T N -2.522 111.547 114.554 -0.808 0.000 3.288 61 T HA 0.255 4.605 4.350 0.000 0.000 0.293 61 T C -0.204 174.062 174.700 -0.723 0.000 1.008 61 T CA -0.025 61.241 62.100 -1.390 0.000 0.929 61 T CB 0.413 68.739 68.868 -0.903 0.000 1.152 61 T HN 0.211 nan 8.240 nan 0.000 0.517 62 S N 1.034 116.485 115.700 -0.414 0.000 2.703 62 S HA 0.385 4.855 4.470 0.000 0.000 0.273 62 S C -0.369 174.121 174.600 -0.183 0.000 1.178 62 S CA -0.349 57.776 58.200 -0.125 0.000 0.838 62 S CB 0.684 63.818 63.200 -0.111 0.000 1.178 62 S HN 0.165 nan 8.310 nan 0.000 0.494 63 N N 0.472 119.100 118.700 -0.120 0.000 2.322 63 N HA 0.219 4.959 4.740 0.000 0.000 0.194 63 N C 0.630 175.965 175.510 -0.292 0.000 1.126 63 N CA 0.344 53.297 53.050 -0.162 0.000 0.845 63 N CB -0.331 38.148 38.487 -0.013 0.000 0.976 63 N HN 0.786 nan 8.380 nan 0.000 0.475 64 G N -0.564 108.028 108.800 -0.346 0.000 2.557 64 G HA2 0.449 4.409 3.960 0.000 0.000 0.292 64 G HA3 0.449 4.409 3.960 0.000 0.000 0.292 64 G C -1.418 173.086 174.900 -0.659 0.000 1.237 64 G CA -0.695 44.224 45.100 -0.302 0.000 0.978 64 G HN 0.280 nan 8.290 nan 0.000 0.498 65 W N -1.240 120.054 121.300 -0.011 0.000 2.957 65 W HA 0.602 5.262 4.660 0.000 0.000 0.336 65 W C 0.356 176.872 176.519 -0.006 0.000 1.087 65 W CA 0.422 57.761 57.345 -0.009 0.000 1.235 65 W CB 2.135 31.590 29.460 -0.008 0.000 1.399 65 W HN 1.263 nan 8.180 nan 0.000 0.480 66 G N -0.132 108.778 108.800 0.184 0.000 2.498 66 G HA2 -0.015 3.945 3.960 0.000 0.000 0.651 66 G HA3 -0.015 3.945 3.960 0.000 0.000 0.651 66 G C -1.502 173.442 174.900 0.072 0.000 1.284 66 G CA -1.160 44.014 45.100 0.124 0.000 0.950 66 G HN 0.622 nan 8.290 nan 0.000 0.511 67 V N 1.692 121.646 119.914 0.067 0.000 2.439 67 V HA 0.442 4.562 4.120 0.000 0.000 0.271 67 V C 1.824 177.968 176.094 0.084 0.000 1.040 67 V CA 1.114 63.452 62.300 0.063 0.000 1.002 67 V CB 0.433 32.288 31.823 0.054 0.000 1.000 67 V HN 1.867 nan 8.190 nan 0.000 0.477 68 A N 4.950 127.840 122.820 0.117 0.000 1.902 68 A HA -0.027 4.293 4.320 0.000 0.000 0.217 68 A C 2.209 179.922 177.584 0.215 0.000 1.181 68 A CA 1.713 53.857 52.037 0.178 0.000 0.623 68 A CB -0.799 18.405 19.000 0.340 0.000 0.818 68 A HN 0.968 nan 8.150 nan 0.000 0.443 69 G N -0.956 107.977 108.800 0.221 0.000 2.679 69 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 69 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 69 G C 1.086 176.067 174.900 0.134 0.000 1.137 69 G CA 0.700 45.926 45.100 0.211 0.000 0.787 69 G HN 0.643 nan 8.290 nan 0.000 0.534 70 E N -0.597 119.663 120.200 0.101 0.000 2.476 70 E HA 0.271 4.621 4.350 0.000 0.000 0.191 70 E C 0.115 176.754 176.600 0.065 0.000 1.064 70 E CA -0.252 56.192 56.400 0.072 0.000 0.866 70 E CB 0.178 29.913 29.700 0.057 0.000 0.952 70 E HN 0.308 nan 8.360 nan 0.000 0.492 71 L N 0.772 122.039 121.223 0.074 0.000 2.342 71 L HA 0.356 4.696 4.340 0.000 0.000 0.271 71 L C 0.086 176.993 176.870 0.063 0.000 1.008 71 L CA -1.067 53.800 54.840 0.046 0.000 0.818 71 L CB 1.588 43.655 42.059 0.013 0.000 1.296 71 L HN -0.024 nan 8.230 nan 0.000 0.427 72 N N 0.786 119.515 118.700 0.049 0.000 2.513 72 N HA -0.015 4.725 4.740 0.000 0.000 0.274 72 N C 0.629 176.190 175.510 0.085 0.000 1.189 72 N CA -0.218 52.884 53.050 0.087 0.000 0.975 72 N CB 1.507 40.034 38.487 0.068 0.000 1.157 72 N HN 0.768 nan 8.380 nan 0.000 0.465 73 W N 1.840 123.097 121.300 -0.071 0.000 2.305 73 W HA -0.353 4.307 4.660 0.000 0.000 0.308 73 W C 1.778 178.243 176.519 -0.091 0.000 1.226 73 W CA 1.661 58.938 57.345 -0.113 0.000 1.253 73 W CB 0.128 29.548 29.460 -0.068 0.000 1.146 73 W HN 0.628 nan 8.180 nan 0.000 0.507 74 Q N 1.743 121.517 119.800 -0.044 0.000 2.105 74 Q HA -0.338 4.002 4.340 0.000 0.000 0.217 74 Q C 1.351 177.201 176.000 -0.250 0.000 1.029 74 Q CA 3.353 59.080 55.803 -0.127 0.000 0.899 74 Q CB -1.078 27.642 28.738 -0.031 0.000 1.000 74 Q HN 0.563 nan 8.270 nan 0.000 0.414 75 D N -1.647 118.626 120.400 -0.212 0.000 2.389 75 D HA 0.034 4.674 4.640 0.000 0.000 0.206 75 D C 1.723 177.849 176.300 -0.290 0.000 1.055 75 D CA 0.127 54.001 54.000 -0.210 0.000 0.856 75 D CB -0.453 40.281 40.800 -0.110 0.000 0.957 75 D HN 0.411 nan 8.370 nan 0.000 0.509 76 L N -0.175 120.804 121.223 -0.407 0.000 2.201 76 L HA -0.048 4.292 4.340 0.000 0.000 0.212 76 L C 1.958 178.374 176.870 -0.756 0.000 1.105 76 L CA 0.346 54.864 54.840 -0.535 0.000 0.775 76 L CB -0.225 41.466 42.059 -0.613 0.000 0.913 76 L HN 0.111 nan 8.230 nan 0.000 0.440 77 L N -0.017 120.597 121.223 -1.015 0.000 2.187 77 L HA -0.193 4.147 4.340 0.000 0.000 0.213 77 L C 2.500 179.125 176.870 -0.409 0.000 1.100 77 L CA 1.715 56.045 54.840 -0.849 0.000 0.765 77 L CB -0.526 41.065 42.059 -0.780 0.000 0.904 77 L HN 0.161 nan 8.230 nan 0.000 0.437 78 R N -1.631 118.683 120.500 -0.311 0.000 2.299 78 R HA 0.101 4.441 4.340 0.000 0.000 0.197 78 R C 0.311 176.530 176.300 -0.134 0.000 0.971 78 R CA -0.149 55.845 56.100 -0.176 0.000 1.030 78 R CB -0.063 30.159 30.300 -0.129 0.000 0.932 78 R HN 0.107 nan 8.270 nan 0.000 0.477 79 V N 2.339 122.154 119.914 -0.165 0.000 2.637 79 V HA -0.046 4.074 4.120 0.000 0.000 0.296 79 V C 0.315 176.380 176.094 -0.048 0.000 1.046 79 V CA -0.137 62.101 62.300 -0.103 0.000 1.066 79 V CB 1.136 32.886 31.823 -0.123 0.000 0.968 79 V HN 0.067 nan 8.190 nan 0.000 0.483 80 D N 4.217 124.613 120.400 -0.006 0.000 2.441 80 D HA 0.340 4.980 4.640 0.000 0.000 0.221 80 D C 0.544 176.908 176.300 0.106 0.000 1.156 80 D CA -0.238 53.791 54.000 0.049 0.000 0.896 80 D CB 1.351 42.186 40.800 0.057 0.000 1.028 80 D HN 0.638 nan 8.370 nan 0.000 0.509 81 A N 2.636 125.533 122.820 0.129 0.000 2.411 81 A HA 0.440 4.760 4.320 0.000 0.000 0.251 81 A C 1.344 179.144 177.584 0.359 0.000 1.317 81 A CA 0.297 52.468 52.037 0.222 0.000 0.904 81 A CB 0.261 19.358 19.000 0.162 0.000 0.993 81 A HN 0.565 nan 8.150 nan 0.000 0.504 82 G N -1.948 107.001 108.800 0.249 0.000 2.709 82 G HA2 0.098 4.058 3.960 0.000 0.000 0.197 82 G HA3 0.098 4.058 3.960 0.000 0.000 0.197 82 G C 1.403 176.270 