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 3n39_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLVYFSSSSE NTQRFIERLG LPAVRIPLNE RERIQVDEPY ILIVPSYGGG DATA SEQUENCE GTAGAVPRQV IRFLNDEHNR ALLRGVIASG NRNFGEAYGR AGDVIARKCG DATA SEQUENCE VPWLYRFELM GTQSDIENVR KGVTEFWQ 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.233 176.000 0.388 0.000 1.003 3 Q CA 0.000 55.944 55.803 0.235 0.000 1.022 3 Q CB 0.000 28.848 28.738 0.183 0.000 1.108 4 L N 1.085 122.484 121.223 0.293 0.000 2.365 4 L HA 0.771 5.111 4.340 0.000 0.000 0.273 4 L C -0.463 176.569 176.870 0.269 0.000 1.000 4 L CA -0.988 54.040 54.840 0.313 0.000 0.819 4 L CB 2.125 44.335 42.059 0.250 0.000 1.284 4 L HN 0.259 nan 8.230 nan 0.000 0.418 5 V N 2.676 122.745 119.914 0.259 0.000 2.555 5 V HA 0.563 4.683 4.120 0.000 0.000 0.302 5 V C -1.007 175.208 176.094 0.201 0.000 1.038 5 V CA -0.659 61.686 62.300 0.075 0.000 0.887 5 V CB 1.590 33.235 31.823 -0.296 0.000 0.991 5 V HN 0.682 nan 8.190 nan 0.000 0.434 6 Y N 3.150 123.437 120.300 -0.022 0.000 2.588 6 Y HA 0.836 5.386 4.550 0.000 0.000 0.343 6 Y C -1.655 174.288 175.900 0.072 0.000 1.065 6 Y CA -1.623 56.514 58.100 0.062 0.000 1.038 6 Y CB 1.805 40.339 38.460 0.123 0.000 1.297 6 Y HN 0.513 nan 8.280 nan 0.000 0.467 7 F N 1.719 121.677 119.950 0.014 0.000 2.532 7 F HA 0.781 5.308 4.527 0.000 0.000 0.321 7 F C -0.909 174.975 175.800 0.141 0.000 1.089 7 F CA -0.577 57.389 58.000 -0.056 0.000 0.926 7 F CB 2.174 41.139 39.000 -0.059 0.000 1.168 7 F HN 0.679 nan 8.300 nan 0.000 0.459 8 S N 3.166 118.335 115.700 -0.886 0.000 2.575 8 S HA 0.609 5.079 4.470 0.000 0.000 0.278 8 S C -0.924 173.167 174.600 -0.849 0.000 1.139 8 S CA -0.536 57.321 58.200 -0.570 0.000 0.954 8 S CB 1.256 64.419 63.200 -0.060 0.000 1.054 8 S HN 0.764 nan 8.310 nan 0.000 0.483 9 S N 1.877 117.296 115.700 -0.469 0.000 2.640 9 S HA 0.168 4.638 4.470 0.000 0.000 0.262 9 S C 1.677 176.206 174.600 -0.118 0.000 1.232 9 S CA -0.029 58.021 58.200 -0.250 0.000 0.988 9 S CB 0.592 63.776 63.200 -0.027 0.000 1.034 9 S HN 0.969 nan 8.310 nan 0.000 0.569 10 S N 0.716 116.386 115.700 -0.050 0.000 2.469 10 S HA -0.111 4.359 4.470 0.000 0.000 0.238 10 S C 1.697 176.303 174.600 0.009 0.000 0.998 10 S CA 1.079 59.269 58.200 -0.017 0.000 0.957 10 S CB -0.733 62.465 63.200 -0.003 0.000 0.764 10 S HN 0.672 nan 8.310 nan 0.000 0.514 11 S N 1.427 117.146 115.700 0.031 0.000 2.428 11 S HA 0.032 4.502 4.470 0.000 0.000 0.230 11 S C 0.649 175.276 174.600 0.045 0.000 1.014 11 S CA 0.570 58.801 58.200 0.051 0.000 0.957 11 S CB -0.718 62.535 63.200 0.087 0.000 0.784 11 S HN 0.632 nan 8.310 nan 0.000 0.499 12 E N 0.603 120.822 120.200 0.031 0.000 2.637 12 E HA -0.195 4.155 4.350 0.000 0.000 0.265 12 E C 0.126 176.769 176.600 0.072 0.000 1.073 12 E CA 0.438 56.861 56.400 0.038 0.000 0.778 12 E CB -1.702 28.018 29.700 0.033 0.000 1.362 12 E HN 0.534 nan 8.360 nan 0.000 0.413 13 N N -0.214 118.535 118.700 0.083 0.000 2.106 13 N HA -0.087 4.653 4.740 0.000 0.000 0.188 13 N C 1.661 177.271 175.510 0.167 0.000 1.029 13 N CA 1.919 55.035 53.050 0.110 0.000 0.848 13 N CB -0.125 38.415 38.487 0.088 0.000 1.007 13 N HN 0.210 nan 8.380 nan 0.000 0.423 14 T N 1.044 115.696 114.554 0.164 0.000 2.904 14 T HA -0.129 4.221 4.350 0.000 0.000 0.267 14 T C 1.912 176.732 174.700 0.200 0.000 1.059 14 T CA 0.957 63.203 62.100 0.243 0.000 1.137 14 T CB -0.087 68.915 68.868 0.224 0.000 0.879 14 T HN 0.224 nan 8.240 nan 0.000 0.467 15 Q N 1.777 121.670 119.800 0.155 0.000 2.061 15 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 15 Q C 2.221 178.244 176.000 