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 1ksh_1_A DATA FIRST_RESID 15 DATA SEQUENCE RELRLLMLGL DNAGKTTILK KFNGEDVDTI SPTLGFNIKT LEHRGFKLNI DATA SEQUENCE WDVGGQKSLR SYWRNYFEST DGLIWVVDSA DRQRMQDCQR ELQSLLVEER DATA SEQUENCE LAGATLLIFA NKQDLPGALS XNAIQEALEL DSIRSHHWRI QGCSAVTGED DATA SEQUENCE LLPGIDWLLD DISSR 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.343 176.300 0.071 0.000 0.893 15 R CA 0.000 56.125 56.100 0.042 0.000 0.921 15 R CB 0.000 30.322 30.300 0.037 0.000 0.687 16 E N 1.047 121.290 120.200 0.073 0.000 2.390 16 E HA 0.244 4.596 4.350 0.003 0.000 0.261 16 E C -0.451 176.208 176.600 0.097 0.000 1.076 16 E CA -0.396 56.062 56.400 0.096 0.000 0.905 16 E CB 0.807 30.561 29.700 0.090 0.000 0.984 16 E HN 0.252 nan 8.360 nan 0.000 0.427 17 L N 2.144 123.434 121.223 0.112 0.000 2.317 17 L HA 0.449 4.791 4.340 0.003 0.000 0.281 17 L C 0.088 177.004 176.870 0.076 0.000 1.024 17 L CA -0.686 54.199 54.840 0.076 0.000 0.810 17 L CB 1.525 43.616 42.059 0.053 0.000 1.240 17 L HN 0.381 nan 8.230 nan 0.000 0.427 18 R N 3.923 124.454 120.500 0.052 0.000 2.265 18 R HA 0.608 4.950 4.340 0.003 0.000 0.328 18 R C -1.517 174.801 176.300 0.030 0.000 0.969 18 R CA -0.500 55.640 56.100 0.068 0.000 0.832 18 R CB 0.790 31.096 30.300 0.009 0.000 1.139 18 R HN 0.590 nan 8.270 nan 0.000 0.457 19 L N 5.658 126.928 121.223 0.078 0.000 2.313 19 L HA 0.446 4.788 4.340 0.003 0.000 0.283 19 L C -0.888 176.027 176.870 0.076 0.000 1.013 19 L CA -1.241 53.622 54.840 0.039 0.000 0.816 19 L CB 1.675 43.742 42.059 0.013 0.000 1.236 19 L HN 0.491 nan 8.230 nan 0.000 0.419 20 L N 4.859 126.094 121.223 0.021 0.000 2.280 20 L HA 0.511 4.853 4.340 0.003 0.000 0.287 20 L C -0.395 176.484 176.870 0.015 0.000 1.023 20 L CA -0.105 54.749 54.840 0.023 0.000 0.819 20 L CB 1.428 43.477 42.059 -0.016 0.000 1.212 20 L HN 0.648 nan 8.230 nan 0.000 0.420 21 M N 6.385 125.996 119.600 0.018 0.000 2.101 21 M HA 0.552 5.033 4.480 0.003 0.000 0.340 21 M C -1.744 174.490 176.300 -0.111 0.000 1.057 21 M CA -0.200 55.092 55.300 -0.013 0.000 0.984 21 M CB 0.541 33.148 32.600 0.012 0.000 1.560 21 M HN 0.614 nan 8.290 nan 0.000 0.435 22 L N 3.586 124.707 121.223 -0.170 0.000 2.230 22 L HA 1.073 5.414 4.340 0.003 0.000 0.255 22 L C 0.114 176.689 176.870 -0.492 0.000 1.039 22 L CA -1.067 53.520 54.840 -0.421 0.000 0.846 22 L CB 2.392 44.039 42.059 -0.686 0.000 1.419 22 L HN 0.855 nan 8.230 nan 0.000 0.435 23 G N -0.169 108.262 108.800 -0.615 0.000 2.353 23 G HA2 0.195 4.156 3.960 0.003 0.000 0.308 23 G HA3 0.195 4.156 3.960 0.003 0.000 0.308 23 G C -1.497 173.315 174.900 -0.147 0.000 1.418 23 G CA -1.118 43.370 45.100 -1.020 0.000 0.966 23 G HN 0.424 nan 8.290 nan 0.000 0.638 24 L N 1.170 122.318 121.223 -0.126 0.000 2.482 24 L HA 0.224 4.566 4.340 0.003 0.000 0.273 24 L C 0.976 177.878 176.870 0.053 0.000 1.228 24 L CA -0.561 54.331 54.840 0.087 0.000 0.827 24 L CB 0.215 42.312 42.059 0.063 0.000 1.099 24 L HN 0.783 nan 8.230 nan 0.000 0.494 25 D N 1.148 121.599 120.400 0.086 0.000 2.423 25 D HA -0.099 4.543 4.640 0.003 0.000 0.238 25 D C 0.514 176.827 176.300 0.020 0.000 1.142 25 D CA -0.076 53.961 54.000 0.061 0.000 0.884 25 D CB 0.583 41.419 40.800 0.060 0.000 1.199 25 D HN 0.707 nan 8.370 nan 0.000 0.438 26 N N 0.111 118.816 118.700 0.008 0.000 2.965 26 N HA -0.256 4.486 4.740 0.003 0.000 0.232 26 N C 0.929 176.422 175.510 -0.029 0.000 0.913 26 N CA 1.559 54.604 53.050 -0.008 0.000 0.981 26 N CB -1.318 37.168 38.487 -0.001 0.000 1.077 26 N HN 0.549 nan 8.380 nan 0.000 0.589 27 A N -0.025 122.765 122.820 -0.050 0.000 2.015 27 A HA 0.432 4.753 4.320 0.003 0.000 0.219 27 A C 1.905 179.440 177.584 -0.081 0.000 1.163 27 A CA 1.928 53.914 52.037 -0.086 0.000 0.646 27 A CB -0.568 18.332 19.000 -0.167 0.000 0.806 27 A HN 1.608 nan 8.150 nan 0.000 0.448 28 G N -1.323 107.436 108.800 -0.068 0.000 2.143 28 G HA2 -0.188 3.773 3.960 0.003 0.000 0.175 28 G HA3 -0.188 3.773 3.960 0.003 0.000 0.175 28 G C 0.729 175.581 174.900 -0.079 0.000 1.004 28 G CA 0.529 45.587 45.100 -0.070 0.000 0.671 28 G HN 0.452 nan 8.290 nan 0.000 0.512 29 K N -0.198 120.160 120.400 -0.070 0.000 2.020 29 K HA -0.108 4.214 4.320 0.003 0.000 0.212 29 K C 2.543 179.118 176.600 -0.042 0.000 1.050 29 K CA 2.051 58.302 56.287 -0.060 0.000 0.929 29 K CB -0.350 32.120 32.500 -0.049 0.000 0.714 29 K HN 0.328 nan 8.250 nan 0.000 0.443 30 T N 0.689 115.227 114.554 -0.026 0.000 2.788 30 T HA -0.107 4.245 4.350 0.003 0.000 0.268 30 T C 1.948 176.634 174.700 -0.022 0.000 1.044 30 T CA 1.716 63.806 62.100 -0.015 0.000 1.139 30 T CB -0.338 68.526 68.868 -0.006 0.000 0.867 30 T HN 0.288 nan 8.240 nan 0.000 0.454 31 T N 2.167 116.701 114.554 -0.035 0.000 2.777 31 T HA 0.061 4.413 4.350 0.003 0.000 0.266 31 T C 1.977 176.648 174.700 -0.049 0.000 1.040 31 T CA 0.780 62.857 62.100 -0.038 0.000 1.141 31 T CB -0.370 68.470 68.868 -0.046 0.000 0.868 31 T HN 0.322 nan 8.240 nan 0.000 0.444 32 I N 0.530 121.050 120.570 -0.084 0.000 2.208 32 I HA -0.154 4.018 4.170 0.003 0.000 0.245 32 I C 2.313 178.411 176.117 -0.032 0.000 1.097 32 I CA 0.927 62.153 61.300 -0.123 0.000 1.363 32 I CB -0.311 37.546 38.000 -0.238 0.000 1.051 32 I HN 0.176 nan 8.210 nan 0.000 0.413 33 L N 0.945 122.160 121.223 -0.013 0.000 2.056 33 L HA -0.193 4.149 4.340 0.003 0.000 0.207 33 L C 2.395 179.320 176.870 0.092 0.000 1.078 33 L CA 1.907 56.773 54.840 0.044 0.000 0.749 33 L CB -0.584 41.486 42.059 0.018 0.000 0.901 33 L HN 0.081 nan 8.230 nan 0.000 0.433 34 K N -0.779 119.645 120.400 0.040 0.000 2.062 34 K HA -0.201 4.121 4.320 0.003 0.000 0.205 34 K C 2.152 178.769 176.600 0.029 0.000 1.051 34 K CA 1.292 57.597 56.287 