174.900 -0.055 0.000 1.111 82 G CA 0.926 46.055 45.100 0.048 0.000 0.716 82 G HN 0.329 nan 8.290 nan 0.000 0.754 83 S N 1.141 116.901 115.700 0.100 0.000 2.387 83 S HA -0.145 4.325 4.470 0.000 0.000 0.230 83 S C 2.009 176.637 174.600 0.046 0.000 1.035 83 S CA 1.715 59.967 58.200 0.086 0.000 1.014 83 S CB -0.466 62.800 63.200 0.111 0.000 0.836 83 S HN 0.738 nan 8.310 nan 0.000 0.466 84 W N 0.553 121.889 121.300 0.060 0.000 2.364 84 W HA -0.195 4.465 4.660 0.000 0.000 0.281 84 W C 1.831 178.381 176.519 0.051 0.000 1.219 84 W CA 0.865 58.229 57.345 0.031 0.000 1.220 84 W CB -1.153 28.305 29.460 -0.004 0.000 1.127 84 W HN 0.393 nan 8.180 nan 0.000 0.556 85 Y N 2.780 122.361 120.300 -1.200 0.000 2.176 85 Y HA 0.020 4.570 4.550 0.000 0.000 0.291 85 Y C 1.336 176.998 175.900 -0.397 0.000 1.122 85 Y CA 2.513 59.926 58.100 -1.145 0.000 1.128 85 Y CB -0.042 37.562 38.460 -1.427 0.000 1.005 85 Y HN -0.024 nan 8.280 nan 0.000 0.509 86 S N -1.697 113.989 115.700 -0.023 0.000 2.597 86 S HA 0.241 4.711 4.470 0.000 0.000 0.274 86 S C -0.338 174.344 174.600 0.137 0.000 1.132 86 S CA -0.864 57.380 58.200 0.073 0.000 0.835 86 S CB 1.226 64.547 63.200 0.203 0.000 1.092 86 S HN 0.188 nan 8.310 nan 0.000 0.457 87 K N 0.626 121.060 120.400 0.057 0.000 2.442 87 K HA 0.048 4.368 4.320 0.000 0.000 0.198 87 K C 2.030 178.628 176.600 -0.003 0.000 1.042 87 K CA 1.071 57.376 56.287 0.030 0.000 0.958 87 K CB -0.441 32.063 32.500 0.007 0.000 0.766 87 K HN 0.674 nan 8.250 nan 0.000 0.474 88 A N 0.581 123.370 122.820 -0.051 0.000 2.067 88 A HA -0.066 4.254 4.320 0.000 0.000 0.219 88 A C 1.202 178.551 177.584 -0.391 0.000 1.158 88 A CA 0.933 52.801 52.037 -0.282 0.000 0.661 88 A CB -0.306 18.391 19.000 -0.505 0.000 0.801 88 A HN 0.222 nan 8.150 nan 0.000 0.452 89 F N -0.597 119.338 119.950 -0.025 0.000 2.668 89 F HA 0.238 4.765 4.527 0.000 0.000 0.297 89 F C 1.579 177.366 175.800 -0.021 0.000 1.124 89 F CA -0.073 57.905 58.000 -0.038 0.000 1.353 89 F CB 0.186 39.139 39.000 -0.080 0.000 0.992 89 F HN 0.062 nan 8.300 nan 0.000 0.524 90 K N 1.535 121.990 120.400 0.092 0.000 2.117 90 K HA -0.250 4.070 4.320 0.000 0.000 0.215 90 K C 2.293 178.934 176.600 0.069 0.000 1.053 90 K CA 2.017 58.343 56.287 0.065 0.000 0.935 90 K CB -0.984 31.531 32.500 0.024 0.000 0.719 90 K HN 0.367 nan 8.250 nan 0.000 0.460 91 G N -0.077 108.759 108.800 0.060 0.000 2.505 91 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 91 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 91 G C 0.328 175.269 174.900 0.068 0.000 1.145 91 G CA 0.783 45.915 45.100 0.054 0.000 0.761 91 G HN 0.459 nan 8.290 nan 0.000 0.571 92 E N 1.673 121.937 120.200 0.106 0.000 2.324 92 E HA 0.313 4.663 4.350 0.000 0.000 0.271 92 E C -2.123 174.526 176.600 0.082 0.000 1.028 92 E CA -2.132 54.333 56.400 0.108 0.000 0.890 92 E CB 1.215 31.000 29.700 0.140 0.000 1.004 92 E HN 0.142 nan 8.360 nan 0.000 0.431 93 P HA 0.165 nan 4.420 nan 0.000 0.282 93 P C -0.628 176.732 177.300 0.099 0.000 1.259 93 P CA -0.472 62.659 63.100 0.052 0.000 0.826 93 P CB 0.627 32.355 31.700 0.047 0.000 1.064 94 L N 3.064 124.348 121.223 0.102 0.000 2.477 94 L HA 0.196 4.536 4.340 0.000 0.000 0.272 94 L C -1.647 175.422 176.870 0.332 0.000 1.157 94 L CA -1.340 53.632 54.840 0.220 0.000 0.889 94 L CB -0.370 41.809 42.059 0.199 0.000 1.158 94 L HN 0.242 nan 8.230 nan 0.000 0.473 95 P HA 0.248 nan 4.420 nan 0.000 0.288 95 P C -0.528 176.904 177.300 0.219 0.000 1.267 95 P CA -0.576 62.655 63.100 0.218 0.000 0.815 95 P CB 1.286 33.038 31.700 0.087 0.000 0.989 96 L N 2.870 124.163 121.223 0.116 0.000 2.452 96 L HA 0.054 4.394 4.340 0.000 0.000 0.267 96 L C 2.180 179.032 176.870 -0.030 0.000 1.188 96 L CA -0.561 54.242 54.840 -0.061 0.000 0.821 96 L CB 0.160 42.107 42.059 -0.187 0.000 1.102 96 L HN 0.324 nan 8.230 nan 0.000 0.470 97 L N 1.727 122.937 121.223 -0.022 0.000 2.079 97 L HA -0.208 4.132 4.340 0.000 0.000 0.210 97 L C 2.584 179.468 176.870 0.023 0.000 1.081 97 L CA 2.155 57.017 54.840 0.038 0.000 0.752 97 L CB -0.482 41.648 42.059 0.120 0.000 0.896 97 L HN 0.910 nan 8.230 nan 0.000 0.433 98 S N -1.179 114.506 115.700 -0.025 0.000 2.353 98 S HA -0.303 4.167 4.470 0.000 0.000 0.222 98 S C 1.871 176.415 174.600 -0.093 0.000 1.035 98 S CA 1.374 59.534 58.200 -0.066 0.000 1.025 98 S CB -0.871 62.290 63.200 -0.064 0.000 0.902 98 S HN 0.668 nan 8.310 nan 0.000 0.440 99 Q N 0.734 120.496 119.800 -0.063 0.000 2.077 99 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 99 Q C 2.470 178.419 176.000 -0.086 0.000 0.989 99 Q CA 1.920 57.690 55.803 -0.055 0.000 0.853 99 Q CB -0.753 27.981 28.738 -0.007 0.000 0.907 99 Q HN 0.528 nan 8.270 nan 0.000 0.418 100 V N 1.043 120.893 119.914 -0.107 0.000 2.332 100 V HA -0.304 3.816 4.120 0.000 0.000 0.248 100 V C 2.305 178.321 176.094 -0.130 0.000 1.055 100 V CA 1.798 64.001 62.300 -0.161 0.000 1.038 100 V CB -1.080 30.528 31.823 -0.358 0.000 0.651 100 V HN 0.432 nan 8.190 nan 0.000 0.450 101 A N 0.112 122.805 122.820 -0.213 0.000 1.902 101 A HA -0.275 4.045 4.320 0.000 0.000 0.217 101 A C 2.212 179.540 177.584 -0.427 0.000 1.181 101 A CA 2.142 53.812 52.037 -0.611 0.000 0.623 101 A CB -0.516 17.962 19.000 -0.869 0.000 0.818 101 A HN 0.579 nan 8.150 nan 0.000 0.443 102 E N -0.059 119.981 120.200 -0.266 0.000 2.051 102 E HA -0.180 4.170 4.350 0.000 0.000 0.192 102 E C 2.126 178.634 176.600 -0.154 0.000 0.991 102 E CA 1.293 57.576 56.400 -0.195 0.000 0.799 102 E CB -0.206 29.410 29.700 -0.140 0.000 0.748 102 E HN 0.339 nan 8.360 nan 0.000 0.449 103 R N -0.102 120.334 120.500 -0.107 0.000 2.152 103 R HA -0.065 4.275 4.340 0.000 0.000 0.232 103 R C 2.424 178.726 176.300 0.003 0.000 1.117 103 R CA 1.094 57.159 56.100 -0.058 0.000 0.981 103 R CB -1.272 29.051 30.300 0.038 0.000 0.870 103 R HN 0.364 nan 8.270 nan 0.000 0.451 104 C N -0.359 118.950 119.300 0.014 0.000 2.446 104 C HA -0.004 4.456 4.460 0.000 0.000 0.277 104 C C 2.769 177.774 174.990 0.025 0.000 1.275 104 C CA 0.294 59.369 59.018 0.096 0.000 1.727 104 C