0.039 0.000 0.984 15 Q CA 1.657 57.526 55.803 0.111 0.000 0.846 15 Q CB -0.211 28.611 28.738 0.140 0.000 0.902 15 Q HN 0.407 nan 8.270 nan 0.000 0.421 16 R N -0.933 119.616 120.500 0.081 0.000 2.189 16 R HA -0.048 4.292 4.340 0.000 0.000 0.218 16 R C 2.099 178.438 176.300 0.065 0.000 1.074 16 R CA 0.926 57.062 56.100 0.060 0.000 0.991 16 R CB -0.381 29.962 30.300 0.073 0.000 0.883 16 R HN 0.336 nan 8.270 nan 0.000 0.457 17 F N 1.265 121.200 119.950 -0.024 0.000 2.134 17 F HA -0.119 4.408 4.527 0.000 0.000 0.299 17 F C 1.800 177.520 175.800 -0.132 0.000 1.097 17 F CA 1.307 59.273 58.000 -0.058 0.000 1.264 17 F CB -0.084 38.928 39.000 0.020 0.000 1.001 17 F HN -0.164 nan 8.300 nan 0.000 0.479 18 I N 0.222 120.603 120.570 -0.314 0.000 2.617 18 I HA -0.163 4.007 4.170 0.000 0.000 0.256 18 I C 2.087 178.010 176.117 -0.323 0.000 1.167 18 I CA 0.979 61.997 61.300 -0.471 0.000 1.469 18 I CB -0.363 37.276 38.000 -0.600 0.000 1.098 18 I HN 0.159 nan 8.210 nan 0.000 0.436 19 E N 0.321 120.397 120.200 -0.206 0.000 2.152 19 E HA -0.161 4.189 4.350 0.000 0.000 0.192 19 E C 2.114 178.626 176.600 -0.146 0.000 0.983 19 E CA 0.784 57.106 56.400 -0.131 0.000 0.818 19 E CB 0.033 29.694 29.700 -0.065 0.000 0.758 19 E HN 0.408 nan 8.360 nan 0.000 0.467 20 R N 0.157 120.545 120.500 -0.187 0.000 2.246 20 R HA 0.098 4.438 4.340 0.000 0.000 0.199 20 R C 2.244 178.386 176.300 -0.263 0.000 0.984 20 R CA 0.098 56.090 56.100 -0.180 0.000 1.015 20 R CB 0.088 30.309 30.300 -0.132 0.000 0.930 20 R HN 0.141 nan 8.270 nan 0.000 0.475 21 L N -0.792 120.184 121.223 -0.411 0.000 2.044 21 L HA -0.032 4.308 4.340 0.000 0.000 0.205 21 L C 1.426 178.146 176.870 -0.249 0.000 1.075 21 L CA 1.751 56.326 54.840 -0.441 0.000 0.747 21 L CB -0.087 41.578 42.059 -0.656 0.000 0.903 21 L HN 0.502 nan 8.230 nan 0.000 0.435 22 G N -0.876 107.803 108.800 -0.201 0.000 2.308 22 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 22 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 22 G C 0.300 175.145 174.900 -0.091 0.000 1.032 22 G CA 0.061 45.087 45.100 -0.122 0.000 0.623 22 G HN 0.194 nan 8.290 nan 0.000 0.506 23 L N 2.646 123.809 121.223 -0.100 0.000 2.453 23 L HA 0.364 4.704 4.340 0.000 0.000 0.272 23 L C -1.604 175.251 176.870 -0.026 0.000 1.182 23 L CA -1.552 53.261 54.840 -0.046 0.000 0.858 23 L CB 0.325 42.370 42.059 -0.023 0.000 1.120 23 L HN 0.026 nan 8.230 nan 0.000 0.474 24 P HA 0.254 nan 4.420 nan 0.000 0.267 24 P C -0.958 176.383 177.300 0.068 0.000 1.205 24 P CA -0.029 63.089 63.100 0.029 0.000 0.765 24 P CB 1.000 32.716 31.700 0.026 0.000 0.828 25 A N 2.571 125.453 122.820 0.103 0.000 2.587 25 A HA 0.640 4.960 4.320 0.000 0.000 0.293 25 A C -1.381 176.335 177.584 0.220 0.000 1.087 25 A CA -0.688 51.463 52.037 0.190 0.000 0.692 25 A CB 1.642 20.782 19.000 0.233 0.000 1.291 25 A HN 0.406 nan 8.150 nan 0.000 0.407 26 V N 1.241 121.259 119.914 0.173 0.000 2.513 26 V HA 0.654 4.774 4.120 0.000 0.000 0.299 26 V C 0.074 176.044 176.094 -0.206 0.000 1.035 26 V CA -0.732 61.584 62.300 0.026 0.000 0.889 26 V CB 1.503 33.317 31.823 -0.015 0.000 0.988 26 V HN 0.941 nan 8.190 nan 0.000 0.440 27 R N 5.446 125.730 120.500 -0.360 0.000 2.312 27 R HA 0.530 4.870 4.340 0.000 0.000 0.311 27 R C -0.594 175.450 176.300 -0.427 0.000 1.004 27 R CA -0.631 55.014 56.100 -0.757 0.000 0.902 27 R CB 0.979 30.919 30.300 -0.600 0.000 1.073 27 R HN 0.756 nan 8.270 nan 0.000 0.457 28 I N 7.296 127.613 120.570 -0.421 0.000 2.505 28 I HA 0.122 4.292 4.170 0.000 0.000 0.287 28 I C -1.824 174.289 176.117 -0.006 0.000 1.104 28 I CA -1.898 59.275 61.300 -0.211 0.000 