0.029 0.000 0.941 34 K CB -0.141 32.362 32.500 0.005 0.000 0.719 34 K HN 0.066 nan 8.250 nan 0.000 0.440 35 K N 1.252 121.667 120.400 0.024 0.000 2.063 35 K HA -0.165 4.157 4.320 0.003 0.000 0.208 35 K C 1.779 178.402 176.600 0.038 0.000 1.048 35 K CA 1.308 57.602 56.287 0.013 0.000 0.928 35 K CB -0.459 32.038 32.500 -0.006 0.000 0.713 35 K HN 0.097 nan 8.250 nan 0.000 0.442 36 F N 0.706 120.613 119.950 -0.071 0.000 2.161 36 F HA -0.146 4.383 4.527 0.003 0.000 0.300 36 F C 1.347 177.112 175.800 -0.059 0.000 1.089 36 F CA 1.503 59.460 58.000 -0.071 0.000 1.282 36 F CB -0.141 38.812 39.000 -0.078 0.000 1.010 36 F HN 0.120 nan 8.300 nan 0.000 0.485 37 N N 0.258 118.925 118.700 -0.055 0.000 2.313 37 N HA 0.145 4.887 4.740 0.003 0.000 0.207 37 N C 0.789 176.233 175.510 -0.110 0.000 1.141 37 N CA 0.814 53.786 53.050 -0.130 0.000 0.830 37 N CB -0.089 38.402 38.487 0.007 0.000 1.008 37 N HN 0.358 nan 8.380 nan 0.000 0.481 38 G N 0.297 109.033 108.800 -0.107 0.000 2.225 38 G HA2 -0.287 3.674 3.960 0.003 0.000 0.267 38 G HA3 -0.287 3.674 3.960 0.003 0.000 0.267 38 G C -0.260 174.614 174.900 -0.044 0.000 1.024 38 G CA 0.332 45.388 45.100 -0.075 0.000 0.784 38 G HN 0.492 nan 8.290 nan 0.000 0.507 39 E N 0.150 120.332 120.200 -0.030 0.000 2.227 39 E HA 0.388 4.739 4.350 0.003 0.000 0.268 39 E C -0.470 176.120 176.600 -0.017 0.000 0.990 39 E CA -1.068 55.320 56.400 -0.020 0.000 0.856 39 E CB 0.964 30.657 29.700 -0.012 0.000 1.159 39 E HN 0.201 nan 8.360 nan 0.000 0.401 40 D N 1.237 121.628 120.400 -0.015 0.000 2.455 40 D HA 0.028 4.670 4.640 0.003 0.000 0.241 40 D C 0.218 176.510 176.300 -0.013 0.000 1.138 40 D CA 0.247 54.238 54.000 -0.014 0.000 0.877 40 D CB 1.250 42.042 40.800 -0.013 0.000 1.187 40 D HN 0.217 nan 8.370 nan 0.000 0.451 41 V N -0.503 119.402 119.914 -0.014 0.000 2.804 41 V HA 0.178 4.300 4.120 0.003 0.000 0.360 41 V C 0.391 176.476 176.094 -0.015 0.000 1.282 41 V CA -0.441 61.850 62.300 -0.015 0.000 1.274 41 V CB 0.383 32.195 31.823 -0.018 0.000 1.415 41 V HN 0.449 nan 8.190 nan 0.000 0.610 42 D N 0.190 120.582 120.400 -0.013 0.000 2.454 42 D HA -0.003 4.639 4.640 0.003 0.000 0.214 42 D C 1.227 177.521 176.300 -0.011 0.000 1.088 42 D CA 1.135 55.128 54.000 -0.012 0.000 0.855 42 D CB 0.497 41.291 40.800 -0.011 0.000 1.025 42 D HN 0.622 nan 8.370 nan 0.000 0.502 43 T N -0.511 114.037 114.554 -0.011 0.000 3.268 43 T HA 0.442 4.794 4.350 0.003 0.000 0.258 43 T C 0.412 175.106 174.700 -0.011 0.000 0.966 43 T CA -0.589 61.505 62.100 -0.010 0.000 0.952 43 T CB -0.754 68.108 68.868 -0.010 0.000 1.132 43 T HN 0.012 nan 8.240 nan 0.000 0.536 44 I N 3.110 123.673 120.570 -0.011 0.000 2.342 44 I HA 0.398 4.569 4.170 0.003 0.000 0.291 44 I C 0.575 176.687 176.117 -0.009 0.000 1.010 44 I CA -0.498 60.796 61.300 -0.011 0.000 1.308 44 I CB 1.341 39.334 38.000 -0.012 0.000 1.400 44 I HN 0.500 nan 8.210 nan 0.000 0.488 45 S N 6.254 121.949 115.700 -0.008 0.000 2.726 45 S HA 0.691 5.162 4.470 0.003 0.000 0.308 45 S C -2.619 171.980 174.600 -0.002 0.000 1.115 45 S CA -1.550 56.647 58.200 -0.006 0.000 0.965 45 S CB 1.275 64.470 63.200 -0.008 0.000 1.145 45 S HN 0.285 nan 8.310 nan 0.000 0.532 46 P HA 0.213 nan 4.420 nan 0.000 0.265 46 P C -0.730 176.576 177.300 0.011 0.000 1.193 46 P CA 0.101 63.208 63.100 0.011 0.000 0.765 46 P CB 0.111 31.820 31.700 0.014 0.000 0.823 47 T N 4.008 118.576 114.554 0.023 0.000 2.729 47 T HA 0.254 4.605 4.350 0.003 0.000 0.296 47 T C 0.535 175.253 174.700 0.030 0.000 0.928 47 T CA -0.197 61.916 62.100 0.021 0.000 1.045 47 T CB -0.084 68.808 68.868 0.040 0.000 0.902 47 T HN 0.206 nan 8.240 nan 0.000 0.500 48 L N 3.431 124.652 121.223 -0.004 0.000 3.048 48 L HA 0.609 4.950 4.340 0.003 0.000 0.234 48 L C 1.152 177.993 176.870 -0.050 0.000 1.318 48 L CA -0.458 54.377 54.840 -0.008 0.000 1.109 48 L CB -0.517 41.528 42.059 -0.023 0.000 1.480 48 L HN 0.929 nan 8.230 nan 0.000 0.495 49 G N 0.097 108.879 108.800 -0.030 0.000 2.470 49 G HA2 0.116 4.078 3.960 0.003 0.000 0.145 49 G HA3 0.116 4.078 3.960 0.003 0.000 0.145 49 G C -1.470 173.406 174.900 -0.040 0.000 1.223 49 G CA -0.408 44.620 45.100 -0.118 0.000 1.058 49 G HN 0.025 nan 8.290 nan 0.000 0.469 50 F N 0.304 120.243 119.950 -0.018 0.000 2.598 50 F HA 0.834 5.363 4.527 0.003 0.000 0.327 50 F C -0.492 175.244 175.800 -0.107 0.000 1.057 50 F CA -1.910 56.046 58.000 -0.073 0.000 0.957 50 F CB 1.893 40.796 39.000 -0.162 0.000 1.278 50 F HN 0.549 nan 8.300 nan 0.000 0.484 51 N N 2.093 120.928 118.700 0.225 0.000 2.540 51 N HA 0.480 5.221 4.740 0.003 0.000 0.275 51 N C -1.953 173.534 175.510 -0.037 0.000 1.053 51 N CA -0.357 52.741 53.050 0.081 0.000 0.876 51 N CB 1.118 39.623 38.487 0.031 0.000 1.284 51 N HN 0.695 nan 8.380 nan 0.000 0.518 52 I N 2.694 123.176 120.570 -0.145 0.000 2.378 52 I HA 0.331 4.502 4.170 0.003 0.000 0.291 52 I C -0.274 175.704 176.117 -0.232 0.000 0.992 52 I CA -0.631 60.428 61.300 -0.401 0.000 1.154 52 I CB 1.770 39.245 38.000 -0.874 0.000 1.315 52 I HN 0.239 nan 8.210 nan 0.000 0.448 53 K N 4.344 124.643 120.400 -0.169 0.000 2.323 53 K HA 0.527 4.849 4.320 0.003 0.000 0.259 53 K C -0.918 175.652 176.600 -0.050 0.000 0.947 53 K CA -0.619 55.626 56.287 -0.071 0.000 0.819 53 K CB 2.271 34.771 32.500 0.001 0.000 1.109 53 K HN 0.452 nan 8.250 nan 0.000 0.429 54 T N 4.401 118.938 114.554 -0.029 0.000 2.758 54 T HA 0.524 4.876 4.350 0.003 0.000 0.285 54 T C -0.723 174.004 174.700 0.045 0.000 0.981 54 T CA -0.668 61.437 62.100 0.008 0.000 0.965 54 T CB 0.229 69.094 68.868 -0.004 0.000 0.927 54 T HN 0.463 nan 8.240 nan 0.000 0.448 55 L N 0.759 122.033 121.223 0.084 0.000 2.765 55 L HA 0.800 5.141 4.340 0.003 0.000 