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 3gfs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNMLVINGTP RKHGRTRIAA SYIAALYHTD LIDLSEFVLP VFNGEAEQSE DATA SEQUENCE LLKVQELKQR VTKADAIVLL SPEYHSGMSG ALKNALDFLS SEQFKYKPVA DATA SEQUENCE LLAVAGGGDG GINALNNMRT VMRGVYANVI PKQLVLKPVH IDVENATVAE DATA SEQUENCE NIKESIKELV EELSMFAKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 N N 0.917 119.632 118.700 0.024 0.000 2.672 2 N HA 0.430 5.170 4.740 0.000 0.000 0.295 2 N C -1.176 174.340 175.510 0.010 0.000 1.924 2 N CA -0.063 52.996 53.050 0.015 0.000 0.851 2 N CB 0.679 39.169 38.487 0.005 0.000 1.281 2 N HN 0.431 nan 8.380 nan 0.000 0.494 3 M N 0.745 120.356 119.600 0.018 0.000 2.291 3 M HA 0.449 4.929 4.480 0.000 0.000 0.324 3 M C -1.157 175.142 176.300 -0.002 0.000 1.148 3 M CA -0.683 54.621 55.300 0.007 0.000 1.104 3 M CB 0.906 33.511 32.600 0.008 0.000 1.483 3 M HN 0.186 nan 8.290 nan 0.000 0.467 4 L N 3.498 124.713 121.223 -0.014 0.000 2.408 4 L HA 0.664 5.004 4.340 0.000 0.000 0.268 4 L C -1.790 175.066 176.870 -0.024 0.000 0.986 4 L CA -0.492 54.334 54.840 -0.024 0.000 0.820 4 L CB 2.177 44.212 42.059 -0.040 0.000 1.303 4 L HN 0.499 nan 8.230 nan 0.000 0.411 5 V N 6.080 125.979 119.914 -0.025 0.000 2.459 5 V HA 0.534 4.655 4.120 0.000 0.000 0.295 5 V C -0.162 175.912 176.094 -0.033 0.000 1.029 5 V CA -0.374 61.912 62.300 -0.024 0.000 0.874 5 V CB 1.755 33.570 31.823 -0.013 0.000 0.985 5 V HN 0.620 nan 8.190 nan 0.000 0.438 6 I N 4.057 124.609 120.570 -0.029 0.000 2.411 6 I HA 0.336 4.506 4.170 0.000 0.000 0.284 6 I C -0.238 175.860 176.117 -0.030 0.000 1.012 6 I CA -0.546 60.731 61.300 -0.039 0.000 1.119 6 I CB 1.677 39.660 38.000 -0.028 0.000 1.261 6 I HN 0.595 nan 8.210 nan 0.000 0.448 7 N N 4.638 123.321 118.700 -0.027 0.000 2.411 7 N HA 0.188 4.928 4.740 0.000 0.000 0.259 7 N C 0.966 176.462 175.510 -0.023 0.000 1.103 7 N CA -0.016 53.022 53.050 -0.019 0.000 0.954 7 N CB 1.572 40.057 38.487 -0.003 0.000 1.085 7 N HN 0.715 nan 8.380 nan 0.000 0.485 8 G N 1.908 110.682 108.800 -0.044 0.000 2.777 8 G HA2 -0.082 3.878 3.960 0.000 0.000 0.211 8 G HA3 -0.082 3.878 3.960 0.000 0.000 0.211 8 G C 0.544 175.401 174.900 -0.071 0.000 1.149 8 G CA 0.162 45.228 45.100 -0.057 0.000 0.785 8 G HN 0.577 nan 8.290 nan 0.000 0.536 9 T N 1.569 116.081 114.554 -0.071 0.000 2.832 9 T HA 0.400 4.750 4.350 0.000 0.000 0.296 9 T C -1.413 173.296 174.700 0.015 0.000 0.968 9 T CA -1.461 60.609 62.100 -0.051 0.000 1.107 9 T CB 1.794 70.633 68.868 -0.049 0.000 0.916 9 T HN -0.061 nan 8.240 nan 0.000 0.517 10 P HA 0.126 nan 4.420 nan 0.000 0.240 10 P C -0.020 177.290 177.300 0.016 0.000 1.190 10 P CA 0.245 63.383 63.100 0.064 0.000 0.781 10 P CB 0.227 31.988 31.700 0.101 0.000 0.931 11 R N 0.921 121.400 120.500 -0.035 0.000 2.267 11 R HA 0.206 4.546 4.340 0.000 0.000 0.319 11 R C 1.116 177.285 176.300 -0.217 0.000 1.067 11 R CA -0.205 55.761 56.100 -0.224 0.000 0.936 11 R CB 0.667 30.727 30.300 -0.399 0.000 1.006 11 R HN 0.111 nan 8.270 nan 0.000 0.452 12 K N 1.829 122.148 120.400 -0.135 0.000 2.209 12 K HA -0.130 4.190 4.320 0.000 0.000 0.204 12 K C 1.144 177.768 176.600 0.040 0.000 1.048 12 K CA 1.130 57.424 56.287 0.013 0.000 0.940 12 K CB 0.061 32.628 32.500 0.111 0.000 0.729 12 K HN 0.685 nan 8.250 nan 0.000 0.451 13 H N -0.864 118.231 119.070 0.042 0.000 2.517 13 H HA 0.225 4.781 4.556 0.000 0.000 0.282 13 H C 0.575 175.929 175.328 0.043 0.000 1.023 13 H CA -0.256 55.814 56.048 0.037 0.000 1.169 13 H CB -0.455 29.325 29.762 0.030 0.000 1.454 13 H HN -0.026 nan 8.280 nan 0.000 0.556 14 G N 1.172 109.896 108.800 -0.127 0.000 2.527 14 G HA2 0.092 4.052 3.960 0.000 0.000 0.248 14 G HA3 0.092 4.052 3.960 0.000 0.000 0.248 14 G C 0.760 175.665 174.900 0.009 0.000 1.231 14 G CA -0.662 44.404 45.100 -0.056 0.000 0.838 14 G HN 0.292 nan 8.290 nan 0.000 0.570 15 R N 0.281 120.795 120.500 0.023 0.000 2.115 15 R HA -0.062 4.278 4.340 0.000 0.000 0.226 15 R C 2.729 179.039 176.300 0.017 0.000 1.100 15 R CA 1.581 57.697 56.100 0.027 0.000 0.980 15 R CB -0.302 30.017 30.300 0.031 0.000 0.875 15 R HN 0.574 nan 8.270 nan 0.000 0.445 16 T N 0.757 115.310 114.554 -0.002 0.000 2.788 16 T HA -0.165 4.185 4.350 0.000 0.000 0.268 16 T C 1.724 176.426 174.700 0.003 0.000 1.044 16 T CA 1.167 63.259 62.100 -0.013 0.000 1.139 16 T CB -0.163 68.673 68.868 -0.052 0.000 0.867 16 T HN 0.287 nan 8.240 nan 0.000 0.454 17 R N 0.615 121.119 120.500 0.006 0.000 2.105 17 R HA -0.027 4.313 4.340 0.000 0.000 0.239 17 R C 2.298 178.621 176.300 0.039 0.000 1.135 17 R CA 1.268 57.380 56.100 0.020 0.000 0.967 17 R CB -0.382 29.929 30.300 0.018 0.000 0.861 17 R HN 0.402 nan 8.270 nan 0.000 0.442 18 I N 0.391 120.987 120.570 0.043 0.000 2.202 18 I HA -0.202 3.968 4.170 0.000 0.000 0.242 18 I C 2.575 178.741 176.117 0.082 0.000 1.091 18 I CA 1.134 62.469 61.300 0.058 0.000 1.368 18 I CB -0.432 37.595 38.000 0.045 0.000 1.058 18 I HN 0.275 nan 8.210 nan 0.000 0.410 19 A N 0.930 123.790 122.820 0.066 0.000 1.908 19 A HA -0.218 4.102 4.320 0.000 0.000 0.218 19 A C 2.540 180.202 177.584 0.130 0.000 1.181 19 A CA 2.095 54.187 52.037 0.092 0.000 0.627 19 A CB -0.885 18.145 19.000 0.050 0.000 0.818 19 A HN 0.445 nan 8.150 nan 0.000 0.445 20 A N -0.877 121.989 122.820 0.077 0.000 1.902 20 A HA -0.097 4.223 4.320 0.000 0.000 0.217 20 A C 2.489 180.116 177.584 0.072 0.000 1.181 20 A CA 2.194 54.267 52.037 0.060 0.000 0.623 20 A CB -1.032 17.983 19.000 0.026 0.000 0.818 20 A HN 0.626 nan 8.150 nan 0.000 0.443 21 S N -1.671 114.077 115.700 0.081 0.000 2.359 21 S HA -0.248 4.223 4.470 0.000 0.000 0.224 21 S C 1.924 176.581 174.600 0.094 0.000 1.035 21 S CA 1.883 60.128 58.200 0.076 0.000 1.018 21 S CB -0.606 62.641 63.200 0.078 0.000 0.876 21 S HN 0.696 nan 8.310 nan 0.000 0.448 22 Y N 1.802 122.115 120.300 0.021 0.000 2.128 22 Y HA -0.087 