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 1ba7_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFVLDNEGNP LENGGTYYIL SDITAFGGIR AAPTGNERcP LTVVQSRNEL DATA SEQUENCE DKGIGTIISS PYRIRFIAEG HPLSLKFDSF AVIMLcVGIP TEWSVVEDLP DATA SEQUENCE EGPAVKIGEN KDAMDGWFRL ERVXXXXXNN YKLVFcPQXX XXXXcGDIGI DATA SEQUENCE SIDHDDGTRR LVVSKNKPLV VQFQKL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.156 176.300 -0.240 0.000 2.045 1 D CA 0.000 53.848 54.000 -0.253 0.000 0.868 1 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 2 F N 0.116 120.042 119.950 -0.039 0.000 2.418 2 F HA 0.516 5.043 4.527 -0.000 0.000 0.341 2 F C 1.189 176.952 175.800 -0.062 0.000 1.120 2 F CA -0.814 57.145 58.000 -0.069 0.000 1.232 2 F CB 1.633 40.584 39.000 -0.082 0.000 1.175 2 F HN 0.369 nan 8.300 nan 0.000 0.569 3 V N 4.343 124.280 119.914 0.038 0.000 2.583 3 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 3 V C 0.153 176.162 176.094 -0.142 0.000 1.051 3 V CA -0.557 61.590 62.300 -0.256 0.000 1.010 3 V CB 1.043 32.497 31.823 -0.614 0.000 0.988 3 V HN 0.461 nan 8.190 nan 0.000 0.478 4 L N 3.815 125.040 121.223 0.003 0.000 2.342 4 L HA 0.586 4.925 4.340 -0.000 0.000 0.271 4 L C -0.239 176.703 176.870 0.120 0.000 1.008 4 L CA -0.971 53.907 54.840 0.063 0.000 0.818 4 L CB 1.952 44.099 42.059 0.147 0.000 1.296 4 L HN 0.742 nan 8.230 nan 0.000 0.427 5 D N -0.631 119.826 120.400 0.095 0.000 2.478 5 D HA 0.024 4.664 4.640 -0.000 0.000 0.269 5 D C 0.524 176.942 176.300 0.198 0.000 1.232 5 D CA -0.700 53.418 54.000 0.197 0.000 1.059 5 D CB 0.242 41.193 40.800 0.251 0.000 1.104 5 D HN 0.626 nan 8.370 nan 0.000 0.566 6 N N -1.265 117.557 118.700 0.202 0.000 2.501 6 N HA -0.099 4.641 4.740 -0.000 0.000 0.195 6 N C 0.288 175.866 175.510 0.114 0.000 1.213 6 N CA 0.046 53.184 53.050 0.146 0.000 0.864 6 N CB -0.073 38.491 38.487 0.129 0.000 0.999 6 N HN 0.441 nan 8.380 nan 0.000 0.454 7 E N -0.453 119.816 120.200 0.115 0.000 2.526 7 E HA 0.129 4.479 4.350 -0.000 0.000 0.208 7 E C 0.628 177.268 176.600 0.066 0.000 0.997 7 E CA -0.007 56.444 56.400 0.084 0.000 0.961 7 E CB 0.677 30.430 29.700 0.087 0.000 1.030 7 E HN 0.513 nan 8.360 nan 0.000 0.483 8 G N 1.814 110.659 108.800 0.074 0.000 2.143 8 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 8 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 8 G C -0.228 174.684 174.900 0.021 0.000 0.981 8 G CA 0.100 45.232 45.100 0.053 0.000 0.665 8 G HN 0.292 nan 8.290 nan 0.000 0.528 9 N N 1.362 120.074 118.700 0.020 0.000 2.456 9 N HA 0.569 5.309 4.740 -0.000 0.000 0.296 9 N C -2.828 172.634 175.510 -0.080 0.000 1.102 9 N CA -1.859 51.166 53.050 -0.041 0.000 0.924 9 N CB 1.728 40.213 38.487 -0.002 0.000 1.186 9 N HN 0.026 nan 8.380 nan 0.000 0.492 10 P HA 0.053 nan 4.420 nan 0.000 0.271 10 P C -0.616 176.605 177.300 -0.132 0.000 1.216 10 P CA -0.362 62.561 63.100 -0.294 0.000 0.776 10 P CB 0.568 31.770 31.700 -0.831 0.000 0.881 11 L N 2.860 123.983 121.223 -0.167 0.000 2.455 11 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 11 L C 0.928 177.834 176.870 0.060 0.000 1.174 11 L CA 0.817 55.508 54.840 -0.248 0.000 0.869 11 L CB -0.488 41.199 42.059 -0.621 0.000 1.130 11 L HN 0.364 nan 8.230 nan 0.000 0.474 12 E N 2.435 122.763 120.200 0.213 0.000 2.200 12 E HA 0.109 4.459 4.350 -0.000 0.000 0.283 12 E C -0.262 176.375 176.600 0.062 0.000 1.015 12 E CA -0.622 55.880 56.400 0.170 0.000 0.819 12 E CB 0.648 30.447 29.700 0.164 0.000 1.081 12 E HN 0.350 nan 8.360 nan 0.000 0.397 13 N N 2.411 121.089 118.700 -0.036 0.000 2.418 13 N HA -0.042 4.698 4.740 -0.000 0.000 0.277 13 N C 0.538 176.022 175.510 -0.044 0.000 1.317 13 N CA 1.376 54.394 53.050 -0.053 0.000 0.922 13 N CB 0.291 38.727 38.487 -0.085 0.000 1.194 13 N HN 0.777 nan 8.380 nan 0.000 0.485 14 G N 1.598 110.384 108.800 -0.023 0.000 2.179 14 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 14 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 14 G C 0.491 175.383 174.900 -0.014 0.000 0.990 14 G CA 0.020 45.106 45.100 -0.024 0.000 0.646 14 G HN 0.886 nan 8.290 nan 0.000 0.517 15 G N -0.489 108.333 108.800 0.037 0.000 2.572 15 G HA2 0.540 4.500 3.960 -0.000 0.000 0.261 15 G HA3 0.540 4.500 3.960 -0.000 0.000 0.261 15 G C -0.070 174.767 174.900 -0.105 0.000 1.197 15 G CA 0.661 45.739 45.100 -0.037 0.000 0.870 15 G HN 0.565 nan 8.290 nan 0.000 0.548 16 T N 0.775 115.122 114.554 -0.346 0.000 2.771 16 T HA 0.520 4.870 4.350 -0.000 0.000 0.281 16 T C -1.182 173.155 174.700 -0.606 0.000 0.982 16 T CA 0.177 62.094 62.100 -0.305 0.000 0.978 16 T CB 0.621 69.349 68.868 -0.234 0.000 0.930 16 T HN 0.355 nan 8.240 nan 0.000 0.447 17 Y N 0.659 120.891 120.300 -0.113 0.000 2.576 17 Y HA 0.544 5.094 4.550 0.000 0.000 0.346 17 Y C -0.704 175.171 175.900 -0.041 0.000 1.018 17 Y CA -1.434 56.642 58.100 -0.039 0.000 1.050 17 Y CB 1.352 39.892 38.460 0.133 0.000 1.280 17 Y HN 0.515 nan 8.280 nan 0.000 0.474 18 Y N 1.707 122.205 120.300 0.330 0.000 2.323 18 Y HA 0.460 5.009 4.550 -0.000 0.000 0.331 18 Y C -0.073 175.970 175.900 0.238 0.000 1.092 18 Y CA -0.870 57.371 58.100 0.235 0.000 1.150 18 Y CB 0.858 39.410 38.460 0.153 0.000 1.200 18 Y HN 0.323 nan 8.280 nan 0.000 0.472 19 I N 5.824 126.598 120.570 0.340 0.000 2.282 19 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 19 I C -0.597 175.564 176.117 0.074 0.000 1.090 19 I CA -0.071 61.295 61.300 0.109 0.000 1.231 19 I CB -0.039 38.062 38.000 0.168 0.000 1.434 19 I HN 0.361 nan 8.210 nan 0.000 0.487 20 L N 4.140 125.366 121.223 0.005 0.000 2.399 20 L HA 0.400 4.739 4.340 -0.000 0.000 0.265 20 L C 0.719 177.588 176.870 -0.001 0.000 1.089 