0.263 55 L C -0.925 176.033 176.870 0.147 0.000 1.068 55 L CA -1.129 53.775 54.840 0.106 0.000 0.903 55 L CB 1.693 43.827 42.059 0.124 0.000 1.512 55 L HN 0.424 nan 8.230 nan 0.000 0.404 56 E N -0.567 119.726 120.200 0.154 0.000 2.199 56 E HA 0.570 4.922 4.350 0.003 0.000 0.269 56 E C -1.770 174.995 176.600 0.276 0.000 0.899 56 E CA -0.690 55.825 56.400 0.190 0.000 0.772 56 E CB 1.312 31.085 29.700 0.122 0.000 1.155 56 E HN 0.813 nan 8.360 nan 0.000 0.408 57 H N 3.457 122.655 119.070 0.213 0.000 3.096 57 H HA 0.331 4.888 4.556 0.002 0.000 0.335 57 H C -0.983 174.534 175.328 0.315 0.000 0.990 57 H CA -0.395 55.794 56.048 0.235 0.000 1.393 57 H CB 0.456 30.404 29.762 0.309 0.000 1.742 57 H HN 0.676 nan 8.280 nan 0.000 0.501 58 R N 3.650 124.070 120.500 -0.133 0.000 3.422 58 R HA -0.201 4.141 4.340 0.003 0.000 0.267 58 R C 1.015 177.319 176.300 0.007 0.000 1.074 58 R CA 1.023 57.083 56.100 -0.066 0.000 0.718 58 R CB -1.761 28.511 30.300 -0.046 0.000 1.157 58 R HN 1.222 nan 8.270 nan 0.000 0.440 59 G N -1.342 107.445 108.800 -0.021 0.000 2.245 59 G HA2 -0.371 3.591 3.960 0.003 0.000 0.264 59 G HA3 -0.371 3.591 3.960 0.003 0.000 0.264 59 G C 0.157 174.966 174.900 -0.152 0.000 0.985 59 G CA 0.558 45.580 45.100 -0.130 0.000 0.625 59 G HN 0.326 nan 8.290 nan 0.000 0.536 60 F N 0.972 120.937 119.950 0.024 0.000 2.384 60 F HA 0.585 5.114 4.527 0.003 0.000 0.338 60 F C 0.780 176.623 175.800 0.071 0.000 1.103 60 F CA -0.461 57.565 58.000 0.045 0.000 1.157 60 F CB 1.360 40.395 39.000 0.058 0.000 1.167 60 F HN -0.017 nan 8.300 nan 0.000 0.529 61 K N 4.458 125.002 120.400 0.241 0.000 2.234 61 K HA 0.576 4.897 4.320 0.003 0.000 0.277 61 K C -1.431 175.275 176.600 0.177 0.000 1.038 61 K CA -0.320 56.069 56.287 0.170 0.000 0.888 61 K CB 0.509 33.075 32.500 0.110 0.000 1.091 61 K HN 0.648 nan 8.250 nan 0.000 0.467 62 L N 3.484 124.805 121.223 0.164 0.000 2.342 62 L HA 0.453 4.794 4.340 0.003 0.000 0.271 62 L C -0.356 176.583 176.870 0.114 0.000 1.008 62 L CA -1.152 53.769 54.840 0.135 0.000 0.818 62 L CB 1.806 43.941 42.059 0.127 0.000 1.296 62 L HN 0.595 nan 8.230 nan 0.000 0.427 63 N N 3.761 122.540 118.700 0.131 0.000 2.569 63 N HA 0.462 5.204 4.740 0.003 0.000 0.254 63 N C -0.960 174.680 175.510 0.216 0.000 1.004 63 N CA -0.224 52.915 53.050 0.149 0.000 0.904 63 N CB 2.030 40.673 38.487 0.260 0.000 1.165 63 N HN 0.468 nan 8.380 nan 0.000 0.513 64 I N 1.653 122.280 120.570 0.095 0.000 2.312 64 I HA 0.297 4.468 4.170 0.003 0.000 0.290 64 I C -0.558 175.600 176.117 0.067 0.000 1.008 64 I CA -0.715 60.655 61.300 0.116 0.000 1.226 64 I CB 0.654 38.671 38.000 0.028 0.000 1.371 64 I HN 0.200 nan 8.210 nan 0.000 0.468 65 W N 5.223 126.469 121.300 -0.090 0.000 2.308 65 W HA 0.265 4.926 4.660 0.003 0.000 0.311 65 W C 0.109 176.566 176.519 -0.104 0.000 1.088 65 W CA -0.679 56.585 57.345 -0.134 0.000 1.309 65 W CB 0.440 29.777 29.460 -0.206 0.000 1.229 65 W HN 0.360 nan 8.180 nan 0.000 0.427 66 D N 3.302 123.754 120.400 0.086 0.000 2.396 66 D HA 0.331 4.973 4.640 0.003 0.000 0.225 66 D C -0.990 175.364 176.300 0.090 0.000 1.121 66 D CA -0.236 53.797 54.000 0.055 0.000 0.853 66 D CB 0.868 41.684 40.800 0.027 0.000 1.043 66 D HN 0.039 nan 8.370 nan 0.000 0.500 67 V N 3.330 123.288 119.914 0.073 0.000 2.472 67 V HA 0.631 4.752 4.120 0.003 0.000 0.290 67 V C 1.444 177.682 176.094 0.240 0.000 1.037 67 V CA -0.837 61.558 62.300 0.157 0.000 0.908 67 V CB 1.575 33.481 31.823 0.137 0.000 0.985 67 V HN 0.692 nan 8.190 nan 0.000 0.454 68 G N 2.661 111.632 108.800 0.285 0.000 2.321 68 G HA2 0.329 4.291 3.960 0.003 0.000 0.237 68 G HA3 0.329 4.291 3.960 0.003 0.000 0.237 68 G C 0.907 176.100 174.900 0.488 0.000 1.282 68 G CA 0.293 45.565 45.100 0.286 0.000 0.886 68 G HN 1.161 nan 8.290 nan 0.000 0.528 69 G N 1.025 110.052 108.800 0.378 0.000 3.277 69 G HA2 0.162 4.123 3.960 0.003 0.000 0.243 69 G HA3 0.162 4.123 3.960 0.003 0.000 0.243 69 G C 0.674 175.692 174.900 0.198 0.000 1.107 69 G CA -0.272 45.111 45.100 0.473 0.000 0.771 69 G HN 0.659 nan 8.290 nan 0.000 0.544 70 Q N -0.039 119.840 119.800 0.131 0.000 2.414 70 Q HA 0.085 4.427 4.340 0.003 0.000 0.288 70 Q C 1.467 177.463 176.000 -0.007 0.000 1.086 70 Q CA 0.020 55.858 55.803 0.057 0.000 0.943 70 Q CB 0.930 29.702 28.738 0.056 0.000 1.282 70 Q HN 0.162 nan 8.270 nan 0.000 0.438 71 K N 1.008 121.393 120.400 -0.026 0.000 2.020 71 K HA -0.242 4.079 4.320 0.003 0.000 0.212 71 K C 2.035 178.578 176.600 -0.095 0.000 1.050 71 K CA 2.247 58.488 56.287 -0.076 0.000 0.929 71 K CB -0.329 32.144 32.500 -0.046 0.000 0.714 71 K HN 0.687 nan 8.250 nan 0.000 0.443 72 S N -0.015 115.665 115.700 -0.034 0.000 2.419 72 S HA -0.143 4.329 4.470 0.003 0.000 0.235 72 S C 1.866 176.494 174.600 0.047 0.000 1.019 72 S CA 1.354 59.553 58.200 -0.002 0.000 0.982 72 S CB -0.449 62.778 63.200 0.044 0.000 0.789 72 S HN 0.347 nan 8.310 nan 0.000 0.490 73 L N 0.098 121.353 121.223 0.053 0.000 2.416 73 L HA 0.240 4.581 4.340 0.003 0.000 0.216 73 L C 2.837 179.674 176.870 -0.055 0.000 1.098 73 L CA 0.204 55.156 54.840 0.187 0.000 0.840 73 L CB -0.251 41.945 42.059 0.229 0.000 0.981 73 L HN 0.199 nan 8.230 nan 0.000 0.462 74 R N 0.343 120.556 120.500 -0.478 0.000 2.127 74 R HA -0.154 4.187 4.340 0.003 0.000 0.238 74 R C 2.495 178.408 176.300 -0.645 0.000 1.134 74 R CA 1.601 56.991 56.100 -1.182 0.000 0.975 74 R CB -0.480 29.125 30.300 -1.157 0.000 0.865 74 R HN 0.427 nan 8.270 nan 0.000 0.447 75 S N -0.212 115.223 115.700 -0.442 0.000 2.469 75 S HA -0.150 4.322 4.470 0.003 0.000 0.238 75 S C 1.460 175.812 174.600 -0.413 0.000 0.998 75 S CA 0.828 58.771 58.200 -0.429 0.000 0.957 75 S CB -0.289 62.600 63.200 -0.519 0.000 0.764 75 S HN 0.430 nan 8.310 nan 0.000 0.514 76 Y N -0.885 119.393 120.300 -0.038 0.000 2.500 76 Y HA 0.241 4.793 4.550 0.003 0.000 0.270 76 Y C 1.733 177.720 175.900 0.145 0.000 1.134 76 Y CA -0.744 57.382 58.100 0.043 0.000 1.293 76 Y CB -0.264 38.285 38.460 0.148 0.000 1.063 76 Y HN 0.192 nan 8.280 nan 0.000 0.534 77 W N 1.803 123.182 121.300 0.131 0.000 2.305 77 W HA -0.256 4.405 4.660 0.002 0.000 0.308 77 W C 2.433 178.643 176.519 -0.515 0.000 1.226 77 W CA 1.831 59.234 57.345 0.097 0.000 1.253 77 W CB -0.916 28.670 29.460 0.209 0.000 1.146 77 W HN 0.233 nan 8.180 nan 0.000 0.507 78 R N 0.347 120.467 120.500 -0.632 0.000 2.241 78 R HA -0.107 4.234 4.340 0.003 0.000 0.224 78 R C 1.305 177.081 176.300 -0.875 0.000 1.101 78 R CA 1.582 56.782 56.100 -1.500 0.000 0.995 78 R CB -0.973 28.948 30.300 -0.632 0.000 0.870 78 R HN 0.087 nan 8.270 nan 0.000 0.463 79 N N 0.023 118.382 118.700 -0.568 0.000 2.515 79 N HA -0.088 4.654 4.740 0.003 0.000 0.185 79 N C -0.068 175.002 175.510 -0.733 0.000 1.109 79 N CA 0.851 53.553 53.050 -0.581 0.000 0.903 79 N CB 0.142 38.265 38.487 -0.606 0.000 0.969 79 N HN 0.417 nan 8.380 nan 0.000 0.450 80 Y N -1.588 118.572 120.300 -0.234 0.000 2.612 80 Y HA 0.270 4.821 4.550 0.002 0.000 0.250 80 Y C 1.003 176.838 175.900 -0.108 0.000 1.175 80 Y CA -0.655 57.294 58.100 -0.252 0.000 1.205 80 Y CB -0.076 38.243 38.460 -0.234 0.000 1.201 80 Y HN -0.142 nan 8.280 nan 0.000 0.532 81 F N 0.323 120.249 119.950 -0.040 0.000 2.206 81 F HA -0.033 4.496 4.527 0.004 0.000 0.298 81 F C 1.336 177.084 175.800 -0.087 0.000 1.090 81 F CA 0.301 58.271 58.000 -0.049 0.000 1.323 81 F CB -0.619 38.375 39.000 -0.009 0.000 1.028 81 F HN -0.093 nan 8.300 nan 0.000 0.492 82 E N 1.424 121.685 120.200 0.101 0.000 2.652 82 E HA -0.074 4.277 4.350 0.003 0.000 0.255 82 E C 1.146 177.727 176.600 -0.032 0.000 0.952 82 E CA 1.006 57.418 56.400 0.019 0.000 0.947 82 E CB 0.043 29.734 29.700 -0.016 0.000 0.912 82 E HN 0.405 nan 8.360 nan 0.000 0.489 83 S N 0.707 116.395 115.700 -0.020 0.000 3.561 83 S HA -0.187 4.285 4.470 0.003 0.000 0.318 83 S C 0.215 174.786 174.600 -0.049 0.000 1.181 83 S CA 1.231 59.412 58.200 -0.032 0.000 0.916 83 S CB -2.179 61.002 63.200 -0.031 0.000 0.966 83 S HN 0.385 nan 8.310 nan 0.000 0.550 84 T N 2.280 116.805 114.554 -0.048 0.000 2.814 84 T HA 0.303 4.654 4.350 0.003 0.000 0.297 84 T C 0.889 175.562 174.700 -0.045 0.000 0.956 84 T CA 0.002 62.066 62.100 -0.060 0.000 1.123 84 T CB 0.978 69.814 68.868 -0.054 0.000 0.902 84 T HN 0.336 nan 8.240 nan 0.000 0.528 85 D N 2.211 122.586 120.400 -0.042 0.000 2.262 85 D HA 0.133 4.775 4.640 0.003 0.000 0.212 85 D C 1.091 177.357 176.300 -0.056 0.000 0.964 85 D CA 0.473 54.445 54.000 -0.046 0.000 0.875 85 D CB 0.490 41.266 40.800 -0.040 0.000 0.996 85 D HN 0.650 nan 8.370 nan 0.000 0.497 86 G N 0.656 109.425 108.800 -0.050 0.000 2.701 86 G HA2 0.487 4.448 3.960 0.003 0.000 0.300 86 G HA3 0.487 4.448 3.960 0.003 0.000 0.300 86 G C -1.770 173.113 174.900 -0.028 0.000 1.410 86 G CA -0.467 44.604 45.100 -0.048 0.000 1.014 86 G HN 0.022 nan 8.290 nan 0.000 0.509 87 L N 2.320 123.534 121.223 -0.013 0.000 2.296 87 L HA 0.716 5.058 4.340 0.003 0.000 0.286 87 L C -0.642 176.250 176.870 0.038 0.000 1.023 87 L CA -0.824 54.011 54.840 -0.008 0.000 0.812 87 L CB 1.208 43.233 42.059 -0.057 0.000 1.223 87 L HN 0.426 nan 8.230 nan 0.000 0.421 88 I N 5.466 126.069 120.570 0.055 0.000 2.354 88 I HA 0.197 4.369 4.170 0.003 0.000 0.286 88 I C -1.039 175.174 176.117 0.160 0.000 1.007 88 I CA -0.345 61.001 61.300 0.077 0.000 1.167 88 I CB 1.012 39.052 38.000 0.068 0.000 1.320 88 I HN 0.648 nan 8.210 nan 0.000 0.458 89 W N 8.320 129.602 121.300 -0.030 0.000 2.291 89 W HA 0.508 5.170 4.660 0.004 0.000 0.312 89 W C -1.437 175.117 176.519 0.059 0.000 1.061 89 W CA -0.619 56.716 57.345 -0.017 0.000 1.296 89 W CB 1.402 30.836 29.460 -0.043 0.000 1.223 89 W HN 0.126 nan 8.180 nan 0.000 0.421 90 V N 7.395 127.068 119.914 -0.401 0.000 2.407 90 V HA 0.301 4.423 4.120 0.003 0.000 0.278 90 V C 0.076 175.898 176.094 -0.453 0.000 1.037 90 V CA -0.609 61.537 62.300 -0.257 0.000 0.900 90 V CB 1.187 32.920 31.823 -0.151 0.000 0.983 90 V HN 0.274 nan 8.190 nan 0.000 0.459 91 V N 3.161 122.956 119.914 -0.198 0.000 2.680 91 V HA 0.396 4.518 4.120 0.003 0.000 0.309 91 V C -0.350 175.709 176.094 -0.058 0.000 1.052 91 V CA -0.730 61.489 62.300 -0.136 0.000 0.908 91 V CB 2.171 33.991 31.823 -0.004 0.000 1.001 91 V HN 0.883 nan 8.190 nan 0.000 0.431 92 D N 2.448 122.819 120.400 -0.049 0.000 2.393 92 D HA 0.166 4.808 4.640 0.003 0.000 0.232 92 D C 1.142 177.442 176.300 -0.001 0.000 1.192 92 D CA 0.162 54.146 54.000 -0.025 0.000 0.882 92 D CB 1.482 42.268 40.800 -0.023 0.000 1.038 92 D HN 0.471 nan 8.370 nan 0.000 0.499 93 S N 2.541 118.245 115.700 0.007 0.000 2.440 93 S HA -0.133 4.338 4.470 0.003 0.000 0.238 93 S C 1.594 176.204 174.600 0.015 0.000 1.010 93 S CA 1.080 59.291 58.200 0.019 0.000 0.972 93 S CB 0.143 63.357 63.200 0.022 0.000 0.774 93 S HN 0.650 nan 8.310 nan 0.000 0.501 94 A N 0.390 123.215 122.820 0.008 0.000 2.345 94 A HA 0.184 4.505 4.320 0.003 0.000 0.225 94 A C 0.680 178.269 177.584 0.009 0.000 1.243 94 A CA -0.076 51.966 52.037 0.008 0.000 0.875 94 A CB 0.151 19.153 19.000 0.003 0.000 0.929 94 A HN 0.223 nan 8.150 nan 0.000 0.502 95 D N 0.935 121.341 120.400 0.011 0.000 2.772 95 D HA 0.086 4.727 4.640 0.003 0.000 0.273 95 D C 1.575 177.887 176.300 0.021 0.000 1.233 95 D CA -0.452 53.556 54.000 0.013 0.000 0.984 95 D CB 0.070 40.876 40.800 0.011 0.000 1.000 95 D HN 0.455 nan 8.370 nan 0.000 0.514 96 R N 1.143 121.654 120.500 0.019 0.000 2.170 96 R HA -0.235 4.107 4.340 0.003 0.000 0.242 96 R C 1.655 177.969 176.300 0.024 0.000 1.145 96 R CA 1.000 57.113 56.100 0.022 0.000 0.984 96 R CB -0.422 29.889 30.300 0.017 0.000 0.869 96 R HN 0.336 nan 8.270 nan 0.000 0.455 97 Q N 1.493 121.305 119.800 0.021 0.000 2.002 97 Q HA -0.114 4.227 4.340 0.003 0.000 0.204 97 Q C 1.637 177.653 176.000 0.028 0.000 0.988 97 Q CA 1.818 57.633 55.803 0.021 0.000 0.843 97 Q CB 0.047 28.795 28.738 0.017 0.000 0.908 97 Q HN 0.342 nan 8.270 nan 0.000 0.420 98 R N -0.289 120.231 120.500 0.034 0.000 2.346 98 R HA 0.044 4.385 4.340 0.003 0.000 0.225 98 R C 1.508 177.847 176.300 0.065 0.000 0.987 98 R CA 0.002 56.130 56.100 0.047 0.000 1.106 98 R CB 0.005 30.334 30.300 0.048 0.000 1.090 98 R HN 0.359 nan 8.270 nan 0.000 0.502 99 M N 0.645 120.279 119.600 0.056 0.000 2.279 99 M HA -0.128 4.353 4.480 0.003 0.000 0.264 99 M C 1.508 177.851 176.300 0.071 0.000 1.062 99 M CA 1.824 57.165 55.300 0.068 0.000 1.099 99 M CB 0.127 32.757 32.600 0.050 0.000 1.394 99 M HN -0.046 nan 8.290 nan 0.000 0.426 100 Q N -0.101 119.731 119.800 0.053 0.000 2.096 100 Q HA -0.086 4.255 4.340 0.003 0.000 0.197 100 Q C 1.775 177.809 176.000 0.056 0.000 0.964 100 Q CA 1.633 57.461 55.803 0.043 0.000 0.838 100 Q CB -0.263 28.491 28.738 0.028 0.000 0.906 100 Q HN 0.490 nan 8.270 nan 0.000 0.444 101 D N -0.446 119.996 120.400 0.070 0.000 2.144 101 D HA -0.150 4.492 4.640 0.003 0.000 0.200 101 D C 1.869 178.259 176.300 0.150 0.000 0.978 101 D CA 0.902 54.953 54.000 0.086 0.000 0.833 101 D CB -0.340 40.507 40.800 0.078 0.000 0.961 101 D HN 0.275 nan 8.370 nan 0.000 0.470 102 C N 1.262 120.678 119.300 0.193 0.000 2.413 102 C HA -0.152 4.309 4.460 0.003 0.000 0.276 102 C C 2.663 177.825 174.990 0.287 0.000 1.236 102 C CA 1.096 60.325 59.018 0.352 0.000 1.735 102 C CB -0.851 27.070 27.740 0.302 0.000 2.031 102 C HN 0.299 nan 8.230 nan 0.000 0.474 103 Q N 0.694 120.577 119.800 0.137 0.000 2.061 103 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 103 Q C 2.461 178.441 176.000 -0.033 0.000 0.984 103 Q CA 1.860 57.677 55.803 0.024 0.000 0.846 103 Q CB -0.501 28.240 28.738 0.005 0.000 0.902 103 Q HN 0.710 nan 8.270 nan 0.000 0.421 104 R N -0.017 120.487 120.500 0.007 0.000 2.081 104 R HA -0.112 4.230 4.340 0.003 0.000 0.235 104 R C 2.245 178.530 176.300 -0.025 0.000 1.131 104 R CA 1.243 57.334 56.100 -0.014 0.000 0.960 104 R CB -0.127 30.178 30.300 0.008 0.000 0.856 104 R HN 0.307 nan 8.270 nan 0.000 0.436 105 E N 0.938 121.161 120.200 0.038 0.000 2.051 105 E HA -0.191 4.160 4.350 0.003 0.000 0.192 105 E C 2.035 178.510 176.600 -0.209 0.000 0.991 105 E CA 0.870 57.311 56.400 0.069 0.000 0.799 105 E CB -0.310 29.618 29.700 0.379 0.000 0.748 105 E HN 0.141 nan 8.360 nan 0.000 0.449 106 L N 1.634 122.546 121.223 -0.519 0.000 1.994 106 L HA -0.193 4.148 4.340 0.003 0.000 0.208 106 L C 2.162 178.726 176.870 -0.510 0.000 1.071 106 L CA 1.833 56.115 54.840 -0.930 0.000 0.745 106 L CB -0.667 40.743 42.059 -1.081 0.000 0.892 106 L HN -0.021 nan 8.230 nan 0.000 0.431 107 Q N -0.646 118.958 119.800 -0.326 0.000 2.181 107 Q HA -0.194 4.147 4.340 0.003 0.000 0.205 107 Q C 2.505 178.401 176.000 -0.173 0.000 0.980 107 Q CA 1.605 57.271 55.803 -0.229 0.000 0.862 107 Q CB -0.706 27.939 28.738 -0.156 0.000 0.905 107 Q HN 0.673 nan 8.270 nan 0.000 0.429 108 S N 0.201 115.818 115.700 -0.139 0.000 2.368 108 S HA -0.071 4.400 4.470 0.003 0.000 0.225 108 S C 1.992 176.540 174.600 -0.086 0.000 1.030 108 S CA 0.647 58.805 58.200 -0.070 0.000 0.999 108 S CB -0.078 63.115 63.200 -0.011 0.000 0.844 108 S HN 0.328 nan 8.310 nan 0.000 0.459 109 L N 1.069 122.198 121.223 -0.157 0.000 2.083 109 L HA -0.041 4.301 4.340 0.003 0.000 0.209 109 L C 2.270 178.962 176.870 -0.297 0.000 1.083 109 L CA 1.002 55.703 54.840 -0.230 0.000 0.752 109 L CB -0.470 41.400 42.059 -0.316 0.000 0.899 109 L HN 0.353 nan 8.230 nan 0.000 0.433 110 L N -0.243 120.794 121.223 -0.312 0.000 2.362 110 L HA -0.110 4.231 4.340 0.003 0.000 0.219 110 L C 1.937 178.776 176.870 -0.053 0.000 1.134 110 L CA 0.600 55.258 54.840 -0.304 0.000 0.807 110 L CB -0.437 41.432 42.059 -0.316 0.000 0.927 110 L HN 0.292 nan 8.230 nan 0.000 0.447 111 V N -4.860 115.016 119.914 -0.063 0.000 3.542 111 V HA 0.205 4.326 4.120 0.003 0.000 0.296 111 V C 0.785 176.873 176.094 -0.009 0.000 1.364 111 V CA -0.293 62.001 62.300 -0.010 0.000 1.118 111 V CB -0.271 31.541 31.823 -0.018 0.000 0.972 111 V HN 0.088 nan 8.190 nan 0.000 0.430 112 E N 1.981 122.153 120.200 -0.046 0.000 2.316 112 E HA 0.111 4.462 4.350 0.003 0.000 0.275 112 E C 1.029 177.617 176.600 -0.020 0.000 1.029 112 E CA 0.009 56.388 56.400 -0.036 0.000 0.871 112 E CB 1.607 31.213 29.700 -0.157 0.000 1.022 112 E HN 0.409 nan 8.360 nan 0.000 0.418 113 E N 4.188 124.398 120.200 0.017 0.000 2.077 113 E HA -0.190 4.162 4.350 0.003 0.000 0.193 113 E C 0.923 177.529 176.600 0.010 0.000 0.989 113 E CA 1.084 57.492 56.400 0.013 0.000 0.800 113 E CB 0.193 29.906 29.700 0.022 0.000 0.746 113 E HN 0.379 nan 8.360 nan 0.000 0.452 114 R N -0.100 120.425 120.500 0.041 0.000 2.323 114 R HA 0.100 4.442 4.340 0.003 0.000 0.198 114 R C 1.638 177.929 176.300 -0.014 0.000 0.988 114 R CA 0.168 56.299 56.100 0.051 0.000 1.041 114 R CB 0.132 30.525 30.300 0.155 0.000 0.926 114 R HN 0.207 nan 8.270 nan 0.000 0.476 115 L N -0.152 121.020 121.223 -0.086 0.000 2.858 115 L HA 0.311 4.652 4.340 0.003 0.000 0.251 115 L C 0.478 177.376 176.870 0.047 0.000 1.149 115 L CA -0.488 54.286 54.840 -0.110 0.000 0.955 115 L CB 0.513 42.377 42.059 -0.324 0.000 1.289 115 L HN 0.016 nan 8.230 nan 0.000 0.542 116 A N 0.115 122.938 122.820 0.005 0.000 2.531 116 A HA 0.373 