4.463 4.550 0.001 0.000 0.284 22 Y C 1.945 177.870 175.900 0.043 0.000 1.154 22 Y CA 1.923 60.035 58.100 0.020 0.000 1.149 22 Y CB -0.517 37.958 38.460 0.026 0.000 0.976 22 Y HN 0.317 nan 8.280 nan 0.000 0.505 23 I N 0.276 120.859 120.570 0.021 0.000 2.179 23 I HA -0.327 3.843 4.170 0.000 0.000 0.242 23 I C 2.704 178.824 176.117 0.005 0.000 1.088 23 I CA 1.266 62.579 61.300 0.022 0.000 1.357 23 I CB -0.865 37.188 38.000 0.088 0.000 1.051 23 I HN 0.373 nan 8.210 nan 0.000 0.409 24 A N 0.774 123.587 122.820 -0.012 0.000 1.902 24 A HA -0.158 4.163 4.320 0.000 0.000 0.217 24 A C 2.527 180.069 177.584 -0.070 0.000 1.181 24 A CA 1.951 53.978 52.037 -0.016 0.000 0.623 24 A CB -0.752 18.249 19.000 0.001 0.000 0.818 24 A HN 0.446 nan 8.150 nan 0.000 0.443 25 A N -0.639 122.109 122.820 -0.120 0.000 1.854 25 A HA 0.042 4.362 4.320 0.000 0.000 0.214 25 A C 2.122 179.486 177.584 -0.367 0.000 1.192 25 A CA 1.621 53.564 52.037 -0.157 0.000 0.611 25 A CB -0.698 18.238 19.000 -0.107 0.000 0.832 25 A HN 0.658 nan 8.150 nan 0.000 0.442 26 L N -1.703 119.191 121.223 -0.547 0.000 2.083 26 L HA -0.069 4.272 4.340 0.000 0.000 0.209 26 L C 1.505 177.723 176.870 -1.087 0.000 1.083 26 L CA 1.744 56.085 54.840 -0.831 0.000 0.752 26 L CB -0.513 40.880 42.059 -1.110 0.000 0.899 26 L HN 0.488 nan 8.230 nan 0.000 0.433 27 Y N -1.370 118.606 120.300 -0.539 0.000 2.555 27 Y HA 0.240 4.790 4.550 -0.000 0.000 0.259 27 Y C 0.088 175.824 175.900 -0.273 0.000 1.179 27 Y CA -0.529 57.335 58.100 -0.393 0.000 1.230 27 Y CB -0.650 37.688 38.460 -0.203 0.000 1.146 27 Y HN 0.297 nan 8.280 nan 0.000 0.526 28 H N -0.216 118.860 119.070 0.008 0.000 2.591 28 H HA -0.161 4.395 4.556 0.000 0.000 0.325 28 H C 0.367 175.708 175.328 0.021 0.000 1.096 28 H CA 0.578 56.627 56.048 0.001 0.000 1.108 28 H CB -1.580 28.176 29.762 -0.009 0.000 1.590 28 H HN 0.373 nan 8.280 nan 0.000 0.399 29 T N -3.072 111.530 114.554 0.081 0.000 2.949 29 T HA 0.401 4.751 4.350 0.000 0.000 0.287 29 T C 0.173 174.891 174.700 0.030 0.000 1.034 29 T CA -1.040 61.091 62.100 0.051 0.000 1.018 29 T CB 2.750 71.635 68.868 0.029 0.000 1.135 29 T HN 0.242 nan 8.240 nan 0.000 0.532 30 D N -0.081 120.326 120.400 0.012 0.000 2.362 30 D HA 0.392 5.032 4.640 0.000 0.000 0.242 30 D C -0.967 175.324 176.300 -0.015 0.000 1.132 30 D CA -0.423 53.575 54.000 -0.004 0.000 0.907 30 D CB 0.797 41.585 40.800 -0.019 0.000 1.195 30 D HN 0.523 nan 8.370 nan 0.000 0.429 31 L N 3.810 125.021 121.223 -0.020 0.000 2.441 31 L HA 0.479 4.819 4.340 0.000 0.000 0.270 31 L C -1.349 175.489 176.870 -0.053 0.000 0.973 31 L CA -0.418 54.406 54.840 -0.026 0.000 0.842 31 L CB 1.346 43.403 42.059 -0.003 0.000 1.239 31 L HN 0.400 nan 8.230 nan 0.000 0.406 32 I N 4.378 124.890 120.570 -0.095 0.000 2.307 32 I HA 0.287 4.457 4.170 0.000 0.000 0.289 32 I C -0.704 175.361 176.117 -0.086 0.000 1.021 32 I CA -0.380 60.816 61.300 -0.172 0.000 1.224 32 I CB 1.353 39.153 38.000 -0.334 0.000 1.376 32 I HN 0.566 nan 8.210 nan 0.000 0.470 33 D N 7.310 127.705 120.400 -0.008 0.000 2.443 33 D HA 0.220 4.861 4.640 0.000 0.000 0.221 33 D C 0.896 177.260 176.300 0.106 0.000 1.097 33 D CA -0.292 53.734 54.000 0.043 0.000 0.865 33 D CB 1.144 41.978 40.800 0.057 0.000 1.034 33 D HN 0.438 nan 8.370 nan 0.000 0.511 34 L N 2.486 123.760 121.223 0.085 0.000 2.353 34 L HA -0.153 4.187 4.340 0.000 0.000 0.220 34 L C 2.234 179.179 176.870 0.125 0.000 1.133 34 L CA 1.044 55.968 54.840 0.141 0.000 0.798 34 L CB -0.379 41.739 42.059 0.098 0.000 0.922 34 L HN 0.400 nan 8.230 nan 0.000 0.445 35 S N -1.155 114.596 115.700 0.085 0.000 2.453 35 S HA -0.097 4.373 4.470 0.000 0.000 0.231 35 S C 1.613 176.259 174.600 0.075 0.000 1.005 35 S CA 0.653 58.892 58.200 0.065 0.000 0.949 35 S CB 0.032 63.255 63.200 0.037 0.000 0.774 35 S HN 0.434 nan 8.310 nan 0.000 0.510 36 E N -0.160 120.100 120.200 0.101 0.000 2.372 36 E HA 0.257 4.607 4.350 0.000 0.000 0.201 36 E C -0.330 176.338 176.600 0.113 0.000 0.938 36 E CA -0.074 56.383 56.400 0.094 0.000 0.944 36 E CB -0.054 29.703 29.700 0.095 0.000 0.937 36 E HN 0.623 nan 8.360 nan 0.000 0.495 37 F N 2.847 122.803 119.950 0.009 0.000 2.541 37 F HA 0.147 4.673 4.527 -0.001 0.000 0.351 37 F C -0.199 175.603 175.800 0.003 0.000 1.209 37 F CA -0.454 57.546 58.000 0.001 0.000 1.277 37 F CB 0.161 39.160 39.000 -0.002 0.000 1.632 37 F HN -0.367 nan 8.300 nan 0.000 0.619 38 V N 6.376 126.236 119.914 -0.090 0.000 2.427 38 V HA 0.147 4.267 4.120 0.000 0.000 0.268 38 V C 0.382 176.403 176.094 -0.121 0.000 1.046 38 V CA -0.370 61.904 62.300 -0.043 0.000 0.970 38 V CB 0.621 32.428 31.823 -0.027 0.000 1.001 38 V HN 0.432 nan 8.190 nan 0.000 0.476 39 L N 6.875 128.088 121.223 -0.017 0.000 2.375 39 L HA 0.563 4.903 4.340 0.000 0.000 0.268 39 L C -1.965 174.941 176.870 0.059 0.000 1.058 39 L CA -1.788 53.029 54.840 -0.038 0.000 0.803 39 L CB 1.281 43.348 42.059 0.012 0.000 1.212 39 L HN 0.445 nan 8.230 nan 0.000 0.451 40 P HA 0.133 nan 4.420 nan 0.000 0.274 40 P C -0.910 176.576 177.300 0.310 0.000 1.237 40 P CA -0.507 62.687 63.100 0.157 0.000 0.793 40 P CB 0.546 32.332 31.700 0.144 0.000 0.977 41 V N 2.651 122.698 119.914 0.221 0.000 2.485 41 V HA -0.032 4.089 4.120 0.000 0.000 0.287 41 V C 0.598 176.818 176.094 0.211 0.000 1.022 41 V CA -0.094 62.337 62.300 0.218 0.000 1.067 41 V CB -0.950 30.945 31.823 0.120 0.000 0.967 41 V HN 0.433 nan 8.190 nan 0.000 0.479 42 F N 6.671 126.599 119.950 -0.037 0.000 2.623 42 F HA 0.051 4.578 4.527 -0.001 0.000 0.383 42 F C 1.106 176.809 175.800 -0.162 0.000 1.077 42 F CA 0.436 58.201 58.000 -0.391 0.000 1.268 42 F CB 0.421 38.935 39.000 -0.810 0.000 1.053 42 F HN 0.746 nan 8.300 nan 0.000 0.571 43 N N 2.776 120.942 118.700 -0.889 0.000 2.082 43 N HA 0.192 4.932 4.740 0.000 0.000 0.228 43 N C 0.844 175.893 175.510 -0.769 0.000 1.341 43 N CA 0.253 52.923 53.050 -0.633 0.000 