20 L CA -0.385 54.471 54.840 0.026 0.000 0.802 20 L CB 1.380 43.461 42.059 0.036 0.000 1.180 20 L HN 0.494 nan 8.230 nan 0.000 0.454 21 S N -0.464 115.267 115.700 0.051 0.000 2.586 21 S HA 0.059 4.529 4.470 -0.000 0.000 0.274 21 S C 0.556 175.196 174.600 0.067 0.000 1.281 21 S CA -0.536 57.713 58.200 0.083 0.000 1.035 21 S CB 1.328 64.645 63.200 0.196 0.000 0.962 21 S HN 0.733 nan 8.310 nan 0.000 0.512 22 D N 2.894 123.334 120.400 0.066 0.000 2.084 22 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 22 D C 0.815 177.145 176.300 0.049 0.000 0.990 22 D CA 0.975 55.003 54.000 0.046 0.000 0.826 22 D CB -0.226 40.600 40.800 0.043 0.000 0.971 22 D HN 0.408 nan 8.370 nan 0.000 0.453 23 I N 0.457 121.083 120.570 0.093 0.000 2.710 23 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 23 I C 1.841 177.928 176.117 -0.050 0.000 1.181 23 I CA 0.968 62.281 61.300 0.021 0.000 1.430 23 I CB 0.160 38.182 38.000 0.038 0.000 1.367 23 I HN 0.447 nan 8.210 nan 0.000 0.577 24 T N 4.657 119.152 114.554 -0.098 0.000 3.160 24 T HA 0.273 4.623 4.350 -0.000 0.000 0.257 24 T C 1.666 176.264 174.700 -0.170 0.000 1.147 24 T CA 1.096 63.138 62.100 -0.097 0.000 1.064 24 T CB -0.106 68.717 68.868 -0.075 0.000 0.949 24 T HN 1.036 nan 8.240 nan 0.000 0.526 25 A N 0.030 122.643 122.820 -0.345 0.000 1.975 25 A HA 0.535 4.855 4.320 -0.000 0.000 0.215 25 A C 0.388 177.670 177.584 -0.503 0.000 1.170 25 A CA 0.152 51.880 52.037 -0.514 0.000 0.656 25 A CB 0.026 18.544 19.000 -0.803 0.000 0.821 25 A HN 0.381 nan 8.150 nan 0.000 0.449 26 F N -1.293 118.651 119.950 -0.011 0.000 2.457 26 F HA 0.641 5.168 4.527 -0.000 0.000 0.330 26 F C 1.179 176.969 175.800 -0.016 0.000 1.069 26 F CA -0.763 57.230 58.000 -0.013 0.000 1.009 26 F CB 0.385 39.379 39.000 -0.010 0.000 1.276 26 F HN 0.103 nan 8.300 nan 0.000 0.492 27 G N -0.704 108.218 108.800 0.202 0.000 2.782 27 G HA2 0.551 4.511 3.960 -0.000 0.000 0.201 27 G HA3 0.551 4.511 3.960 -0.000 0.000 0.201 27 G C -0.131 174.823 174.900 0.089 0.000 1.374 27 G CA -0.432 44.724 45.100 0.093 0.000 1.039 27 G HN 0.876 nan 8.290 nan 0.000 0.576 28 G N -1.437 107.399 108.800 0.061 0.000 2.535 28 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 28 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 28 G C -0.268 174.688 174.900 0.094 0.000 1.237 28 G CA -0.624 44.532 45.100 0.093 0.000 0.986 28 G HN 0.366 nan 8.290 nan 0.000 0.494 29 I N 0.222 120.890 120.570 0.163 0.000 2.519 29 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 29 I C 0.775 176.993 176.117 0.168 0.000 1.047 29 I CA -0.056 61.353 61.300 0.182 0.000 1.381 29 I CB 0.918 39.119 38.000 0.336 0.000 1.417 29 I HN 0.820 nan 8.210 nan 0.000 0.540 30 R N 4.155 124.657 120.500 0.005 0.000 2.909 30 R HA 0.925 5.265 4.340 -0.000 0.000 0.262 30 R C -1.551 174.517 176.300 -0.387 0.000 1.095 30 R CA -1.046 54.835 56.100 -0.365 0.000 0.965 30 R CB 1.331 31.429 30.300 -0.338 0.000 1.300 30 R HN 0.481 nan 8.270 nan 0.000 0.442 31 A N 0.103 122.538 122.820 -0.641 0.000 2.356 31 A HA 0.928 5.248 4.320 -0.000 0.000 0.323 31 A C -1.059 176.389 177.584 -0.226 0.000 1.119 31 A CA -0.231 51.581 52.037 -0.376 0.000 0.790 31 A CB 1.753 20.480 19.000 -0.454 0.000 1.273 31 A HN 1.029 nan 8.150 nan 0.000 0.452 32 A N 1.560 124.312 122.820 -0.113 0.000 2.604 32 A HA 0.871 5.191 4.320 -0.000 0.000 0.295 32 A C -3.326 174.239 177.584 -0.032 0.000 1.067 32 A CA -1.447 50.552 52.037 -0.063 0.000 0.683 32 A CB 1.542 20.498 19.000 -0.072 0.000 1.281 32 A HN 0.506 nan 8.150 nan 0.000 0.407 33 P HA 0.484 nan 4.420 nan 0.000 0.292 33 P C -0.385 176.904 177.300 -0.018 0.000 1.287 33 P CA 0.053 63.148 63.100 -0.007 0.000 0.800 33 P CB 1.394 33.096 31.700 0.005 0.000 0.945 34 T N -0.756 113.786 114.554 -0.021 0.000 2.916 34 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 34 T C 0.529 175.218 174.700 -0.019 0.000 1.055 34 T CA 0.040 62.124 62.100 -0.026 0.000 1.009 34 T CB 1.490 70.335 68.868 -0.038 0.000 1.118 34 T HN 0.667 nan 8.240 nan 0.000 0.497 35 G N 1.622 110.411 108.800 -0.018 0.000 2.583 35 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.292 35 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.292 35 G C 0.952 175.847 174.900 -0.009 0.000 1.203 35 G CA 0.940 46.032 45.100 -0.013 0.000 0.987 35 G HN 1.839 nan 8.290 nan 0.000 0.554 36 N N 0.946 119.641 118.700 -0.007 0.000 2.398 36 N HA 0.354 5.094 4.740 -0.000 0.000 0.188 36 N C 0.858 176.366 175.510 -0.003 0.000 1.122 36 N CA 1.590 54.637 53.050 -0.005 0.000 0.866 36 N CB -0.162 38.323 38.487 -0.004 0.000 0.970 36 N HN 0.864 nan 8.380 nan 0.000 0.462 37 E N -0.216 119.981 120.200 -0.004 0.000 2.417 37 E HA 0.073 4.423 4.350 -0.000 0.000 0.261 37 E C 0.954 177.556 176.600 0.004 0.000 1.000 37 E CA -0.214 56.186 56.400 0.000 0.000 0.919 37 E CB 1.104 30.803 29.700 -0.001 0.000 0.955 37 E HN 0.359 nan 8.360 nan 0.000 0.455 38 R N 2.563 123.067 120.500 0.007 0.000 2.156 38 R HA 0.091 4.431 4.340 -0.000 0.000 0.207 38 R C -0.245 176.064 176.300 0.015 0.000 1.040 38 R CA 0.644 56.749 56.100 0.008 0.000 1.013 38 R CB 0.086 30.390 30.300 0.006 0.000 0.931 38 R HN 0.512 nan 8.270 nan 0.000 0.465 39 c N 1.631 120.244 118.600 0.022 0.000 2.365 39 c HA 0.523 5.093 4.570 -0.000 0.000 0.349 39 c C -2.356 171.765 174.090 0.053 0.000 1.191 39 c CA -1.675 54.677 56.329 0.038 0.000 2.114 39 c CB 1.752 44.285 42.510 0.038 0.000 2.367 39 c HN 0.317 nan 8.230 nan 0.000 0.530 40 P HA 0.178 nan 4.420 nan 0.000 0.256 40 P C 0.171 177.529 177.300 0.096 0.000 1.688 40 P CA 0.558 63.709 63.100 0.085 0.000 1.162 40 P CB -0.279 31.503 31.700 0.136 0.000 1.870 41 L N 0.099 121.352 