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 3dos_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADLTASFTVT ATLVEPARIT LTYKEGAPIT IMDNGNIDTE LLVGTLTLGG DATA SEQUENCE YKTGTTSTSV NFTDAAGDPM YLTFTSQDGN NHQFTTKVIG KDSRDFDISP DATA SEQUENCE KVNGENLVGD DVVLATGSQD FFVRSIGSKG GKLAAGKYTD AVTVTVSNQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 1.731 122.133 120.400 0.004 0.000 2.280 2 D HA 0.582 5.221 4.640 -0.001 0.000 0.243 2 D C -0.299 176.005 176.300 0.006 0.000 1.129 2 D CA 0.398 54.401 54.000 0.005 0.000 0.848 2 D CB 1.093 41.896 40.800 0.005 0.000 1.107 2 D HN 0.457 nan 8.370 nan 0.000 0.471 3 L N 2.090 123.317 121.223 0.007 0.000 2.329 3 L HA 0.530 4.870 4.340 -0.001 0.000 0.279 3 L C 0.577 177.454 176.870 0.011 0.000 1.014 3 L CA -0.810 54.035 54.840 0.008 0.000 0.814 3 L CB 1.763 43.827 42.059 0.008 0.000 1.257 3 L HN 0.366 nan 8.230 nan 0.000 0.424 4 T N -0.153 114.409 114.554 0.013 0.000 2.918 4 T HA 0.897 5.246 4.350 -0.001 0.000 0.286 4 T C -0.419 174.295 174.700 0.023 0.000 1.026 4 T CA -0.660 61.450 62.100 0.017 0.000 1.031 4 T CB 2.376 71.254 68.868 0.016 0.000 1.046 4 T HN 0.753 nan 8.240 nan 0.000 0.479 5 A N 1.466 124.305 122.820 0.031 0.000 2.566 5 A HA 0.923 5.242 4.320 -0.001 0.000 0.292 5 A C -0.304 177.316 177.584 0.060 0.000 1.112 5 A CA -0.760 51.304 52.037 0.046 0.000 0.707 5 A CB 1.511 20.542 19.000 0.051 0.000 1.302 5 A HN 1.704 nan 8.150 nan 0.000 0.409 6 S N -0.428 115.320 115.700 0.080 0.000 2.569 6 S HA 0.894 5.363 4.470 -0.001 0.000 0.280 6 S C -1.135 173.568 174.600 0.171 0.000 1.111 6 S CA -0.547 57.708 58.200 0.091 0.000 0.887 6 S CB 1.548 64.770 63.200 0.037 0.000 1.095 6 S HN 1.418 nan 8.310 nan 0.000 0.476 7 F N 0.381 120.331 119.950 -0.000 0.000 2.641 7 F HA 0.541 5.067 4.527 -0.001 0.000 0.308 7 F C -0.669 175.131 175.800 0.000 0.000 1.105 7 F CA -0.231 57.769 58.000 -0.000 0.000 0.964 7 F CB 2.311 41.311 39.000 -0.000 0.000 1.294 7 F HN 0.686 nan 8.300 nan 0.000 0.442 8 T N 4.845 119.172 114.554 -0.378 0.000 2.727 8 T HA 0.465 4.814 4.350 -0.001 0.000 0.298 8 T C -0.364 174.392 174.700 0.093 0.000 0.942 8 T CA -0.469 61.554 62.100 -0.128 0.000 0.997 8 T CB 0.268 69.016 68.868 -0.199 0.000 0.917 8 T HN 0.526 nan 8.240 nan 0.000 0.487 9 V N 2.614 122.627 119.914 0.165 0.000 2.732 9 V HA 0.849 4.968 4.120 -0.001 0.000 0.297 9 V C 0.281 176.430 176.094 0.091 0.000 1.060 9 V CA -0.693 61.710 62.300 0.172 0.000 1.038 9 V CB 0.906 32.805 31.823 0.126 0.000 1.003 9 V HN 0.915 nan 8.190 nan 0.000 0.481 10 T N 0.980 115.586 114.554 0.087 0.000 2.906 10 T HA 0.919 5.268 4.350 -0.001 0.000 0.295 10 T C -0.455 174.270 174.700 0.043 0.000 1.061 10 T CA -0.194 61.939 62.100 0.055 0.000 1.000 10 T CB 1.788 70.690 68.868 0.057 0.000 1.103 10 T HN 2.017 nan 8.240 nan 0.000 0.486 11 A N 1.118 123.956 122.820 0.029 0.000 2.572 11 A HA 0.790 5.110 4.320 -0.001 0.000 0.295 11 A C -0.482 177.113 177.584 0.017 0.000 1.072 11 A CA -0.973 51.077 52.037 0.023 0.000 0.691 11 A CB 1.603 20.614 19.000 0.019 0.000 1.291 11 A HN 0.896 nan 8.150 nan 0.000 0.404 12 T N 2.473 117.036 114.554 0.015 0.000 2.770 12 T HA 0.568 4.918 4.350 -0.001 0.000 0.283 12 T C -0.442 174.263 174.700 0.010 0.000 0.988 12 T CA -0.203 61.904 62.100 0.012 0.000 0.957 12 T CB 0.370 69.245 68.868 0.011 0.000 0.930 12 T HN 0.443 nan 8.240 nan 0.000 0.443 13 L N 3.939 125.167 121.223 0.008 0.000 2.295 13 L HA 0.749 5.089 4.340 -0.001 0.000 0.285 13 L C 0.142 177.016 176.870 0.006 0.000 1.035 13 L CA -1.261 53.583 54.840 0.007 0.000 0.806 13 L CB 1.375 43.438 42.059 0.006 0.000 1.214 13 L HN 0.434 nan 8.230 nan 0.000 0.426 14 V N -0.087 119.830 119.914 0.006 0.000 2.628 14 V HA 0.546 4.665 4.120 -0.001 0.000 0.306 14 V C -0.555 175.542 176.094 0.005 0.000 1.045 14 V CA -0.773 61.531 62.300 0.006 0.000 0.905 14 V CB 2.020 33.847 31.823 0.006 0.000 0.997 14 V HN 0.768 nan 8.190 nan 0.000 0.436 15 E N 4.825 125.029 120.200 0.007 0.000 2.081 15 E HA 0.590 4.940 4.350 -0.001 0.000 0.276 15 E C -2.299 174.306 176.600 0.008 0.000 0.950 15 E CA -1.593 54.811 56.400 0.007 0.000 0.776 15 E CB 1.021 30.727 29.700 0.009 0.000 1.094 15 E HN 0.843 nan 8.360 nan 0.000 0.402 16 P HA 0.144 nan 4.420 nan 0.000 0.272 16 P C -1.177 176.130 177.300 0.012 0.000 1.230 16 P CA -0.521 62.583 63.100 0.007 0.000 0.788 16 P CB 0.909 32.611 31.700 0.003 0.000 0.949 17 A N 2.722 125.550 122.820 0.013 0.000 2.650 17 A HA 0.268 4.587 4.320 -0.001 0.000 0.320 17 A C 0.328 177.923 177.584 0.018 0.000 1.466 17 A CA -0.578 51.471 52.037 0.020 0.000 1.099 17 A CB -0.480 18.531 19.000 0.019 0.000 1.136 17 A HN 0.394 nan 8.150 nan 0.000 0.532 18 R N 2.317 122.828 120.500 0.018 0.000 2.265 18 R HA 0.557 4.897 4.340 -0.001 0.000 0.319 18 R C -0.961 175.355 176.300 0.027 0.000 1.006 18 R CA -0.497 55.610 56.100 0.012 0.000 0.880 18 R CB 1.361 31.659 30.300 -0.004 0.000 1.077 18 R HN 0.457 nan 8.270 nan 0.000 0.454 19 I N 3.134 123.721 120.570 0.028 0.000 2.447 19 I HA 0.206 4.375 4.170 -0.001 0.000 0.287 19 I C 0.464 176.602 176.117 0.035 0.000 1.023 19 I CA -0.449 60.880 61.300 0.048 0.000 1.083 19 I CB 1.691 39.717 38.000 0.044 0.000 1.245 19 I HN 0.695 nan 8.210 nan 0.000 0.434 20 T