0.873 43 N CB 0.467 38.797 38.487 -0.262 0.000 1.137 43 N HN 0.942 nan 8.380 nan 0.000 0.505 44 G N 0.592 108.629 108.800 -1.271 0.000 2.159 44 G HA2 -0.314 3.646 3.960 0.000 0.000 0.256 44 G HA3 -0.314 3.646 3.960 0.000 0.000 0.256 44 G C -0.397 174.343 174.900 -0.268 0.000 0.977 44 G CA 0.512 45.185 45.100 -0.713 0.000 0.652 44 G HN 0.742 nan 8.290 nan 0.000 0.531 45 E N -0.115 119.954 120.200 -0.218 0.000 2.283 45 E HA 0.727 5.077 4.350 0.000 0.000 0.271 45 E C 1.461 178.045 176.600 -0.026 0.000 1.031 45 E CA -0.309 56.037 56.400 -0.090 0.000 0.868 45 E CB 1.391 31.048 29.700 -0.072 0.000 1.094 45 E HN 0.526 nan 8.360 nan 0.000 0.401 46 A N 2.751 125.570 122.820 -0.002 0.000 1.940 46 A HA -0.253 4.067 4.320 0.000 0.000 0.219 46 A C 1.983 179.590 177.584 0.038 0.000 1.176 46 A CA 1.743 53.796 52.037 0.026 0.000 0.631 46 A CB -0.692 18.320 19.000 0.020 0.000 0.814 46 A HN 0.803 nan 8.150 nan 0.000 0.446 47 E N 0.262 120.477 120.200 0.025 0.000 2.204 47 E HA -0.268 4.082 4.350 0.000 0.000 0.195 47 E C 1.740 178.368 176.600 0.048 0.000 0.990 47 E CA 1.330 57.747 56.400 0.028 0.000 0.821 47 E CB -0.673 29.036 29.700 0.015 0.000 0.750 47 E HN 0.795 nan 8.360 nan 0.000 0.477 48 Q N 0.730 120.575 119.800 0.074 0.000 2.170 48 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 48 Q C 2.163 178.253 176.000 0.151 0.000 0.976 48 Q CA 1.499 57.385 55.803 0.138 0.000 0.858 48 Q CB -0.044 28.841 28.738 0.244 0.000 0.907 48 Q HN 0.249 nan 8.270 nan 0.000 0.433 49 S N 0.815 116.600 115.700 0.142 0.000 2.447 49 S HA -0.085 4.385 4.470 0.000 0.000 0.233 49 S C 1.339 175.983 174.600 0.074 0.000 1.006 49 S CA 0.764 59.042 58.200 0.131 0.000 0.957 49 S CB 0.028 63.300 63.200 0.119 0.000 0.773 49 S HN 0.324 nan 8.310 nan 0.000 0.507 50 E N 0.531 120.762 120.200 0.052 0.000 2.442 50 E HA 0.147 4.497 4.350 0.000 0.000 0.195 50 E C 0.036 176.643 176.600 0.012 0.000 1.030 50 E CA -0.076 56.341 56.400 0.029 0.000 0.869 50 E CB -0.232 29.481 29.700 0.022 0.000 0.857 50 E HN 0.289 nan 8.360 nan 0.000 0.505 51 L N 2.039 123.266 121.223 0.006 0.000 2.525 51 L HA -0.114 4.227 4.340 0.000 0.000 0.278 51 L C 1.645 178.491 176.870 -0.040 0.000 1.218 51 L CA 0.278 55.101 54.840 -0.028 0.000 0.878 51 L CB 0.048 42.074 42.059 -0.055 0.000 1.127 51 L HN 0.072 nan 8.230 nan 0.000 0.492 52 L N 3.247 124.441 121.223 -0.048 0.000 2.012 52 L HA -0.199 4.141 4.340 0.000 0.000 0.210 52 L C 2.221 179.062 176.870 -0.048 0.000 1.073 52 L CA 1.762 56.577 54.840 -0.041 0.000 0.748 52 L CB -0.518 41.512 42.059 -0.048 0.000 0.891 52 L HN 0.726 nan 8.230 nan 0.000 0.431 53 K N -0.554 119.773 120.400 -0.122 0.000 2.097 53 K HA -0.107 4.213 4.320 0.000 0.000 0.206 53 K C 2.103 178.695 176.600 -0.013 0.000 1.049 53 K CA 1.014 57.197 56.287 -0.175 0.000 0.933 53 K CB -0.664 31.562 32.500 -0.458 0.000 0.717 53 K HN 0.255 nan 8.250 nan 0.000 0.442 54 V N 1.834 121.679 119.914 -0.114 0.000 2.358 54 V HA -0.242 3.878 4.120 0.000 0.000 0.246 54 V C 2.434 178.527 176.094 -0.002 0.000 1.047 54 V CA 1.633 63.854 62.300 -0.132 0.000 1.035 54 V CB -0.461 31.253 31.823 -0.183 0.000 0.658 54 V HN 0.376 nan 8.190 nan 0.000 0.452 55 Q N -0.336 119.471 119.800 0.012 0.000 2.119 55 Q HA -0.251 4.089 4.340 0.000 0.000 0.201 55 Q C 2.334 178.358 176.000 0.040 0.000 0.972 55 Q CA 1.751 57.571 55.803 0.027 0.000 0.847 55 Q CB -0.177 28.573 28.738 0.020 0.000 0.903 55 Q HN 0.739 nan 8.270 nan 0.000 0.433 56 E N 0.812 121.056 120.200 0.073 0.000 2.051 56 E HA -0.218 4.132 4.350 0.000 0.000 0.192 56 E C 2.029 178.675 176.600 0.077 0.000 0.991 56 E CA 0.710 57.171 56.400 0.102 0.000 0.799 56 E CB -0.004 29.812 29.700 0.194 0.000 0.748 56 E HN 0.196 nan 8.360 nan 0.000 0.449 57 L N 1.645 122.942 121.223 0.124 0.000 1.990 57 L HA -0.235 4.105 4.340 0.000 0.000 0.213 57 L C 2.073 178.917 176.870 -0.042 0.000 1.072 57 L CA 2.085 56.919 54.840 -0.009 0.000 0.755 57 L CB -0.419 41.675 42.059 0.059 0.000 0.889 57 L HN 0.003 nan 8.230 nan 0.000 0.432 58 K N -0.946 119.451 120.400 -0.006 0.000 2.032 58 K HA -0.257 4.063 4.320 0.000 0.000 0.209 58 K C 2.214 178.778 176.600 -0.059 0.000 1.048 58 K CA 1.949 58.218 56.287 -0.030 0.000 0.927 58 K CB -0.347 32.158 32.500 0.008 0.000 0.712 58 K HN 0.502 nan 8.250 nan 0.000 0.441 59 Q N 0.938 120.719 119.800 -0.032 0.000 2.061 59 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 59 Q C 2.084 178.049 176.000 -0.058 0.000 0.984 59 Q CA 1.640 57.421 55.803 -0.035 0.000 0.846 59 Q CB 0.103 28.833 28.738 -0.012 0.000 0.902 59 Q HN 0.232 nan 8.270 nan 0.000 0.421 60 R N -0.855 119.605 120.500 -0.067 0.000 2.115 60 R HA -0.060 4.280 4.340 0.000 0.000 0.226 60 R C 2.248 178.478 176.300 -0.116 0.000 1.100 60 R CA 1.077 57.127 56.100 -0.083 0.000 0.980 60 R CB 0.001 30.244 30.300 -0.096 0.000 0.875 60 R HN 0.146 nan 8.270 nan 0.000 0.445 61 V N 0.826 120.646 119.914 -0.157 0.000 2.379 61 V HA -0.221 3.899 4.120 0.000 0.000 0.245 61 V C 2.567 178.512 176.094 -0.248 0.000 1.044 61 V CA 2.267 64.422 62.300 -0.240 0.000 1.036 61 V CB -0.588 31.015 31.823 -0.366 0.000 0.664 61 V HN 0.542 nan 8.190 nan 0.000 0.453 62 T N 0.131 114.569 114.554 -0.194 0.000 2.821 62 T HA -0.252 4.098 4.350 0.000 0.000 0.267 62 T C 1.785 176.425 174.700 -0.100 0.000 1.046 62 T CA 1.666 63.675 62.100 -0.152 0.000 1.139 62 T CB -0.394 68.411 68.868 -0.105 0.000 0.871 62 T HN 0.633 nan 8.240 nan 0.000 0.454 63 K N 2.011 122.362 120.400 -0.081 0.000 2.365 63 K HA 0.354 4.674 4.320 0.000 0.000 0.199 63 K C 1.040 177.611 176.600 -0.048 0.000 1.045 63 K CA 0.448 56.704 56.287 -0.053 0.000 0.962 63 K CB -0.343 32.132 32.500 -0.041 0.000 0.759 63 K HN 0.400 nan 8.250 nan 0.000 0.469 64 A N 2.672 125.453 122.820 -0.065 0.000 2.488 64 A HA 0.030 4.350 4.320 0.000 0.000 0.249 64 A C 0.431 177.996 177.584 -0.030 0.000 1.083 64 A CA -0.058 51.951 52.037 -0.048 0.000 