121.223 0.051 0.000 2.554 41 L HA 0.128 4.468 4.340 -0.000 0.000 0.225 41 L C 0.673 177.541 176.870 -0.004 0.000 1.104 41 L CA 0.477 55.344 54.840 0.045 0.000 0.866 41 L CB -0.210 41.867 42.059 0.029 0.000 1.047 41 L HN 0.111 nan 8.230 nan 0.000 0.468 42 T N 1.245 115.780 114.554 -0.032 0.000 2.771 42 T HA 0.328 4.678 4.350 -0.000 0.000 0.291 42 T C 0.101 174.732 174.700 -0.115 0.000 0.954 42 T CA -0.231 61.823 62.100 -0.077 0.000 1.045 42 T CB 2.216 71.042 68.868 -0.071 0.000 0.917 42 T HN -0.239 nan 8.240 nan 0.000 0.484 43 V N 5.413 125.212 119.914 -0.192 0.000 2.455 43 V HA 0.423 4.543 4.120 -0.000 0.000 0.273 43 V C 0.470 176.434 176.094 -0.216 0.000 1.045 43 V CA -0.306 61.833 62.300 -0.270 0.000 0.976 43 V CB 0.487 31.921 31.823 -0.648 0.000 0.993 43 V HN 0.780 nan 8.190 nan 0.000 0.475 44 V N 2.689 122.508 119.914 -0.158 0.000 3.102 44 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 44 V C -0.634 175.399 176.094 -0.102 0.000 1.135 44 V CA -0.988 61.233 62.300 -0.132 0.000 1.022 44 V CB 1.965 33.719 31.823 -0.115 0.000 1.056 44 V HN 0.793 nan 8.190 nan 0.000 0.436 45 Q N 1.399 121.133 119.800 -0.109 0.000 2.303 45 Q HA 0.469 4.809 4.340 -0.000 0.000 0.257 45 Q C -0.016 175.944 176.000 -0.067 0.000 0.941 45 Q CA -0.233 55.517 55.803 -0.087 0.000 0.931 45 Q CB 1.595 30.241 28.738 -0.154 0.000 1.215 45 Q HN 1.046 nan 8.270 nan 0.000 0.437 46 S N 2.671 118.361 115.700 -0.016 0.000 2.560 46 S HA 0.059 4.529 4.470 -0.000 0.000 0.284 46 S C 0.846 175.489 174.600 0.073 0.000 1.327 46 S CA 0.098 58.304 58.200 0.010 0.000 1.055 46 S CB 0.534 63.743 63.200 0.014 0.000 0.868 46 S HN 0.767 nan 8.310 nan 0.000 0.506 47 R N 2.004 122.548 120.500 0.074 0.000 2.276 47 R HA 0.142 4.482 4.340 -0.000 0.000 0.196 47 R C 0.106 176.477 176.300 0.119 0.000 0.961 47 R CA 0.113 56.303 56.100 0.149 0.000 1.024 47 R CB 0.063 30.419 30.300 0.094 0.000 0.940 47 R HN 0.486 nan 8.270 nan 0.000 0.480 48 N N 1.411 120.150 118.700 0.065 0.000 2.406 48 N HA -0.052 4.688 4.740 -0.000 0.000 0.251 48 N C 0.526 176.051 175.510 0.025 0.000 1.069 48 N CA -0.098 52.970 53.050 0.030 0.000 0.947 48 N CB 1.076 39.569 38.487 0.009 0.000 1.111 48 N HN 0.218 nan 8.380 nan 0.000 0.497 49 E N 3.316 123.518 120.200 0.005 0.000 2.267 49 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 49 E C 0.624 177.212 176.600 -0.020 0.000 0.998 49 E CA 0.914 57.306 56.400 -0.012 0.000 0.830 49 E CB -0.020 29.651 29.700 -0.049 0.000 0.751 49 E HN 0.399 nan 8.360 nan 0.000 0.491 50 L N 1.179 122.388 121.223 -0.024 0.000 2.509 50 L HA 0.142 4.482 4.340 -0.000 0.000 0.222 50 L C 0.452 177.292 176.870 -0.050 0.000 1.123 50 L CA 0.660 55.478 54.840 -0.037 0.000 0.856 50 L CB -0.875 41.165 42.059 -0.031 0.000 0.985 50 L HN 0.167 nan 8.230 nan 0.000 0.456 51 D N 0.160 120.538 120.400 -0.037 0.000 2.339 51 D HA 0.073 4.713 4.640 -0.000 0.000 0.241 51 D C 1.017 177.280 176.300 -0.062 0.000 1.183 51 D CA 0.160 54.133 54.000 -0.046 0.000 0.859 51 D CB 1.155 41.942 40.800 -0.022 0.000 1.067 51 D HN -0.096 nan 8.370 nan 0.000 0.484 52 K N 1.962 122.278 120.400 -0.139 0.000 2.366 52 K HA 0.257 4.577 4.320 -0.000 0.000 0.198 52 K C 1.123 177.712 176.600 -0.017 0.000 1.044 52 K CA 0.472 56.627 56.287 -0.220 0.000 0.973 52 K CB 0.072 32.137 32.500 -0.725 0.000 0.767 52 K HN 0.719 nan 8.250 nan 0.000 0.475 53 G N 0.873 109.686 108.800 0.022 0.000 2.615 53 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.218 53 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.218 53 G C -0.547 174.455 174.900 0.170 0.000 1.339 53 G CA -0.639 44.510 45.100 0.081 0.000 0.884 53 G HN 0.099 nan 8.290 nan 0.000 0.559 54 I N 1.841 122.456 120.570 0.074 0.000 2.396 54 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 54 I C 1.479 177.752 176.117 0.259 0.000 0.999 54 I CA -0.070 61.260 61.300 0.049 0.000 1.310 54 I CB 1.374 39.083 38.000 -0.485 0.000 1.404 54 I HN 0.865 nan 8.210 nan 0.000 0.496 55 G N 3.910 112.791 108.800 0.135 0.000 2.340 55 G HA2 0.257 4.217 3.960 -0.000 0.000 0.245 55 G HA3 0.257 4.217 3.960 -0.000 0.000 0.245 55 G C -0.219 174.779 174.900 0.164 0.000 1.294 55 G CA -0.074 44.984 45.100 -0.070 0.000 0.896 55 G HN 0.576 nan 8.290 nan 0.000 0.522 56 T N 3.139 117.777 114.554 0.141 0.000 2.779 56 T HA 0.366 4.716 4.350 -0.000 0.000 0.280 56 T C 0.516 175.217 174.700 0.001 0.000 0.987 56 T CA -0.176 61.989 62.100 0.108 0.000 0.966 56 T CB 1.131 70.016 68.868 0.030 0.000 0.933 56 T HN 0.351 nan 8.240 nan 0.000 0.442 57 I N 4.202 124.749 120.570 -0.037 0.000 2.396 57 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 57 I C -0.075 175.974 176.117 -0.113 0.000 1.056 57 I CA -0.252 61.020 61.300 -0.047 0.000 1.365 57 I CB 0.460 38.445 38.000 -0.025 0.000 1.407 57 I HN 0.448 nan 8.210 nan 0.000 0.509 58 I N 6.696 127.221 120.570 -0.075 0.000 2.355 58 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 58 I C -0.120 175.937 176.117 -0.100 0.000 0.999 58 I CA -0.066 61.145 61.300 -0.149 0.000 1.163 58 I CB 1.243 39.105 38.000 -0.229 0.000 1.316 58 I HN 0.584 nan 8.210 nan 0.000 0.454 59 S N 3.347 118.991 115.700 -0.092 0.000 2.595 59 S HA 0.699 5.168 4.470 -0.000 0.000 0.281 59 S C -0.723 173.825 174.600 -0.086 0.000 1.117 59 S CA -0.854 57.304 58.200 -0.070 0.000 0.873 59 S CB 2.149 65.326 63.200 -0.040 0.000 1.108 59 S HN 0.501 nan 8.310 nan 0.000 0.477 60 S N 0.986 116.607 115.700 -0.131 0.000 2.526 60 S HA 0.622 5.092 4.470 -0.000 0.000 0.293 60 S C -2.114 172.330 174.600 -0.259 0.000 1.092 60 S CA -1.930 56.106 58.200 -0.273 0.000 0.980 60 S CB 1.416 64.422 63.200 -0.324 0.000 1.048 60 S HN 0.575 nan 8.310 