4.694 4.320 0.003 0.000 0.236 116 A C 1.518 179.018 177.584 -0.141 0.000 1.062 116 A CA 0.980 52.968 52.037 -0.083 0.000 0.760 116 A CB -0.125 18.820 19.000 -0.092 0.000 0.995 116 A HN 0.613 nan 8.150 nan 0.000 0.501 117 G N 0.774 109.381 108.800 -0.321 0.000 2.284 117 G HA2 0.068 4.030 3.960 0.003 0.000 0.261 117 G HA3 0.068 4.030 3.960 0.003 0.000 0.261 117 G C 0.765 175.603 174.900 -0.104 0.000 0.997 117 G CA 0.735 45.701 45.100 -0.223 0.000 0.621 117 G HN 2.335 nan 8.290 nan 0.000 0.534 118 A N 0.684 123.522 122.820 0.029 0.000 2.511 118 A HA 0.555 4.877 4.320 0.003 0.000 0.242 118 A C 0.875 178.538 177.584 0.132 0.000 1.069 118 A CA 1.351 53.424 52.037 0.061 0.000 0.763 118 A CB 0.163 19.190 19.000 0.046 0.000 1.001 118 A HN 0.828 nan 8.150 nan 0.000 0.498 119 T N 2.329 116.899 114.554 0.027 0.000 2.901 119 T HA 0.360 4.712 4.350 0.003 0.000 0.301 119 T C -0.144 174.639 174.700 0.138 0.000 1.012 119 T CA 0.249 62.390 62.100 0.068 0.000 1.135 119 T CB 0.393 69.197 68.868 -0.105 0.000 0.936 119 T HN 0.534 nan 8.240 nan 0.000 0.539 120 L N 4.767 126.161 121.223 0.285 0.000 2.305 120 L HA 0.674 5.015 4.340 0.003 0.000 0.284 120 L C -1.183 175.907 176.870 0.366 0.000 1.013 120 L CA -0.844 54.142 54.840 0.244 0.000 0.819 120 L CB 1.161 43.319 42.059 0.165 0.000 1.227 120 L HN 0.509 nan 8.230 nan 0.000 0.417 121 L N 6.511 127.870 121.223 0.225 0.000 2.305 121 L HA 0.638 4.980 4.340 0.003 0.000 0.284 121 L C -1.161 175.710 176.870 0.002 0.000 1.013 121 L CA -0.122 54.791 54.840 0.122 0.000 0.819 121 L CB 1.275 43.322 42.059 -0.019 0.000 1.227 121 L HN 0.533 nan 8.230 nan 0.000 0.417 122 I N 6.066 126.639 120.570 0.005 0.000 2.312 122 I HA 0.308 4.480 4.170 0.003 0.000 0.290 122 I C -0.723 175.403 176.117 0.015 0.000 1.008 122 I CA 0.081 61.433 61.300 0.087 0.000 1.226 122 I CB 0.796 38.884 38.000 0.146 0.000 1.371 122 I HN 0.362 nan 8.210 nan 0.000 0.468 123 F N 5.387 125.377 119.950 0.068 0.000 2.350 123 F HA 0.524 5.053 4.527 0.003 0.000 0.365 123 F C 0.742 176.543 175.800 0.001 0.000 1.122 123 F CA -1.024 56.988 58.000 0.020 0.000 1.139 123 F CB 1.034 40.026 39.000 -0.014 0.000 1.220 123 F HN 0.519 nan 8.300 nan 0.000 0.499 124 A N 4.390 127.349 122.820 0.232 0.000 2.807 124 A HA 0.255 4.577 4.320 0.003 0.000 0.307 124 A C 0.380 178.020 177.584 0.093 0.000 1.532 124 A CA -0.400 51.712 52.037 0.125 0.000 1.215 124 A CB -0.769 18.291 19.000 0.099 0.000 1.127 124 A HN 0.681 nan 8.150 nan 0.000 0.543 125 N N 1.286 120.015 118.700 0.048 0.000 2.381 125 N HA 0.203 4.945 4.740 0.003 0.000 0.254 125 N C 0.168 175.666 175.510 -0.019 0.000 1.264 125 N CA 0.127 53.165 53.050 -0.019 0.000 0.942 125 N CB 0.192 38.635 38.487 -0.075 0.000 1.190 125 N HN 0.507 nan 8.380 nan 0.000 0.495 126 K N -0.272 120.107 120.400 -0.035 0.000 3.192 126 K HA -0.181 4.141 4.320 0.003 0.000 0.278 126 K C -0.103 176.492 176.600 -0.009 0.000 1.164 126 K CA 0.216 56.489 56.287 -0.024 0.000 0.816 126 K CB -1.086 31.401 32.500 -0.021 0.000 1.256 126 K HN 0.612 nan 8.250 nan 0.000 0.497 127 Q N 0.667 120.465 119.800 -0.004 0.000 2.500 127 Q HA -0.117 4.225 4.340 0.003 0.000 0.213 127 Q C 1.416 177.418 176.000 0.003 0.000 0.974 127 Q CA 1.497 57.304 55.803 0.007 0.000 0.918 127 Q CB -0.001 28.747 28.738 0.017 0.000 0.980 127 Q HN 0.635 nan 8.270 nan 0.000 0.505 128 D N -0.899 119.499 120.400 -0.004 0.000 2.355 128 D HA -0.046 4.596 4.640 0.003 0.000 0.218 128 D C 0.502 176.800 176.300 -0.003 0.000 1.004 128 D CA 0.005 54.003 54.000 -0.004 0.000 0.880 128 D CB 0.231 41.026 40.800 -0.009 0.000 0.911 128 D HN 0.173 nan 8.370 nan 0.000 0.528 129 L N 0.872 122.093 121.223 -0.003 0.000 2.350 129 L HA 0.200 4.541 4.340 0.003 0.000 0.275 129 L C -1.168 175.703 176.870 0.002 0.000 1.099 129 L CA -1.812 53.027 54.840 -0.001 0.000 0.808 129 L CB 1.242 43.300 42.059 -0.002 0.000 1.149 129 L HN -0.309 nan 8.230 nan 0.000 0.442 130 P HA -0.176 nan 4.420 nan 0.000 0.213 130 P C 1.040 178.343 177.300 0.005 0.000 1.176 130 P CA 1.150 64.252 63.100 0.004 0.000 0.919 130 P CB 0.145 31.847 31.700 0.003 0.000 0.791 131 G N -1.162 107.641 108.800 0.005 0.000 3.332 131 G HA2 0.290 4.251 3.960 0.003 0.000 0.242 131 G HA3 0.290 4.251 3.960 0.003 0.000 0.242 131 G C 0.199 175.105 174.900 0.009 0.000 1.276 131 G CA 0.081 45.186 45.100 0.007 0.000 0.988 131 G HN 0.436 nan 8.290 nan 0.000 0.517 132 A N 0.800 123.626 122.820 0.009 0.000 2.444 132 A HA 0.530 4.852 4.320 0.003 0.000 0.273 132 A C 0.685 178.279 177.584 0.016 0.000 1.136 132 A CA -0.364 51.681 52.037 0.012 0.000 0.799 132 A CB 0.157 19.164 19.000 0.012 0.000 1.081 132 A HN 0.384 nan 8.150 nan 0.000 0.509 133 L N 2.667 123.901 121.223 0.019 0.000 2.483 133 L HA 0.142 4.484 4.340 0.003 0.000 0.275 133 L C 1.453 178.338 176.870 0.025 0.000 1.220 133 L CA -0.176 54.676 54.840 0.021 0.000 0.833 133 L CB 0.280 42.353 42.059 0.024 0.000 1.102 133 L HN 0.933 nan 8.230 nan 0.000 0.490 137 A N 1.629 124.465 122.820 0.027 0.000 1.902 137 A HA 0.092 4.413 4.320 0.003 0.000 0.217 137 A C 2.102 179.700 177.584 0.022 0.000 1.181 137 A CA 1.138 53.189 52.037 0.022 0.000 0.623 137 A CB -0.609 18.404 19.000 0.021 0.000 0.818 137 A HN 0.244 nan 8.150 nan 0.000 0.443 138 I N -0.829 119.758 120.570 0.030 0.000 2.353 138 I HA -0.250 3.921 4.170 0.003 0.000 0.248 138 I C 2.739 178.863 176.117 0.013 0.000 1.119 138 I CA 1.520 62.840 61.300 0.033 0.000 1.417 138 I CB -0.322 37.709 38.000 0.052 0.000 1.078 138 I HN 0.511 nan 8.210 nan 0.000 0.421 139 Q N 1.041 120.852 119.800 0.017 0.000 2.135 139 Q HA -0.280 4.062 4.340 0.003 0.000 0.204 139 Q C 2.132 178.108 176.000 -0.040 0.000 0.981 139 Q CA 1.867 57.664 55.803 -0.010 