0.768 64 A CB 0.245 19.208 19.000 -0.061 0.000 1.017 64 A HN 0.589 nan 8.150 nan 0.000 0.496 65 D N 1.197 121.591 120.400 -0.010 0.000 2.289 65 D HA 0.312 4.952 4.640 0.000 0.000 0.207 65 D C 0.395 176.707 176.300 0.020 0.000 0.966 65 D CA 1.065 55.069 54.000 0.006 0.000 0.868 65 D CB 0.035 40.842 40.800 0.011 0.000 0.943 65 D HN 0.746 nan 8.370 nan 0.000 0.514 66 A N -0.256 122.572 122.820 0.013 0.000 2.589 66 A HA 0.633 4.953 4.320 0.000 0.000 0.296 66 A C -1.504 176.084 177.584 0.007 0.000 1.062 66 A CA -0.824 51.224 52.037 0.019 0.000 0.686 66 A CB 1.182 20.193 19.000 0.019 0.000 1.282 66 A HN 0.112 nan 8.150 nan 0.000 0.404 67 I N 1.681 122.261 120.570 0.017 0.000 2.466 67 I HA 0.389 4.559 4.170 0.000 0.000 0.289 67 I C -0.771 175.344 176.117 -0.003 0.000 1.026 67 I CA -1.048 60.263 61.300 0.017 0.000 1.078 67 I CB 2.177 40.220 38.000 0.072 0.000 1.249 67 I HN 0.325 nan 8.210 nan 0.000 0.429 68 V N 6.851 126.751 119.914 -0.022 0.000 2.334 68 V HA 0.206 4.326 4.120 0.000 0.000 0.267 68 V C -0.137 175.941 176.094 -0.026 0.000 1.040 68 V CA -0.453 61.824 62.300 -0.039 0.000 0.866 68 V CB 1.199 32.987 31.823 -0.058 0.000 1.019 68 V HN 0.385 nan 8.190 nan 0.000 0.468 69 L N 7.475 128.681 121.223 -0.029 0.000 2.259 69 L HA 0.546 4.886 4.340 0.000 0.000 0.288 69 L C -0.531 176.312 176.870 -0.045 0.000 1.051 69 L CA 0.209 55.032 54.840 -0.029 0.000 0.824 69 L CB 0.764 42.804 42.059 -0.032 0.000 1.206 69 L HN 0.455 nan 8.230 nan 0.000 0.429 70 L N 4.123 125.320 121.223 -0.043 0.000 2.322 70 L HA 0.741 5.081 4.340 0.000 0.000 0.279 70 L C 0.120 176.947 176.870 -0.071 0.000 1.036 70 L CA 0.068 54.878 54.840 -0.051 0.000 0.807 70 L CB 1.813 43.851 42.059 -0.035 0.000 1.226 70 L HN 0.618 nan 8.230 nan 0.000 0.433 71 S N 2.987 118.630 115.700 -0.095 0.000 2.543 71 S HA 0.693 5.163 4.470 0.000 0.000 0.271 71 S C -2.927 171.560 174.600 -0.189 0.000 1.148 71 S CA -1.164 56.948 58.200 -0.147 0.000 0.914 71 S CB 1.998 65.111 63.200 -0.145 0.000 1.096 71 S HN 0.307 nan 8.310 nan 0.000 0.471 72 P HA 0.188 nan 4.420 nan 0.000 0.274 72 P C -0.997 176.065 177.300 -0.396 0.000 1.231 72 P CA -0.198 62.687 63.100 -0.358 0.000 0.790 72 P CB 0.393 31.735 31.700 -0.597 0.000 0.951 73 E N 2.111 122.188 120.200 -0.204 0.000 2.044 73 E HA 0.154 4.504 4.350 0.000 0.000 0.282 73 E C -1.089 175.528 176.600 0.029 0.000 1.031 73 E CA -0.398 55.940 56.400 -0.104 0.000 0.824 73 E CB -0.094 29.591 29.700 -0.024 0.000 1.076 73 E HN 0.401 nan 8.360 nan 0.000 0.395 74 Y N 3.753 123.999 120.300 -0.091 0.000 2.342 74 Y HA 0.167 4.717 4.550 -0.000 0.000 0.338 74 Y C 0.012 175.830 175.900 -0.136 0.000 0.965 74 Y CA -1.515 56.460 58.100 -0.208 0.000 1.159 74 Y CB 0.954 39.288 38.460 -0.210 0.000 1.157 74 Y HN 0.637 nan 8.280 nan 0.000 0.486 75 H N 1.297 120.461 119.070 0.156 0.000 2.604 75 H HA -0.187 4.369 4.556 0.000 0.000 0.321 75 H C 0.543 175.908 175.328 0.061 0.000 1.132 75 H CA 0.553 56.649 56.048 0.080 0.000 1.129 75 H CB -1.757 28.042 29.762 0.061 0.000 1.526 75 H HN 0.834 nan 8.280 nan 0.000 0.415 76 S N -2.373 113.408 115.700 0.134 0.000 3.641 76 S HA -0.099 4.371 4.470 0.000 0.000 0.346 76 S C 1.051 175.686 174.600 0.057 0.000 1.074 76 S CA 1.147 59.394 58.200 0.077 0.000 1.026 76 S CB -1.045 62.196 63.200 0.068 0.000 0.908 76 S HN 1.338 nan 8.310 nan 0.000 0.479 77 G N -0.025 108.807 108.800 0.053 0.000 2.559 77 G HA2 0.613 4.574 3.960 0.000 0.000 0.291 77 G HA3 0.613 4.574 3.960 0.000 0.000 0.291 77 G C -0.456 174.435 174.900 -0.015 0.000 1.424 77 G CA -0.500 44.614 45.100 0.022 0.000 0.786 77 G HN 0.579 nan 8.290 nan 0.000 0.485 78 M N 0.500 120.074 119.600 -0.042 0.000 2.207 78 M HA 0.536 5.016 4.480 0.000 0.000 0.311 78 M C 0.812 177.065 176.300 -0.078 0.000 1.127 78 M CA -0.119 55.125 55.300 -0.093 0.000 1.181 78 M CB 0.616 33.167 32.600 -0.081 0.000 1.409 78 M HN 0.792 nan 8.290 nan 0.000 0.461 79 S N 1.201 116.802 115.700 -0.165 0.000 2.560 79 S HA 0.253 4.723 4.470 0.000 0.000 0.284 79 S C 1.134 175.770 174.600 0.059 0.000 1.327 79 S CA -0.408 57.756 58.200 -0.060 0.000 1.055 79 S CB 0.736 63.836 63.200 -0.167 0.000 0.868 79 S HN 0.929 nan 8.310 nan 0.000 0.506 80 G N 1.735 110.620 108.800 0.143 0.000 2.450 80 G HA2 -0.038 3.923 3.960 0.000 0.000 0.220 80 G HA3 -0.038 3.923 3.960 0.000 0.000 0.220 80 G C 1.489 176.452 174.900 0.104 0.000 1.130 80 G CA 0.663 45.831 45.100 0.113 0.000 0.760 80 G HN 1.103 nan 8.290 nan 0.000 0.557 81 A N 0.428 123.318 122.820 0.117 0.000 1.902 81 A HA 0.061 4.381 4.320 0.000 0.000 0.217 81 A C 2.331 179.976 177.584 0.101 0.000 1.181 81 A CA 1.687 53.794 52.037 0.117 0.000 0.623 81 A CB -0.405 18.665 19.000 0.117 0.000 0.818 81 A HN 0.461 nan 8.150 nan 0.000 0.443 82 L N -0.460 120.796 121.223 0.055 0.000 2.056 82 L HA -0.044 4.296 4.340 0.000 0.000 0.207 82 L C 2.205 179.097 176.870 0.037 0.000 1.078 82 L CA 2.627 57.487 54.840 0.034 0.000 0.749 82 L CB -0.586 41.461 42.059 -0.020 0.000 0.901 82 L HN 0.287 nan 8.230 nan 0.000 0.433 83 K N 0.247 120.660 120.400 0.022 0.000 2.057 83 K HA -0.228 4.092 4.320 0.000 0.000 0.207 83 K C 2.063 178.676 176.600 0.022 0.000 1.049 83 K CA 1.839 58.127 56.287 0.002 0.000 0.931 83 K CB -0.697 31.802 32.500 -0.003 0.000 0.714 83 K HN 0.480 nan 8.250 nan 0.000 0.440 84 N N -0.044 118.700 118.700 0.074 0.000 2.104 84 N HA -0.151 4.589 4.740 0.000 0.000 0.190 84 N C 1.476 177.124 175.510 0.231 0.000 1.024 84 N CA 1.884 55.008 53.050 0.122 0.000 0.853 84 N CB -0.424 38.175 38.487 0.186 0.000 1.008 84 N HN 0.277 nan 8.380 nan 0.000 0.424 85 A N 0.409 123.382 122.820 0.256 0.000 1.902 85 A HA -0.064 4.256 4.320 0.000 0.000 0.217 85 A C 2.285 180.040 177.584 0.285 0.000 1.181 85 A CA 1.168 53.404 52.037 0.331 0.000 0.623 85 A CB -0.821 18.301 19.000 0.205 0.000 0.818 85 A HN 0.387 nan 8.150 nan 0.000 0.443 86 L N -0.567 120.738 121.223 