1.387 28 I CB 0.986 38.857 38.000 -0.216 0.000 1.404 28 I HN 0.423 nan 8.210 nan 0.000 0.528 29 P HA -0.042 nan 4.420 nan 0.000 0.264 29 P C 0.681 178.060 177.300 0.133 0.000 1.183 29 P CA 0.039 63.157 63.100 0.031 0.000 0.763 29 P CB 0.744 32.456 31.700 0.020 0.000 0.807 30 L N 2.687 123.972 121.223 0.103 0.000 2.093 30 L HA -0.059 4.281 4.340 0.000 0.000 0.208 30 L C 1.055 177.993 176.870 0.113 0.000 1.085 30 L CA 0.986 55.919 54.840 0.155 0.000 0.755 30 L CB -0.190 41.891 42.059 0.035 0.000 0.904 30 L HN 0.398 nan 8.230 nan 0.000 0.435 31 N N 0.817 119.552 118.700 0.059 0.000 2.475 31 N HA -0.076 4.664 4.740 0.000 0.000 0.267 31 N C 0.583 176.112 175.510 0.032 0.000 1.169 31 N CA 0.396 53.468 53.050 0.036 0.000 0.947 31 N CB 1.228 39.728 38.487 0.022 0.000 1.061 31 N HN 0.291 nan 8.380 nan 0.000 0.466 32 E N 2.819 123.030 120.200 0.018 0.000 2.274 32 E HA -0.067 4.283 4.350 0.000 0.000 0.194 32 E C 1.396 177.998 176.600 0.004 0.000 0.996 32 E CA 0.633 57.035 56.400 0.002 0.000 0.840 32 E CB 0.372 30.065 29.700 -0.012 0.000 0.772 32 E HN 0.533 nan 8.360 nan 0.000 0.491 33 R N 1.104 121.608 120.500 0.007 0.000 2.073 33 R HA -0.013 4.327 4.340 0.000 0.000 0.229 33 R C 0.474 176.781 176.300 0.011 0.000 1.120 33 R CA 0.664 56.767 56.100 0.006 0.000 0.967 33 R CB 0.030 30.333 30.300 0.005 0.000 0.862 33 R HN 0.187 nan 8.270 nan 0.000 0.436 34 E N 1.672 121.881 120.200 0.015 0.000 2.290 34 E HA 0.073 4.423 4.350 0.000 0.000 0.277 34 E C -0.445 176.173 176.600 0.030 0.000 1.035 34 E CA 0.009 56.420 56.400 0.019 0.000 0.873 34 E CB 0.733 30.443 29.700 0.016 0.000 1.029 34 E HN -0.075 nan 8.360 nan 0.000 0.419 35 R N 2.672 123.194 120.500 0.036 0.000 2.494 35 R HA 0.478 4.818 4.340 0.000 0.000 0.305 35 R C -0.392 175.954 176.300 0.077 0.000 0.959 35 R CA -0.863 55.276 56.100 0.064 0.000 0.864 35 R CB 1.185 31.519 30.300 0.057 0.000 1.159 35 R HN 0.550 nan 8.270 nan 0.000 0.446 36 I N 1.637 122.282 120.570 0.125 0.000 2.498 36 I HA 0.254 4.424 4.170 0.000 0.000 0.301 36 I C -0.305 175.943 176.117 0.217 0.000 0.984 36 I CA -0.446 60.930 61.300 0.127 0.000 1.204 36 I CB 1.388 39.431 38.000 0.070 0.000 1.362 36 I HN 0.323 nan 8.210 nan 0.000 0.471 37 Q N 5.524 125.417 119.800 0.155 0.000 2.365 37 Q HA 0.563 4.903 4.340 0.000 0.000 0.269 37 Q C -1.468 174.640 176.000 0.180 0.000 1.061 37 Q CA -0.895 55.007 55.803 0.164 0.000 0.816 37 Q CB 2.925 31.709 28.738 0.076 0.000 1.325 37 Q HN 0.383 nan 8.270 nan 0.000 0.446 38 V N 1.368 121.409 119.914 0.212 0.000 2.667 38 V HA 0.246 4.366 4.120 0.000 0.000 0.308 38 V C -0.113 176.114 176.094 0.222 0.000 1.048 38 V CA -0.495 61.904 62.300 0.165 0.000 0.928 38 V CB 1.878 33.742 31.823 0.069 0.000 1.004 38 V HN 0.817 nan 8.190 nan 0.000 0.444 39 D N 1.476 121.987 120.400 0.186 0.000 2.469 39 D HA 0.130 4.770 4.640 0.000 0.000 0.213 39 D C 0.387 176.761 176.300 0.125 0.000 1.135 39 D CA 0.195 54.310 54.000 0.193 0.000 0.834 39 D CB 1.084 41.982 40.800 0.164 0.000 1.009 39 D HN 0.806 nan 8.370 nan 0.000 0.507 40 E N 0.800 121.087 120.200 0.145 0.000 2.367 40 E HA 0.423 4.773 4.350 0.000 0.000 0.273 40 E C -3.170 173.587 176.600 0.263 0.000 0.903 40 E CA -2.242 54.243 56.400 0.142 0.000 0.764 40 E CB 1.743 31.492 29.700 0.082 0.000 1.252 40 E HN -0.321 nan 8.360 nan 0.000 0.446 41 P HA 0.056 nan 4.420 nan 0.000 0.264 41 P C -1.172 176.449 177.300 0.536 0.000 1.183 41 P CA 0.604 63.892 63.100 0.313 0.000 0.763 41 P CB -0.222 31.665 31.700 0.311 0.000 0.807 42 Y N 0.455 121.024 120.300 0.448 0.000 2.655 42 Y HA 0.746 5.296 4.550 0.000 0.000 0.336 42 Y C -1.213 174.881 175.900 