0.000 0.856 139 Q CB 0.034 28.810 28.738 0.064 0.000 0.902 139 Q HN 0.495 nan 8.270 nan 0.000 0.425 140 E N -0.819 119.375 120.200 -0.010 0.000 2.051 140 E HA -0.117 4.235 4.350 0.003 0.000 0.189 140 E C 1.798 178.383 176.600 -0.024 0.000 0.979 140 E CA 0.736 57.127 56.400 -0.015 0.000 0.803 140 E CB -0.113 29.588 29.700 0.001 0.000 0.761 140 E HN 0.444 nan 8.360 nan 0.000 0.451 141 A N 0.882 123.696 122.820 -0.010 0.000 2.019 141 A HA -0.094 4.227 4.320 0.003 0.000 0.219 141 A C 1.957 179.531 177.584 -0.016 0.000 1.164 141 A CA 0.897 52.931 52.037 -0.004 0.000 0.644 141 A CB -0.312 18.697 19.000 0.015 0.000 0.805 141 A HN 0.297 nan 8.150 nan 0.000 0.449 142 L N -1.513 119.686 121.223 -0.040 0.000 2.607 142 L HA 0.138 4.480 4.340 0.003 0.000 0.228 142 L C 0.037 176.821 176.870 -0.145 0.000 1.123 142 L CA 0.116 54.912 54.840 -0.074 0.000 0.890 142 L CB -0.302 41.717 42.059 -0.067 0.000 1.103 142 L HN 0.416 nan 8.230 nan 0.000 0.468 143 E N 0.032 120.154 120.200 -0.130 0.000 2.389 143 E HA -0.238 4.113 4.350 0.003 0.000 0.243 143 E C 1.062 177.510 176.600 -0.254 0.000 1.154 143 E CA -0.014 56.298 56.400 -0.147 0.000 0.723 143 E CB -1.550 28.081 29.700 -0.116 0.000 1.261 143 E HN 0.506 nan 8.360 nan 0.000 0.390 144 L N -0.123 120.871 121.223 -0.382 0.000 2.141 144 L HA -0.157 4.184 4.340 0.003 0.000 0.209 144 L C 2.008 178.509 176.870 -0.616 0.000 1.094 144 L CA 1.111 55.473 54.840 -0.796 0.000 0.763 144 L CB -0.289 41.020 42.059 -1.249 0.000 0.908 144 L HN 0.184 nan 8.230 nan 0.000 0.437 145 D N 0.010 120.298 120.400 -0.185 0.000 2.263 145 D HA -0.136 4.505 4.640 0.003 0.000 0.208 145 D C 2.294 178.628 176.300 0.057 0.000 0.971 145 D CA 1.692 55.745 54.000 0.087 0.000 0.867 145 D CB 0.131 40.985 40.800 0.089 0.000 0.929 145 D HN 0.418 nan 8.370 nan 0.000 0.492 146 S N 0.008 115.682 115.700 -0.043 0.000 2.496 146 S HA 0.002 4.474 4.470 0.003 0.000 0.224 146 S C 1.136 175.729 174.600 -0.012 0.000 0.996 146 S CA -0.250 57.938 58.200 -0.021 0.000 0.927 146 S CB -0.159 63.012 63.200 -0.048 0.000 0.774 146 S HN 0.105 nan 8.310 nan 0.000 0.524 147 I N 2.188 122.712 120.570 -0.076 0.000 2.668 147 I HA 0.199 4.371 4.170 0.003 0.000 0.285 147 I C 1.316 177.532 176.117 0.164 0.000 1.168 147 I CA -0.113 61.164 61.300 -0.038 0.000 1.424 147 I CB 0.536 38.367 38.000 -0.282 0.000 1.377 147 I HN 0.124 nan 8.210 nan 0.000 0.560 148 R N 2.293 122.893 120.500 0.166 0.000 2.504 148 R HA 0.139 4.481 4.340 0.003 0.000 0.341 148 R C 0.918 177.302 176.300 0.141 0.000 0.905 148 R CA 0.082 56.288 56.100 0.176 0.000 1.133 148 R CB 0.111 30.477 30.300 0.109 0.000 1.704 148 R HN 0.471 nan 8.270 nan 0.000 0.503 149 S N -0.257 115.525 115.700 0.137 0.000 2.556 149 S HA 0.203 4.675 4.470 0.003 0.000 0.216 149 S C -0.511 173.942 174.600 -0.246 0.000 0.970 149 S CA 0.071 58.249 58.200 -0.036 0.000 0.912 149 S CB 0.122 63.286 63.200 -0.059 0.000 0.790 149 S HN 0.276 nan 8.310 nan 0.000 0.504 150 H N -0.145 119.014 119.070 0.149 0.000 2.865 150 H HA 0.374 4.931 4.556 0.002 0.000 0.362 150 H C -0.649 174.914 175.328 0.392 0.000 1.114 150 H CA -0.687 55.474 56.048 0.188 0.000 1.208 150 H CB 0.688 30.526 29.762 0.126 0.000 1.727 150 H HN 0.214 nan 8.280 nan 0.000 0.534 151 H N 2.715 121.958 119.070 0.288 0.000 2.732 151 H HA 0.090 4.647 4.556 0.003 0.000 0.351 151 H C -0.302 175.304 175.328 0.464 0.000 1.090 151 H CA -0.200 56.012 56.048 0.273 0.000 1.431 151 H CB 1.110 30.991 29.762 0.200 0.000 1.447 151 H HN 0.597 nan 8.280 nan 0.000 0.582 152 W N 2.638 124.143 121.300 0.342 0.000 3.118 152 W HA 0.594 5.252 4.660 -0.002 0.000 0.328 152 W C -1.858 174.561 176.519 -0.168 0.000 1.239 152 W CA -1.026 56.434 57.345 0.192 0.000 1.176 152 W CB 1.856 31.356 29.460 0.068 0.000 1.433 152 W HN 0.500 nan 8.180 nan 0.000 0.562 153 R N 2.469 122.879 120.500 -0.149 0.000 2.536 153 R HA 0.526 4.868 4.340 0.003 0.000 0.269 153 R C -2.087 174.118 176.300 -0.158 0.000 1.113 153 R CA -0.733 55.008 56.100 -0.598 0.000 0.948 153 R CB 2.798 32.056 30.300 -1.737 0.000 1.237 153 R HN 0.743 nan 8.270 nan 0.000 0.441 154 I N 3.060 123.626 120.570 -0.006 0.000 2.353 154 I HA 0.310 4.481 4.170 0.003 0.000 0.293 154 I C -1.114 174.975 176.117 -0.047 0.000 0.992 154 I CA -0.362 60.965 61.300 0.045 0.000 1.268 154 I CB 1.422 39.514 38.000 0.154 0.000 1.387 154 I HN 0.642 nan 8.210 nan 0.000 0.478 155 Q N 5.831 125.623 119.800 -0.015 0.000 2.303 155 Q HA 0.513 4.855 4.340 0.003 0.000 0.267 155 Q C -0.682 175.427 176.000 0.182 0.000 1.011 155 Q CA -0.539 55.293 55.803 0.048 0.000 0.740 155 Q CB 1.895 30.643 28.738 0.017 0.000 1.250 155 Q HN 0.789 nan 8.270 nan 0.000 0.458 156 G N 1.980 110.855 108.800 0.125 0.000 2.483 156 G HA2 0.507 4.468 3.960 0.003 0.000 0.248 156 G HA3 0.507 4.468 3.960 0.003 0.000 0.248 156 G C -0.175 174.806 174.900 0.135 0.000 1.248 156 G CA 0.354 45.526 45.100 0.120 0.000 0.838 156 G HN 1.137 nan 8.290 nan 0.000 0.566 157 C N -0.930 118.425 119.300 0.092 0.000 3.295 157 C HA 0.856 5.317 4.460 0.003 0.000 0.341 157 C C -0.451 174.519 174.990 -0.034 0.000 1.418 157 C CA -0.934 58.099 59.018 0.024 0.000 1.240 157 C CB 1.396 29.111 27.740 -0.042 0.000 1.562 157 C HN 0.952 nan 8.230 nan 0.000 0.457 158 S N -0.278 115.386 115.700 -0.061 0.000 2.779 158 S HA 0.659 5.130 4.470 0.003 0.000 0.293 158 S C 0.590 175.134 174.600 -0.093 0.000 1.150 158 S CA 0.340 58.502 58.200 -0.063 0.000 1.057 158 S CB 1.269 64.450 63.200 -0.032 0.000 1.021 158 S HN 1.977 nan 8.310 nan 0.000 0.485 159 A N 4.147 126.897 122.820 -0.116 0.000 2.014 159 A HA 0.057 4.378 4.320 0.003 0.000 0.218 159 A C 1.985 179.527 177.584 -0.069 0.000 1.163 159 A CA 1.632 53.597 52.037 -0.120 0.000 0.652 159 A CB -0.822 18.097 19.000 -0.135 0.000 0.808 159 A HN 1.380 nan 8.150 nan 0.000 0.449 160 V N -1.860 118.023 119.914 -0.052 0.000 2.379 160 V HA -0.136 3.986 4.120 0.003 0.000 0.245 160 V C 2.366 178.443 176.094 -0.028 0.000 1.044 160 V CA 2.424 64.703 62.300 -0.035 0.000 1.036 160 V CB -1.794 30.012 31.823 -0.028 0.000 0.664 160 V HN 0.630 nan 8.190 nan 0.000 0.453 161 T N -3.092 111.446 114.554 -0.027 0.000 3.051 161 T HA 0.392 4.743 4.350 0.003 0.000 0.255 161 T C 1.793 176.483 174.700 -0.017 0.000 1.085 161 T CA 1.180 63.269 62.100 -0.018 0.000 1.109 161 T CB 0.297 69.158 68.868 -0.012 0.000 0.921 161 T HN 1.645 nan 8.240 nan 0.000 0.488 162 G N 1.264 110.048 108.800 -0.027 0.000 2.176 162 G HA2 -0.265 3.697 3.960 0.003 0.000 0.253 162 G HA3 -0.265 3.697 3.960 0.003 0.000 0.253 162 G C -0.146 174.752 174.900 -0.004 0.000 0.979 162 G CA 0.187 45.275 45.100 -0.019 0.000 0.641 162 G HN 0.862 nan 8.290 nan 0.000 0.530 163 E N 1.118 121.315 120.200 -0.005 0.000 2.417 163 E HA 0.366 4.718 4.350 0.003 0.000 0.261 163 E C 0.774 177.391 176.600 0.028 0.000 1.000 163 E CA 0.423 56.831 56.400 0.014 0.000 0.919 163 E CB 0.033 29.740 29.700 0.011 0.000 0.955 163 E HN 0.271 nan 8.360 nan 0.000 0.455 164 D N 2.809 123.247 120.400 0.063 0.000 3.076 164 D HA -0.238 4.404 4.640 0.003 0.000 0.218 164 D C 0.909 177.311 176.300 0.170 0.000 1.156 164 D CA 0.769 54.835 54.000 0.110 0.000 0.921 164 D CB -1.000 39.864 40.800 0.106 0.000 1.113 164 D HN 0.534 nan 8.370 nan 0.000 0.418 165 L N 0.020 121.312 121.223 0.116 0.000 2.044 165 L HA -0.093 4.248 4.340 0.003 0.000 0.205 165 L C 2.786 179.847 176.870 0.318 0.000 1.075 165 L CA 0.938 55.858 54.840 0.133 0.000 0.747 165 L CB -0.311 41.774 42.059 0.043 0.000 0.903 165 L HN 0.131 nan 8.230 nan 0.000 0.435 166 L N -0.312 121.078 121.223 0.278 0.000 2.012 166 L HA -0.172 4.170 4.340 0.003 0.000 0.210 166 L C -0.145 176.891 176.870 0.276 0.000 1.073 166 L CA 1.524 56.549 54.840 0.309 0.000 0.748 166 L CB -1.758 40.459 42.059 0.263 0.000 0.891 166 L HN 0.188 nan 8.230 nan 0.000 0.431 167 P HA -0.172 nan 4.420 nan 0.000 0.216 167 P C 1.523 178.952 177.300 0.215 0.000 1.150 167 P CA 1.856 65.074 63.100 0.197 0.000 0.843 167 P CB -0.175 31.616 31.700 0.152 0.000 0.787 168 G N -0.321 108.626 108.800 0.245 0.000 2.404 168 G HA2 -0.190 3.771 3.960 0.003 0.000 0.214 168 G HA3 -0.190 3.771 3.960 0.003 0.000 0.214 168 G C 1.442 176.422 174.900 0.133 0.000 1.189 168 G CA 0.425 45.597 45.100 0.120 0.000 0.789 168 G HN 0.112 nan 8.290 nan 0.000 0.533 169 I N 1.791 122.466 120.570 0.175 0.000 2.179 169 I HA -0.116 4.055 4.170 0.003 0.000 0.242 169 I C 2.260 178.432 176.117 0.092 0.000 1.088 169 I CA 1.293 62.632 61.300 0.065 0.000 1.357 169 I CB -0.919 37.055 38.000 -0.044 0.000 1.051 169 I HN 0.111 nan 8.210 nan 0.000 0.409 170 D N -0.296 120.221 120.400 0.195 0.000 2.123 170 D HA -0.248 4.393 4.640 0.003 0.000 0.196 170 D C 1.912 178.268 176.300 0.093 0.000 0.992 170 D CA 1.129 55.231 54.000 0.171 0.000 0.833 170 D CB -0.389 40.545 40.800 0.224 0.000 0.954 170 D HN 0.519 nan 8.370 nan 0.000 0.455 171 W N 1.477 122.776 121.300 -0.002 0.000 2.355 171 W HA -0.164 4.497 4.660 0.003 0.000 0.309 171 W C 2.067 178.553 176.519 -0.055 0.000 1.206 171 W CA 0.848 58.177 57.345 -0.027 0.000 1.284 171 W CB -0.622 28.815 29.460 -0.039 0.000 1.145 171 W HN -0.022 nan 8.180 nan 0.000 0.502 172 L N 1.077 122.166 121.223 -0.222 0.000 2.043 172 L HA -0.221 4.121 4.340 0.003 0.000 0.212 172 L C 2.330 178.876 176.870 -0.541 0.000 1.075 172 L CA 2.168 56.688 54.840 -0.532 0.000 0.752 172 L CB -1.066 40.901 42.059 -0.154 0.000 0.891 172 L HN 0.173 nan 8.230 nan 0.000 0.432 173 L N -1.038 119.929 121.223 -0.427 0.000 2.093 173 L HA -0.162 4.180 4.340 0.003 0.000 0.208 173 L C 2.231 178.814 176.870 -0.479 0.000 1.085 173 L CA 1.116 55.601 54.840 -0.591 0.000 0.755 173 L CB -0.870 40.672 42.059 -0.860 0.000 0.904 173 L HN 0.279 nan 8.230 nan 0.000 0.435 174 D N -0.010 120.179 120.400 -0.351 0.000 2.144 174 D HA -0.201 4.441 4.640 0.003 0.000 0.200 174 D C 1.718 177.858 176.300 -0.266 0.000 0.978 174 D CA 1.424 55.305 54.000 -0.199 0.000 0.833 174 D CB -0.031 40.691 40.800 -0.130 0.000 0.961 174 D HN 0.335 nan 8.370 nan 0.000 0.470 175 D N 0.110 120.195 120.400 -0.525 0.000 2.117 175 D HA -0.053 4.589 4.640 0.003 0.000 0.198 175 D C 2.224 178.353 176.300 -0.285 0.000 0.982 175 D CA 0.584 54.318 54.000 -0.444 0.000 0.828 175 D CB 0.024 40.345 40.800 -0.798 0.000 0.967 175 D HN 0.093 nan 8.370 nan 0.000 0.464 176 I N -0.181 120.198 120.570 -0.317 0.000 2.226 176 I HA -0.241 3.931 4.170 0.003 0.000 0.245 176 I C 2.419 178.474 176.117 -0.104 0.000 1.100 176 I CA 0.889 62.068 61.300 -0.203 0.000 1.374 176 I CB -0.376 37.503 38.000 -0.202 0.000 1.057 176 I HN 0.050 nan 8.210 nan 0.000 0.413 177 S N 0.586 116.254 115.700 -0.054 0.000 2.399 177 S HA -0.156 4.315 4.470 0.003 0.000 0.231 177 S C 1.939 176.549 174.600 0.016 0.000 1.022 177 S CA 1.587 59.826 58.200 0.065 0.000 0.983 177 S CB -0.336 63.003 63.200 0.232 0.000 0.803 177 S HN 0.586 nan 8.310 nan 0.000 0.480 178 S N 0.742 116.429 115.700 -0.023 0.000 2.786 178 S HA 0.248 4.720 4.470 0.003 0.000 0.223 178 S C 0.543 175.125 174.600 -0.030 0.000 0.956 178 S CA -0.441 57.749 58.200 -0.016 0.000 0.961 178 S CB -0.194 62.999 63.200 -0.010 0.000 0.784 178 S HN 0.395 nan 8.310 nan 0.000 0.519 179 R N 0.000 120.473 120.500 -0.046 0.000 2.786 179 R HA 0.000 4.342 4.340 0.003 0.000 0.208 179 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 179 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 179 R HN 0.000 nan 8.270 nan 0.000 0.535