0.138 0.000 2.201 86 L HA -0.147 4.193 4.340 0.000 0.000 0.212 86 L C 1.666 178.533 176.870 -0.004 0.000 1.105 86 L CA 1.020 55.908 54.840 0.079 0.000 0.775 86 L CB -0.627 41.407 42.059 -0.041 0.000 0.913 86 L HN 0.254 nan 8.230 nan 0.000 0.440 87 D N -0.012 120.316 120.400 -0.120 0.000 2.263 87 D HA -0.154 4.486 4.640 0.000 0.000 0.208 87 D C 1.918 177.828 176.300 -0.651 0.000 0.971 87 D CA 1.263 54.993 54.000 -0.451 0.000 0.867 87 D CB -0.086 40.349 40.800 -0.607 0.000 0.929 87 D HN 0.272 nan 8.370 nan 0.000 0.492 88 F N 0.111 119.940 119.950 -0.202 0.000 2.558 88 F HA 0.095 4.623 4.527 0.002 0.000 0.298 88 F C 1.343 177.137 175.800 -0.010 0.000 1.119 88 F CA 0.268 58.237 58.000 -0.052 0.000 1.451 88 F CB 0.165 39.226 39.000 0.101 0.000 1.091 88 F HN -0.152 nan 8.300 nan 0.000 0.563 89 L N -1.526 119.791 121.223 0.156 0.000 2.421 89 L HA 0.602 4.942 4.340 0.000 0.000 0.267 89 L C 0.328 177.273 176.870 0.124 0.000 1.036 89 L CA -0.686 54.261 54.840 0.179 0.000 0.829 89 L CB 1.402 43.655 42.059 0.323 0.000 1.437 89 L HN -0.077 nan 8.230 nan 0.000 0.488 90 S N -2.385 113.426 115.700 0.185 0.000 2.724 90 S HA 0.142 4.612 4.470 0.000 0.000 0.278 90 S C 0.387 175.119 174.600 0.220 0.000 1.190 90 S CA 0.016 58.301 58.200 0.142 0.000 0.860 90 S CB 0.844 64.087 63.200 0.072 0.000 1.206 90 S HN 0.620 nan 8.310 nan 0.000 0.507 91 S N -0.069 115.716 115.700 0.142 0.000 2.469 91 S HA -0.139 4.331 4.470 0.000 0.000 0.238 91 S C 1.528 176.174 174.600 0.078 0.000 0.998 91 S CA 1.562 59.846 58.200 0.140 0.000 0.957 91 S CB -0.834 62.426 63.200 0.100 0.000 0.764 91 S HN 0.829 nan 8.310 nan 0.000 0.514 92 E N 1.607 121.840 120.200 0.055 0.000 2.114 92 E HA -0.254 4.096 4.350 0.000 0.000 0.199 92 E C 1.880 178.465 176.600 -0.024 0.000 1.008 92 E CA 1.847 58.255 56.400 0.013 0.000 0.810 92 E CB -0.323 29.389 29.700 0.020 0.000 0.739 92 E HN 0.664 nan 8.360 nan 0.000 0.456 93 Q N -1.750 118.021 119.800 -0.048 0.000 2.391 93 Q HA 0.206 4.546 4.340 0.000 0.000 0.211 93 Q C 0.995 176.778 176.000 -0.362 0.000 0.908 93 Q CA 0.643 56.298 55.803 -0.246 0.000 0.920 93 Q CB 0.246 28.740 28.738 -0.406 0.000 1.056 93 Q HN 0.329 nan 8.270 nan 0.000 0.523 94 F N 0.109 120.055 119.950 -0.007 0.000 2.724 94 F HA 0.243 4.771 4.527 0.001 0.000 0.306 94 F C 0.550 176.349 175.800 -0.002 0.000 1.100 94 F CA -0.557 57.443 58.000 -0.000 0.000 1.255 94 F CB 0.621 39.620 39.000 -0.000 0.000 1.072 94 F HN -0.232 nan 8.300 nan 0.000 0.589 95 K N 0.881 121.339 120.400 0.097 0.000 2.437 95 K HA -0.160 4.160 4.320 0.000 0.000 0.277 95 K C -0.364 176.238 176.600 0.004 0.000 1.073 95 K CA 0.438 56.674 56.287 -0.084 0.000 1.105 95 K CB -0.209 32.131 32.500 -0.266 0.000 0.881 95 K HN 0.226 nan 8.250 nan 0.000 0.475 96 Y N -0.086 120.272 120.300 0.096 0.000 4.798 96 Y HA -0.318 4.232 4.550 -0.000 0.000 0.237 96 Y C 0.129 176.083 175.900 0.089 0.000 1.017 96 Y CA 1.228 59.382 58.100 0.089 0.000 2.010 96 Y CB -1.812 36.658 38.460 0.018 0.000 1.582 96 Y HN 0.630 nan 8.280 nan 0.000 0.621 97 K N 2.426 122.958 120.400 0.220 0.000 2.349 97 K HA 0.279 4.600 4.320 0.000 0.000 0.288 97 K C -2.580 174.112 176.600 0.153 0.000 1.058 97 K CA -1.600 54.785 56.287 0.164 0.000 0.953 97 K CB 0.690 33.273 32.500 0.139 0.000 0.997 97 K HN -0.156 nan 8.250 nan 0.000 0.477 98 P HA -0.026 nan 4.420 nan 0.000 0.267 98 P C -1.279 176.045 177.300 0.040 0.000 1.209 98 P CA -0.190 62.957 63.100 0.078 0.000 0.763 98 P CB 0.795 32.554 31.700 0.098 0.000 0.816 99 V N 3.351 123.260 119.914 -0.008 0.000 2.577 99 V HA 0.663 4.784 4.120 0.000 0.000 0.303 99 V C 0.006 176.050 176.094 -0.083 0.000 1.042 99 V CA -0.893 61.396 62.300 -0.018 0.000 0.872 99 V CB 1.944 33.772 31.823 0.008 0.000 0.998 99 V HN 0.558 nan 8.190 nan 0.000 0.423 100 A N 5.846 128.619 122.820 -0.077 0.000 2.304 100 A HA 0.879 5.200 4.320 0.000 0.000 0.323 100 A C -0.741 176.794 177.584 -0.082 0.000 1.195 100 A CA -0.494 51.483 52.037 -0.100 0.000 0.826 100 A CB 0.641 19.580 19.000 -0.102 0.000 1.184 100 A HN 0.808 nan 8.150 nan 0.000 0.496 101 L N 2.561 123.732 121.223 -0.088 0.000 2.309 101 L HA 0.652 4.992 4.340 0.000 0.000 0.282 101 L C -0.499 176.328 176.870 -0.071 0.000 1.036 101 L CA -0.458 54.335 54.840 -0.077 0.000 0.806 101 L CB 1.422 43.432 42.059 -0.081 0.000 1.220 101 L HN 0.705 nan 8.230 nan 0.000 0.429 102 L N 2.942 124.127 121.223 -0.064 0.000 2.476 102 L HA 0.768 5.108 4.340 0.000 0.000 0.269 102 L C -1.002 175.833 176.870 -0.058 0.000 0.965 102 L CA -0.220 54.585 54.840 -0.058 0.000 0.845 102 L CB 1.787 43.816 42.059 -0.050 0.000 1.259 102 L HN 0.738 nan 8.230 nan 0.000 0.403 103 A N 4.564 127.351 122.820 -0.055 0.000 2.342 103 A HA 0.782 5.102 4.320 0.000 0.000 0.323 103 A C -1.202 176.357 177.584 -0.042 0.000 1.125 103 A CA -0.501 51.501 52.037 -0.059 0.000 0.785 103 A CB 1.836 20.802 19.000 -0.057 0.000 1.221 103 A HN 0.411 nan 8.150 nan 0.000 0.463 104 V N 2.225 122.110 119.914 -0.049 0.000 2.328 104 V HA 0.619 4.739 4.120 0.000 0.000 0.278 104 V C 0.556 176.640 176.094 -0.017 0.000 1.021 104 V CA -0.051 62.237 62.300 -0.020 0.000 0.838 104 V CB 0.703 32.514 31.823 -0.019 0.000 0.999 104 V HN 1.154 nan 8.190 nan 0.000 0.447 105 A N 3.568 126.394 122.820 0.011 0.000 2.330 105 A HA 0.872 5.192 4.320 0.000 0.000 0.329 105 A C 1.051 178.655 177.584 0.032 0.000 1.135 105 A CA 0.142 52.191 52.037 0.019 0.000 0.817 105 A CB 1.690 20.701 19.000 0.019 0.000 1.269 105 A HN 0.833 nan 8.150 nan 0.000 0.469 106 G N 0.127 108.949 108.800 0.036 0.000 2.742 106 G HA2 0.395 4.355 3.960 0.000 0.000 0.204 106 G HA3 0.395 4.355 3.960 0.000 0.000 0.204 106 G C 0.883 175.796 174.900 0.022 0.000 1.126 106 G CA 0.959 46.078 45.100 0.032 0.000 0.829 106 G HN 1.125 nan 8.290 nan 0.000 0.574 107 G N -0.039 108.776 108.800 0.025 0.000 2.608 107 G HA2 0.376 4.336 3.960 0.000 0.000 0.212 107 G HA3 0.376 