CB -0.729 27.115 27.740 0.173 0.000 2.010 104 C HN 0.484 nan 8.230 nan 0.000 0.486 105 R N 1.086 121.536 120.500 -0.084 0.000 2.080 105 R HA -0.163 4.177 4.340 0.000 0.000 0.236 105 R C 2.168 178.417 176.300 -0.085 0.000 1.137 105 R CA 1.802 57.848 56.100 -0.089 0.000 0.943 105 R CB -0.342 29.875 30.300 -0.138 0.000 0.846 105 R HN 0.604 nan 8.270 nan 0.000 0.431 106 E N -0.755 119.348 120.200 -0.162 0.000 2.086 106 E HA -0.242 4.108 4.350 0.000 0.000 0.200 106 E C 1.389 177.846 176.600 -0.238 0.000 1.012 106 E CA 1.869 58.114 56.400 -0.257 0.000 0.812 106 E CB -0.191 29.242 29.700 -0.445 0.000 0.743 106 E HN 0.649 nan 8.360 nan 0.000 0.453 107 H N -0.489 118.592 119.070 0.019 0.000 2.538 107 H HA 0.260 4.816 4.556 0.000 0.000 0.286 107 H C 0.768 176.126 175.328 0.049 0.000 1.035 107 H CA -0.273 55.797 56.048 0.037 0.000 1.169 107 H CB 0.367 30.161 29.762 0.052 0.000 1.417 107 H HN 0.245 nan 8.280 nan 0.000 0.567 112 N N 3.408 121.835 118.700 -0.455 0.000 2.462 112 N HA 0.440 5.180 4.740 0.000 0.000 0.242 112 N C -0.661 174.390 175.510 -0.764 0.000 1.010 112 N CA -0.440 52.298 53.050 -0.520 0.000 0.939 112 N CB 0.313 38.593 38.487 -0.346 0.000 1.127 112 N HN 0.585 nan 8.380 nan 0.000 0.509 113 I N 2.879 123.007 120.570 -0.736 0.000 2.308 113 I HA 0.035 4.205 4.170 0.000 0.000 0.293 113 I C 0.654 176.512 176.117 -0.431 0.000 1.078 113 I CA -0.297 60.557 61.300 -0.742 0.000 1.292 113 I CB 0.543 38.265 38.000 -0.463 0.000 1.423 113 I HN 0.536 nan 8.210 nan 0.000 0.493 114 E N 7.780 127.766 120.200 -0.357 0.000 2.257 114 E HA 0.237 4.587 4.350 0.000 0.000 0.278 114 E C -0.520 175.999 176.600 -0.135 0.000 1.049 114 E CA -0.553 55.729 56.400 -0.196 0.000 0.876 114 E CB 0.731 30.368 29.700 -0.104 0.000 1.035 114 E HN 0.511 nan 8.360 nan 0.000 0.419 115 I N 5.509 126.004 120.570 -0.126 0.000 2.436 115 I HA 0.096 4.266 4.170 0.000 0.000 0.289 115 I C 0.527 176.607 176.117 -0.063 0.000 1.083 115 I CA -0.017 61.228 61.300 -0.092 0.000 1.372 115 I CB 0.467 38.414 38.000 -0.089 0.000 1.408 115 I HN 0.299 nan 8.210 nan 0.000 0.516 116 K N 8.902 129.258 120.400 -0.073 0.000 2.842 116 K HA 0.413 4.733 4.320 0.000 0.000 0.176 116 K C -2.691 173.839 176.600 -0.117 0.000 1.080 116 K CA -1.988 54.249 56.287 -0.084 0.000 0.954 116 K CB 0.997 33.434 32.500 -0.106 0.000 1.203 116 K HN 0.157 nan 8.250 nan 0.000 0.611 117 P HA 0.122 nan 4.420 nan 0.000 0.272 117 P C -0.340 176.912 177.300 -0.080 0.000 1.230 117 P CA -0.138 62.915 63.100 -0.079 0.000 0.788 117 P CB 0.499 32.169 31.700 -0.050 0.000 0.949 118 T N 1.522 116.040 114.554 -0.060 0.000 2.940 118 T HA 0.096 4.446 4.350 0.000 0.000 0.309 118 T C 0.283 174.964 174.700 -0.032 0.000 1.056 118 T CA 0.205 62.281 62.100 -0.039 0.000 1.137 118 T CB -0.503 68.365 68.868 -0.001 0.000 0.976 118 T HN 0.334 nan 8.240 nan 0.000 0.547 119 T N 2.817 117.351 114.554 -0.033 0.000 2.934 119 T HA 0.348 4.698 4.350 0.000 0.000 0.306 119 T C 1.528 176.219 174.700 -0.015 0.000 1.042 119 T CA 0.726 62.809 62.100 -0.028 0.000 1.145 119 T CB 0.163 69.014 68.868 -0.028 0.000 0.982 119 T HN 1.021 nan 8.240 nan 0.000 0.544 120 G N 2.462 111.254 108.800 -0.014 0.000 2.153 120 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 120 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 120 G C 0.553 175.450 174.900 -0.005 0.000 0.994 120 G CA 0.563 45.658 45.100 -0.007 0.000 0.698 120 G HN 1.265 nan 8.290 nan 0.000 0.521 121 T N -3.448 111.100 114.554 -0.008 0.000 3.393 121 T HA 0.551 4.901 4.350 0.000 0.000 0.298 121 T C 1.984 176.677 174.700 -0.012 0.000 1.004 121 T CA 0.891 62.987 62.100 -0.006 0.000 0.956 121 T CB 0.602 69.470 68.868 -0.001 0.000 1.182 121 T HN 1.146 nan 8.240 nan 0.000 0.497 122 G N 3.195 111.986 108.800 -0.014 0.000 2.628 122 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 122 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 122 G C -0.647 174.243 174.900 -0.017 0.000 1.240 122 G CA 1.168 46.258 45.100 -0.017 0.000 0.792 122 G HN 0.468 nan 8.290 nan 0.000 0.593 123 P HA -0.087 nan 4.420 nan 0.000 0.215 123 P C 2.074 179.368 177.300 -0.010 0.000 1.157 123 P CA 0.783 63.877 63.100 -0.011 0.000 0.874 123 P CB -0.158 31.537 31.700 -0.007 0.000 0.790 124 L N -0.896 120.322 121.223 -0.007 0.000 2.056 124 L HA -0.112 4.228 4.340 0.000 0.000 0.207 124 L C 2.011 178.876 176.870 -0.008 0.000 1.078 124 L CA 2.248 57.086 54.840 -0.004 0.000 0.749 124 L CB -1.705 40.355 42.059 0.002 0.000 0.901 124 L HN -0.060 nan 8.230 nan 0.000 0.433 125 T N -0.423 114.122 114.554 -0.015 0.000 2.652 125 T HA -0.126 4.224 4.350 0.000 0.000 0.267 125 T C 1.708 176.390 174.700 -0.029 0.000 1.039 125 T CA 1.431 63.516 62.100 -0.026 0.000 1.153 125 T CB -1.071 67.774 68.868 -0.038 0.000 0.863 125 T HN 0.578 nan 8.240 nan 0.000 0.428 126 G N 1.720 110.502 108.800 -0.030 0.000 2.418 126 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 126 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 126 G C 0.802 175.685 174.900 -0.028 0.000 1.158 126 G CA 0.522 45.601 45.100 -0.035 0.000 0.771 126 G HN 0.492 nan 8.290 nan 0.000 0.545 130 A N 0.564 123.371 122.820 -0.021 0.000 1.865 130 A HA -0.164 4.156 4.320 0.000 0.000 0.217 130 A C 1.925 179.512 177.584 0.004 0.000 1.191 130 A CA 2.460 54.484 52.037 -0.022 0.000 0.623 130 A CB -0.510 18.476 19.000 -0.024 0.000 0.826 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 L N -0.480 120.750 121.223 0.011 0.000 2.042 131 L HA -0.141 4.199 4.340 0.000 0.000 0.210 131 L C 2.989 179.885 176.870 0.044 0.000 1.076 131 L CA 1.962 56.817 54.840 0.024 0.000 0.749 131 L CB -1.411 40.658 42.059 0.017 0.000 0.893 131 L HN 0.438 nan 8.230 nan 0.000 0.432 132 A N -0.915 121.934 122.820 0.049 0.000 1.930 132 A HA -0.061 4.259 4.320 0.000 0.000 0.217 132 A C 2.507 180.181 177.584 0.149 0.000 1.175 132 A CA 1.541 53.625 52.037 0.078 0.000 0.627 132 A CB -0.738 18.301 19.000 0.065 0.000 0.815 132 A HN 0.378 nan 8.150 nan 0.000 0.443 133 A N 0.146 123.049 122.820 0.137 0.000 1.865 133 A HA -0.219 