0.323 0.000 1.154 42 Y CA -1.614 56.754 58.100 0.447 0.000 1.055 42 Y CB 0.962 39.604 38.460 0.303 0.000 1.295 42 Y HN 0.077 nan 8.280 nan 0.000 0.465 43 I N 2.869 123.694 120.570 0.425 0.000 2.378 43 I HA 0.330 4.501 4.170 0.000 0.000 0.291 43 I C -1.139 175.190 176.117 0.353 0.000 0.992 43 I CA -0.863 60.540 61.300 0.172 0.000 1.154 43 I CB 1.762 39.742 38.000 -0.033 0.000 1.315 43 I HN 0.542 nan 8.210 nan 0.000 0.448 44 L N 8.142 129.552 121.223 0.311 0.000 2.292 44 L HA 0.522 4.862 4.340 0.000 0.000 0.284 44 L C -0.625 176.399 176.870 0.256 0.000 1.065 44 L CA 0.119 55.167 54.840 0.347 0.000 0.806 44 L CB 0.783 43.062 42.059 0.368 0.000 1.175 44 L HN 0.393 nan 8.230 nan 0.000 0.431 45 I N 5.895 126.636 120.570 0.285 0.000 2.354 45 I HA 0.433 4.603 4.170 0.000 0.000 0.286 45 I C -0.880 175.391 176.117 0.258 0.000 1.007 45 I CA -0.534 60.938 61.300 0.286 0.000 1.167 45 I CB 1.529 39.748 38.000 0.365 0.000 1.320 45 I HN 0.210 nan 8.210 nan 0.000 0.458 46 V N 8.235 128.251 119.914 0.171 0.000 2.588 46 V HA 0.485 4.605 4.120 0.000 0.000 0.304 46 V C -2.234 173.893 176.094 0.056 0.000 1.042 46 V CA -1.625 60.765 62.300 0.151 0.000 0.877 46 V CB 2.486 34.377 31.823 0.113 0.000 0.996 46 V HN 0.527 nan 8.190 nan 0.000 0.425 47 P HA 0.321 nan 4.420 nan 0.000 0.282 47 P C -0.568 176.694 177.300 -0.064 0.000 1.249 47 P CA -0.284 62.793 63.100 -0.039 0.000 0.806 47 P CB 1.168 32.888 31.700 0.034 0.000 0.984 48 S N 1.715 117.262 115.700 -0.255 0.000 2.562 48 S HA 0.333 4.803 4.470 0.000 0.000 0.275 48 S C -0.346 173.968 174.600 -0.477 0.000 1.281 48 S CA 0.002 58.042 58.200 -0.266 0.000 1.045 48 S CB 0.103 63.133 63.200 -0.282 0.000 0.962 48 S HN 0.421 nan 8.310 nan 0.000 0.503 49 Y N 0.395 120.598 120.300 -0.162 0.000 2.742 49 Y HA 0.286 4.836 4.550 0.000 0.000 0.248 49 Y C 1.544 177.352 175.900 -0.153 0.000 1.132 49 Y CA -0.573 57.434 58.100 -0.155 0.000 1.142 49 Y CB 0.159 38.581 38.460 -0.064 0.000 1.222 49 Y HN 0.814 nan 8.280 nan 0.000 0.575 50 G N -0.019 108.720 108.800 -0.103 0.000 2.404 50 G HA2 0.204 4.165 3.960 0.000 0.000 0.214 50 G HA3 0.204 4.165 3.960 0.000 0.000 0.214 50 G C 1.771 176.638 174.900 -0.054 0.000 1.189 50 G CA 1.021 46.078 45.100 -0.071 0.000 0.789 50 G HN 0.648 nan 8.290 nan 0.000 0.533 51 G N -0.875 107.846 108.800 -0.133 0.000 2.990 51 G HA2 -0.042 3.918 3.960 0.000 0.000 0.225 51 G HA3 -0.042 3.918 3.960 0.000 0.000 0.225 51 G C 0.966 175.943 174.900 0.128 0.000 1.304 51 G CA 1.210 46.340 45.100 0.050 0.000 0.816 51 G HN 1.591 nan 8.290 nan 0.000 0.528 52 G N -1.237 107.598 108.800 0.058 0.000 3.340 52 G HA2 0.634 4.595 3.960 0.000 0.000 0.176 52 G HA3 0.634 4.595 3.960 0.000 0.000 0.176 52 G C 0.488 175.399 174.900 0.018 0.000 1.103 52 G CA 0.514 45.646 45.100 0.053 0.000 0.779 52 G HN 1.530 nan 8.290 nan 0.000 0.673 53 G N 0.266 109.073 108.800 0.011 0.000 4.959 53 G HA2 0.408 4.368 3.960 0.000 0.000 0.297 53 G HA3 0.408 4.368 3.960 0.000 0.000 0.297 53 G C 0.417 175.312 174.900 -0.009 0.000 1.351 53 G CA 0.771 45.868 45.100 -0.005 0.000 1.016 53 G HN 0.886 nan 8.290 nan 0.000 0.592 54 T N -2.593 111.956 114.554 -0.008 0.000 3.264 54 T HA 0.497 4.847 4.350 0.000 0.000 0.257 54 T C 1.681 176.370 174.700 -0.018 0.000 0.976 54 T CA 0.641 62.735 62.100 -0.009 0.000 0.908 54 T CB 0.535 69.403 68.868 -0.001 0.000 1.082 54 T HN 1.348 nan 8.240 nan 0.000 0.567 55 A N 0.604 123.408 122.820 -0.027 0.000 4.414 55 A HA -0.177 4.144 4.320 0.000 0.000 0.259 55 A C 1.771 179.332 177.584 -0.039 0.000 0.774 55 A CA 1.324 53.339 52.037 -0.037 0.000 1.184 55 A CB -2.205 16.776 19.000 -0.032 0.000 1.070 55 A HN 1.255 nan 8.150 nan 0.000 0.747 56 G N -1.247 107.536 108.800 -0.028 0.000 3.340 56 G HA2 0.470 4.430 3.960 0.000 0.000 0.240 56 G HA3 0.470 4.430 3.960 0.000 0.000 0.240 56 G C 1.126 176.016 174.900 -0.017 0.000 1.327 56 G CA 1.264 46.350 45.100 -0.024 0.000 1.170 56 G HN 1.617 nan 8.290 nan 0.000 0.520 57 A N -0.249 122.549 122.820 -0.037 0.000 1.929 57 A HA 0.217 4.537 4.320 0.000 0.000 0.216 57 A C 1.217 178.790 177.584 -0.019 0.000 1.176 57 A CA 0.616 52.626 52.037 -0.046 0.000 0.628 57 A CB 0.040 18.982 19.000 -0.098 0.000 0.816 57 A HN 0.252 nan 8.150 nan 0.000 0.444 58 V N 1.873 121.765 119.914 -0.037 0.000 2.488 58 V HA 0.236 4.356 4.120 0.000 0.000 0.277 58 V C -2.296 173.773 176.094 -0.042 0.000 1.046 58 V CA -1.629 60.652 62.300 -0.033 0.000 0.986 58 V CB 0.675 32.466 31.823 -0.054 0.000 0.989 58 V HN 0.210 nan 8.190 nan 0.000 0.475 59 P HA 0.139 nan 4.420 nan 0.000 0.268 59 P C 0.812 177.957 177.300 -0.258 0.000 1.208 59 P CA -0.189 62.803 63.100 -0.181 0.000 0.777 59 P CB 0.649 32.166 31.700 -0.305 0.000 0.875 60 R N 1.520 121.872 120.500 -0.247 0.000 2.096 60 R HA -0.214 4.126 4.340 0.000 0.000 0.235 60 R C 1.649 177.814 176.300 -0.225 0.000 1.127 60 R CA 1.779 57.766 56.100 -0.188 0.000 0.968 60 R CB -0.156 30.061 30.300 -0.137 0.000 0.861 60 R HN 0.475 nan 8.270 nan 0.000 0.440 61 Q N -0.544 119.019 119.800 -0.395 0.000 2.226 61 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 61 Q C 1.960 177.793 176.000 -0.278 0.000 0.975 61 Q CA 1.312 56.893 55.803 -0.370 0.000 0.866 61 Q CB 0.130 28.527 28.738 -0.567 0.000 0.915 61 Q HN 0.170 nan 8.270 nan 0.000 0.440 62 V N 0.044 119.749 119.914 -0.348 0.000 2.407 62 V HA -0.178 3.942 4.120 0.000 0.000 0.245 62 V C 1.930 178.042 176.094 0.030 0.000 1.041 62 V CA 1.311 63.539 62.300 -0.119 0.000 1.040 62 V CB -0.443 31.303 31.823 -0.128 0.000 0.671 62 V HN 0.332 nan 8.190 nan 0.000 0.455 63 I N -0.444 120.103 120.570 -0.039 0.000 2.226 63 I HA -0.196 3.974 4.170 0.000 0.000 0.245 63 I C 2.752 178.876 176.117 0.012 0.000 1.100 63 I CA 1.305 62.598 61.300 -0.010 0.000 1.374 63 I CB -0.517 37.459 38.000 -0.041 0.000 1.057 63 I HN 0.168 nan 8.210 nan 0.000 0.413 64 R N 0.326 120.828 120.500 0.004 0.000 2.120 64 R HA -0.140 4.200 4.340 0.000 0.000 0.234 64 R C 2.203 178.543 176.300 0.067 0.000 1.123 64 R CA 1.348 57.459 56.100 0.018 0.000 0.975 64 R CB -0.964 29.338 30.300 0.003 0.000 0.866 64 R HN 0.359 nan 8.270 nan 0.000 0.446 65 F N 0.804 120.727 119.950 -0.045 0.000 2.206 65 F HA -0.035 4.492 4.527 0.000 0.000 0.298 65 F C 1.905 177.718 175.800 0.021 0.000 1.090 65 F CA 1.154 59.145 58.000 -0.016 0.000 1.323 65 F CB -0.008 38.974 39.000 -0.031 0.000 1.028 65 F HN -0.125 nan 8.300 nan 0.000 0.492 66 L N 0.394 121.657 121.223 0.067 0.000 2.375 66 L HA -0.069 4.271 4.340 0.000 0.000 0.215 66 L C 1.678 178.527 176.870 -0.036 0.000 1.108 66 L CA 0.769 55.613 54.840 0.008 0.000 0.830 66 L CB -0.654 41.472 42.059 0.111 0.000 0.959 66 L HN 0.253 nan 8.230 nan 0.000 0.457 67 N N -1.174 117.509 118.700 -0.028 0.000 2.512 67 N HA -0.140 4.600 4.740 0.000 0.000 0.183 67 N C 0.428 175.913 175.510 -0.042 0.000 1.073 67 N CA 0.261 53.293 53.050 -0.029 0.000 0.911 67 N CB -0.464 38.011 38.487 -0.019 0.000 0.964 67 N HN 0.125 nan 8.380 nan 0.000 0.447 68 D N 0.989 121.343 120.400 -0.076 0.000 2.339 68 D HA -0.017 4.623 4.640 0.000 0.000 0.256 68 D C 1.062 177.326 176.300 -0.060 0.000 1.214 68 D CA -0.240 53.715 54.000 -0.074 0.000 0.877 68 D CB 0.737 41.466 40.800 -0.119 0.000 1.111 68 D HN 0.426 nan 8.370 nan 0.000 0.478 69 E