4.336 3.960 0.000 0.000 0.212 107 G C 1.207 176.116 174.900 0.015 0.000 1.572 107 G CA 0.722 45.834 45.100 0.020 0.000 1.064 107 G HN 0.486 nan 8.290 nan 0.000 0.556 108 G N -1.369 107.440 108.800 0.015 0.000 2.662 108 G HA2 0.103 4.063 3.960 0.000 0.000 0.207 108 G HA3 0.103 4.063 3.960 0.000 0.000 0.207 108 G C 0.864 175.774 174.900 0.016 0.000 1.154 108 G CA 0.581 45.688 45.100 0.012 0.000 0.837 108 G HN 0.403 nan 8.290 nan 0.000 0.580 109 D N 1.094 121.504 120.400 0.016 0.000 2.342 109 D HA 0.202 4.842 4.640 0.000 0.000 0.221 109 D C 1.205 177.515 176.300 0.017 0.000 1.101 109 D CA -0.018 53.992 54.000 0.016 0.000 0.837 109 D CB 0.515 41.324 40.800 0.014 0.000 0.938 109 D HN 0.240 nan 8.370 nan 0.000 0.508 110 G N -0.931 107.881 108.800 0.020 0.000 2.448 110 G HA2 0.472 4.432 3.960 0.000 0.000 0.285 110 G HA3 0.472 4.432 3.960 0.000 0.000 0.285 110 G C 0.945 175.854 174.900 0.014 0.000 1.176 110 G CA 0.107 45.219 45.100 0.021 0.000 0.852 110 G HN 0.200 nan 8.290 nan 0.000 0.530 111 G N 0.453 109.256 108.800 0.006 0.000 2.909 111 G HA2 -0.230 3.731 3.960 0.000 0.000 0.198 111 G HA3 -0.230 3.731 3.960 0.000 0.000 0.198 111 G C 1.246 176.137 174.900 -0.014 0.000 1.124 111 G CA 0.342 45.438 45.100 -0.005 0.000 0.796 111 G HN 0.485 nan 8.290 nan 0.000 0.489 112 I N 2.288 122.853 120.570 -0.009 0.000 2.315 112 I HA -0.052 4.118 4.170 0.000 0.000 0.248 112 I C 2.410 178.516 176.117 -0.018 0.000 1.117 112 I CA 1.534 62.825 61.300 -0.015 0.000 1.404 112 I CB -1.122 36.872 38.000 -0.010 0.000 1.071 112 I HN 0.233 nan 8.210 nan 0.000 0.419 113 N N 1.306 120.000 118.700 -0.010 0.000 2.120 113 N HA -0.112 4.628 4.740 0.000 0.000 0.188 113 N C 1.938 177.437 175.510 -0.018 0.000 1.024 113 N CA 1.621 54.666 53.050 -0.008 0.000 0.852 113 N CB -0.145 38.346 38.487 0.007 0.000 1.003 113 N HN 0.341 nan 8.380 nan 0.000 0.424 114 A N 1.372 124.178 122.820 -0.024 0.000 1.902 114 A HA -0.061 4.259 4.320 0.000 0.000 0.217 114 A C 2.435 179.987 177.584 -0.053 0.000 1.181 114 A CA 0.896 52.907 52.037 -0.043 0.000 0.623 114 A CB -0.751 18.212 19.000 -0.062 0.000 0.818 114 A HN 0.205 nan 8.150 nan 0.000 0.443 115 L N -0.291 120.902 121.223 -0.049 0.000 2.012 115 L HA -0.236 4.104 4.340 0.000 0.000 0.210 115 L C 2.382 179.219 176.870 -0.056 0.000 1.073 115 L CA 1.469 56.276 54.840 -0.055 0.000 0.748 115 L CB -0.721 41.308 42.059 -0.049 0.000 0.891 115 L HN 0.373 nan 8.230 nan 0.000 0.431 116 N N 0.049 118.721 118.700 -0.046 0.000 2.120 116 N HA -0.225 4.516 4.740 0.000 0.000 0.188 116 N C 1.552 177.030 175.510 -0.053 0.000 1.024 116 N CA 1.461 54.483 53.050 -0.046 0.000 0.852 116 N CB -0.696 37.770 38.487 -0.035 0.000 1.003 116 N HN 0.395 nan 8.380 nan 0.000 0.424 117 N N 0.434 119.105 118.700 -0.048 0.000 2.069 117 N HA -0.144 4.596 4.740 0.000 0.000 0.191 117 N C 1.617 177.084 175.510 -0.072 0.000 1.031 117 N CA 1.222 54.241 53.050 -0.052 0.000 0.852 117 N CB 0.009 38.472 38.487 -0.041 0.000 1.018 117 N HN 0.168 nan 8.380 nan 0.000 0.423 118 M N 0.202 119.755 119.600 -0.079 0.000 2.132 118 M HA -0.120 4.360 4.480 0.000 0.000 0.263 118 M C 2.461 178.694 176.300 -0.111 0.000 1.065 118 M CA 1.203 56.443 55.300 -0.099 0.000 1.122 118 M CB -0.273 32.271 32.600 -0.094 0.000 1.365 118 M HN 0.144 nan 8.290 nan 0.000 0.411 119 R N 0.050 120.494 120.500 -0.094 0.000 2.081 119 R HA -0.122 4.218 4.340 0.000 0.000 0.235 119 R C 1.941 178.180 176.300 -0.101 0.000 1.131 119 R CA 1.944 57.986 56.100 -0.096 0.000 0.960 119 R CB -0.248 30.005 30.300 -0.079 0.000 0.856 119 R HN 0.288 nan 8.270 nan 0.000 0.436 120 T N 0.176 114.676 114.554 -0.092 0.000 2.737 120 T HA -0.082 4.268 4.350 0.000 0.000 0.265 120 T C 1.809 176.442 174.700 -0.112 0.000 1.038 120 T CA 1.383 63.428 62.100 -0.091 0.000 1.144 120 T CB -0.109 68.715 68.868 -0.074 0.000 0.866 120 T HN 0.029 nan 8.240 nan 0.000 0.434 121 V N 1.707 121.548 119.914 -0.122 0.000 2.295 121 V HA -0.156 3.964 4.120 0.000 0.000 0.246 121 V C 2.626 178.598 176.094 -0.204 0.000 1.049 121 V CA 1.332 63.541 62.300 -0.151 0.000 1.024 121 V CB -0.533 31.199 31.823 -0.152 0.000 0.648 121 V HN 0.421 nan 8.190 nan 0.000 0.447 122 M N -0.573 118.895 119.600 -0.219 0.000 2.117 122 M HA -0.162 4.318 4.480 0.000 0.000 0.262 122 M C 2.317 178.506 176.300 -0.186 0.000 1.065 122 M CA 1.674 56.815 55.300 -0.266 0.000 1.114 122 M CB -1.290 31.183 32.600 -0.212 0.000 1.361 122 M HN 0.258 nan 8.290 nan 0.000 0.408 123 R N 0.067 120.479 120.500 -0.147 0.000 2.120 123 R HA -0.101 4.239 4.340 0.000 0.000 0.234 123 R C 2.062 178.262 176.300 -0.166 0.000 1.123 123 R CA 1.515 57.529 56.100 -0.143 0.000 0.975 123 R CB -0.452 29.769 30.300 -0.132 0.000 0.866 123 R HN 0.460 nan 8.270 nan 0.000 0.446 124 G N 0.132 108.843 108.800 -0.149 0.000 2.448 124 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 124 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 124 G C 1.106 175.946 174.900 -0.100 0.000 1.127 124 G CA 0.939 45.961 45.100 -0.130 0.000 0.766 124 G HN 0.338 nan 8.290 nan 0.000 0.552 125 V N -4.585 115.266 119.914 -0.105 0.000 3.342 125 V HA 0.414 4.534 4.120 0.000 0.000 0.322 125 V C 0.910 177.069 176.094 0.108 0.000 1.370 125 V CA -0.865 61.424 62.300 -0.017 0.000 1.170 125 V CB -1.237 30.531 31.823 -0.091 0.000 1.101 125 V HN 0.315 nan 8.190 nan 0.000 0.442 126 Y N -0.085 120.157 120.300 -0.096 0.000 4.490 126 Y HA -0.258 4.292 4.550 0.000 0.000 0.233 126 Y C 1.085 176.921 175.900 -0.106 0.000 1.101 126 Y CA -0.105 57.914 58.100 -0.135 0.000 2.010 126 Y CB -1.480 36.860 38.460 -0.200 0.000 1.622 126 Y HN 0.757 nan 8.280 nan 0.000 0.675 127 A N 0.832 123.720 122.820 0.113 0.000 2.313 127 A HA 0.503 4.824 4.320 0.000 0.000 0.261 127 A C 0.547 178.196 177.584 0.108 0.000 1.090 127 A CA 0.163 52.279 52.037 0.131 0.000 0.807 127 A CB 0.262 19.306 19.000 0.073 0.000 1.055 127 A HN 0.438 nan 