4.101 4.320 0.000 0.000 0.217 133 A C 2.222 179.944 177.584 0.230 0.000 1.191 133 A CA 2.001 54.150 52.037 0.186 0.000 0.623 133 A CB -0.659 18.320 19.000 -0.035 0.000 0.826 133 A HN 0.578 nan 8.150 nan 0.000 0.444 134 R N -0.626 119.946 120.500 0.120 0.000 2.133 134 R HA -0.291 4.049 4.340 0.000 0.000 0.245 134 R C 2.452 178.836 176.300 0.141 0.000 1.137 134 R CA 2.417 58.585 56.100 0.112 0.000 0.947 134 R CB -0.411 29.927 30.300 0.065 0.000 0.865 134 R HN 0.731 nan 8.270 nan 0.000 0.437 135 Q N -0.065 119.808 119.800 0.122 0.000 2.083 135 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 135 Q C 2.200 178.258 176.000 0.097 0.000 0.969 135 Q CA 1.331 57.188 55.803 0.090 0.000 0.838 135 Q CB 0.083 28.857 28.738 0.059 0.000 0.900 135 Q HN 0.468 nan 8.270 nan 0.000 0.436 136 L N -0.984 120.329 121.223 0.151 0.000 2.313 136 L HA -0.051 4.289 4.340 0.000 0.000 0.214 136 L C 1.505 178.358 176.870 -0.027 0.000 1.119 136 L CA 0.303 55.173 54.840 0.050 0.000 0.809 136 L CB -0.140 41.951 42.059 0.052 0.000 0.933 136 L HN 0.393 nan 8.230 nan 0.000 0.449 137 W N 0.923 122.238 121.300 0.025 0.000 3.194 137 W HA 0.349 5.009 4.660 -0.000 0.000 0.408 137 W C 0.558 177.090 176.519 0.023 0.000 1.072 137 W CA -0.714 56.650 57.345 0.030 0.000 1.953 137 W CB 0.137 29.623 29.460 0.043 0.000 1.091 137 W HN -0.026 nan 8.180 nan 0.000 0.699 138 A N 1.031 123.930 122.820 0.132 0.000 2.484 138 A HA 0.491 4.811 4.320 0.000 0.000 0.268 138 A C 0.851 178.459 177.584 0.039 0.000 1.114 138 A CA 1.292 53.376 52.037 0.079 0.000 0.780 138 A CB -0.410 18.619 19.000 0.048 0.000 1.061 138 A HN 0.502 nan 8.150 nan 0.000 0.505 142 P HA 0.206 nan 4.420 nan 0.000 0.265 142 P C -2.498 174.830 177.300 0.046 0.000 1.187 142 P CA -0.814 62.342 63.100 0.092 0.000 0.766 142 P CB -0.130 31.606 31.700 0.059 0.000 0.820 143 P HA 0.140 nan 4.420 nan 0.000 0.282 143 P C -0.897 176.207 177.300 -0.328 0.000 1.249 143 P CA -0.440 62.354 63.100 -0.511 0.000 0.806 143 P CB 0.615 31.629 31.700 -1.143 0.000 0.984 144 L N 4.076 125.025 121.223 -0.457 0.000 2.278 144 L HA 0.251 4.591 4.340 0.000 0.000 0.287 144 L C -0.780 175.898 176.870 -0.321 0.000 1.072 144 L CA -0.394 54.216 54.840 -0.384 0.000 0.819 144 L CB -0.477 41.183 42.059 -0.665 0.000 1.176 144 L HN 0.139 nan 8.230 nan 0.000 0.435 145 L N 5.188 126.276 121.223 -0.225 0.000 2.276 145 L HA 0.589 4.929 4.340 0.000 0.000 0.286 145 L C 0.253 176.983 176.870 -0.234 0.000 1.061 145 L CA 0.280 54.984 54.840 -0.226 0.000 0.807 145 L CB 0.983 42.941 42.059 -0.170 0.000 1.177 145 L HN 0.873 nan 8.230 nan 0.000 0.429 146 S N 1.418 116.958 115.700 -0.267 0.000 2.627 146 S HA 0.938 5.408 4.470 0.000 0.000 0.283 146 S C -0.596 173.849 174.600 -0.259 0.000 1.127 146 S CA -0.768 57.226 58.200 -0.342 0.000 0.863 146 S CB 2.196 65.082 63.200 -0.522 0.000 1.121 146 S HN 0.534 nan 8.310 nan 0.000 0.479 147 S N -0.578 114.957 115.700 -0.275 0.000 2.558 147 S HA 0.522 4.992 4.470 0.000 0.000 0.277 147 S C -0.913 173.574 174.600 -0.188 0.000 1.143 147 S CA -0.715 57.384 58.200 -0.169 0.000 0.865 147 S CB 0.423 63.568 63.200 -0.091 0.000 1.102 147 S HN 0.599 nan 8.310 nan 0.000 0.454 148 F N 1.667 121.575 119.950 -0.069 0.000 2.558 148 F HA 0.255 4.782 4.527 0.000 0.000 0.298 148 F C 1.302 177.079 175.800 -0.039 0.000 1.119 148 F CA 0.477 58.454 58.000 -0.038 0.000 1.451 148 F CB 0.289 39.276 39.000 -0.022 0.000 1.091 148 F HN 0.418 nan 8.300 nan 0.000 0.563 149 E N 0.605 120.875 120.200 0.117 0.000 2.200 149 E HA 0.184 4.534 4.350 0.000 0.000 0.283 149 E C 1.098 177.704 176.600 0.010 0.000 1.015 149 E CA -0.102 56.330 56.400 0.054 0.000 0.819 149 E CB 1.645 31.360 29.700 0.026 0.000 1.081 149 E HN 0.248 nan 8.360 nan 0.000 0.397 150 I N 2.196 122.771 120.570 0.009 0.000 2.286 150 I HA -0.257 3.913 4.170 0.000 0.000 0.245 150 I C 1.745 177.853 176.117 -0.014 0.000 1.104 150 I CA 0.990 62.285 61.300 -0.008 0.000 1.397 150 I CB -0.096 37.901 38.000 -0.004 0.000 1.072 150 I HN 0.456 nan 8.210 nan 0.000 0.417 151 D N 1.804 122.198 120.400 -0.009 0.000 2.149 151 D HA -0.283 4.357 4.640 0.000 0.000 0.194 151 D C 2.126 178.415 176.300 -0.018 0.000 1.001 151 D CA 1.741 55.734 54.000 -0.012 0.000 0.849 151 D CB -0.470 40.325 40.800 -0.009 0.000 0.939 151 D HN 0.435 nan 8.370 nan 0.000 0.449 152 A N 1.070 123.878 122.820 -0.021 0.000 1.898 152 A HA -0.052 4.268 4.320 0.000 0.000 0.216 152 A C 2.559 180.119 177.584 -0.040 0.000 1.181 152 A CA 0.778 52.796 52.037 -0.031 0.000 0.620 152 A CB -0.835 18.144 19.000 -0.034 0.000 0.819 152 A HN 0.189 nan 8.150 nan 0.000 0.442 153 L N -0.782 120.413 121.223 -0.045 0.000 2.093 153 L HA -0.198 4.142 4.340 0.000 0.000 0.208 153 L C 2.602 179.449 176.870 -0.038 0.000 1.085 153 L CA 1.551 56.359 54.840 -0.054 0.000 0.755 153 L CB -0.501 41.520 42.059 -0.064 0.000 0.904 153 L HN 0.472 nan 8.230 nan 0.000 0.435 154 E N -0.045 120.137 120.200 -0.029 0.000 2.058 154 E HA -0.258 4.092 4.350 0.000 0.000 0.194 154 E C 2.255 178.843 176.600 -0.020 0.000 0.997 154 E CA 1.332 57.719 56.400 -0.022 0.000 0.801 154 E CB -0.172 29.517 29.700 -0.017 0.000 0.746 154 E HN 0.514 nan 8.360 nan 0.000 0.450 155 A N 0.995 123.803 122.820 -0.021 0.000 1.969 155 A HA -0.027 4.293 4.320 0.000 0.000 0.218 155 A C 2.298 179.869 177.584 -0.020 0.000 1.169 155 A CA 1.415 53.441 52.037 -0.018 0.000 0.635 155 A CB -0.427 18.563 19.000 -0.017 0.000 0.810 155 A HN 0.296 nan 8.150 nan 0.000 0.445 156 A N -0.841 121.962 122.820 -0.029 0.000 1.898 156 A HA -0.191 4.129 4.320 0.000 0.000 0.216 156 A C 2.170 179.739 177.584 -0.025 0.000 1.181 156 A CA 1.638 53.655 52.037 -0.033 0.000 0.620 156 A CB -0.546 18.424 19.000 -0.051 0.000 0.819 156 A HN 0.620 nan 8.150 nan 0.000 0.442 157 Q N -0.972 118.814 119.800 -0.024 0.000 2.030 157 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 157 Q C 2.293 178.287 176.000 -0.010 0.000 0.986 157 Q CA 1.845 57.639 55.803 -0.016 0.000 0.843 157 Q CB -0.158 28.571 28.738 -0.016 0.000 0.904 157 Q HN 0.644 nan 8.270 nan 0.000 