N 2.628 122.819 120.200 -0.015 0.000 2.209 69 E HA -0.327 4.023 4.350 0.000 0.000 0.196 69 E C 1.164 177.777 176.600 0.021 0.000 0.993 69 E CA 1.036 57.437 56.400 0.001 0.000 0.819 69 E CB -0.257 29.450 29.700 0.012 0.000 0.745 69 E HN 0.684 nan 8.360 nan 0.000 0.477 70 H N 1.444 120.480 119.070 -0.057 0.000 2.326 70 H HA 0.007 4.563 4.556 0.000 0.000 0.301 70 H C 1.516 176.824 175.328 -0.034 0.000 1.081 70 H CA 2.334 58.359 56.048 -0.039 0.000 1.334 70 H CB -0.047 29.690 29.762 -0.042 0.000 1.385 70 H HN 0.228 nan 8.280 nan 0.000 0.504 71 N N -0.326 118.296 118.700 -0.130 0.000 2.216 71 N HA -0.086 4.654 4.740 0.000 0.000 0.183 71 N C 1.949 177.443 175.510 -0.026 0.000 1.017 71 N CA 0.449 53.381 53.050 -0.197 0.000 0.861 71 N CB 0.023 38.055 38.487 -0.758 0.000 0.986 71 N HN 0.218 nan 8.380 nan 0.000 0.428 72 R N 1.126 121.583 120.500 -0.071 0.000 2.096 72 R HA -0.022 4.318 4.340 0.000 0.000 0.235 72 R C 1.971 178.253 176.300 -0.030 0.000 1.127 72 R CA 1.259 57.346 56.100 -0.022 0.000 0.968 72 R CB -0.156 30.126 30.300 -0.030 0.000 0.861 72 R HN 0.195 nan 8.270 nan 0.000 0.440 73 A N 0.478 123.271 122.820 -0.045 0.000 2.067 73 A HA -0.053 4.267 4.320 0.000 0.000 0.219 73 A C 1.934 179.486 177.584 -0.053 0.000 1.158 73 A CA 0.855 52.865 52.037 -0.045 0.000 0.661 73 A CB -0.151 18.823 19.000 -0.042 0.000 0.801 73 A HN 0.316 nan 8.150 nan 0.000 0.452 74 L N -0.681 120.509 121.223 -0.056 0.000 2.592 74 L HA 0.194 4.534 4.340 0.000 0.000 0.227 74 L C 0.511 177.207 176.870 -0.289 0.000 1.127 74 L CA -0.439 54.376 54.840 -0.041 0.000 0.884 74 L CB -0.097 42.024 42.059 0.103 0.000 1.065 74 L HN 0.349 nan 8.230 nan 0.000 0.457 75 L N 0.127 121.123 121.223 -0.378 0.000 2.455 75 L HA 0.018 4.358 4.340 0.000 0.000 0.272 75 L C 1.042 177.746 176.870 -0.276 0.000 1.174 75 L CA 0.736 55.224 54.840 -0.588 0.000 0.869 75 L CB 0.624 42.536 42.059 -0.244 0.000 1.130 75 L HN 0.011 nan 8.230 nan 0.000 0.474 76 R N 2.423 122.771 120.500 -0.254 0.000 2.435 76 R HA 0.518 4.859 4.340 0.000 0.000 0.221 76 R C -0.059 176.208 176.300 -0.056 0.000 0.885 76 R CA 0.389 56.471 56.100 -0.031 0.000 1.018 76 R CB 0.920 31.287 30.300 0.112 0.000 1.259 76 R HN 0.863 nan 8.270 nan 0.000 0.597 77 G N -1.249 107.434 108.800 -0.194 0.000 2.523 77 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 77 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 77 G C -2.091 172.743 174.900 -0.110 0.000 1.450 77 G CA -0.296 44.658 45.100 -0.245 0.000 0.790 77 G HN -0.001 nan 8.290 nan 0.000 0.496 78 V N 0.584 120.486 119.914 -0.020 0.000 2.686 78 V HA 0.762 4.882 4.120 0.000 0.000 0.306 78 V C -1.046 175.183 176.094 0.225 0.000 1.065 78 V CA -0.837 61.523 62.300 0.101 0.000 0.894 78 V CB 1.565 33.435 31.823 0.079 0.000 1.004 78 V HN 0.683 nan 8.190 nan 0.000 0.424 79 I N 5.888 126.593 120.570 0.226 0.000 2.433 79 I HA 0.769 4.939 4.170 0.000 0.000 0.292 79 I C 0.213 176.480 176.117 0.250 0.000 1.001 79 I CA -0.570 60.905 61.300 0.292 0.000 1.119 79 I CB 1.951 40.133 38.000 0.304 0.000 1.289 79 I HN 0.732 nan 8.210 nan 0.000 0.438 80 A N 4.605 127.593 122.820 0.280 0.000 2.317 80 A HA 0.780 5.100 4.320 0.000 0.000 0.327 80 A C -0.147 177.248 177.584 -0.316 0.000 1.178 80 A CA -0.445 51.615 52.037 0.039 0.000 0.817 80 A CB 1.227 20.286 19.000 0.098 0.000 1.189 80 A HN 0.723 nan 8.150 nan 0.000 0.489 81 S N 1.374 116.774 115.700 -0.501 0.000 2.664 81 S HA 0.965 5.435 4.470 0.000 0.000 0.304 81 S C 0.252 174.612 174.600 -0.401 0.000 1.099 81 S CA 0.139 57.836 58.200 -0.840 0.000 1.003 81 S CB 1.811 64.325 63.200 -1.143 0.000 1.092 81 S HN 2.288 