N 4.053 118.631 114.554 0.041 0.000 2.940 20 T HA 0.855 5.205 4.350 -0.001 0.000 0.288 20 T C -0.859 173.881 174.700 0.067 0.000 1.045 20 T CA -0.841 61.283 62.100 0.039 0.000 1.018 20 T CB 2.573 71.452 68.868 0.018 0.000 1.151 20 T HN 0.313 nan 8.240 nan 0.000 0.529 21 L N 0.869 122.136 121.223 0.072 0.000 2.614 21 L HA 0.580 4.919 4.340 -0.001 0.000 0.264 21 L C -0.971 175.969 176.870 0.116 0.000 0.940 21 L CA -0.116 54.789 54.840 0.109 0.000 0.903 21 L CB 2.177 44.301 42.059 0.108 0.000 1.306 21 L HN 0.993 nan 8.230 nan 0.000 0.410 22 T N 4.110 118.743 114.554 0.131 0.000 2.779 22 T HA 0.414 4.763 4.350 -0.001 0.000 0.280 22 T C -1.397 173.442 174.700 0.231 0.000 0.987 22 T CA -0.097 62.086 62.100 0.138 0.000 0.966 22 T CB 0.831 69.749 68.868 0.083 0.000 0.933 22 T HN 0.358 nan 8.240 nan 0.000 0.442 23 Y N 3.152 123.500 120.300 0.080 0.000 2.342 23 Y HA 0.458 5.008 4.550 -0.001 0.000 0.338 23 Y C 0.013 175.959 175.900 0.077 0.000 0.965 23 Y CA -1.400 56.754 58.100 0.091 0.000 1.159 23 Y CB 0.846 39.371 38.460 0.108 0.000 1.157 23 Y HN 0.461 nan 8.280 nan 0.000 0.486 24 K N 5.905 126.069 120.400 -0.393 0.000 2.334 24 K HA 0.217 4.537 4.320 -0.001 0.000 0.265 24 K C -0.463 175.743 176.600 -0.656 0.000 1.039 24 K CA -0.406 55.643 56.287 -0.396 0.000 0.920 24 K CB 0.523 32.937 32.500 -0.144 0.000 1.160 24 K HN 0.772 nan 8.250 nan 0.000 0.451 25 E N 1.702 121.530 120.200 -0.621 0.000 2.608 25 E HA -0.084 4.265 4.350 -0.001 0.000 0.259 25 E C 0.426 176.922 176.600 -0.172 0.000 0.951 25 E CA 0.178 56.356 56.400 -0.369 0.000 0.945 25 E CB 0.595 30.206 29.700 -0.148 0.000 0.916 25 E HN 0.722 nan 8.360 nan 0.000 0.477 26 G N 1.725 110.474 108.800 -0.084 0.000 2.543 26 G HA2 0.468 4.427 3.960 -0.001 0.000 0.290 26 G HA3 0.468 4.427 3.960 -0.001 0.000 0.290 26 G C -0.414 174.472 174.900 -0.025 0.000 1.310 26 G CA -0.178 44.904 45.100 -0.030 0.000 1.025 26 G HN 0.683 nan 8.290 nan 0.000 0.502 27 A N 0.533 123.340 122.820 -0.022 0.000 2.555 27 A HA 0.430 4.750 4.320 -0.001 0.000 0.233 27 A C -1.437 176.130 177.584 -0.028 0.000 1.060 27 A CA -0.455 51.567 52.037 -0.025 0.000 0.759 27 A CB -0.565 18.417 19.000 -0.030 0.000 0.995 27 A HN 0.532 nan 8.150 nan 0.000 0.506 28 P HA 0.161 nan 4.420 nan 0.000 0.266 28 P C -0.770 176.494 177.300 -0.060 0.000 1.195 28 P CA 0.433 63.515 63.100 -0.031 0.000 0.768 28 P CB 0.280 31.969 31.700 -0.018 0.000 0.838 29 I N 2.284 122.799 120.570 -0.092 0.000 2.321 29 I HA 0.145 4.315 4.170 -0.001 0.000 0.291 29 I C 0.678 176.706 176.117 -0.147 0.000 0.998 29 I CA -0.231 60.980 61.300 -0.149 0.000 1.227 29 I CB 1.029 38.878 38.000 -0.252 0.000 1.368 29 I HN 0.238 nan 8.210 nan 0.000 0.466 30 T N 6.326 120.803 114.554 -0.127 0.000 2.856 30 T HA 0.562 4.911 4.350 -0.001 0.000 0.292 30 T C 0.068 174.683 174.700 -0.141 0.000 0.980 30 T CA -0.507 61.527 62.100 -0.110 0.000 1.091 30 T CB 0.959 69.780 68.868 -0.078 0.000 0.936 30 T HN 0.236 nan 8.240 nan 0.000 0.503 31 I N 2.386 122.878 120.570 -0.129 0.000 2.440 31 I HA 0.310 4.479 4.170 -0.001 0.000 0.294 31 I C 0.464 176.525 176.117 -0.093 0.000 0.995 31 I CA -0.927 60.292 61.300 -0.134 0.000 1.306 31 I CB 0.956 38.879 38.000 -0.128 0.000 1.407 31 I HN 0.439 nan 8.210 nan 0.000 0.501 32 M N 3.024 122.570 119.600 -0.089 0.000 2.198 32 M HA 0.142 4.622 4.480 -0.001 0.000 0.315 32 M C 1.576 177.845 176.300 -0.051 0.000 1.134 32 M CA 1.084 56.346 55.300 -0.064 0.000 1.171 32 M CB 0.489 33.053 32.600 -0.059 0.000 1.413 32 M HN 0.793 nan 8.290 nan 0.000 0.467 33 D N 0.655 121.032 120.400 -0.039 0.000 2.149 33 D HA -0.214 4.425 4.640 -0.001 0.000 0.194 33 D C 1.020 177.304 176.300 -0.027 0.000 1.001 33 D CA 1.943 55.925 54.000 -0.029 0.000 0.849 33 D CB -1.075 nan 40.800 nan 0.000 0.939 33 D HN 0.821 nan 8.370 nan 0.000 0.449 34 N N -0.840 117.842 118.700 -0.029 0.000 2.370 34 N HA 0.306 5.045 4.740 -0.001 0.000 0.198 34 N C 1.540 177.033 175.510 -0.027 0.000 1.156 34 N CA 1.055 54.091 53.050 -0.023 0.000 0.839 34 N CB 0.128 38.603 38.487 -0.020 0.000 0.989 34 N HN 0.866 nan 8.380 nan 0.000 0.468 35 G N -0.595 108.181 108.800 -0.041 0.000 2.179 35 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 35 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 35 G C -0.276 174.582 174.900 -0.069 0.000 0.977 35 G CA 0.022 45.090 45.100 -0.052 0.000 0.641 35 G HN 0.500 nan 8.290 nan 0.000 0.533 36 N N 0.437 119.094 118.700 -0.071 0.000 2.495 36 N HA 0.673 5.413 4.740 -0.001 0.000 0.280 36 N C 0.697 176.127 175.510 -0.133 0.000 1.168 36 N CA 0.147 53.145 53.050 -0.088 0.000 0.978 36 N CB 1.285 39.733 38.487 -0.064 0.000 1.191 36 N HN 0.697 nan 8.380 nan 0.000 0.497 37 I N -2.535 117.930 120.570 -0.175 0.000 2.863 37 I HA 0.504 4.673 4.170 -0.001 0.000 0.311 37 I C 0.215 176.237 176.117 -0.159 0.000 1.026 37 I CA -0.981 60.187 61.300 -0.219 0.000 1.077 37 I CB 1.137 38.907 38.000 -0.383 0.000 1.262 37 I HN 0.118 nan 8.210 nan 0.000 0.461 38 D N 1.508 121.819 120.400 -0.147 0.000 2.360 38 D HA 0.203 4.843 4.640 -0.001 0.000 0.242 38 D C -0.544 175.700 176.300 -0.095 0.000 1.184 38 D CA 0.249 54.187 54.000 -0.103 0.000 0.930 38 D CB 1.340 42.086 40.800 -0.090 0.000 1.161 38 D HN 0.683 nan 