0.420 158 Q N -0.415 119.379 119.800 -0.010 0.000 2.050 158 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 158 Q C 1.929 177.927 176.000 -0.004 0.000 0.980 158 Q CA 1.578 57.377 55.803 -0.006 0.000 0.840 158 Q CB -0.510 28.224 28.738 -0.006 0.000 0.898 158 Q HN 0.446 nan 8.270 nan 0.000 0.424 159 A N 0.517 123.333 122.820 -0.005 0.000 1.897 159 A HA 0.203 4.523 4.320 0.000 0.000 0.215 159 A C 1.218 178.803 177.584 0.001 0.000 1.181 159 A CA 1.370 53.406 52.037 -0.002 0.000 0.620 159 A CB -0.017 18.981 19.000 -0.004 0.000 0.821 159 A HN 0.251 nan 8.150 nan 0.000 0.443 160 A N -0.982 121.836 122.820 -0.003 0.000 3.266 160 A HA 0.607 4.927 4.320 0.000 0.000 0.310 160 A C -2.032 175.551 177.584 -0.001 0.000 1.066 160 A CA -0.875 51.163 52.037 0.000 0.000 0.839 160 A CB 0.469 19.468 19.000 -0.001 0.000 1.192 160 A HN 0.130 nan 8.150 nan 0.000 0.496 161 P HA -0.158 nan 4.420 nan 0.000 0.219 161 P C 1.598 178.904 177.300 0.011 0.000 1.150 161 P CA 1.337 64.439 63.100 0.004 0.000 0.814 161 P CB 0.310 32.014 31.700 0.006 0.000 0.787 162 E N 0.360 120.569 120.200 0.014 0.000 2.085 162 E HA -0.150 4.200 4.350 0.000 0.000 0.194 162 E C 0.467 177.081 176.600 0.023 0.000 0.994 162 E CA 0.912 57.325 56.400 0.021 0.000 0.801 162 E CB -1.321 28.393 29.700 0.023 0.000 0.743 162 E HN 0.114 nan 8.360 nan 0.000 0.453 163 L N 4.219 125.450 121.223 0.014 0.000 2.584 163 L HA 0.093 4.433 4.340 0.000 0.000 0.272 163 L C -1.970 174.907 176.870 0.012 0.000 1.195 163 L CA -1.330 53.512 54.840 0.004 0.000 0.920 163 L CB -0.489 41.553 42.059 -0.028 0.000 1.173 163 L HN 0.056 nan 8.230 nan 0.000 0.489 164 P HA 0.135 nan 4.420 nan 0.000 0.269 164 P C -0.634 176.684 177.300 0.031 0.000 1.209 164 P CA -0.095 63.056 63.100 0.084 0.000 0.776 164 P CB 0.593 32.409 31.700 0.193 0.000 0.876 165 R N 0.875 121.394 120.500 0.032 0.000 2.621 165 R HA 0.708 5.049 4.340 0.000 0.000 0.292 165 R C 0.056 176.326 176.300 -0.049 0.000 0.969 165 R CA -0.717 55.358 56.100 -0.041 0.000 0.887 165 R CB 2.441 32.711 30.300 -0.050 0.000 1.180 165 R HN 0.588 nan 8.270 nan 0.000 0.450 166 G N 1.648 110.320 108.800 -0.214 0.000 2.482 166 G HA2 0.524 4.484 3.960 0.000 0.000 0.317 166 G HA3 0.524 4.484 3.960 0.000 0.000 0.317 166 G C -1.705 172.900 174.900 -0.491 0.000 1.241 166 G CA -0.571 44.293 45.100 -0.394 0.000 0.967 166 G HN 0.332 nan 8.290 nan 0.000 0.482 167 L N 2.043 123.075 121.223 -0.319 0.000 2.265 167 L HA 0.496 4.836 4.340 0.000 0.000 0.289 167 L C -0.488 176.218 176.870 -0.273 0.000 1.033 167 L CA -0.911 53.781 54.840 -0.246 0.000 0.814 167 L CB 1.117 43.111 42.059 -0.109 0.000 1.203 167 L HN 0.221 nan 8.230 nan 0.000 0.423 168 L N 6.396 127.366 121.223 -0.422 0.000 2.380 168 L HA 0.386 4.726 4.340 0.000 0.000 0.273 168 L C -0.407 176.229 176.870 -0.389 0.000 1.138 168 L CA 0.228 54.687 54.840 -0.635 0.000 0.832 168 L CB 0.962 42.057 42.059 -1.607 0.000 1.124 168 L HN 0.617 nan 8.230 nan 0.000 0.454 169 L N 2.991 124.178 121.223 -0.060 0.000 2.470 169 L HA 0.304 4.644 4.340 0.000 0.000 0.268 169 L C 0.263 177.386 176.870 0.422 0.000 0.964 169 L CA -0.196 54.774 54.840 0.217 0.000 0.839 169 L CB 2.385 44.496 42.059 0.086 0.000 1.276 169 L HN 0.447 nan 8.230 nan 0.000 0.403 170 D N 0.131 120.846 120.400 0.524 0.000 2.338 170 D HA 0.061 4.701 4.640 0.000 0.000 0.208 170 D C 0.372 176.800 176.300 0.213 0.000 0.997 170 D CA 0.736 54.974 54.000 0.396 0.000 0.880 170 D CB 0.778 41.780 40.800 0.336 0.000 0.980 170 D HN 0.337 nan 8.370 nan 0.000 0.509 171 E N -0.634 119.686 120.200 0.200 0.000 2.254 171 E HA 0.187 4.537 4.350 0.000 0.000 0.258 171 E C -0.685 176.057 176.600 0.236 0.000 1.033 171 E CA -0.715 55.793 56.400 0.181 0.000 0.893 171 E CB 0.515 30.299 29.700 0.141 0.000 1.204 171 E HN 0.138 nan 8.360 nan 0.000 0.425 172 W N 1.310 122.638 121.300 0.047 0.000 2.496 172 W HA 0.383 5.043 4.660 0.000 0.000 0.327 172 W C -0.623 175.949 176.519 0.088 0.000 1.086 172 W CA -0.376 56.998 57.345 0.049 0.000 1.222 172 W CB 1.026 30.500 29.460 0.024 0.000 1.304 172 W HN 0.287 nan 8.180 nan 0.000 0.547 173 R N 3.654 123.854 120.500 -0.499 0.000 2.480 173 R HA 0.097 4.437 4.340 0.000 0.000 0.306 173 R C 0.820 176.967 176.300 -0.256 0.000 0.958 173 R CA -0.639 55.315 56.100 -0.243 0.000 0.861 173 R CB 1.840 32.047 30.300 -0.155 0.000 1.171 173 R HN 0.456 nan 8.270 nan 0.000 0.445 174 D N 1.332 121.715 120.400 -0.030 0.000 2.144 174 D HA -0.161 4.479 4.640 0.000 0.000 0.199 174 D C 0.786 177.030 176.300 -0.093 0.000 0.984 174 D CA 1.511 55.542 54.000 0.052 0.000 0.834 174 D CB 0.176 41.019 40.800 0.073 0.000 0.955 174 D HN 0.603 nan 8.370 nan 0.000 0.465 175 D N 0.601 120.930 120.400 -0.119 0.000 2.352 175 D HA -0.088 4.552 4.640 0.000 0.000 0.236 175 D C 1.908 178.079 176.300 -0.215 0.000 1.148 175 D CA -0.367 53.518 54.000 -0.192 0.000 0.844 175 D CB -1.214 39.518 40.800 -0.114 0.000 0.933 175 D HN 0.485 nan 8.370 nan 0.000 0.507 176 W N 0.804 121.966 121.300 -0.229 0.000 2.331 176 W HA -0.153 4.507 4.660 0.000 0.000 0.291 176 W C 1.544 177.974 176.519 -0.148 0.000 1.214 176 W CA 0.302 57.495 57.345 -0.252 0.000 1.228 176 W CB -0.779 28.410 29.460 -0.451 0.000 1.135 176 W HN 0.074 nan 8.180 nan 0.000 0.537 177 R N 1.813 121.745 120.500 -0.947 0.000 2.066 177 R HA -0.189 4.151 4.340 0.000 0.000 0.232 177 R C 2.512 178.609 176.300 -0.338 0.000 1.131 177 R CA 2.460 58.028 56.100 -0.887 0.000 0.955 177 R CB -0.304 29.305 30.300 -1.151 0.000 0.851 177 R HN 0.298 nan 8.270 nan 0.000 0.432 178 E N 0.352 120.385 120.200 -0.279 0.000 2.072 178 E HA -0.211 4.139 4.350 0.000 0.000 0.191 178 E C 1.860 178.405 176.600 -0.092 0.000 0.985 178 E CA 1.072 57.380 56.400 -0.153 0.000 0.801 178 E CB -0.631 28.990 29.700 -0.131 0.000 0.750 178 E HN 0.222 nan 8.360 nan 0.000 0.452 179 L N 1.624 122.799 121.223 -0.080 0.000 2.017 179 L HA -0.135 4.205 4.340 0.000 0.000 0.208 179 L C 2.299 179.162 176.870 -0.013 0.000 1.073 179 L CA 2.665 57.482 54.840 -0.038 0.000 0.745 179 L CB -1.072 40.971 42.059 -0.026 