nan 8.310 nan 0.000 0.525 82 G N 1.105 109.755 108.800 -0.249 0.000 2.593 82 G HA2 0.286 4.246 3.960 0.000 0.000 0.103 82 G HA3 0.286 4.246 3.960 0.000 0.000 0.103 82 G C -1.832 173.116 174.900 0.080 0.000 1.103 82 G CA -0.456 44.600 45.100 -0.074 0.000 1.109 82 G HN 0.888 nan 8.290 nan 0.000 0.516 83 N N -0.309 118.514 118.700 0.204 0.000 2.406 83 N HA 0.291 5.031 4.740 0.000 0.000 0.283 83 N C 0.830 176.249 175.510 -0.151 0.000 1.074 83 N CA -0.576 52.507 53.050 0.055 0.000 0.916 83 N CB 2.551 41.175 38.487 0.228 0.000 1.639 83 N HN 0.501 nan 8.380 nan 0.000 0.485 84 R N 1.204 121.317 120.500 -0.646 0.000 2.193 84 R HA -0.012 4.329 4.340 0.000 0.000 0.229 84 R C 0.604 176.770 176.300 -0.223 0.000 1.110 84 R CA 0.897 56.586 56.100 -0.687 0.000 0.988 84 R CB 0.026 29.968 30.300 -0.595 0.000 0.871 84 R HN 0.491 nan 8.270 nan 0.000 0.458 85 N N 0.218 118.809 118.700 -0.181 0.000 2.609 85 N HA -0.111 4.629 4.740 0.000 0.000 0.190 85 N C 0.381 175.713 175.510 -0.297 0.000 1.157 85 N CA 0.930 53.843 53.050 -0.229 0.000 0.918 85 N CB -0.054 38.255 38.487 -0.297 0.000 0.978 85 N HN 0.178 nan 8.380 nan 0.000 0.448 86 F N 0.186 120.108 119.950 -0.048 0.000 2.645 86 F HA 0.265 4.792 4.527 0.000 0.000 0.300 86 F C 1.916 177.729 175.800 0.022 0.000 1.115 86 F CA -0.088 57.910 58.000 -0.003 0.000 1.355 86 F CB -0.240 38.768 39.000 0.014 0.000 1.026 86 F HN 0.001 nan 8.300 nan 0.000 0.536 87 G N 1.058 109.928 108.800 0.116 0.000 2.629 87 G HA2 -0.411 3.549 3.960 0.000 0.000 0.313 87 G HA3 -0.411 3.549 3.960 0.000 0.000 0.313 87 G C 1.169 176.155 174.900 0.144 0.000 1.217 87 G CA 0.710 45.866 45.100 0.094 0.000 0.994 87 G HN 0.387 nan 8.290 nan 0.000 0.549 88 E N 1.155 121.423 120.200 0.114 0.000 2.347 88 E HA 0.263 4.613 4.350 0.000 0.000 0.196 88 E C 2.493 179.159 176.600 0.109 0.000 1.008 88 E CA 0.766 57.229 56.400 0.104 0.000 0.852 88 E CB -0.113 29.627 29.700 0.066 0.000 0.783 88 E HN 0.699 nan 8.360 nan 0.000 0.505 89 A N 0.701 123.601 122.820 0.133 0.000 2.307 89 A HA -0.025 4.295 4.320 0.000 0.000 0.218 89 A C 0.232 177.882 177.584 0.110 0.000 1.228 89 A CA -0.347 51.742 52.037 0.087 0.000 0.857 89 A CB -0.286 18.762 19.000 0.079 0.000 0.897 89 A HN 0.273 nan 8.150 nan 0.000 0.495 90 Y N 1.481 121.814 120.300 0.056 0.000 2.605 90 Y HA 0.351 4.902 4.550 0.000 0.000 0.336 90 Y C 1.161 177.086 175.900 0.043 0.000 1.111 90 Y CA 0.173 58.300 58.100 0.045 0.000 1.422 90 Y CB -0.443 38.058 38.460 0.069 0.000 1.193 90 Y HN 0.525 nan 8.280 nan 0.000 0.526 91 G N 5.139 113.814 108.800 -0.207 0.000 2.272 91 G HA2 -0.366 3.594 3.960 0.000 0.000 0.280 91 G HA3 -0.366 3.594 3.960 0.000 0.000 0.280 91 G C 1.050 175.778 174.900 -0.286 0.000 1.067 91 G CA 0.508 45.454 45.100 -0.257 0.000 0.902 91 G HN 0.733 nan 8.290 nan 0.000 0.500 92 R N 0.321 120.674 120.500 -0.246 0.000 2.115 92 R HA 0.249 4.589 4.340 0.000 0.000 0.230 92 R C 2.903 178.998 176.300 -0.342 0.000 1.111 92 R CA 2.407 58.342 56.100 -0.275 0.000 0.976 92 R CB -0.522 29.677 30.300 -0.170 0.000 0.870 92 R HN 0.861 nan 8.270 nan 0.000 0.445 93 A N -0.548 122.099 122.820 -0.288 0.000 2.070 93 A HA -0.029 4.291 4.320 0.000 0.000 0.220 93 A C 2.187 179.548 177.584 -0.372 0.000 1.159 93 A CA 1.568 53.456 52.037 -0.249 0.000 0.656 93 A CB -1.051 17.861 19.000 -0.148 0.000 0.800 93 A HN 0.499 nan 8.150 nan 0.000 0.453 94 G N 0.983 109.407 108.800 -0.627 0.000 2.434 94 G HA2 -0.245 3.715 3.960 0.000 0.000 0.214 94 G HA3 -0.245 3.715 3.960 0.000 0.000 0.214 94 G C 1.116 175.265 174.900 -1.252 0.000 1.202 94 G CA 1.312 45.741 45.100 -1.119 0.000 0.788 94 G HN 0.743 