8.370 nan 0.000 0.447 39 T N 1.266 115.784 114.554 -0.060 0.000 2.902 39 T HA 0.230 4.579 4.350 -0.001 0.000 0.283 39 T C -0.376 174.310 174.700 -0.024 0.000 1.009 39 T CA -0.241 61.837 62.100 -0.036 0.000 1.051 39 T CB 0.434 69.289 68.868 -0.021 0.000 0.999 39 T HN 0.413 nan 8.240 nan 0.000 0.474 40 E N 0.793 120.991 120.200 -0.004 0.000 3.547 40 E HA -0.149 4.201 4.350 -0.001 0.000 0.309 40 E C -0.225 176.369 176.600 -0.011 0.000 0.855 40 E CA 0.325 56.727 56.400 0.003 0.000 1.122 40 E CB -1.997 27.700 29.700 -0.004 0.000 1.569 40 E HN 0.635 nan 8.360 nan 0.000 0.429 41 L N 1.099 122.309 121.223 -0.023 0.000 2.456 41 L HA 0.068 4.408 4.340 -0.001 0.000 0.272 41 L C 0.987 177.858 176.870 0.002 0.000 1.189 41 L CA -0.411 54.410 54.840 -0.032 0.000 0.846 41 L CB 0.083 42.101 42.059 -0.068 0.000 1.111 41 L HN 0.036 nan 8.230 nan 0.000 0.475 42 L N 4.541 125.765 121.223 0.002 0.000 2.385 42 L HA 0.096 4.436 4.340 -0.001 0.000 0.285 42 L C 0.746 177.649 176.870 0.055 0.000 1.125 42 L CA 0.510 55.377 54.840 0.046 0.000 0.890 42 L CB 0.843 42.918 42.059 0.026 0.000 1.251 42 L HN 0.429 nan 8.230 nan 0.000 0.445 43 V N 4.294 124.259 119.914 0.085 0.000 2.427 43 V HA 0.222 4.342 4.120 -0.001 0.000 0.248 43 V C 1.284 177.468 176.094 0.150 0.000 1.051 43 V CA 1.287 63.635 62.300 0.080 0.000 1.048 43 V CB -1.003 30.856 31.823 0.061 0.000 0.666 43 V HN 0.922 nan 8.190 nan 0.000 0.456 44 G N -1.598 107.337 108.800 0.225 0.000 2.466 44 G HA2 0.498 4.457 3.960 -0.001 0.000 0.291 44 G HA3 0.498 4.457 3.960 -0.001 0.000 0.291 44 G C -1.283 173.799 174.900 0.304 0.000 1.460 44 G CA -0.323 44.911 45.100 0.224 0.000 0.791 44 G HN -0.080 nan 8.290 nan 0.000 0.505 45 T N 1.196 115.851 114.554 0.169 0.000 2.809 45 T HA 0.560 4.909 4.350 -0.001 0.000 0.284 45 T C -0.106 174.727 174.700 0.221 0.000 0.992 45 T CA -0.324 61.885 62.100 0.181 0.000 0.957 45 T CB 1.126 70.082 68.868 0.146 0.000 0.942 45 T HN 0.444 nan 8.240 nan 0.000 0.439 46 L N 2.904 124.256 121.223 0.215 0.000 2.292 46 L HA 0.505 4.845 4.340 -0.001 0.000 0.284 46 L C 0.471 177.399 176.870 0.097 0.000 1.065 46 L CA -0.525 54.467 54.840 0.254 0.000 0.806 46 L CB 1.009 43.270 42.059 0.338 0.000 1.175 46 L HN 0.548 nan 8.230 nan 0.000 0.431 47 T N 4.310 118.928 114.554 0.107 0.000 2.788 47 T HA 0.411 4.760 4.350 -0.001 0.000 0.296 47 T C -0.516 174.247 174.700 0.106 0.000 1.009 47 T CA -0.352 61.771 62.100 0.039 0.000 0.949 47 T CB 1.074 69.947 68.868 0.009 0.000 0.946 47 T HN 0.200 nan 8.240 nan 0.000 0.453 48 L N 4.275 125.576 121.223 0.130 0.000 2.276 48 L HA 0.780 5.120 4.340 -0.001 0.000 0.286 48 L C 0.386 177.378 176.870 0.204 0.000 1.061 48 L CA 0.428 55.403 54.840 0.225 0.000 0.807 48 L CB 0.434 42.701 42.059 0.347 0.000 1.177 48 L HN 0.730 nan 8.230 nan 0.000 0.429 49 G N 1.526 110.387 108.800 0.102 0.000 3.022 49 G HA2 0.546 4.506 3.960 -0.001 0.000 0.284 49 G HA3 0.546 4.506 3.960 -0.001 0.000 0.284 49 G C 0.299 175.108 174.900 -0.151 0.000 1.375 49 G CA -0.231 44.794 45.100 -0.126 0.000 0.902 49 G HN 1.219 nan 8.290 nan 0.000 0.538 50 G N -1.576 107.050 108.800 -0.290 0.000 2.320 50 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.242 50 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.242 50 G C 0.656 175.469 174.900 -0.146 0.000 1.033 50 G CA 1.155 46.156 45.100 -0.164 0.000 0.620 50 G HN 1.918 nan 8.290 nan 0.000 0.517 51 Y N 0.910 121.213 120.300 0.005 0.000 2.550 51 Y HA 0.608 5.158 4.550 -0.001 0.000 0.343 51 Y C 0.815 176.718 175.900 0.005 0.000 1.245 51 Y CA -0.610 57.494 58.100 0.006 0.000 1.462 51 Y CB 0.536 39.004 38.460 0.013 0.000 1.340 51 Y HN 0.300 nan 8.280 nan 0.000 0.604 52 K N 1.376 121.911 120.400 0.226 0.000 2.270 52 K HA 0.133 4.452 4.320 -0.001 0.000 0.276 52 K C -0.439 176.304 176.600 0.238 0.000 1.023 52 K CA -0.330 56.046 56.287 0.147 0.000 0.955 52 K CB 0.482 33.038 32.500 0.094 0.000 0.975 52 K HN 0.909 nan 8.250 nan 0.000 0.471 53 T N 2.110 116.755 114.554 0.152 0.000 2.867 53 T HA 0.175 4.524 4.350 -0.001 0.000 0.297 53 T C 0.993 175.757 174.700 0.106 0.000 0.989 53 T CA 1.084 63.273 62.100 0.149 0.000 1.159 53 T CB 0.584 69.501 68.868 0.082 0.000 0.928 53 T HN 0.893 nan 8.240 nan 0.000 0.538 54 G N 3.060 111.917 108.800 0.095 0.000 2.278 54 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.210 54 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.210 54 G C 0.418 175.333 174.900 0.024 0.000 1.000 54 G CA -0.218 44.913 45.100 0.051 0.000 0.635 54 G HN 0.809 nan 8.290 nan 0.000 0.495 55 T N 2.897 117.464 114.554 0.022 0.000 2.849 55 T HA 0.416 4.766 4.350 -0.001 0.000 0.289 55 T C 0.958 175.583 174.700 -0.125 0.000 1.010 55 T CA 1.337 63.386 62.100 -0.085 0.000 1.161 55 T CB 0.703 69.443 68.868 -0.214 0.000 0.989 55 T HN 1.079 nan 8.240 nan 0.000 0.523 56 T N -0.414 114.087 114.554 -0.089 0.000 2.952 56 T HA 0.427 4.777 4.350 -0.001 0.000 0.286 56 T C 1.640 176.312 174.700 -0.046 0.000 1.024 56 T CA -0.439 61.631 62.100 -0.050 0.000 1.029 56 T CB 1.481 70.337 68.868 -0.021 0.000 1.094 56 T HN 0.434 nan 8.240 nan 0.000 0.515 57 S N 0.193 115.897 115.700 0.006 0.000 2.423 57 S HA -0.131 4.338 4.470 -0.001 0.000 0.231 57 S C 1.908 176.512 174.600 0.006 