0.000 0.894 179 L HN 0.475 nan 8.230 nan 0.000 0.432 180 T N -2.307 112.258 114.554 0.018 0.000 2.708 180 T HA -0.142 4.208 4.350 0.000 0.000 0.266 180 T C 1.930 176.642 174.700 0.021 0.000 1.037 180 T CA 1.153 63.281 62.100 0.045 0.000 1.146 180 T CB -1.102 67.844 68.868 0.130 0.000 0.865 180 T HN 0.383 nan 8.240 nan 0.000 0.435 181 A N 2.391 125.211 122.820 0.001 0.000 1.851 181 A HA -0.140 4.180 4.320 0.000 0.000 0.216 181 A C 2.477 180.053 177.584 -0.014 0.000 1.195 181 A CA 2.224 54.255 52.037 -0.010 0.000 0.622 181 A CB -0.999 17.979 19.000 -0.037 0.000 0.831 181 A HN 0.524 nan 8.150 nan 0.000 0.444 182 R N -1.164 119.321 120.500 -0.025 0.000 2.140 182 R HA -0.188 4.152 4.340 0.000 0.000 0.250 182 R C 1.689 177.980 176.300 -0.015 0.000 1.150 182 R CA 1.957 58.043 56.100 -0.023 0.000 0.966 182 R CB -0.348 29.934 30.300 -0.029 0.000 0.869 182 R HN 0.387 nan 8.270 nan 0.000 0.445 183 L N -0.396 120.819 121.223 -0.013 0.000 2.341 183 L HA 0.200 4.540 4.340 0.000 0.000 0.214 183 L C 1.189 178.056 176.870 -0.006 0.000 1.115 183 L CA 1.758 56.590 54.840 -0.013 0.000 0.820 183 L CB -0.613 41.434 42.059 -0.020 0.000 0.944 183 L HN 0.595 nan 8.230 nan 0.000 0.452 184 G N -0.725 108.077 108.800 0.003 0.000 2.248 184 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 184 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 184 G C 0.221 175.136 174.900 0.025 0.000 1.082 184 G CA 0.077 45.185 45.100 0.014 0.000 0.863 184 G HN 0.284 nan 8.290 nan 0.000 0.495 185 C N 0.834 120.152 119.300 0.030 0.000 2.482 185 C HA 0.412 4.872 4.460 0.000 0.000 0.378 185 C C 2.428 177.463 174.990 0.075 0.000 1.284 185 C CA -0.075 58.968 59.018 0.042 0.000 1.826 185 C CB 0.239 27.998 27.740 0.032 0.000 2.473 185 C HN 1.003 nan 8.230 nan 0.000 0.562 186 V N 3.058 123.041 119.914 0.114 0.000 2.515 186 V HA 0.025 4.145 4.120 0.000 0.000 0.250 186 V C 0.905 177.085 176.094 0.144 0.000 1.058 186 V CA 1.742 64.140 62.300 0.162 0.000 1.064 186 V CB -0.862 31.130 31.823 0.283 0.000 0.675 186 V HN 0.856 nan 8.190 nan 0.000 0.461 187 S N -0.786 115.019 115.700 0.175 0.000 2.661 187 S HA 0.787 5.257 4.470 0.000 0.000 0.285 187 S C -0.973 173.744 174.600 0.195 0.000 1.138 187 S CA -0.630 57.689 58.200 0.198 0.000 0.855 187 S CB 2.620 66.098 63.200 0.465 0.000 1.136 187 S HN 0.429 nan 8.310 nan 0.000 0.484 188 I N 0.910 121.620 120.570 0.233 0.000 2.569 188 I HA 0.473 4.643 4.170 0.000 0.000 0.290 188 I C -1.481 174.820 176.117 0.307 0.000 1.088 188 I CA -0.612 60.810 61.300 0.204 0.000 1.047 188 I CB 1.608 39.623 38.000 0.025 0.000 1.237 188 I HN 0.847 nan 8.210 nan 0.000 0.421 189 H N 7.690 126.747 119.070 -0.022 0.000 2.587 189 H HA 0.562 5.118 4.556 0.000 0.000 0.325 189 H C -1.240 174.144 175.328 0.094 0.000 1.012 189 H CA -0.840 55.226 56.048 0.030 0.000 1.213 189 H CB 1.937 31.678 29.762 -0.034 0.000 1.431 189 H HN 0.353 nan 8.280 nan 0.000 0.492 190 L N 2.690 124.020 121.223 0.179 0.000 2.431 190 L HA 0.172 4.512 4.340 0.000 0.000 0.266 190 L C 0.106 176.716 176.870 -0.433 0.000 0.978 190 L CA -0.978 53.870 54.840 0.014 0.000 0.822 190 L CB 2.216 44.298 42.059 0.039 0.000 1.310 190 L HN 0.581 nan 8.230 nan 0.000 0.409 191 N N 1.332 119.674 118.700 -0.598 0.000 2.411 191 N HA -0.104 4.636 4.740 0.000 0.000 0.265 191 N C 1.089 176.382 175.510 -0.363 0.000 1.266 191 N CA 0.442 53.037 53.050 -0.758 0.000 0.889 191 N CB 0.652 38.947 38.487 -0.319 0.000 1.069 191 N HN 0.709 nan 8.380 nan 0.000 0.476 192 H N 3.434 122.307 119.070 -0.328 0.000 2.457 192 H HA -0.022 4.534 4.556 0.000 0.000 0.297 192 H C 1.115 176.433 175.328 -0.017 0.000 1.092 192 H CA 1.291 57.268 56.048 -0.118 0.000 1.309 192 H CB 0.307 30.020 29.762 -0.082 0.000 1.382 192 H HN 0.388 nan 8.280 nan 0.000 0.535 193 K N 0.855 120.834 120.400 -0.702 0.000 2.113 193 K HA -0.121 4.199 4.320 0.000 0.000 0.208 193 K C 2.048 178.562 176.600 -0.143 0.000 1.047 193 K CA 1.288 57.340 56.287 -0.391 0.000 0.928 193 K CB -0.299 31.998 32.500 -0.337 0.000 0.716 193 K HN 0.476 nan 8.250 nan 0.000 0.446 194 L N 0.623 121.777 121.223 -0.114 0.000 2.492 194 L HA -0.026 4.314 4.340 0.000 0.000 0.223 194 L C 0.289 177.095 176.870 -0.106 0.000 1.132 194 L CA -0.171 54.626 54.840 -0.072 0.000 0.850 194 L CB -0.071 42.008 42.059 0.034 0.000 0.966 194 L HN -0.028 nan 8.230 nan 0.000 0.454 195 L N 0.422 121.638 121.223 -0.013 0.000 2.334 195 L HA 0.289 4.629 4.340 0.000 0.000 0.277 195 L C -0.141 176.800 176.870 0.117 0.000 1.075 195 L CA -0.111 54.755 54.840 0.043 0.000 0.804 195 L CB 1.121 43.291 42.059 0.185 0.000 1.174 195 L HN 0.040 nan 8.230 nan 0.000 0.438 196 D N 0.421 120.783 120.400 -0.064 0.000 2.614 196 D HA 0.287 4.927 4.640 0.000 0.000 0.264 196 D C 0.618 176.425 176.300 -0.822 0.000 1.092 196 D CA -0.757 53.064 54.000 -0.298 0.000 1.071 196 D CB 0.828 41.459 40.800 -0.281 0.000 1.443 196 D HN 0.178 nan 8.370 nan 0.000 0.528 197 K N 0.248 119.747 120.400 -1.502 0.000 2.015 197 K HA -0.182 4.138 4.320 0.000 0.000 0.216 197 K C 1.957 178.180 176.600 -0.629 0.000 1.052 197 K CA 2.591 58.032 56.287 -1.410 0.000 0.937 197 K CB -0.969 30.859 32.500 -1.120 0.000 0.719 197 K HN 0.471 nan 8.250 nan 0.000 0.446 198 A N 0.772 123.323 122.820 -0.449 0.000 1.873 198 A HA -0.243 4.077 4.320 0.000 0.000 0.218 198 A C 2.249 179.701 177.584 -0.221 0.000 1.193 198 A CA 2.167 54.041 52.037 -0.272 0.000 0.629 198 A CB -0.681 18.186 19.000 -0.221 0.000 0.826 198 A HN 0.418 nan 8.150 nan 0.000 0.447 199 R N -0.759 119.582 120.500 -0.264 0.000 2.096 199 R HA 0.003 4.343 4.340 0.000 0.000 0.235 199 R C 0.827 177.041 176.300 -0.143 0.000 1.127 199 R CA 0.803 56.755 56.100 -0.247 0.000 0.968 199 R CB -0.496 29.537 30.300 -0.446 0.000 0.861 199 R HN 0.422 nan 8.270 nan 0.000 0.440 203 L N 1.127 122.355 121.223 0.008 0.000 2.201 203 L HA 0.025 4.365 4.340 0.000 0.000 0.212 203 L C 2.415 179.292 176.870 0.011 0.000 1.105 203 L CA 0.997 55.794 54.840 -0.073 0.000 0.775 203 L CB -0.404 41.517 42.059 -0.229 0.000 0.913 203 L HN 0.111 nan 