8.150 nan 0.000 0.492 128 N N 1.090 119.870 118.700 0.133 0.000 2.801 128 N HA 0.328 5.068 4.740 0.000 0.000 0.235 128 N C -1.048 174.459 175.510 -0.006 0.000 1.069 128 N CA -0.236 52.879 53.050 0.109 0.000 0.946 128 N CB 0.290 38.895 38.487 0.197 0.000 1.212 128 N HN 0.262 nan 8.380 nan 0.000 0.509 129 V N 5.105 124.988 119.914 -0.053 0.000 2.470 129 V HA 0.154 4.275 4.120 0.000 0.000 0.276 129 V C 1.245 177.206 176.094 -0.222 0.000 1.040 129 V CA -0.707 61.521 62.300 -0.120 0.000 1.008 129 V CB -0.183 31.578 31.823 -0.102 0.000 0.990 129 V HN 0.502 nan 8.190 nan 0.000 0.477 130 I N 3.954 124.315 120.570 -0.349 0.000 2.779 130 I HA 0.294 4.464 4.170 0.000 0.000 0.285 130 I C -1.452 174.468 176.117 -0.329 0.000 1.134 130 I CA -1.511 59.430 61.300 -0.599 0.000 1.398 130 I CB 0.298 37.848 38.000 -0.749 0.000 1.404 130 I HN 0.340 nan 8.210 nan 0.000 0.587 131 P HA -0.198 nan 4.420 nan 0.000 0.213 131 P C -0.026 177.217 177.300 -0.095 0.000 1.170 131 P CA 1.419 64.451 63.100 -0.113 0.000 0.902 131 P CB -0.008 31.675 31.700 -0.029 0.000 0.789 132 K N 1.195 121.541 120.400 -0.090 0.000 2.447 132 K HA -0.016 4.304 4.320 0.000 0.000 0.281 132 K C 0.111 176.662 176.600 -0.083 0.000 1.031 132 K CA 0.187 56.434 56.287 -0.067 0.000 1.019 132 K CB -0.124 32.348 32.500 -0.048 0.000 0.918 132 K HN 0.188 nan 8.250 nan 0.000 0.476 133 Q N 3.310 123.070 119.800 -0.067 0.000 2.423 133 Q HA 0.556 4.896 4.340 0.000 0.000 0.278 133 Q C -1.594 174.370 176.000 -0.060 0.000 1.097 133 Q CA -1.295 54.467 55.803 -0.068 0.000 0.809 133 Q CB 1.641 30.340 28.738 -0.065 0.000 1.391 133 Q HN 0.417 nan 8.270 nan 0.000 0.428 134 L N 1.492 122.677 121.223 -0.063 0.000 2.386 134 L HA 0.564 4.904 4.340 0.000 0.000 0.271 134 L C -1.421 175.411 176.870 -0.062 0.000 0.993 134 L CA -0.717 54.082 54.840 -0.068 0.000 0.819 134 L CB 2.492 44.505 42.059 -0.077 0.000 1.294 134 L HN 0.682 nan 8.230 nan 0.000 0.414 135 V N 5.481 125.359 119.914 -0.060 0.000 2.384 135 V HA 0.488 4.608 4.120 0.000 0.000 0.287 135 V C -0.124 175.948 176.094 -0.037 0.000 1.020 135 V CA -0.619 61.660 62.300 -0.035 0.000 0.850 135 V CB 1.571 33.389 31.823 -0.008 0.000 0.987 135 V HN 0.511 nan 8.190 nan 0.000 0.436 136 L N 5.222 126.446 121.223 0.001 0.000 2.325 136 L HA 0.674 5.014 4.340 0.000 0.000 0.278 136 L C 0.004 177.000 176.870 0.209 0.000 1.023 136 L CA -0.789 54.107 54.840 0.092 0.000 0.811 136 L CB 1.780 43.863 42.059 0.040 0.000 1.249 136 L HN 0.488 nan 8.230 nan 0.000 0.431 137 K N 2.211 122.872 120.400 0.434 0.000 2.258 137 K HA 0.409 4.730 4.320 0.000 0.000 0.236 137 K C -1.849 174.762 176.600 0.018 0.000 1.008 137 K CA -1.972 54.386 56.287 0.118 0.000 0.869 137 K CB 1.446 33.942 32.500 -0.007 0.000 1.171 137 K HN 0.080 nan 8.250 nan 0.000 0.447 138 P HA -0.173 nan 4.420 nan 0.000 0.217 138 P C 1.394 178.645 177.300 -0.081 0.000 1.148 138 P CA 0.782 63.864 63.100 -0.030 0.000 0.828 138 P CB 0.278 31.963 31.700 -0.026 0.000 0.783 139 V N -0.892 118.909 119.914 -0.188 0.000 2.720 139 V HA -0.228 3.892 4.120 0.000 0.000 0.256 139 V C 1.541 177.485 176.094 -0.249 0.000 1.082 139 V CA 1.959 64.111 62.300 -0.246 0.000 1.101 139 V CB -1.170 30.454 31.823 -0.333 0.000 0.693 139 V HN 0.257 nan 8.190 nan 0.000 0.479 140 H N -0.955 118.099 119.070 -0.026 0.000 2.539 140 H HA 0.311 4.867 4.556 0.000 0.000 0.269 140 H C 0.068 175.362 175.328 -0.056 0.000 0.980 140 H CA -0.200 55.823 56.048 -0.041 0.000 1.152 140 H CB 0.363 30.103 29.762 -0.036 0.000 1.407 140 H HN 0.265 nan 8.280 nan 0.000 0.564 141 I N 1.262 121.853 120.570 0.035 0.000 2.406 141 I HA 0.084 4.254 4.170 0.000 0.000 0.290 141 I C -0.291 175.820 176.117 -0.010 0.000 0.999 141 I CA -0.781 60.525 61.300 0.008 0.000 1.124 141 I CB 1.589 39.601 38.000 0.020 0.000 1.289 141 I HN 0.089 nan 8.210 nan 0.000 0.441 142 D N 6.506 126.894 120.400 -0.021 0.000 2.500 142 D HA 0.202 4.842 4.640 0.000 0.000 0.219 142 D C 1.039 177.338 176.300 -0.001 0.000 1.137 142 D CA -0.267 53.724 54.000 -0.016 0.000 0.946 142 D CB 1.119 41.902 40.800 -0.027 0.000 1.022 142 D HN 0.246 nan 8.370 nan 0.000 0.518 143 V N 3.612 123.530 119.914 0.007 0.000 2.295 143 V HA -0.267 3.853 4.120 0.000 0.000 0.246 143 V C 1.930 178.036 176.094 0.019 0.000 1.049 143 V CA 1.742 64.054 62.300 0.019 0.000 1.024 143 V CB -0.366 31.472 31.823 0.025 0.000 0.648 143 V HN 0.450 nan 8.190 nan 0.000 0.447 144 E N 0.619 120.826 120.200 0.012 0.000 2.160 144 E HA -0.156 4.194 4.350 0.000 0.000 0.195 144 E C 1.663 178.271 176.600 0.013 0.000 0.991 144 E CA 1.180 57.587 56.400 0.012 0.000 0.810 144 E CB -0.316 29.388 29.700 0.007 0.000 0.742 144 E HN 0.532 nan 8.360 nan 0.000 0.466 145 N N -0.242 118.465 118.700 0.011 0.000 2.270 145 N HA 0.214 4.954 4.740 0.000 0.000 0.198 145 N C -0.284 175.239 175.510 0.022 0.000 1.117 145 N CA 0.694 53.752 53.050 0.014 0.000 0.845 145 N CB 0.882 39.373 38.487 0.007 0.000 0.980 145 N HN 0.126 nan 8.380 nan 0.000 0.486 146 A N 0.205 123.040 122.820 0.025 0.000 2.640 146 A HA -0.183 4.137 4.320 0.000 0.000 0.300 146 A C 0.522 178.133 177.584 0.045 0.000 1.499 146 A CA 1.604 53.663 52.037 0.037 0.000 0.759 146 A CB -2.021 17.004 19.000 0.042 0.000 1.048 146 A HN 0.330 nan 8.150 nan 0.000 0.450 147 T N -2.388 112.179 114.554 0.021 0.000 2.711 147 T HA 0.606 4.956 4.350 0.000 0.000 0.302 147 T C 0.021 174.670 174.700 -0.085 0.000 1.373 147 T CA 0.281 62.382 62.100 0.002 0.000 1.000 147 T CB 1.188 70.063 68.868 0.012 0.000 1.483 147 T HN 1.792 nan 8.240 nan 0.000 0.499 148 V N 1.075 120.836 119.914 -0.256 0.000 2.904 148 V HA 0.933 5.053 4.120 0.000 0.000 0.305 148 V C 0.651 176.611 176.094 -0.223 0.000 1.067 148 V CA -0.398 61.740 62.300 -0.270 0.000 1.044 148 V CB 0.395 31.950 31.823 -0.446 0.000 1.050 148 V HN 1.158 nan 8.190 nan 0.000 0.475 149 A N 1.810 124.561 122.820 -0.114 0.000 2.366 149 A HA 0.394 