0.000 1.014 57 S CA 1.230 59.459 58.200 0.048 0.000 0.965 57 S CB -1.389 61.865 63.200 0.090 0.000 0.785 57 S HN 1.033 nan 8.310 nan 0.000 0.495 58 T N 0.066 114.615 114.554 -0.009 0.000 3.148 58 T HA 0.137 4.486 4.350 -0.001 0.000 0.253 58 T C 1.596 176.276 174.700 -0.034 0.000 1.134 58 T CA 0.623 62.709 62.100 -0.022 0.000 1.051 58 T CB -0.401 68.456 68.868 -0.018 0.000 0.959 58 T HN 0.559 nan 8.240 nan 0.000 0.525 59 S N 0.211 115.886 115.700 -0.041 0.000 2.593 59 S HA 0.293 4.763 4.470 -0.001 0.000 0.217 59 S C 0.360 174.919 174.600 -0.069 0.000 0.966 59 S CA -0.563 57.607 58.200 -0.051 0.000 0.914 59 S CB -0.234 62.935 63.200 -0.053 0.000 0.776 59 S HN 0.323 nan 8.310 nan 0.000 0.523 60 V N 2.717 122.588 119.914 -0.071 0.000 2.459 60 V HA 0.605 4.724 4.120 -0.001 0.000 0.295 60 V C -0.707 175.320 176.094 -0.112 0.000 1.029 60 V CA -0.824 61.412 62.300 -0.107 0.000 0.874 60 V CB 1.457 33.251 31.823 -0.049 0.000 0.985 60 V HN 0.424 nan 8.190 nan 0.000 0.438 61 N N 3.376 121.958 118.700 -0.196 0.000 2.500 61 N HA 0.477 5.216 4.740 -0.001 0.000 0.291 61 N C -1.530 173.843 175.510 -0.229 0.000 1.092 61 N CA -0.453 52.521 53.050 -0.127 0.000 0.890 61 N CB 1.170 39.602 38.487 -0.091 0.000 1.466 61 N HN 0.361 nan 8.380 nan 0.000 0.507 62 F N 1.734 121.608 119.950 -0.127 0.000 2.404 62 F HA 0.370 4.896 4.527 -0.001 0.000 0.358 62 F C 1.065 176.803 175.800 -0.104 0.000 1.120 62 F CA -0.322 57.609 58.000 -0.115 0.000 1.144 62 F CB 1.194 40.113 39.000 -0.134 0.000 1.133 62 F HN 0.287 nan 8.300 nan 0.000 0.495 63 T N -0.148 114.418 114.554 0.021 0.000 2.912 63 T HA 0.775 5.125 4.350 -0.001 0.000 0.288 63 T C -1.023 173.659 174.700 -0.030 0.000 1.030 63 T CA -0.825 61.268 62.100 -0.012 0.000 1.020 63 T CB 2.448 71.293 68.868 -0.039 0.000 1.056 63 T HN 0.489 nan 8.240 nan 0.000 0.480 64 D N 0.357 120.729 120.400 -0.047 0.000 2.610 64 D HA 0.584 5.223 4.640 -0.001 0.000 0.271 64 D C 1.081 177.342 176.300 -0.065 0.000 1.174 64 D CA -0.629 53.324 54.000 -0.078 0.000 0.949 64 D CB 1.033 41.755 40.800 -0.130 0.000 1.430 64 D HN 0.635 nan 8.370 nan 0.000 0.467 65 A N 0.247 123.024 122.820 -0.072 0.000 1.898 65 A HA 0.212 4.531 4.320 -0.001 0.000 0.216 65 A C 2.140 179.698 177.584 -0.043 0.000 1.181 65 A CA 2.421 54.426 52.037 -0.053 0.000 0.620 65 A CB -1.319 17.649 19.000 -0.053 0.000 0.819 65 A HN 0.793 nan 8.150 nan 0.000 0.442 66 A N -1.268 121.522 122.820 -0.050 0.000 1.948 66 A HA 0.187 4.507 4.320 -0.001 0.000 0.220 66 A C 2.271 179.844 177.584 -0.017 0.000 1.177 66 A CA 2.077 54.095 52.037 -0.032 0.000 0.636 66 A CB -1.379 17.599 19.000 -0.036 0.000 0.815 66 A HN 2.055 nan 8.150 nan 0.000 0.449 67 G N -0.793 107.995 108.800 -0.021 0.000 2.179 67 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.257 67 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.257 67 G C -0.081 174.822 174.900 0.005 0.000 1.010 67 G CA 0.608 45.700 45.100 -0.013 0.000 0.736 67 G HN 0.732 nan 8.290 nan 0.000 0.513 68 D N 1.094 121.510 120.400 0.027 0.000 2.346 68 D HA 0.420 5.059 4.640 -0.001 0.000 0.260 68 D C -1.785 174.551 176.300 0.060 0.000 1.252 68 D CA -1.635 52.408 54.000 0.072 0.000 0.895 68 D CB 0.727 41.601 40.800 0.123 0.000 1.097 68 D HN 0.161 nan 8.370 nan 0.000 0.489 69 P HA 0.004 nan 4.420 nan 0.000 0.262 69 P C 0.307 177.487 177.300 -0.200 0.000 1.182 69 P CA 0.429 63.496 63.100 -0.056 0.000 0.761 69 P CB 0.375 32.053 31.700 -0.036 0.000 0.795 70 M N -0.519 118.899 119.600 -0.303 0.000 2.966 70 M HA -0.256 4.224 4.480 -0.001 0.000 0.199 70 M C -0.724 175.130 176.300 -0.745 0.000 0.610 70 M CA 1.530 56.477 55.300 -0.590 0.000 0.760 70 M CB -1.779 30.326 32.600 -0.824 0.000 2.724 70 M HN 0.310 nan 8.290 nan 0.000 0.289 71 Y N 0.422 120.712 120.300 -0.016 0.000 2.477 71 Y HA 0.766 5.316 4.550 -0.001 0.000 0.347 71 Y C -0.130 175.752 175.900 -0.030 0.000 0.981 71 Y CA -1.177 56.916 58.100 -0.011 0.000 1.033 71 Y CB 1.271 39.735 38.460 0.008 0.000 1.245 71 Y HN -0.033 nan 8.280 nan 0.000 0.455 72 L N 2.695 123.994 121.223 0.127 0.000 2.309 72 L HA 0.571 4.911 4.340 -0.001 0.000 0.282 72 L C -0.426 176.434 176.870 -0.017 0.000 1.036 72 L CA -0.526 54.315 54.840 0.001 0.000 0.806 72 L CB 1.657 43.685 42.059 -0.051 0.000 1.220 72 L HN 0.675 nan 8.230 nan 0.000 0.429 73 T N 2.579 117.043 114.554 -0.150 0.000 2.758 73 T HA 0.502 4.851 4.350 -0.001 0.000 0.285 73 T C -0.528 173.954 174.700 -0.364 0.000 0.981 73 T CA -0.289 61.717 62.100 -0.157 0.000 0.965 73 T CB 0.519 69.339 68.868 -0.081 0.000 0.927 73 T HN 0.069 nan 8.240 nan 0.000 0.448 74 F N 2.023 121.731 119.950 -0.403 0.000 2.408 74 F HA 0.473 4.999 4.527 -0.001 0.000 0.344 74 F C 1.108 176.872 175.800 -0.060 0.000 1.112 74 F CA -0.581 57.215 58.000 -0.340 0.000 1.096 74 F CB 1.464 40.036 39.000 -0.713 0.000 1.129 74 F HN 0.378 nan 8.300 nan 0.000 0.486 75 T N 1.640 116.299 114.554 0.176 0.000 2.856 75 T HA 0.399 4.749 4.350 -0.001 0.000 0.283 75 T C -0.316 174.383 174.700 -0.002 0.000 1.008 75 T CA -0.946 61.238 62.100 0.139 0.000 0.997 75 T CB 1.390 70.274 68.868 0.026 0.000 0.992 75 T HN 0.601 nan 8.240 nan 0.000 0.454 76 S N 2.240 117.823 115.700 -0.195 0.000 2.592 76 S HA 0.185 4.655 4.470 -0.001 