8.230 nan 0.000 0.440 204 K N 0.379 120.782 120.400 0.005 0.000 2.007 204 K HA -0.133 4.188 4.320 0.000 0.000 0.206 204 K C 1.614 178.228 176.600 0.024 0.000 1.047 204 K CA 1.441 57.727 56.287 -0.002 0.000 0.937 204 K CB -0.285 32.210 32.500 -0.009 0.000 0.718 204 K HN 0.199 nan 8.250 nan 0.000 0.438 205 D N 0.453 120.879 120.400 0.043 0.000 2.310 205 D HA -0.075 4.565 4.640 0.000 0.000 0.212 205 D C 1.273 177.619 176.300 0.076 0.000 0.965 205 D CA 0.684 54.713 54.000 0.049 0.000 0.879 205 D CB 0.001 40.829 40.800 0.045 0.000 0.921 205 D HN 0.187 nan 8.370 nan 0.000 0.510 206 A N -0.332 122.565 122.820 0.129 0.000 2.235 206 A HA 0.387 4.707 4.320 0.000 0.000 0.208 206 A C 1.810 179.464 177.584 0.116 0.000 1.172 206 A CA 0.988 53.126 52.037 0.167 0.000 0.786 206 A CB -0.368 18.856 19.000 0.374 0.000 0.804 206 A HN 0.244 nan 8.150 nan 0.000 0.479 207 G N -1.705 107.135 108.800 0.066 0.000 2.141 207 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 207 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 207 G C -0.025 174.880 174.900 0.008 0.000 0.982 207 G CA 0.282 45.399 45.100 0.030 0.000 0.662 207 G HN 0.430 nan 8.290 nan 0.000 0.527 208 L N 0.589 121.817 121.223 0.008 0.000 2.322 208 L HA 0.672 5.012 4.340 0.000 0.000 0.279 208 L C 0.751 177.540 176.870 -0.134 0.000 1.036 208 L CA -1.318 53.505 54.840 -0.028 0.000 0.807 208 L CB 1.064 43.138 42.059 0.025 0.000 1.226 208 L HN -0.040 nan 8.230 nan 0.000 0.433 209 R N 2.484 122.835 120.500 -0.248 0.000 2.441 209 R HA 0.513 4.853 4.340 0.000 0.000 0.284 209 R C -0.847 175.297 176.300 -0.259 0.000 1.070 209 R CA -0.580 55.236 56.100 -0.473 0.000 1.047 209 R CB 0.772 30.349 30.300 -1.204 0.000 1.016 209 R HN 0.348 nan 8.270 nan 0.000 0.477 210 I N 2.811 123.255 120.570 -0.211 0.000 2.406 210 I HA 0.378 4.548 4.170 0.000 0.000 0.290 210 I C -0.088 175.981 176.117 -0.079 0.000 0.999 210 I CA -0.318 60.925 61.300 -0.094 0.000 1.124 210 I CB 1.563 39.529 38.000 -0.056 0.000 1.289 210 I HN 0.275 nan 8.210 nan 0.000 0.441 211 L N 7.274 128.427 121.223 -0.117 0.000 2.334 211 L HA 0.864 5.204 4.340 0.000 0.000 0.273 211 L C -1.139 175.702 176.870 -0.049 0.000 1.013 211 L CA -0.688 54.059 54.840 -0.155 0.000 0.816 211 L CB 1.604 43.359 42.059 -0.506 0.000 1.278 211 L HN 0.410 nan 8.230 nan 0.000 0.431 212 V N 3.175 123.081 119.914 -0.014 0.000 2.735 212 V HA 0.562 4.682 4.120 0.000 0.000 0.310 212 V C -1.131 174.988 176.094 0.041 0.000 1.061 212 V CA -0.695 61.600 62.300 -0.008 0.000 0.913 212 V CB 1.397 33.212 31.823 -0.013 0.000 1.005 212 V HN 0.769 nan 8.190 nan 0.000 0.428 213 Y N -0.168 120.133 120.300 0.002 0.000 2.588 213 Y HA 0.839 5.389 4.550 0.000 0.000 0.343 213 Y C -0.504 175.436 175.900 0.066 0.000 1.065 213 Y CA -0.998 57.068 58.100 -0.057 0.000 1.038 213 Y CB 1.964 40.364 38.460 -0.101 0.000 1.297 213 Y HN 0.414 nan 8.280 nan 0.000 0.467 214 T N 3.109 117.757 114.554 0.155 0.000 2.788 214 T HA 0.518 4.868 4.350 0.000 0.000 0.296 214 T C -0.982 173.608 174.700 -0.183 0.000 1.009 214 T CA -0.592 61.484 62.100 -0.040 0.000 0.949 214 T CB 0.594 69.379 68.868 -0.138 0.000 0.946 214 T HN 0.571 nan 8.240 nan 0.000 0.453 215 V N 4.974 124.737 119.914 -0.251 0.000 2.370 215 V HA 0.408 4.528 4.120 0.000 0.000 0.279 215 V C 0.483 176.408 176.094 -0.282 0.000 1.029 215 V CA -0.731 61.343 62.300 -0.377 0.000 0.870 215 V CB 1.402 33.022 31.823 -0.340 0.000 0.984 215 V HN 0.775 nan 8.190 nan 0.000 0.451 216 N N 2.268 120.801 118.700 -0.278 0.000 2.382 216 N HA 0.119 4.859 4.740 0.000 0.000 0.200 216 N C 0.294 175.690 175.510 -0.190 0.000 1.122 216 N CA 0.042 52.969 53.050 -0.205 0.000 0.870 216 N CB 0.630 39.028 38.487 -0.147 0.000 1.176 216 N HN 0.540 nan 8.380 nan 0.000 0.474 217 K N 1.897 122.183 120.400 -0.190 0.000 2.312 217 K HA 0.210 4.530 4.320 0.000 0.000 0.287 217 K C -1.662 174.880 176.600 -0.097 0.000 1.062 217 K CA -1.538 54.680 56.287 -0.115 0.000 0.934 217 K CB 1.640 34.090 32.500 -0.083 0.000 1.027 217 K HN -0.112 nan 8.250 nan 0.000 0.478 218 P HA -0.316 nan 4.420 nan 0.000 0.214 218 P C 1.133 178.523 177.300 0.150 0.000 1.169 218 P CA 1.509 64.612 63.100 0.005 0.000 0.908 218 P CB 0.192 31.985 31.700 0.155 0.000 0.791 219 Q N -1.178 118.686 119.800 0.108 0.000 2.135 219 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 219 Q C 2.039 178.053 176.000 0.022 0.000 0.981 219 Q CA 2.049 57.897 55.803 0.075 0.000 0.856 219 Q CB -1.632 27.133 28.738 0.045 0.000 0.902 219 Q HN 0.349 nan 8.270 nan 0.000 0.425 220 H N -0.163 118.859 119.070 -0.081 0.000 2.389 220 H HA 0.100 4.656 4.556 0.000 0.000 0.299 220 H C 1.975 177.183 175.328 -0.200 0.000 1.081 220 H CA 1.627 57.583 56.048 -0.152 0.000 1.345 220 H CB -0.117 29.548 29.762 -0.162 0.000 1.393 220 H HN 0.449 nan 8.280 nan 0.000 0.520 221 A N 0.449 123.263 122.820 -0.011 0.000 1.898 221 A HA -0.035 4.285 4.320 0.000 0.000 0.216 221 A C 2.508 180.123 177.584 0.051 0.000 1.181 221 A CA 1.329 53.332 52.037 -0.057 0.000 0.620 221 A CB -1.101 17.753 19.000 -0.244 0.000 0.819 221 A HN 0.556 nan 8.150 nan 0.000 0.442 222 A N -0.348 122.581 122.820 0.181 0.000 1.902 222 A HA -0.172 4.148 4.320 0.000 0.000 0.217 222 A C 2.036 179.542 177.584 -0.129 0.000 1.181 222 A CA 1.748 53.846 52.037 0.103 0.000 0.623 222 A CB -0.525 18.515 19.000 0.067 0.000 0.818 222 A HN 0.663 nan 8.150 nan 0.000 0.443 223 E N -0.542 119.498 120.200 -0.268 0.000 2.031 223 E HA -0.205 4.145 4.350 0.000 0.000 0.193 223 E C 1.821 177.838 176.600 -0.971 0.000 0.994 223 E CA 1.302 57.365 56.400 -0.561 0.000 0.800 223 E CB -0.174 29.142 29.700 -0.639 0.000 0.752 223 E HN 0.361 nan 8.360 nan 0.000 0.447 224 L N 0.946 121.679 121.223 -0.817 0.000 2.042 224 L HA -0.195 4.145 4.340 0.000 0.000 0.210 224 L C 2.409 179.104 176.870 -0.291 0.000 1.076 224 L CA 1.404 55.861 54.840 -0.640 0.000 0.749 224 L CB -0.819 41.045 42.059 -0.326 0.000 0.893 224 L HN 0.280 nan 8.230 nan 0.000 0.432 225 L N -1.465 119.654 121.223 -0.172 0.000 2.141 225 L HA -0.203 4.137 4.340 0.000 