nan 0.000 0.483 61 P HA -0.030 nan 4.420 nan 0.000 0.223 61 P C -0.060 177.203 177.300 -0.063 0.000 1.151 61 P CA 0.582 63.562 63.100 -0.199 0.000 0.787 61 P CB -0.155 31.389 31.700 -0.260 0.000 0.788 62 Y N 1.153 121.287 120.300 -0.278 0.000 2.597 62 Y HA 0.056 4.606 4.550 -0.000 0.000 0.336 62 Y C 1.715 177.502 175.900 -0.190 0.000 1.216 62 Y CA -0.927 57.016 58.100 -0.263 0.000 1.463 62 Y CB -0.063 38.148 38.460 -0.415 0.000 1.303 62 Y HN -0.145 nan 8.280 nan 0.000 0.576 63 R N 4.621 125.127 120.500 0.010 0.000 4.576 63 R HA 0.182 4.522 4.340 -0.000 0.000 0.185 63 R C -0.820 175.454 176.300 -0.043 0.000 1.837 63 R CA -0.051 56.030 56.100 -0.032 0.000 1.520 63 R CB -1.448 28.827 30.300 -0.042 0.000 1.403 63 R HN 0.524 nan 8.270 nan 0.000 0.831 64 I N -3.420 117.128 120.570 -0.037 0.000 2.846 64 I HA 0.439 4.609 4.170 -0.000 0.000 0.307 64 I C 1.294 177.342 176.117 -0.115 0.000 1.053 64 I CA -1.264 60.018 61.300 -0.031 0.000 1.050 64 I CB 1.789 39.834 38.000 0.075 0.000 1.239 64 I HN -0.092 nan 8.210 nan 0.000 0.439 65 R N 1.602 121.955 120.500 -0.245 0.000 2.156 65 R HA 0.346 4.686 4.340 -0.000 0.000 0.207 65 R C -0.519 175.374 176.300 -0.679 0.000 1.040 65 R CA 0.744 56.518 56.100 -0.544 0.000 1.013 65 R CB 0.191 29.983 30.300 -0.848 0.000 0.931 65 R HN 0.539 nan 8.270 nan 0.000 0.465 66 F N 0.719 120.633 119.950 -0.060 0.000 2.482 66 F HA 0.430 4.956 4.527 -0.000 0.000 0.331 66 F C -0.134 175.713 175.800 0.077 0.000 1.115 66 F CA -1.473 56.442 58.000 -0.140 0.000 0.955 66 F CB 1.282 39.928 39.000 -0.590 0.000 1.136 66 F HN -0.187 nan 8.300 nan 0.000 0.452 67 I N 3.111 123.806 120.570 0.209 0.000 2.556 67 I HA 0.413 4.583 4.170 -0.000 0.000 0.284 67 I C 0.348 176.570 176.117 0.175 0.000 1.114 67 I CA 0.166 61.575 61.300 0.182 0.000 1.418 67 I CB 0.550 38.518 38.000 -0.052 0.000 1.394 67 I HN 0.743 nan 8.210 nan 0.000 0.552 68 A N 5.758 128.567 122.820 -0.018 0.000 2.386 68 A HA 0.548 4.868 4.320 -0.000 0.000 0.308 68 A C -0.499 176.891 177.584 -0.324 0.000 1.128 68 A CA -0.769 51.121 52.037 -0.244 0.000 0.789 68 A CB 0.759 19.457 19.000 -0.504 0.000 1.325 68 A HN 0.698 nan 8.150 nan 0.000 0.437 69 E N -0.175 119.910 120.200 -0.191 0.000 2.442 69 E HA 0.334 4.684 4.350 -0.000 0.000 0.262 69 E C 1.097 177.625 176.600 -0.120 0.000 1.004 69 E CA 1.056 57.404 56.400 -0.087 0.000 0.928 69 E CB 0.273 29.973 29.700 -0.000 0.000 0.937 69 E HN 1.471 nan 8.360 nan 0.000 0.446 70 G N 2.041 110.824 108.800 -0.028 0.000 2.267 70 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 70 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 70 G C 0.069 175.009 174.900 0.067 0.000 0.998 70 G CA 0.163 45.270 45.100 0.012 0.000 0.620 70 G HN 0.613 nan 8.290 nan 0.000 0.529 71 H N 2.682 121.722 119.070 -0.050 0.000 2.848 71 H HA 0.374 4.930 4.556 -0.000 0.000 0.341 71 H C -1.854 173.302 175.328 -0.287 0.000 1.060 71 H CA -1.048 54.905 56.048 -0.158 0.000 1.444 71 H CB 0.852 30.540 29.762 -0.124 0.000 1.446 71 H HN 0.244 nan 8.280 nan 0.000 0.583 72 P HA 0.106 nan 4.420 nan 0.000 0.271 72 P C -0.565 176.477 177.300 -0.429 0.000 1.216 72 P CA 0.048 62.809 63.100 -0.565 0.000 0.771 72 P CB 0.914 31.819 31.700 -1.324 0.000 0.864 73 L N 1.531 122.760 121.223 0.010 0.000 2.333 73 L HA 0.648 4.988 4.340 -0.000 0.000 0.263 73 L C 0.433 177.560 176.870 0.428 0.000 1.014 73 L CA -0.854 54.057 54.840 0.118 0.000 0.820 73 L CB 2.123 44.217 42.059 0.057 0.000 1.352 73 L HN 0.330 nan 8.230 nan 0.000 0.421 74 S N 1.795 117.641 115.700 0.243 0.000 2.532 74 S HA 0.701 5.171 4.470 -0.000 0.000 0.299 74 S C -1.198 173.358 174.600 -0.073 0.000 1.105 74 S CA -0.665 57.673 58.200 0.231 0.000 1.018 74 S CB 1.133 64.488 63.200 0.258 0.000 1.021 74 S HN 0.425 nan 8.310 nan 0.000 0.483 75 L N 3.968 125.027 121.223 -0.274 0.000 2.322 75 L HA 0.645 4.984 4.340 -0.000 0.000 0.281 75 L C -0.140 176.356 176.870 -0.623 0.000 1.014 75 L CA -0.382 53.989 54.840 -0.781 0.000 0.815 75 L CB 1.601 42.590 42.059 -1.784 0.000 1.247 75 L HN 0.870 nan 8.230 nan 0.000 0.421 76 K N 3.046 123.165 120.400 -0.469 0.000 2.535 76 K HA 0.422 4.742 4.320 -0.000 0.000 0.250 76 K C -1.228 175.365 176.600 -0.011 0.000 0.948 76 K CA -0.580 55.622 56.287 -0.140 0.000 0.796 76 K CB 1.650 34.137 32.500 -0.022 0.000 1.216 76 K HN 0.105 nan 8.250 nan 0.000 0.432 77 F N 2.092 122.194 119.950 0.255 0.000 2.459 77 F HA 0.085 4.612 4.527 0.000 0.000 0.346 77 F C 1.264 177.193 175.800 0.216 0.000 1.128 77 F CA 0.056 58.213 58.000 0.261 0.000 1.268 77 F CB 0.513 39.701 39.000 0.313 0.000 1.161 77 F HN 0.619 nan 8.300 nan 0.000 0.583 78 D N 0.421 121.072 120.400 0.419 0.000 2.414 78 D HA 0.154 4.794 4.640 -0.000 0.000 0.251 78 D C -0.473 176.030 176.300 0.338 0.000 1.252 78 D CA -0.229 53.925 54.000 0.257 0.000 0.999 78 D CB 0.812 41.700 40.800 0.148 0.000 1.093 78 D HN 0.401 nan 8.370 nan 0.000 0.515 79 S N 0.073 115.894 115.700 0.202 0.000 2.560 79 S HA 0.384 4.854 4.470 -0.000 0.000 0.284 79 S C -0.208 174.524 174.600 0.219 0.000 1.327 79 S CA -0.107 58.173 58.200 0.134 0.000 1.055 79 S CB -0.245 62.978 63.200 0.038 0.000 0.868 79 S HN 0.382 nan 8.310 nan 0.000 0.506 80 F N -1.259 118.695 119.950 0.007 0.000 2.685 80 F HA 0.816 5.343 4.527 0.000 0.000 0.315 80 F C -0.491 175.297 175.800 -0.020 0.000 1.126 80 F CA -1.893 56.093 58.000 -0.023 0.000 0.950 80 F CB 0.658 39.607 39.000 -0.084 0.000 1.360 80 F HN 0.533 nan 8.300 nan 0.000 0.469 81 A N 1.626 124.506 122.820 0.100 0.000 2.451 81 A HA 0.619 4.939 4.320 -0.000 0.000 0.266 81 A C -0.332 177.237 177.584 -0.025 0.000 1.119 81 A CA 0.218 52.255 52.037 -0.000 0.000 0.786 81 A CB -0.403 18.626 19.000 0.049 0.000 1.061 81 A HN 1.794 nan 8.150 nan 0.000 0.503 82 V N 1.679 121.521 119.914 -0.120 0.000 3.078 82 V HA 0.746 4.866 4.120 -0.000 0.000 0.311 82 V C -0.009 176.050 176.094 -0.058 0.000 1.138 82 V CA -1.070 61.176 62.300 -0.091 0.000 1.007 82 V CB 1.309 33.015 31.823 -0.195 0.000 1.045 82 V HN 1.034 nan 8.190 nan 0.000 0.432 83 I N 1.132 121.685 120.570 -0.029 0.000 2.836 83 I HA 0.223 4.392 4.170 -0.000 0.000 0.285 83 I C 1.677 177.774 176.117 -0.032 0.000 1.174 83 I CA -0.561 60.726 61.300 -0.022 0.000 1.405 83 I CB 0.407 38.402 38.000 -0.009 0.000 1.385 83 I HN 0.625 nan 8.210 nan 0.000 0.594 84 M N 2.873 122.457 119.600 -0.026 0.000 2.108 84 M HA -0.215 4.265 4.480 -0.000 0.000 0.257 84 M C 1.993 178.278 176.300 -0.025 0.000 1.071 84 M CA 1.941 57.225 55.300 -0.027 0.000 1.093 84 M CB -1.380 31.209 32.600 -0.019 0.000 1.345 84 M HN 0.856 nan 8.290 nan 0.000 0.403 85 L N -0.013 121.199 121.223 -0.018 0.000 2.129 85 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 85 L C 1.996 178.856 176.870 -0.016 0.000 1.087 85 L CA 1.692 56.523 54.840 -0.014 0.000 0.757 85 L CB -0.296 41.758 42.059 -0.008 0.000 0.896 85 L HN 0.356 nan 8.230 nan 0.000 0.434 86 c N -1.435 117.151 118.600 -0.024 0.000 2.754 86 c HA 0.326 4.896 4.570 -0.000 0.000 0.276 86 c C 0.943 175.002 174.090 -0.052 0.000 1.264 86 c CA -1.087 55.225 56.329 -0.028 0.000 1.700 86 c CB -1.112 41.383 42.510 -0.024 0.000 1.885 86 c HN 0.122 nan 8.230 nan 0.000 0.607 87 V N 1.990 121.871 119.914 -0.054 0.000 2.585 87 V HA 0.412 4.532 4.120 -0.000 0.000 0.296 87 V C 1.414 177.481 176.094 -0.045 0.000 1.035 87 V CA 2.238 64.499 62.300 -0.065 0.000 1.084 87 V CB 0.440 32.231 31.823 -0.053 0.000 0.953 87 V HN 0.759 nan 8.190 nan 0.000 0.483 88 G N 4.185 112.956 108.800 -0.049 0.000 2.194 88 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 88 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 88 G C 0.196 175.092 174.900 -0.007 0.000 0.987 88 G CA 0.034 45.120 45.100 -0.024 0.000 0.635 88 G HN 1.061 nan 8.290 nan 0.000 0.520 89 I N -0.020 120.545 120.570 -0.007 0.000 2.836 89 I HA 0.586 4.756 4.170 -0.000 0.000 0.285 89 I C -1.739 174.411 176.117 0.054 0.000 1.174 89 I CA -1.991 59.324 61.300 0.025 0.000 1.405 89 I CB 0.144 38.166 38.000 0.037 0.000 1.385 89 I HN -0.080 nan 8.210 nan 0.000 0.594 90 P HA 0.144 nan 4.420 nan 0.000 0.271 90 P C 0.153 177.549 177.300 0.160 0.000 1.216 90 P CA -0.283 62.875 63.100 0.097 0.000 0.776 90 P CB 0.783 32.531 31.700 0.079 0.000 0.881 91 T N -2.292 112.386 114.554 0.207 0.000 3.174 91 T HA 0.194 4.544 4.350 -0.000 0.000 0.269 91 T C 0.295 175.177 174.700 0.303 0.000 1.017 91 T CA -0.413 61.891 62.100 0.340 0.000 0.899 91 T CB -0.418 68.728 68.868 0.462 0.000 1.077 91 T HN 0.385 nan 8.240 nan 0.000 0.552 92 E N 1.057 121.384 120.200 0.213 0.000 2.313 92 E HA 0.305 4.655 4.350 -0.000 0.000 0.276 92 E C -0.813 175.958 176.600 0.285 0.000 1.031 92 E CA -0.863 55.652 56.400 0.193 0.000 0.857 92 E CB 0.481 30.257 29.700 0.127 0.000 1.040 92 E HN 0.346 nan 8.360 nan 0.000 0.408 93 W N 2.835 124.086 121.300 -0.083 0.000 2.216 93 W HA 0.279 4.939 4.660 -0.000 0.000 0.326 93 W C -0.242 176.333 176.519 0.094 0.000 1.319 93 W CA -0.480 56.823 57.345 -0.070 0.000 1.213 93 W CB 0.775 30.083 29.460 -0.253 0.000 1.171 93 W HN 0.322 nan 8.180 nan 0.000 0.557 94 S N 0.732 116.573 115.700 0.235 0.000 2.569 94 S HA 0.644 5.114 4.470 -0.000 0.000 0.280 94 S C -1.143 173.417 174.600 -0.066 0.000 1.111 94 S CA -0.876 57.373 58.200 0.082 0.000 0.887 94 S CB 2.046 65.259 63.200 0.022 0.000 1.095 94 S HN 0.074 nan 8.310 nan 0.000 0.476 95 V N 2.369 122.090 119.914 -0.321 0.000 2.398 95 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 95 V C -0.561 175.388 176.094 -0.242 0.000 1.026 95 V CA -0.553 61.493 62.300 -0.423 0.000 0.868 95 V CB 1.528 32.736 31.823 -1.024 0.000 0.982 95 V HN 0.676 nan 8.190 nan 0.000 0.443 96 V N 3.788 123.614 119.914 -0.147 0.000 2.398 96 V HA 0.247 4.366 4.120 -0.000 0.000 0.286 96 V C 0.869 176.923 176.094 -0.067 0.000 1.026 96 V CA -0.052 62.196 62.300 -0.087 0.000 0.868 96 V CB 1.567 33.353 31.823 -0.061 0.000 0.982 96 V HN 0.962 nan 8.190 nan 0.000 0.443 97 E N 2.854 123.027 120.200 -0.045 0.000 1.977 97 E HA -0.115 4.235 4.350 -0.000 0.000 0.201 97 E C 1.236 177.824 176.600 -0.019 0.000 0.976 97 E CA 1.200 57.585 56.400 -0.025 0.000 0.868 97 E CB -0.433 29.260 29.700 -0.010 0.000 0.816 97 E HN 1.052 nan 8.360 nan 0.000 0.522 98 D N 0.842 121.233 120.400 -0.014 0.000 2.433 98 D HA 0.367 5.007 4.640 -0.000 0.000 0.274 98 D C 0.032 176.323 176.300 -0.015 0.000 1.344 98 D CA 0.726 54.719 54.000 -0.011 0.000 0.989 98 D CB -0.701 40.094 40.800 -0.008 0.000 1.116 98 D HN 0.239 nan 8.370 nan 0.000 0.533 99 L N 2.043 123.258 121.223 -0.014 0.000 2.643 99 L HA 0.297 4.637 4.340 -0.000 0.000 0.256 99 L C -1.613 175.250 176.870 -0.013 0.000 0.931 99 L CA -1.425 53.405 54.840 -0.017 0.000 0.895 99 L CB 2.773 44.818 42.059 -0.025 0.000 1.430 99 L HN 0.232 nan 8.230 nan 0.000 0.419 100 P HA -0.193 nan 4.420 nan 0.000 0.216 100 P C 0.808 178.103 177.300 -0.008 0.000 1.153 100 P CA 1.334 64.429 63.100 -0.008 0.000 0.858 100 P CB 0.130 31.825 31.700 -0.007 0.000 0.789 101 E N 0.207 120.398 120.200 -0.015 0.000 2.511 101 E HA 0.165 4.515 4.350 -0.000 0.000 0.196 101 E C 1.082 177.673 176.600 -0.015 0.000 1.066 101 E CA 0.796 57.186 56.400 -0.017 0.000 0.871 101 E CB -0.619 29.063 29.700 -0.029 0.000 0.863 101 E HN 0.277 nan 8.360 nan 0.000 0.520 102 G N 1.649 110.441 108.800 -0.013 0.000 2.566 102 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.599 