0.000 0.271 76 S C 0.245 174.733 174.600 -0.187 0.000 1.326 76 S CA -0.699 57.211 58.200 -0.484 0.000 1.024 76 S CB 0.544 63.478 63.200 -0.444 0.000 0.921 76 S HN 0.723 nan 8.310 nan 0.000 0.527 77 Q N 0.334 120.039 119.800 -0.159 0.000 2.268 77 Q HA 0.231 4.570 4.340 -0.001 0.000 0.289 77 Q C -0.451 175.519 176.000 -0.050 0.000 0.893 77 Q CA -0.278 55.481 55.803 -0.073 0.000 1.057 77 Q CB -0.097 28.615 28.738 -0.042 0.000 1.173 77 Q HN 0.851 nan 8.270 nan 0.000 0.449 78 D N -0.709 119.663 120.400 -0.048 0.000 2.349 78 D HA 0.121 4.760 4.640 -0.001 0.000 0.214 78 D C 1.327 177.617 176.300 -0.017 0.000 1.063 78 D CA 0.537 54.529 54.000 -0.013 0.000 0.847 78 D CB 0.184 41.000 40.800 0.028 0.000 0.933 78 D HN 0.278 nan 8.370 nan 0.000 0.513 79 G N 0.895 109.675 108.800 -0.035 0.000 2.225 79 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.254 79 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.254 79 G C 0.957 175.818 174.900 -0.065 0.000 0.988 79 G CA 0.255 45.331 45.100 -0.040 0.000 0.625 79 G HN 0.356 nan 8.290 nan 0.000 0.527 80 N N 1.062 119.705 118.700 -0.095 0.000 2.398 80 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 80 N C 0.944 176.272 175.510 -0.304 0.000 1.122 80 N CA 0.767 53.694 53.050 -0.205 0.000 0.866 80 N CB -0.185 38.147 38.487 -0.259 0.000 0.970 80 N HN 0.701 nan 8.380 nan 0.000 0.462 81 N N 1.455 120.055 118.700 -0.167 0.000 2.725 81 N HA -0.221 4.519 4.740 -0.001 0.000 0.251 81 N C -1.245 174.223 175.510 -0.070 0.000 1.031 81 N CA 0.440 53.434 53.050 -0.093 0.000 0.720 81 N CB -1.679 36.766 38.487 -0.070 0.000 0.930 81 N HN 0.324 nan 8.380 nan 0.000 0.543 82 H N 0.942 120.065 119.070 0.088 0.000 2.683 82 H HA 0.319 4.874 4.556 -0.001 0.000 0.339 82 H C 0.317 175.840 175.328 0.324 0.000 1.081 82 H CA 0.388 56.560 56.048 0.207 0.000 1.432 82 H CB 0.765 30.705 29.762 0.297 0.000 1.462 82 H HN 0.451 nan 8.280 nan 0.000 0.557 83 Q N 2.282 122.342 119.800 0.434 0.000 2.389 83 Q HA 0.413 4.752 4.340 -0.001 0.000 0.277 83 Q C -1.082 175.140 176.000 0.370 0.000 1.082 83 Q CA -0.886 55.126 55.803 0.348 0.000 0.810 83 Q CB 2.900 31.741 28.738 0.170 0.000 1.374 83 Q HN 0.555 nan 8.270 nan 0.000 0.422 84 F N -1.723 118.332 119.950 0.174 0.000 2.599 84 F HA 0.779 5.306 4.527 -0.001 0.000 0.311 84 F C -0.558 175.322 175.800 0.133 0.000 1.076 84 F CA -0.952 57.095 58.000 0.078 0.000 0.937 84 F CB 1.410 40.386 39.000 -0.040 0.000 1.282 84 F HN 0.396 nan 8.300 nan 0.000 0.460 85 T N -0.490 114.174 114.554 0.183 0.000 2.925 85 T HA 0.804 5.153 4.350 -0.001 0.000 0.285 85 T C -0.359 174.474 174.700 0.221 0.000 1.021 85 T CA -0.185 61.976 62.100 0.102 0.000 1.042 85 T CB 1.597 70.435 68.868 -0.049 0.000 1.037 85 T HN 1.063 nan 8.240 nan 0.000 0.481 86 T N -1.156 113.542 114.554 0.241 0.000 2.901 86 T HA 0.741 5.091 4.350 -0.001 0.000 0.293 86 T C -0.954 173.915 174.700 0.281 0.000 1.084 86 T CA -1.230 61.030 62.100 0.266 0.000 1.008 86 T CB 1.829 70.876 68.868 0.300 0.000 1.170 86 T HN 1.028 nan 8.240 nan 0.000 0.509 87 K N 0.055 120.588 120.400 0.221 0.000 2.328 87 K HA 0.764 5.083 4.320 -0.001 0.000 0.246 87 K C -1.482 175.145 176.600 0.044 0.000 0.955 87 K CA -1.093 55.281 56.287 0.146 0.000 0.817 87 K CB 2.187 34.790 32.500 0.172 0.000 1.208 87 K HN 0.390 nan 8.250 nan 0.000 0.432 88 V N 3.660 123.522 119.914 -0.086 0.000 2.357 88 V HA 0.465 4.585 4.120 -0.001 0.000 0.284 88 V C -0.175 175.842 176.094 -0.128 0.000 1.018 88 V CA -0.614 61.570 62.300 -0.194 0.000 0.841 88 V CB 0.340 31.808 31.823 -0.592 0.000 0.991 88 V HN 0.850 nan 8.190 nan 0.000 0.437 89 I N 1.866 122.477 120.570 0.068 0.000 3.095 89 I HA 1.096 5.266 4.170 -0.001 0.000 0.310 89 I C 0.061 176.422 176.117 0.406 0.000 1.196 89 I CA -0.620 60.792 61.300 0.186 0.000 0.985 89 I CB 2.547 40.653 38.000 0.176 0.000 1.250 89 I HN 0.636 nan 8.210 nan 0.000 0.446 90 G N 1.845 110.896 108.800 0.418 0.000 2.749 90 G HA2 0.603 4.562 3.960 -0.001 0.000 0.300 90 G HA3 0.603 4.562 3.960 -0.001 0.000 0.300 90 G C -1.796 173.281 174.900 0.295 0.000 1.352 90 G CA -0.805 44.521 45.100 0.376 0.000 0.789 90 G HN 0.498 nan 8.290 nan 0.000 0.509 91 K N 0.834 121.374 120.400 0.233 0.000 2.316 91 K HA 0.408 4.727 4.320 -0.001 0.000 0.251 91 K C -0.833 175.838 176.600 0.118 0.000 0.934 91 K CA -0.601 55.794 56.287 0.180 0.000 0.802 91 K CB 2.408 35.009 32.500 0.168 0.000 1.171 91 K HN 0.804 nan 8.250 nan 0.000 0.426 92 D N -0.341 120.129 120.400 0.115 0.000 2.506 92 D HA 0.046 4.686 4.640 -0.001 0.000 0.272 92 D C 1.089 177.402 176.300 0.021 0.000 1.214 92 D CA -0.346 53.697 54.000 0.072 0.000 1.067 92 D CB 0.205 41.063 40.800 0.096 0.000 1.117 92 D HN 0.364 nan 8.370 nan 0.000 0.578 93 S N -0.173 115.526 115.700 -0.001 0.000 2.368 93 S HA -0.316 4.154 4.470 -0.001 0.000 0.226 93 S C 1.506 176.059 174.600 -0.079 0.000 1.044 93 S CA 1.495 59.677 58.200 -0.029 0.000 1.062 93 S CB -0.683 62.501 63.200 -0.026 0.000 0.931 93 S HN 0.731 nan 8.310 nan 0.000 0.440 94 R N 0.893 121.298 120.500 -0.158 0.000 2.423 94 R HA 0.187 4.526 4.340 -0.001 0.000 0.248 94 R C -0.027 176.062 176.300 -0.351 0.000 1.019 94 R CA 0.909 56.830 56.100 -0.298 0.000 1.119 94 R CB -0.939 29.087 30.300 -0.457 