0.000 0.209 225 L C 2.714 179.565 176.870 -0.031 0.000 1.094 225 L CA 0.963 55.775 54.840 -0.046 0.000 0.763 225 L CB -0.335 41.739 42.059 0.025 0.000 0.908 225 L HN 0.246 nan 8.230 nan 0.000 0.437 226 R N -0.971 119.480 120.500 -0.082 0.000 2.062 226 R HA -0.146 4.194 4.340 0.000 0.000 0.229 226 R C 2.071 178.474 176.300 0.171 0.000 1.128 226 R CA 1.303 57.415 56.100 0.021 0.000 0.960 226 R CB -0.289 30.019 30.300 0.013 0.000 0.855 226 R HN 0.331 nan 8.270 nan 0.000 0.432 227 W N -0.156 121.127 121.300 -0.029 0.000 2.359 227 W HA -0.039 4.621 4.660 -0.000 0.000 0.275 227 W C 1.286 177.785 176.519 -0.034 0.000 1.217 227 W CA 1.577 58.900 57.345 -0.037 0.000 1.196 227 W CB -0.751 28.680 29.460 -0.049 0.000 1.129 227 W HN 0.466 nan 8.180 nan 0.000 0.566 228 G N -1.899 107.002 108.800 0.168 0.000 2.164 228 G HA2 -0.178 3.782 3.960 0.000 0.000 0.154 228 G HA3 -0.178 3.782 3.960 0.000 0.000 0.154 228 G C -0.145 174.780 174.900 0.042 0.000 1.014 228 G CA -0.294 44.853 45.100 0.080 0.000 0.683 228 G HN 0.006 nan 8.290 nan 0.000 0.500 229 V N 1.080 121.023 119.914 0.049 0.000 2.673 229 V HA 0.208 4.328 4.120 0.000 0.000 0.303 229 V C 1.323 177.424 176.094 0.012 0.000 1.046 229 V CA 1.479 63.789 62.300 0.016 0.000 1.126 229 V CB 1.080 32.911 31.823 0.013 0.000 0.934 229 V HN 0.412 nan 8.190 nan 0.000 0.487 230 D N 1.587 121.983 120.400 -0.007 0.000 2.354 230 D HA 0.161 4.801 4.640 0.000 0.000 0.209 230 D C 0.063 176.461 176.300 0.163 0.000 1.015 230 D CA 0.430 54.459 54.000 0.048 0.000 0.867 230 D CB 0.226 40.972 40.800 -0.090 0.000 0.933 230 D HN 0.478 nan 8.370 nan 0.000 0.520 231 C N 1.270 120.634 119.300 0.107 0.000 2.607 231 C HA 0.407 4.867 4.460 0.000 0.000 0.350 231 C C -1.377 173.634 174.990 0.034 0.000 1.101 231 C CA -0.924 58.159 59.018 0.108 0.000 1.282 231 C CB 0.648 28.465 27.740 0.128 0.000 1.825 231 C HN 0.165 nan 8.230 nan 0.000 0.460 232 I N 3.093 123.681 120.570 0.029 0.000 2.378 232 I HA 0.345 4.515 4.170 0.000 0.000 0.291 232 I C 0.193 176.287 176.117 -0.037 0.000 0.992 232 I CA -0.186 61.102 61.300 -0.021 0.000 1.154 232 I CB 1.362 39.336 38.000 -0.044 0.000 1.315 232 I HN 0.649 nan 8.210 nan 0.000 0.448 233 C N 5.912 125.179 119.300 -0.054 0.000 2.264 233 C HA 0.720 5.180 4.460 0.000 0.000 0.324 233 C C 0.358 175.273 174.990 -0.125 0.000 1.267 233 C CA 0.092 59.068 59.018 -0.071 0.000 1.618 233 C CB 0.299 28.012 27.740 -0.045 0.000 2.278 233 C HN 0.946 nan 8.230 nan 0.000 0.499 234 T N 3.607 118.086 114.554 -0.126 0.000 2.900 234 T HA 0.360 4.710 4.350 0.000 0.000 0.295 234 T C 0.431 175.078 174.700 -0.088 0.000 1.044 234 T CA -0.308 61.706 62.100 -0.144 0.000 0.995 234 T CB 1.390 70.157 68.868 -0.168 0.000 1.072 234 T HN 0.729 nan 8.240 nan 0.000 0.473 235 D N 2.298 122.660 120.400 -0.063 0.000 2.271 235 D HA 0.185 4.825 4.640 0.000 0.000 0.206 235 D C 1.173 177.425 176.300 -0.080 0.000 0.967 235 D CA 0.384 54.377 54.000 -0.013 0.000 0.867 235 D CB 0.149 40.975 40.800 0.042 0.000 0.960 235 D HN 0.605 nan 8.370 nan 0.000 0.509 236 A N 1.560 124.313 122.820 -0.111 0.000 3.135 236 A HA 0.192 4.512 4.320 0.000 0.000 0.253 236 A C 1.610 179.102 177.584 -0.154 0.000 1.638 236 A CA -0.269 51.692 52.037 -0.126 0.000 1.295 236 A CB -1.453 17.475 19.000 -0.120 0.000 1.106 236 A HN 0.313 nan 8.150 nan 0.000 0.648 237 I N -1.892 118.560 120.570 -0.195 0.000 2.700 237 I HA -0.174 3.996 4.170 0.000 0.000 0.261 237 I C 1.479 177.503 176.117 -0.155 0.000 1.219 237 I CA 1.503 62.701 61.300 -0.169 0.000 1.463 237 I CB -0.307 37.513 38.000 -0.301 0.000 1.092 237 I HN 0.450 nan 8.210 nan 0.000 0.452 238 D N 1.649 121.840 120.400 -0.348 0.000 2.213 238 D HA -0.085 4.555 4.640 0.000 0.000 0.205 238 D C 2.031 178.307 176.300 -0.040 0.000 0.961 238 D CA 0.934 54.749 54.000 -0.308 0.000 0.853 238 D CB -0.452 40.176 40.800 -0.287 0.000 0.967 238 D HN 0.417 nan 8.370 nan 0.000 0.496 239 V N 0.263 120.144 119.914 -0.055 0.000 3.125 239 V HA 0.004 4.124 4.120 0.000 0.000 0.249 239 V C 2.154 178.230 176.094 -0.029 0.000 1.113 239 V CA 0.182 62.472 62.300 -0.016 0.000 1.106 239 V CB 0.402 32.201 31.823 -0.040 0.000 0.768 239 V HN 0.078 nan 8.190 nan 0.000 0.468 240 I N 0.283 120.792 120.570 -0.102 0.000 2.641 240 I HA 0.405 4.575 4.170 0.000 0.000 0.232 240 I C 1.233 177.350 176.117 -0.000 0.000 1.060 240 I CA 2.065 63.203 61.300 -0.270 0.000 1.417 240 I CB -1.127 36.685 38.000 -0.313 0.000 1.227 240 I HN 0.413 nan 8.210 nan 0.000 0.434 241 G N 1.187 110.064 108.800 0.128 0.000 2.675 241 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 241 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 241 G C -2.013 172.870 174.900 -0.029 0.000 1.215 241 G CA -0.202 44.925 45.100 0.045 0.000 0.777 241 G HN 0.150 nan 8.290 nan 0.000 0.638 242 P HA -0.126 nan 4.420 nan 0.000 0.216 242 P C 0.877 178.186 177.300 0.015 0.000 1.150 242 P CA 1.682 64.661 63.100 -0.201 0.000 0.843 242 P CB -0.034 31.518 31.700 -0.247 0.000 0.787 243 N N -1.743 116.979 118.700 0.037 0.000 2.321 243 N HA 0.157 4.897 4.740 0.000 0.000 0.242 243 N C -0.133 175.436 175.510 0.099 0.000 1.141 243 N CA -0.490 52.598 53.050 0.062 0.000 0.864 243 N CB -0.446 38.056 38.487 0.025 0.000 1.100 243 N HN 0.047 nan 8.380 nan 0.000 0.510 244 F N 2.096 122.048 119.950 0.004 0.000 2.545 244 F HA 0.250 4.777 4.527 0.000 0.000 0.348 244 F C 0.601 176.404 175.800 0.005 0.000 1.163 244 F CA 0.476 58.480 58.000 0.006 0.000 1.331 244 F CB 0.506 39.515 39.000 0.014 0.000 1.138 244 F HN 0.010 nan 8.300 nan 0.000 0.602 245 T N 2.147 116.265 114.554 -0.727 0.000 2.770 245 T HA 0.619 4.969 4.350 0.000 0.000 0.323 245 T C -0.576 173.754 174.700 -0.617 0.000 1.683 245 T CA -0.698 61.121 62.100 -0.469 0.000 1.024 245 T CB 0.360 69.124 68.868 -0.173 0.000 1.557 245 T HN 0.838 nan 8.240 nan 0.000 0.494 246 A N 0.000 122.635 122.820 -0.309 0.000 2.254 246 A HA 0.000 4.320 4.320 0.000 0.000 0.244 246 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 246 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486