102 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.599 102 G C -2.908 171.981 174.900 -0.018 0.000 1.292 102 G CA -0.667 44.428 45.100 -0.009 0.000 0.922 102 G HN 0.091 nan 8.290 nan 0.000 0.514 103 P HA 0.483 nan 4.420 nan 0.000 0.267 103 P C -0.012 177.256 177.300 -0.053 0.000 1.209 103 P CA 0.921 63.998 63.100 -0.038 0.000 0.763 103 P CB 1.016 32.698 31.700 -0.031 0.000 0.816 104 A N 3.585 126.363 122.820 -0.070 0.000 2.337 104 A HA 0.569 4.889 4.320 -0.000 0.000 0.331 104 A C -0.562 176.963 177.584 -0.099 0.000 1.137 104 A CA -0.712 51.279 52.037 -0.076 0.000 0.807 104 A CB 1.052 20.012 19.000 -0.068 0.000 1.250 104 A HN 0.323 nan 8.150 nan 0.000 0.468 105 V N 1.886 121.737 119.914 -0.105 0.000 2.432 105 V HA 0.425 4.545 4.120 -0.000 0.000 0.271 105 V C 0.207 176.198 176.094 -0.173 0.000 1.046 105 V CA 0.075 62.301 62.300 -0.124 0.000 0.945 105 V CB 0.610 32.336 31.823 -0.162 0.000 0.992 105 V HN 0.931 nan 8.190 nan 0.000 0.471 106 K N 3.538 123.859 120.400 -0.132 0.000 2.480 106 K HA 0.780 5.100 4.320 -0.000 0.000 0.258 106 K C -0.649 175.914 176.600 -0.063 0.000 0.990 106 K CA -0.599 55.626 56.287 -0.104 0.000 0.857 106 K CB 2.359 34.824 32.500 -0.057 0.000 1.384 106 K HN 0.650 nan 8.250 nan 0.000 0.446 107 I N -2.169 118.397 120.570 -0.008 0.000 3.617 107 I HA 0.901 5.071 4.170 -0.000 0.000 0.283 107 I C 0.446 176.614 176.117 0.085 0.000 1.160 107 I CA -0.601 60.746 61.300 0.079 0.000 1.084 107 I CB 1.345 39.456 38.000 0.186 0.000 1.365 107 I HN 0.682 nan 8.210 nan 0.000 0.494 108 G N 1.002 109.870 108.800 0.114 0.000 2.725 108 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 108 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 108 G C -0.794 174.140 174.900 0.056 0.000 1.357 108 G CA -0.357 44.792 45.100 0.082 0.000 0.866 108 G HN 0.949 nan 8.290 nan 0.000 0.548 109 E N 0.597 120.821 120.200 0.039 0.000 2.194 109 E HA 0.454 4.804 4.350 -0.000 0.000 0.284 109 E C -0.079 176.531 176.600 0.017 0.000 1.035 109 E CA -0.092 56.324 56.400 0.026 0.000 0.836 109 E CB 0.607 30.319 29.700 0.020 0.000 1.070 109 E HN 0.453 nan 8.360 nan 0.000 0.401 110 N N 1.279 119.985 118.700 0.011 0.000 2.310 110 N HA 0.205 4.945 4.740 -0.000 0.000 0.292 110 N C 0.405 175.913 175.510 -0.003 0.000 1.049 110 N CA -0.220 52.831 53.050 0.001 0.000 0.849 110 N CB 1.514 39.998 38.487 -0.005 0.000 1.532 110 N HN 0.367 nan 8.380 nan 0.000 0.479 111 K N 0.069 120.466 120.400 -0.005 0.000 2.128 111 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 111 K C 1.350 177.944 176.600 -0.010 0.000 1.050 111 K CA 1.579 57.863 56.287 -0.006 0.000 0.966 111 K CB -1.269 31.229 32.500 -0.004 0.000 0.759 111 K HN 0.711 nan 8.250 nan 0.000 0.454 112 D N 0.742 121.135 120.400 -0.012 0.000 2.348 112 D HA 0.513 5.153 4.640 -0.000 0.000 0.248 112 D C 0.736 177.023 176.300 -0.021 0.000 1.142 112 D CA 0.388 54.380 54.000 -0.014 0.000 0.904 112 D CB -0.834 39.958 40.800 -0.015 0.000 0.901 112 D HN 0.830 nan 8.370 nan 0.000 0.523 113 A N 0.021 122.827 122.820 -0.023 0.000 2.450 113 A HA 0.594 4.914 4.320 -0.000 0.000 0.255 113 A C 0.626 178.194 177.584 -0.025 0.000 1.096 113 A CA -0.254 51.763 52.037 -0.034 0.000 0.778 113 A CB 0.010 18.993 19.000 -0.028 0.000 1.031 113 A HN 0.527 nan 8.150 nan 0.000 0.494 114 M N 1.819 121.402 119.600 -0.029 0.000 2.241 114 M HA 0.134 4.614 4.480 -0.000 0.000 0.335 114 M C -0.296 176.045 176.300 0.069 0.000 1.122 114 M CA 0.081 55.402 55.300 0.035 0.000 1.164 114 M CB 0.465 33.126 32.600 0.100 0.000 1.459 114 M HN 0.603 nan 8.290 nan 0.000 0.461 115 D N 1.078 121.506 120.400 0.047 0.000 2.177 115 D HA 0.691 5.331 4.640 -0.000 0.000 0.247 115 D C -0.010 176.243 176.300 -0.079 0.000 1.063 115 D CA 0.412 54.386 54.000 -0.043 0.000 0.867 115 D CB 1.777 42.528 40.800 -0.083 0.000 1.168 115 D HN 0.787 nan 8.370 nan 0.000 0.445 116 G N 0.882 109.514 108.800 -0.281 0.000 2.333 116 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 116 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 116 G C -2.130 172.337 174.900 -0.722 0.000 1.286 116 G CA -0.931 43.826 45.100 -0.572 0.000 0.865 116 G HN 0.398 nan 8.290 nan 0.000 0.506 117 W N -1.211 119.787 121.300 -0.503 0.000 3.031 117 W HA 0.744 5.404 4.660 -0.000 0.000 0.337 117 W C -0.854 175.492 176.519 -0.288 0.000 1.187 117 W CA -0.886 56.323 57.345 -0.226 0.000 1.166 117 W CB 1.815 31.183 29.460 -0.154 0.000 1.437 117 W HN 0.405 nan 8.180 nan 0.000 0.551 118 F N 1.669 121.841 119.950 0.372 0.000 2.403 118 F HA 0.683 5.210 4.527 -0.000 0.000 0.326 118 F C 0.633 176.525 175.800 0.152 0.000 1.081 118 F CA -0.655 57.516 58.000 0.284 0.000 1.041 118 F CB 1.147 40.294 39.000 0.245 0.000 1.234 118 F HN -0.006 nan 8.300 nan 0.000 0.503 119 R N 1.713 122.401 120.500 0.313 0.000 2.774 119 R HA 0.665 5.005 4.340 -0.000 0.000 0.272 119 R C -1.817 174.585 176.300 0.170 0.000 1.000 119 R CA -1.104 55.096 56.100 0.166 0.000 0.906 119 R CB 2.392 32.752 30.300 0.100 0.000 1.227 119 R HN 0.523 nan 8.270 nan 0.000 0.468 120 L N 1.240 122.527 121.223 0.107 0.000 2.346 120 L HA 0.532 4.872 4.340 -0.000 0.000 0.274 120 L C -0.446 176.525 176.870 0.169 0.000 1.007 120 L CA -0.526 54.396 54.840 0.136 0.000 0.818 120 L CB 2.085 44.154 42.059 0.016 0.000 1.284 120 L HN 0.525 nan 8.230 nan 0.000 0.424 121 E N 1.007 121.365 120.200 0.263 0.000 2.292 121 E HA 0.269 4.619 4.350 -0.000 0.000 0.272 121 E C -1.155 175.610 176.600 0.274 0.000 0.881 121 E CA -0.841 55.696 56.400 0.229 0.000 0.754 121 E CB 2.924 32.704 29.700 0.133 0.000 1.201 121 E HN 0.239 nan 8.360 nan 0.000 0.425 122 R N 1.278 121.879 120.500 0.168 