0.000 1.176 94 R HN 0.342 nan 8.270 nan 0.000 0.526 95 D N -0.482 119.833 120.400 -0.140 0.000 3.046 95 D HA -0.191 4.449 4.640 -0.001 0.000 0.210 95 D C -0.830 175.542 176.300 0.119 0.000 1.124 95 D CA 0.755 54.741 54.000 -0.022 0.000 0.986 95 D CB -1.425 39.359 40.800 -0.027 0.000 1.118 95 D HN 0.466 nan 8.370 nan 0.000 0.416 96 F N 0.903 120.878 119.950 0.042 0.000 2.506 96 F HA 0.135 4.661 4.527 -0.001 0.000 0.351 96 F C 1.525 177.361 175.800 0.060 0.000 1.136 96 F CA -0.678 57.348 58.000 0.043 0.000 1.298 96 F CB 0.453 39.475 39.000 0.037 0.000 1.145 96 F HN -0.138 nan 8.300 nan 0.000 0.593 97 D N 3.228 123.780 120.400 0.254 0.000 2.389 97 D HA 0.307 4.947 4.640 -0.001 0.000 0.247 97 D C -0.282 176.111 176.300 0.154 0.000 1.128 97 D CA 0.442 54.544 54.000 0.170 0.000 0.884 97 D CB 1.282 42.148 40.800 0.110 0.000 1.194 97 D HN 0.315 nan 8.370 nan 0.000 0.441 98 I N -1.347 119.324 120.570 0.169 0.000 3.074 98 I HA 0.581 4.751 4.170 -0.001 0.000 0.310 98 I C -0.585 175.627 176.117 0.159 0.000 1.153 98 I CA -0.861 60.534 61.300 0.157 0.000 0.993 98 I CB 2.294 40.401 38.000 0.179 0.000 1.237 98 I HN 0.200 nan 8.210 nan 0.000 0.443 99 S N 1.613 117.370 115.700 0.095 0.000 2.541 99 S HA 0.793 5.262 4.470 -0.001 0.000 0.271 99 S C -3.069 171.472 174.600 -0.098 0.000 1.133 99 S CA -1.212 56.980 58.200 -0.013 0.000 0.876 99 S CB 2.119 65.286 63.200 -0.055 0.000 1.105 99 S HN 0.708 nan 8.310 nan 0.000 0.470 100 P HA 0.356 nan 4.420 nan 0.000 0.279 100 P C -0.979 176.248 177.300 -0.122 0.000 1.276 100 P CA -0.680 62.279 63.100 -0.236 0.000 0.801 100 P CB 0.568 32.031 31.700 -0.394 0.000 1.127 101 K N -0.179 120.189 120.400 -0.053 0.000 2.382 101 K HA 0.330 4.649 4.320 -0.001 0.000 0.275 101 K C -0.525 176.075 176.600 -0.001 0.000 1.009 101 K CA -0.261 56.000 56.287 -0.044 0.000 0.970 101 K CB 0.284 32.760 32.500 -0.040 0.000 0.934 101 K HN 0.183 nan 8.250 nan 0.000 0.479 102 V N 4.233 124.117 119.914 -0.051 0.000 2.443 102 V HA 0.094 4.214 4.120 -0.001 0.000 0.293 102 V C -0.184 175.879 176.094 -0.051 0.000 1.021 102 V CA -0.964 61.316 62.300 -0.034 0.000 0.848 102 V CB 1.212 32.967 31.823 -0.112 0.000 0.998 102 V HN 0.881 nan 8.190 nan 0.000 0.424 103 N N 4.180 122.869 118.700 -0.019 0.000 2.716 103 N HA -0.230 4.509 4.740 -0.001 0.000 0.250 103 N C 1.154 176.640 175.510 -0.040 0.000 1.033 103 N CA 1.462 54.494 53.050 -0.029 0.000 0.727 103 N CB -0.797 37.674 38.487 -0.026 0.000 0.950 103 N HN 1.534 nan 8.380 nan 0.000 0.541 104 G N -1.432 107.344 108.800 -0.041 0.000 2.175 104 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 104 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 104 G C -0.400 174.471 174.900 -0.049 0.000 0.982 104 G CA 0.445 45.520 45.100 -0.042 0.000 0.641 104 G HN 0.428 nan 8.290 nan 0.000 0.527 105 E N 0.355 120.515 120.200 -0.067 0.000 2.308 105 E HA 0.270 4.620 4.350 -0.001 0.000 0.275 105 E C -0.773 175.766 176.600 -0.102 0.000 0.890 105 E CA -0.846 55.507 56.400 -0.079 0.000 0.754 105 E CB 0.936 30.585 29.700 -0.086 0.000 1.207 105 E HN 0.255 nan 8.360 nan 0.000 0.426 106 N N 2.019 120.669 118.700 -0.084 0.000 2.497 106 N HA 0.028 4.768 4.740 -0.001 0.000 0.268 106 N C 0.920 176.366 175.510 -0.106 0.000 1.171 106 N CA -0.089 52.909 53.050 -0.087 0.000 0.948 106 N CB 1.578 40.034 38.487 -0.053 0.000 1.069 106 N HN 0.332 nan 8.380 nan 0.000 0.460 107 L N 3.712 124.860 121.223 -0.125 0.000 2.102 107 L HA 0.167 4.507 4.340 -0.001 0.000 0.202 107 L C 0.393 177.232 176.870 -0.052 0.000 1.076 107 L CA 1.293 56.062 54.840 -0.119 0.000 0.761 107 L CB 0.275 42.251 42.059 -0.139 0.000 0.921 107 L HN 0.357 nan 8.230 nan 0.000 0.444 108 V N -0.299 119.597 119.914 -0.031 0.000 2.971 108 V HA 0.761 4.881 4.120 -0.001 0.000 0.309 108 V C -0.283 175.813 176.094 0.002 0.000 1.130 108 V CA -0.026 62.270 62.300 -0.007 0.000 0.964 108 V CB 1.146 32.978 31.823 0.014 0.000 1.029 108 V HN 0.711 nan 8.190 nan 0.000 0.427 109 G N 4.789 113.585 108.800 -0.007 0.000 2.814 109 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.677 109 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.677 109 G C -0.957 173.944 174.900 0.002 0.000 1.429 109 G CA -0.071 45.028 45.100 -0.002 0.000 0.868 109 G HN 1.041 nan 8.290 nan 0.000 0.553 110 D N 0.130 120.537 120.400 0.011 0.000 2.344 110 D HA 0.447 5.087 4.640 -0.001 0.000 0.244 110 D C 0.589 176.909 176.300 0.033 0.000 1.134 110 D CA -0.183 53.828 54.000 0.018 0.000 0.930 110 D CB 0.561 41.376 40.800 0.026 0.000 1.175 110 D HN 0.591 nan 8.370 nan 0.000 0.437 111 D N -0.009 120.406 120.400 0.024 0.000 2.531 111 D HA 0.153 4.793 4.640 -0.001 0.000 0.239 111 D C -0.744 175.580 176.300 0.040 0.000 1.144 111 D CA 0.048 54.064 54.000 0.027 0.000 0.869 111 D CB 0.317 41.125 40.800 0.014 0.000 1.160 111 D HN 0.185 nan 8.370 nan 0.000 0.484 112 V N 1.024 120.967 119.914 0.048 0.000 3.040 112 V HA 0.559 4.679 4.120 -0.001 0.000 0.312 112 V C -0.050 176.065 176.094 0.036 0.000 1.115 112 V CA -1.145 61.187 62.300 0.054 0.000 0.998 112 V CB 1.656 33.527 31.823 0.079 0.000 1.042 112 V HN 0.227 nan 8.190 nan 0.000 0.433 113 V N 3.888 123.821 119.914 0.032 0.000 2.521 113 V HA 0.190 4.310 4.120 -0.001 0.000 0.286 