4.714 4.320 0.000 0.000 0.249 149 A C 1.133 178.670 177.584 -0.078 0.000 1.084 149 A CA -0.244 51.753 52.037 -0.068 0.000 0.794 149 A CB 0.090 19.081 19.000 -0.014 0.000 1.034 149 A HN 0.976 nan 8.150 nan 0.000 0.491 150 E N 1.078 121.251 120.200 -0.045 0.000 2.153 150 E HA -0.208 4.142 4.350 0.000 0.000 0.194 150 E C 1.465 178.062 176.600 -0.004 0.000 0.988 150 E CA 1.604 57.986 56.400 -0.029 0.000 0.811 150 E CB -0.302 29.392 29.700 -0.010 0.000 0.746 150 E HN 0.850 nan 8.360 nan 0.000 0.466 151 N N 0.766 119.479 118.700 0.022 0.000 2.443 151 N HA -0.149 4.591 4.740 0.000 0.000 0.184 151 N C 1.498 177.040 175.510 0.054 0.000 1.037 151 N CA 0.688 53.772 53.050 0.056 0.000 0.896 151 N CB -0.214 38.330 38.487 0.095 0.000 0.959 151 N HN 0.156 nan 8.380 nan 0.000 0.442 152 I N -0.642 119.940 120.570 0.019 0.000 4.070 152 I HA 0.176 4.347 4.170 0.000 0.000 0.328 152 I C 1.454 177.546 176.117 -0.041 0.000 1.298 152 I CA -0.004 61.258 61.300 -0.063 0.000 1.173 152 I CB 0.094 38.015 38.000 -0.132 0.000 1.051 152 I HN -0.067 nan 8.210 nan 0.000 0.409 153 K N 0.286 120.676 120.400 -0.017 0.000 2.097 153 K HA -0.228 4.092 4.320 0.000 0.000 0.206 153 K C 1.852 178.510 176.600 0.096 0.000 1.049 153 K CA 1.580 57.900 56.287 0.056 0.000 0.933 153 K CB -0.025 32.512 32.500 0.060 0.000 0.717 153 K HN 0.199 nan 8.250 nan 0.000 0.442 154 E N 0.978 121.210 120.200 0.053 0.000 2.077 154 E HA -0.119 4.232 4.350 0.000 0.000 0.193 154 E C 1.803 178.425 176.600 0.037 0.000 0.989 154 E CA 1.621 58.052 56.400 0.051 0.000 0.800 154 E CB -0.028 29.691 29.700 0.032 0.000 0.746 154 E HN 0.089 nan 8.360 nan 0.000 0.452 155 S N 0.036 115.739 115.700 0.006 0.000 2.356 155 S HA -0.119 4.352 4.470 0.000 0.000 0.223 155 S C 2.006 176.601 174.600 -0.008 0.000 1.032 155 S CA 1.300 59.489 58.200 -0.019 0.000 1.005 155 S CB -0.341 62.817 63.200 -0.070 0.000 0.867 155 S HN 0.298 nan 8.310 nan 0.000 0.449 156 I N 1.526 122.109 120.570 0.021 0.000 2.226 156 I HA -0.230 3.940 4.170 0.000 0.000 0.245 156 I C 2.503 178.638 176.117 0.030 0.000 1.100 156 I CA 1.325 62.652 61.300 0.045 0.000 1.374 156 I CB -0.357 37.744 38.000 0.168 0.000 1.057 156 I HN 0.236 nan 8.210 nan 0.000 0.413 157 K N 1.773 122.243 120.400 0.117 0.000 2.044 157 K HA -0.248 4.072 4.320 0.000 0.000 0.210 157 K C 1.838 178.455 176.600 0.030 0.000 1.049 157 K CA 1.945 58.314 56.287 0.137 0.000 0.927 157 K CB -0.222 32.374 32.500 0.161 0.000 0.713 157 K HN 0.347 nan 8.250 nan 0.000 0.443 158 E N -0.106 120.106 120.200 0.020 0.000 2.106 158 E HA -0.159 4.191 4.350 0.000 0.000 0.192 158 E C 1.973 178.559 176.600 -0.023 0.000 0.984 158 E CA 1.061 57.464 56.400 0.005 0.000 0.806 158 E CB -0.198 29.507 29.700 0.009 0.000 0.750 158 E HN 0.237 nan 8.360 nan 0.000 0.458 159 L N 0.742 121.935 121.223 -0.049 0.000 1.994 159 L HA -0.175 4.165 4.340 0.000 0.000 0.208 159 L C 2.229 179.031 176.870 -0.113 0.000 1.071 159 L CA 1.520 56.314 54.840 -0.076 0.000 0.745 159 L CB -0.397 41.612 42.059 -0.084 0.000 0.892 159 L HN -0.047 nan 8.230 nan 0.000 0.431 160 V N -0.312 119.482 119.914 -0.200 0.000 2.407 160 V HA -0.257 3.863 4.120 0.000 0.000 0.248 160 V C 2.506 178.501 176.094 -0.165 0.000 1.055 160 V CA 1.940 64.060 62.300 -0.299 0.000 1.049 160 V CB -0.687 30.685 31.823 -0.751 0.000 0.662 160 V HN 0.504 nan 8.190 nan 0.000 0.455 161 E N -0.139 120.003 120.200 -0.095 0.000 2.106 161 E HA -0.260 4.090 4.350 0.000 0.000 0.192 161 E C 2.264 178.883 176.600 0.032 0.000 0.984 161 E CA 1.323 57.716 56.400 -0.012 0.000 0.806 161 E CB -0.058 29.654 29.700 0.020 0.000 0.750 161 E HN 0.723 nan 8.360 nan 0.000 0.458 162 E N 0.809 121.034 120.200 0.042 0.000 2.106 162 E HA -0.199 4.151 4.350 0.000 0.000 0.192 162 E C 2.152 178.872 176.600 0.199 0.000 0.984 162 E CA 0.497 56.977 56.400 0.134 0.000 0.806 162 E CB 0.040 29.803 29.700 0.106 0.000 0.750 162 E HN 0.094 nan 8.360 nan 0.000 0.458 163 L N 0.748 122.005 121.223 0.057 0.000 2.017 163 L HA -0.148 4.192 4.340 0.000 0.000 0.208 163 L C 2.261 179.192 176.870 0.102 0.000 1.073 163 L CA 2.008 56.873 54.840 0.041 0.000 0.745 163 L CB -0.619 41.413 42.059 -0.045 0.000 0.894 163 L HN 0.028 nan 8.230 nan 0.000 0.432 164 S N -0.494 115.239 115.700 0.055 0.000 2.383 164 S HA -0.263 4.207 4.470 0.000 0.000 0.229 164 S C 1.937 176.583 174.600 0.075 0.000 1.030 164 S CA 1.808 60.039 58.200 0.052 0.000 1.002 164 S CB -0.528 62.689 63.200 0.028 0.000 0.829 164 S HN 0.633 nan 8.310 nan 0.000 0.467 165 M N 0.331 119.990 119.600 0.098 0.000 2.086 165 M HA -0.114 4.366 4.480 0.000 0.000 0.261 165 M C 1.506 177.816 176.300 0.017 0.000 1.067 165 M CA 1.752 57.080 55.300 0.045 0.000 1.116 165 M CB -0.282 32.337 32.600 0.032 0.000 1.348 165 M HN 0.241 nan 8.290 nan 0.000 0.407 166 F N 0.663 120.609 119.950 -0.005 0.000 2.234 166 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 166 F C 2.621 178.422 175.800 0.003 0.000 1.087 166 F CA 1.360 59.361 58.000 0.001 0.000 1.340 166 F CB -0.816 38.188 39.000 0.007 0.000 1.031 166 F HN 0.280 nan 8.300 nan 0.000 0.500 167 A N -0.375 122.548 122.820 0.172 0.000 1.930 167 A HA -0.171 4.149 4.320 0.000 0.000 0.217 167 A C 2.125 179.737 177.584 0.047 0.000 1.175 167 A CA 1.461 53.556 52.037 0.095 0.000 0.627 167 A CB -0.483 18.559 19.000 0.070 0.000 0.815 167 A HN 0.213 nan 8.150 nan 0.000 0.443 168 K N 0.081 120.498 120.400 0.028 0.000 2.211 168 K HA 0.173 4.493 4.320 0.000 0.000 0.203 168 K C 1.135 177.721 176.600 -0.022 0.000 1.050 168 K CA 0.730 57.017 56.287 -0.000 0.000 0.945 168 K CB -0.357 32.139 32.500 -0.008 0.000 0.732 168 K HN 0.532 nan 8.250 nan 0.000 0.451 169 A N 0.000 122.796 122.820 -0.039 0.000 2.254 169 A HA 0.000 4.320 4.320 0.000 0.000 0.244 169 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 169 A CB 0.000 18.914 19.000 -0.143 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486