0.000 2.623 122 R HA 0.245 4.585 4.340 -0.000 0.000 0.271 122 R C -0.298 175.927 176.300 -0.125 0.000 1.043 122 R CA 0.076 56.079 56.100 -0.161 0.000 1.083 122 R CB 0.292 30.514 30.300 -0.131 0.000 0.974 122 R HN 0.371 nan 8.270 nan 0.000 0.436 130 N N 0.673 119.237 118.700 -0.227 0.000 2.417 130 N HA 0.591 5.331 4.740 -0.000 0.000 0.300 130 N C -1.422 173.800 175.510 -0.481 0.000 1.102 130 N CA -0.213 52.732 53.050 -0.175 0.000 0.886 130 N CB 1.368 39.795 38.487 -0.100 0.000 1.203 130 N HN 0.145 nan 8.380 nan 0.000 0.496 131 Y N -0.397 119.929 120.300 0.044 0.000 2.644 131 Y HA 0.418 4.968 4.550 -0.000 0.000 0.338 131 Y C -0.590 175.351 175.900 0.068 0.000 1.119 131 Y CA -1.094 57.057 58.100 0.085 0.000 1.060 131 Y CB 1.568 40.137 38.460 0.181 0.000 1.294 131 Y HN 0.372 nan 8.280 nan 0.000 0.472 132 K N 0.762 121.315 120.400 0.256 0.000 2.375 132 K HA 0.763 5.083 4.320 -0.000 0.000 0.249 132 K C -1.831 174.906 176.600 0.228 0.000 0.942 132 K CA -0.772 55.627 56.287 0.186 0.000 0.806 132 K CB 2.337 34.916 32.500 0.132 0.000 1.227 132 K HN 0.586 nan 8.250 nan 0.000 0.430 133 L N 2.066 123.424 121.223 0.225 0.000 2.357 133 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 133 L C -0.780 176.269 176.870 0.297 0.000 1.080 133 L CA -0.951 54.057 54.840 0.281 0.000 0.803 133 L CB 1.736 43.975 42.059 0.300 0.000 1.174 133 L HN 0.474 nan 8.230 nan 0.000 0.443 134 V N 2.701 122.822 119.914 0.346 0.000 2.925 134 V HA 0.438 4.558 4.120 -0.000 0.000 0.311 134 V C -1.277 175.027 176.094 0.350 0.000 1.104 134 V CA -0.612 61.860 62.300 0.286 0.000 0.954 134 V CB 2.426 34.357 31.823 0.180 0.000 1.022 134 V HN 0.452 nan 8.190 nan 0.000 0.427 135 F N 4.216 124.205 119.950 0.065 0.000 2.495 135 F HA 0.688 5.215 4.527 -0.000 0.000 0.327 135 F C -0.360 175.387 175.800 -0.089 0.000 1.103 135 F CA -0.836 57.073 58.000 -0.151 0.000 0.949 135 F CB 1.307 40.131 39.000 -0.293 0.000 1.142 135 F HN 0.455 nan 8.300 nan 0.000 0.457 136 c N 7.742 125.769 118.600 -0.955 0.000 2.321 136 c HA 0.501 5.071 4.570 -0.000 0.000 0.323 136 c C -2.303 171.262 174.090 -0.876 0.000 1.191 136 c CA -1.341 54.605 56.329 -0.639 0.000 1.455 136 c CB 0.637 42.983 42.510 -0.274 0.000 2.083 136 c HN 0.591 nan 8.230 nan 0.000 0.442 137 P HA 0.428 nan 4.420 nan 0.000 0.274 137 P C -0.004 177.175 177.300 -0.201 0.000 1.256 137 P CA 0.195 63.078 63.100 -0.362 0.000 0.795 137 P CB 0.536 32.187 31.700 -0.082 0.000 1.038 146 G N 1.359 110.214 108.800 0.091 0.000 2.416 146 G HA2 0.637 4.597 3.960 -0.000 0.000 0.329 146 G HA3 0.637 4.597 3.960 -0.000 0.000 0.329 146 G C -1.019 173.968 174.900 0.144 0.000 1.173 146 G CA -0.206 44.961 45.100 0.111 0.000 0.929 146 G HN 0.707 nan 8.290 nan 0.000 0.475 147 D N 0.823 121.294 120.400 0.119 0.000 2.414 147 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 147 D C 0.558 176.945 176.300 0.146 0.000 1.129 147 D CA 0.099 54.178 54.000 0.131 0.000 0.885 147 D CB 1.523 42.381 40.800 0.097 0.000 1.198 147 D HN -0.028 nan 8.370 nan 0.000 0.437 148 I N 2.014 122.694 120.570 0.183 0.000 2.371 148 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 148 I C 1.150 177.333 176.117 0.110 0.000 1.028 148 I CA 0.084 61.491 61.300 0.178 0.000 1.345 148 I CB 0.527 38.686 38.000 0.265 0.000 1.407 148 I HN 0.310 nan 8.210 nan 0.000 0.501 149 G N 6.743 115.583 108.800 0.067 0.000 3.211 149 G HA2 0.697 4.657 3.960 -0.000 0.000 0.262 149 G HA3 0.697 4.657 3.960 -0.000 0.000 0.262 149 G C -0.876 174.017 174.900 -0.010 0.000 1.352 149 G CA -0.454 44.663 45.100 0.029 0.000 1.004 149 G HN 0.286 nan 8.290 nan 0.000 0.559 150 I N 0.577 121.123 120.570 -0.040 0.000 2.493 150 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 150 I C -0.310 175.763 176.117 -0.073 0.000 0.998 150 I CA -0.634 60.616 61.300 -0.083 0.000 1.137 150 I CB 1.615 39.528 38.000 -0.146 0.000 1.310 150 I HN 0.402 nan 8.210 nan 0.000 0.445 151 S N 6.746 122.393 115.700 -0.087 0.000 2.707 151 S HA 0.642 5.112 4.470 -0.000 0.000 0.312 151 S C -0.839 173.684 174.600 -0.128 0.000 1.116 151 S CA -0.508 57.644 58.200 -0.079 0.000 1.078 151 S CB 0.441 63.607 63.200 -0.057 0.000 0.997 151 S HN 0.304 nan 8.310 nan 0.000 0.477 152 I N 4.081 124.546 120.570 -0.176 0.000 2.365 152 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 152 I C 0.277 176.144 176.117 -0.417 0.000 1.004 152 I CA -0.272 60.842 61.300 -0.311 0.000 1.311 152 I CB 1.047 38.797 38.000 -0.417 0.000 1.401 152 I HN 0.549 nan 8.210 nan 0.000 0.491 153 D N 4.971 125.184 120.400 -0.310 0.000 2.443 153 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 153 D C 0.802 176.959 176.300 -0.239 0.000 1.097 153 D CA -0.268 53.607 54.000 -0.209 0.000 0.865 153 D CB 0.500 41.237 40.800 -0.104 0.000 1.034 153 D HN 0.520 nan 8.370 nan 0.000 0.511 154 H N 1.646 120.711 119.070 -0.009 0.000 2.543 154 H HA -0.048 4.508 4.556 -0.000 0.000 0.286 154 H C 0.923 176.250 175.328 -0.002 0.000 1.037 154 H CA 0.847 56.893 56.048 -0.003 0.000 1.250 154 H CB 0.581 30.343 29.762 -0.000 0.000 1.373 154 H HN 0.370 nan 8.280 nan 0.000 0.580 155 D N -0.089 120.352 120.400 0.068 0.000 2.144 155 D HA -0.083 4.557 4.640 -0.000 0.000 0.207 155 D C 1.909 178.219 176.300 0.016 0.000 0.970 155 D CA 1.618 55.643 54.000 0.042 0.000 0.853 155 D CB -0.412 40.405 40.800 0.029 0.000 1.007 155 D HN 0.677 nan 8.370 nan 0.000 0.469 156 D N -0.903 119.493 120.400 -0.008 0.000 2.339 156 D HA 0.319 4.959 4.640 -0.000 0.000 0.217 156 D C 1.675 177.957 176.300 -0.029 0.000 1.050 156 D CA 0.853 54.842 54.000 -0.017 0.000 0.856 156 D CB -0.402 40.382 40.800 -0.026 0.000 0.922 156 D HN 0.229 nan 8.370 nan 0.000 0.518 