113 V C 0.723 176.829 176.094 0.020 0.000 1.034 113 V CA -0.128 62.184 62.300 0.019 0.000 1.045 113 V CB 0.561 32.401 31.823 0.028 0.000 0.974 113 V HN 0.736 nan 8.190 nan 0.000 0.480 114 L N 3.783 124.993 121.223 -0.021 0.000 2.479 114 L HA 0.275 4.614 4.340 -0.001 0.000 0.270 114 L C 1.076 177.990 176.870 0.072 0.000 1.236 114 L CA -0.025 54.800 54.840 -0.026 0.000 0.823 114 L CB 0.165 42.074 42.059 -0.252 0.000 1.098 114 L HN 0.792 nan 8.230 nan 0.000 0.500 115 A N 1.246 124.121 122.820 0.092 0.000 2.445 115 A HA 0.248 4.568 4.320 -0.001 0.000 0.242 115 A C 0.321 178.014 177.584 0.181 0.000 1.075 115 A CA -0.332 51.765 52.037 0.099 0.000 0.777 115 A CB -0.105 18.922 19.000 0.046 0.000 1.013 115 A HN 0.719 nan 8.150 nan 0.000 0.493 116 T N 1.790 116.407 114.554 0.105 0.000 2.934 116 T HA 0.399 4.749 4.350 -0.001 0.000 0.306 116 T C 1.645 176.333 174.700 -0.020 0.000 1.042 116 T CA 1.308 63.446 62.100 0.063 0.000 1.145 116 T CB 0.402 69.285 68.868 0.025 0.000 0.982 116 T HN 2.064 nan 8.240 nan 0.000 0.544 117 G N 3.195 111.912 108.800 -0.138 0.000 5.155 117 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.239 117 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.239 117 G C 0.253 174.923 174.900 -0.383 0.000 1.409 117 G CA 0.441 45.404 45.100 -0.229 0.000 0.927 117 G HN 1.672 nan 8.290 nan 0.000 0.710 118 S N -0.713 114.878 115.700 -0.182 0.000 2.607 118 S HA 0.724 5.194 4.470 -0.001 0.000 0.273 118 S C -1.189 173.434 174.600 0.039 0.000 1.148 118 S CA 0.259 58.400 58.200 -0.099 0.000 0.833 118 S CB 2.541 65.689 63.200 -0.086 0.000 1.130 118 S HN 1.372 nan 8.310 nan 0.000 0.470 119 Q N 0.778 120.605 119.800 0.045 0.000 2.292 119 Q HA 0.502 4.841 4.340 -0.001 0.000 0.270 119 Q C -2.115 173.623 176.000 -0.437 0.000 1.024 119 Q CA -0.162 55.532 55.803 -0.183 0.000 0.768 119 Q CB 1.546 30.159 28.738 -0.208 0.000 1.250 119 Q HN 0.668 nan 8.270 nan 0.000 0.447 120 D N 3.599 123.706 120.400 -0.489 0.000 2.256 120 D HA 0.337 4.977 4.640 -0.001 0.000 0.250 120 D C -0.831 174.884 176.300 -0.975 0.000 1.093 120 D CA 0.414 54.048 54.000 -0.610 0.000 0.882 120 D CB 0.471 40.966 40.800 -0.509 0.000 1.185 120 D HN 0.433 nan 8.370 nan 0.000 0.437 121 F N 1.373 121.038 119.950 -0.476 0.000 2.540 121 F HA 0.447 4.973 4.527 -0.000 0.000 0.317 121 F C -0.207 175.243 175.800 -0.583 0.000 1.104 121 F CA -1.171 56.545 58.000 -0.473 0.000 0.913 121 F CB 1.305 40.171 39.000 -0.223 0.000 1.170 121 F HN 0.108 nan 8.300 nan 0.000 0.450 122 F N 2.150 122.229 119.950 0.215 0.000 2.427 122 F HA 0.541 5.067 4.527 -0.001 0.000 0.346 122 F C -0.229 175.638 175.800 0.110 0.000 1.120 122 F CA -1.289 56.796 58.000 0.142 0.000 1.033 122 F CB 1.213 40.274 39.000 0.102 0.000 1.126 122 F HN -0.004 nan 8.300 nan 0.000 0.462 123 V N 4.732 124.808 119.914 0.271 0.000 2.432 123 V HA 0.395 4.514 4.120 -0.001 0.000 0.271 123 V C 0.116 176.329 176.094 0.197 0.000 1.046 123 V CA -0.644 61.773 62.300 0.196 0.000 0.945 123 V CB 0.425 32.376 31.823 0.214 0.000 0.992 123 V HN 0.635 nan 8.190 nan 0.000 0.471 124 R N 2.946 123.546 120.500 0.167 0.000 2.534 124 R HA 0.425 4.765 4.340 -0.001 0.000 0.301 124 R C 0.086 176.468 176.300 0.137 0.000 0.961 124 R CA -0.433 55.747 56.100 0.133 0.000 0.871 124 R CB 2.141 32.513 30.300 0.119 0.000 1.170 124 R HN 0.841 nan 8.270 nan 0.000 0.446 125 S N 2.828 118.591 115.700 0.105 0.000 2.552 125 S HA 0.059 4.528 4.470 -0.001 0.000 0.289 125 S C 1.255 175.911 174.600 0.093 0.000 1.304 125 S CA -0.341 57.928 58.200 0.115 0.000 1.063 125 S CB 0.495 63.688 63.200 -0.012 0.000 0.848 125 S HN 0.443 nan 8.310 nan 0.000 0.499 126 I N 2.508 123.148 120.570 0.116 0.000 3.313 126 I HA 0.477 4.646 4.170 -0.001 0.000 0.233 126 I C 1.537 177.662 176.117 0.014 0.000 1.050 126 I CA 1.301 62.630 61.300 0.048 0.000 1.499 126 I CB -1.282 36.707 38.000 -0.018 0.000 1.373 126 I HN 0.957 nan 8.210 nan 0.000 0.458 127 G N -0.326 108.492 108.800 0.030 0.000 2.348 127 G HA2 0.307 4.266 3.960 -0.001 0.000 0.296 127 G HA3 0.307 4.266 3.960 -0.001 0.000 0.296 127 G C -1.538 173.404 174.900 0.070 0.000 1.258 127 G CA -0.042 45.063 45.100 0.009 0.000 0.868 127 G HN 0.168 nan 8.290 nan 0.000 0.488 128 S N -0.827 114.902 115.700 0.048 0.000 2.478 128 S HA 0.464 4.933 4.470 -0.001 0.000 0.312 128 S C 0.868 175.492 174.600 0.040 0.000 1.094 128 S CA -0.387 57.865 58.200 0.086 0.000 1.081 128 S CB 1.613 64.876 63.200 0.105 0.000 1.007 128 S HN 0.639 nan 8.310 nan 0.000 0.475 129 K N 3.116 123.534 120.400 0.030 0.000 2.288 129 K HA 0.018 4.337 4.320 -0.001 0.000 0.201 129 K C 1.657 178.276 176.600 0.031 0.000 1.048 129 K CA 1.109 57.404 56.287 0.013 0.000 0.956 129 K CB -0.327 32.170 32.500 -0.004 0.000 0.746 129 K HN 0.796 nan 8.250 nan 0.000 0.461 130 G N 0.177 109.011 108.800 0.058 0.000 2.492 130 G HA2 0.168 4.127 3.960 -0.001 0.000 0.214 130 G HA3 0.168 4.127 3.960 -0.001 0.000 0.214 130 G C 0.625 175.571 174.900 0.076 0.000 1.147 130 G CA 0.434 45.575 45.100 0.069 0.000 0.809 130 G HN 0.539 nan 8.290 nan 0.000 0.533 131 G N 0.050 108.898 108.800 0.079 0.000 2.692 131 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.248 131 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.248 131 G C 0.315 175.273 174.900 0.096 0.000 1.340 131 G CA 0.313 45.450 45.100 0.062 0.000 0.896 131 G HN 0.993 nan 8.290 nan 0.000 0.570 132 K N -1.870 118.562 120.400 0.053 0.000 3.125 132 K HA -0.130 4.190 4.320 -0.001 0.000 0.268 132 K C 0.692 177.280 176.600 -0.019 0.000 1.078 132 K CA 0.987 57.307 56.287 0.054 0.000 0.775 132 K CB -1.629 30.940 32.500 0.115 0.000 1.253 132 K HN 0.770 nan 8.250 nan 0.000 0.486 133 L N 0.495 121.668 121.223 -0.083 0.000 2.462 133 L HA 0.256 4.595 4.340 -0.001 0.000 0.272 133 L C 1.035 177.737 176.870 -0.281 0.000 1.166 133 L CA 0.070 54.791 54.840 -0.198 0.000 0.880 133 L CB 0.629 42.604 42.059 -0.140 0.000 1.142 133 L HN 0.360 nan 8.230 nan 0.000 0.473 134 A N 3.606 126.120 122.820 -0.510 0.000 2.304 134 A HA 0.704 5.023 4.320 -0.001 0.000 0.301 134 A C 0.273 177.870 177.584 0.022 0.000 1.132 134 A CA -0.440 51.462 52.037 -0.226 0.000 0.819 134 A CB 0.974 19.847 19.000 -0.213 0.000 1.094 134 A HN 0.806 nan 8.150 nan 0.000 0.492 135 A N 0.718 123.556 122.820 0.029 0.000 2.498 135 A HA 0.587 4.907 4.320 -0.001 0.000 0.239 135 A C 0.947 178.597 177.584 0.111 0.000 1.068 135 A CA 0.898 52.981 52.037 0.078 0.000 0.766 135 A CB -0.382 18.638 19.000 0.033 0.000 1.003 135 A HN 2.740 nan 8.150 nan 0.000 0.497 136 G N 1.283 110.175 108.800 0.154 0.000 2.357 136 G HA2 0.284 4.243 3.960 -0.001 0.000 0.289 136 G HA3 0.284 4.243 3.960 -0.001 0.000 0.289 136 G C -1.309 173.686 174.900 0.159 0.000 1.302 136 G CA -0.941 44.222 45.100 0.105 0.000 0.936 136 G HN 0.657 nan 8.290 nan 0.000 0.513 137 K N 0.120 120.548 120.400 0.047 0.000 2.227 137 K HA 0.516 4.835 4.320 -0.001 0.000 0.280 137 K C -1.284 175.307 176.600 -0.014 0.000 1.041 137 K CA -0.224 56.119 56.287 0.094 0.000 0.905 137 K CB 0.993 33.535 32.500 0.070 0.000 1.068 137 K HN 0.422 nan 8.250 nan 0.000 0.470 138 Y N 0.609 121.023 120.300 0.189 0.000 2.341 138 Y HA 0.235 4.784 4.550 -0.001 0.000 0.337 138 Y C 0.890 176.977 175.900 0.312 0.000 1.014 138 Y CA -0.393 57.865 58.100 0.263 0.000 1.111 138 Y CB 1.846 40.537 38.460 0.384 0.000 1.194 138 Y HN 0.533 nan 8.280 nan 0.000 0.462 139 T N -0.486 114.275 114.554 0.345 0.000 2.906 139 T HA 0.671 5.021 4.350 -0.001 0.000 0.295 139 T C -1.527 173.174 174.700 0.002 0.000 1.075 139 T CA -0.756 61.497 62.100 0.254 0.000 1.005 139 T CB 2.534 71.471 68.868 0.114 0.000 1.136 139 T HN 0.425 nan 8.240 nan 0.000 0.498 140 D N -0.204 120.082 120.400 -0.189 0.000 2.753 140 D HA 0.624 5.263 4.640 -0.001 0.000 0.224 140 D C -1.364 174.800 176.300 -0.226 0.000 1.213 140 D CA -0.405 53.346 54.000 -0.414 0.000 0.833 140 D CB 2.312 42.492 40.800 -1.034 0.000 1.607 140 D HN 0.967 nan 8.370 nan 0.000 0.463 141 A N 2.162 124.877 122.820 -0.176 0.000 2.267 141 A HA 0.604 4.923 4.320 -0.001 0.000 0.315 141 A C -0.951 176.566 177.584 -0.111 0.000 1.297 141 A CA -0.541 51.431 52.037 -0.109 0.000 0.865 141 A CB 0.691 19.649 19.000 -0.070 0.000 1.165 141 A HN 0.285 nan 8.150 nan 0.000 0.513 142 V N 2.912 122.769 119.914 -0.095 0.000 2.384 142 V HA 0.345 4.465 4.120 -0.001 0.000 0.287 142 V C 0.337 176.403 176.094 -0.046 0.000 1.020 142 V CA -0.349 61.914 62.300 -0.063 0.000 0.850 142 V CB 1.543 33.350 31.823 -0.027 0.000 0.987 142 V HN 0.850 nan 8.190 nan 0.000 0.436 143 T N 4.943 119.462 114.554 -0.059 0.000 2.761 143 T HA 0.338 4.688 4.350 -0.001 0.000 0.296 143 T C 0.022 174.626 174.700 -0.160 0.000 0.934 143 T CA -0.165 61.883 62.100 -0.087 0.000 1.091 143 T CB 0.909 69.731 68.868 -0.078 0.000 0.896 143 T HN 0.393 nan 8.240 nan 0.000 0.515 144 V N 4.978 124.751 119.914 -0.235 0.000 2.334 144 V HA 0.273 4.393 4.120 -0.001 0.000 0.267 144 V C 0.635 176.546 176.094 -0.304 0.000 1.040 144 V CA -0.710 61.309 62.300 -0.468 0.000 0.866 144 V CB 0.691 32.172 31.823 -0.570 0.000 1.019 144 V HN 0.888 nan 8.190 nan 0.000 0.468 145 T N 4.938 119.324 114.554 -0.280 0.000 2.767 145 T HA 0.520 4.870 4.350 -0.001 0.000 0.288 145 T C -0.124 174.475 174.700 -0.168 0.000 0.963 145 T CA -0.263 61.733 62.100 -0.174 0.000 1.019 145 T CB 1.426 70.217 68.868 -0.128 0.000 0.923 145 T HN 0.365 nan 8.240 nan 0.000 0.468 146 V N 3.444 123.291 119.914 -0.111 0.000 2.378 146 V HA 0.346 4.465 4.120 -0.001 0.000 0.288 146 V C 0.152 176.216 176.094 -0.051 0.000 1.016 146 V CA -0.795 61.457 62.300 -0.080 0.000 0.840 146 V CB 1.765 33.562 31.823 -0.043 0.000 0.994 146 V HN 0.907 nan 8.190 nan 0.000 0.431 147 S N 5.086 120.756 115.700 -0.049 0.000 2.464 147 S HA 0.310 4.779 4.470 -0.001 0.000 0.313 147 S C 0.269 174.855 174.600 -0.022 0.000 1.078 147 S CA -0.564 57.615 58.200 -0.034 0.000 1.096 147 S CB -0.272 62.906 63.200 -0.037 0.000 1.032 147 S HN 0.733 nan 8.310 nan 0.000 0.498 148 N N 3.313 122.008 118.700 -0.009 0.000 2.492 148 N HA 0.046 4.785 4.740 -0.001 0.000 0.262 148 N C 0.547 176.059 175.510 0.003 0.000 1.202 148 N CA 0.062 53.115 53.050 0.005 0.000 0.926 148 N CB 0.599 39.097 38.487 0.018 0.000 1.078 148 N HN 0.619 nan 8.380 nan 0.000 0.454 149 Q N 0.000 119.805 119.800 0.008 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 149 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 149 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481