157 G N 0.267 109.045 108.800 -0.036 0.000 2.238 157 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.270 157 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.270 157 G C 0.980 175.832 174.900 -0.079 0.000 0.977 157 G CA 0.960 46.032 45.100 -0.047 0.000 0.639 157 G HN 0.808 nan 8.290 nan 0.000 0.544 158 T N 1.081 115.585 114.554 -0.084 0.000 2.934 158 T HA 0.349 4.699 4.350 -0.000 0.000 0.306 158 T C 0.827 175.448 174.700 -0.131 0.000 1.042 158 T CA 0.352 62.396 62.100 -0.094 0.000 1.145 158 T CB 0.494 69.313 68.868 -0.082 0.000 0.982 158 T HN 0.433 nan 8.240 nan 0.000 0.544 159 R N 3.242 123.661 120.500 -0.135 0.000 2.332 159 R HA 0.301 4.641 4.340 -0.000 0.000 0.306 159 R C 0.012 176.224 176.300 -0.148 0.000 1.117 159 R CA -0.558 55.440 56.100 -0.169 0.000 1.108 159 R CB 0.930 31.095 30.300 -0.224 0.000 1.126 159 R HN 0.452 nan 8.270 nan 0.000 0.548 160 R N 1.747 122.167 120.500 -0.132 0.000 2.441 160 R HA 0.209 4.549 4.340 -0.000 0.000 0.284 160 R C -0.354 175.877 176.300 -0.114 0.000 1.070 160 R CA -0.692 55.336 56.100 -0.120 0.000 1.047 160 R CB 0.702 30.942 30.300 -0.101 0.000 1.016 160 R HN 0.173 nan 8.270 nan 0.000 0.477 161 L N 3.997 125.144 121.223 -0.127 0.000 2.278 161 L HA 0.243 4.583 4.340 -0.000 0.000 0.287 161 L C -0.366 176.460 176.870 -0.074 0.000 1.072 161 L CA 0.149 54.927 54.840 -0.104 0.000 0.819 161 L CB 1.256 43.220 42.059 -0.158 0.000 1.176 161 L HN 0.428 nan 8.230 nan 0.000 0.435 162 V N 2.055 121.949 119.914 -0.034 0.000 3.078 162 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 162 V C -0.392 175.715 176.094 0.023 0.000 1.138 162 V CA -1.151 61.138 62.300 -0.018 0.000 1.007 162 V CB 1.960 33.768 31.823 -0.026 0.000 1.045 162 V HN 0.392 nan 8.190 nan 0.000 0.432 163 V N 2.341 122.274 119.914 0.031 0.000 2.455 163 V HA 0.823 4.943 4.120 -0.000 0.000 0.273 163 V C 0.137 176.262 176.094 0.052 0.000 1.045 163 V CA 1.037 63.380 62.300 0.070 0.000 0.976 163 V CB 0.513 32.391 31.823 0.091 0.000 0.993 163 V HN 1.949 nan 8.190 nan 0.000 0.475 164 S N 3.529 119.263 115.700 0.057 0.000 2.546 164 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 164 S C 0.440 175.068 174.600 0.046 0.000 1.140 164 S CA -0.141 58.084 58.200 0.042 0.000 0.920 164 S CB 1.875 65.091 63.200 0.027 0.000 1.083 164 S HN 1.500 nan 8.310 nan 0.000 0.476 165 K N 1.522 121.946 120.400 0.040 0.000 2.515 165 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 165 K C 1.043 177.664 176.600 0.034 0.000 1.038 165 K CA 1.414 57.724 56.287 0.038 0.000 0.967 165 K CB -2.100 30.419 32.500 0.032 0.000 0.780 165 K HN 1.173 nan 8.250 nan 0.000 0.483 166 N N 0.479 119.198 118.700 0.031 0.000 2.267 166 N HA 0.432 5.172 4.740 -0.000 0.000 0.266 166 N C 0.862 176.391 175.510 0.031 0.000 1.295 166 N CA 0.278 53.345 53.050 0.028 0.000 0.914 166 N CB -0.312 38.189 38.487 0.024 0.000 1.083 166 N HN 0.875 nan 8.380 nan 0.000 0.507 167 K N 1.869 122.286 120.400 0.029 0.000 2.419 167 K HA 0.321 4.641 4.320 -0.000 0.000 0.282 167 K C -2.059 174.562 176.600 0.034 0.000 1.056 167 K CA -0.816 55.490 56.287 0.031 0.000 1.035 167 K CB -0.902 31.616 32.500 0.031 0.000 0.921 167 K HN 0.773 nan 8.250 nan 0.000 0.472 168 P HA 0.099 nan 4.420 nan 0.000 0.270 168 P C -0.411 176.918 177.300 0.048 0.000 1.223 168 P CA -0.739 62.394 63.100 0.055 0.000 0.785 168 P CB 0.590 32.331 31.700 0.070 0.000 0.923 169 L N 3.021 124.275 121.223 0.052 0.000 2.361 169 L HA 0.168 4.508 4.340 -0.000 0.000 0.278 169 L C -0.617 176.286 176.870 0.055 0.000 1.113 169 L CA -0.185 54.678 54.840 0.038 0.000 0.849 169 L CB 0.301 42.379 42.059 0.031 0.000 1.155 169 L HN 0.048 nan 8.230 nan 0.000 0.452 170 V N 6.633 126.575 119.914 0.046 0.000 2.383 170 V HA 0.550 4.670 4.120 -0.000 0.000 0.275 170 V C 0.158 176.267 176.094 0.025 0.000 1.036 170 V CA -0.264 62.062 62.300 0.043 0.000 0.889 170 V CB 1.179 33.022 31.823 0.033 0.000 0.985 170 V HN 0.721 nan 8.190 nan 0.000 0.459 171 V N 3.029 122.944 119.914 0.002 0.000 3.113 171 V HA 0.769 4.889 4.120 -0.000 0.000 0.316 171 V C -0.794 175.201 176.094 -0.164 0.000 1.125 171 V CA -0.700 61.540 62.300 -0.100 0.000 1.026 171 V CB 2.188 33.892 31.823 -0.197 0.000 1.080 171 V HN 0.839 nan 8.190 nan 0.000 0.444 172 Q N 0.648 120.275 119.800 -0.288 0.000 2.451 172 Q HA 0.669 5.009 4.340 -0.000 0.000 0.281 172 Q C -2.018 173.681 176.000 -0.502 0.000 1.099 172 Q CA -0.457 55.210 55.803 -0.228 0.000 0.806 172 Q CB 3.071 31.794 28.738 -0.027 0.000 1.419 172 Q HN 0.734 nan 8.270 nan 0.000 0.427 173 F N 0.857 120.880 119.950 0.122 0.000 2.495 173 F HA 0.367 4.894 4.527 -0.000 0.000 0.327 173 F C -0.121 175.813 175.800 0.224 0.000 1.103 173 F CA -0.646 57.430 58.000 0.127 0.000 0.949 173 F CB 2.023 40.967 39.000 -0.093 0.000 1.142 173 F HN 0.341 nan 8.300 nan 0.000 0.457 174 Q N 3.417 123.519 119.800 0.503 0.000 2.325 174 Q HA 0.347 4.687 4.340 -0.000 0.000 0.270 174 Q C -0.789 175.484 176.000 0.454 0.000 1.020 174 Q CA -1.134 54.927 55.803 0.431 0.000 0.785 174 Q CB 1.607 30.559 28.738 0.357 0.000 1.259 174 Q HN 0.597 nan 8.270 nan 0.000 0.452 175 K N 2.896 123.500 120.400 0.341 0.000 2.436 175 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 175 K C -0.522 176.037 176.600 -0.068 0.000 0.999 175 K CA -0.330 55.920 56.287 -0.061 0.000 0.980 175 K CB 0.435 32.925 32.500 -0.018 0.000 0.919 175 K HN 0.531 nan 8.250 nan 0.000 0.484 176 L N 0.000 121.059 121.223 -0.274 0.000 2.949 176 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 176 L CA 0.000 54.739 54.840 -0.169 0.000 0.813 176 L CB 0.000 41.854 42.059 -0.342 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502