nan 8.290 nan 0.000 0.539 95 D N -0.254 119.315 120.400 -1.386 0.000 2.317 95 D HA 0.001 4.641 4.640 0.000 0.000 0.211 95 D C 2.149 178.215 176.300 -0.391 0.000 0.966 95 D CA 0.435 53.975 54.000 -0.766 0.000 0.876 95 D CB -0.025 40.416 40.800 -0.598 0.000 0.927 95 D HN 0.218 nan 8.370 nan 0.000 0.519 96 V N 0.644 120.341 119.914 -0.362 0.000 2.323 96 V HA -0.163 3.957 4.120 0.000 0.000 0.244 96 V C 2.445 178.440 176.094 -0.165 0.000 1.041 96 V CA 1.214 63.386 62.300 -0.213 0.000 1.025 96 V CB -0.366 31.348 31.823 -0.181 0.000 0.656 96 V HN 0.296 nan 8.190 nan 0.000 0.451 97 I N 0.409 120.868 120.570 -0.184 0.000 2.315 97 I HA -0.179 3.991 4.170 0.000 0.000 0.248 97 I C 2.611 178.670 176.117 -0.096 0.000 1.117 97 I CA 1.345 62.578 61.300 -0.112 0.000 1.404 97 I CB -0.520 37.429 38.000 -0.085 0.000 1.071 97 I HN 0.272 nan 8.210 nan 0.000 0.419 98 A N 0.518 123.253 122.820 -0.142 0.000 1.930 98 A HA -0.199 4.121 4.320 0.000 0.000 0.217 98 A C 2.421 179.976 177.584 -0.049 0.000 1.175 98 A CA 1.455 53.449 52.037 -0.072 0.000 0.627 98 A CB -0.500 18.468 19.000 -0.053 0.000 0.815 98 A HN 0.304 nan 8.150 nan 0.000 0.443 99 R N -0.685 119.769 120.500 -0.076 0.000 2.093 99 R HA -0.006 4.334 4.340 0.000 0.000 0.224 99 R C 2.250 178.527 176.300 -0.039 0.000 1.101 99 R CA 1.442 57.512 56.100 -0.050 0.000 0.979 99 R CB -0.127 30.135 30.300 -0.063 0.000 0.877 99 R HN 0.534 nan 8.270 nan 0.000 0.441 100 K N -0.519 119.853 120.400 -0.047 0.000 2.044 100 K HA -0.069 4.251 4.320 0.000 0.000 0.204 100 K C 1.711 178.297 176.600 -0.023 0.000 1.049 100 K CA 1.365 57.632 56.287 -0.034 0.000 0.945 100 K CB 0.069 32.546 32.500 -0.038 0.000 0.724 100 K HN 0.234 nan 8.250 nan 0.000 0.440 101 C N -0.493 118.793 119.300 -0.022 0.000 2.485 101 C HA 0.233 4.693 4.460 0.000 0.000 0.277 101 C C 1.643 176.628 174.990 -0.009 0.000 1.376 101 C CA 0.459 59.469 59.018 -0.014 0.000 1.759 101 C CB -0.328 27.406 27.740 -0.011 0.000 1.970 101 C HN 0.848 nan 8.230 nan 0.000 0.509 102 G N 0.334 109.130 108.800 -0.007 0.000 2.213 102 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 102 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 102 G C 0.289 175.198 174.900 0.014 0.000 0.991 102 G CA 0.372 45.474 45.100 0.003 0.000 0.629 102 G HN 0.928 nan 8.290 nan 0.000 0.517 103 V N -0.608 119.312 119.914 0.011 0.000 3.096 103 V HA 0.662 4.782 4.120 0.000 0.000 0.306 103 V C -1.257 174.863 176.094 0.044 0.000 1.088 103 V CA -1.385 60.929 62.300 0.023 0.000 1.129 103 V CB 0.852 32.675 31.823 -0.000 0.000 1.014 103 V HN 0.263 nan 8.190 nan 0.000 0.486 104 P HA 0.165 nan 4.420 nan 0.000 0.282 104 P C -1.239 176.143 177.300 0.136 0.000 1.249 104 P CA -0.353 62.804 63.100 0.094 0.000 0.806 104 P CB 0.777 32.534 31.700 0.095 0.000 0.984 105 W N 4.517 125.788 121.300 -0.049 0.000 2.387 105 W HA 0.218 4.878 4.660 0.000 0.000 0.310 105 W C 0.138 176.625 176.519 -0.053 0.000 1.181 105 W CA -0.462 56.846 57.345 -0.062 0.000 1.333 105 W CB -0.223 29.198 29.460 -0.065 0.000 1.286 105 W HN 0.325 nan 8.180 nan 0.000 0.455 106 L N 5.129 126.361 121.223 0.015 0.000 2.116 106 L HA 0.083 4.423 4.340 0.000 0.000 0.200 106 L C 0.095 176.890 176.870 -0.126 0.000 1.084 106 L CA 0.803 55.586 54.840 -0.095 0.000 0.766 106 L CB -0.590 41.391 42.059 -0.130 0.000 0.930 106 L HN 0.280 nan 8.230 nan 0.000 0.453 107 Y N -0.935 119.201 120.300 -0.273 0.000 2.634 107 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 107 Y C -0.794 174.959 175.900 -0.245 0.000 1.058 107 Y CA -1.499 56.457 58.100 -0.240 0.000 1.081 107 Y CB 1.560 39.990 38.460 -0.050 0.000 1.295 107 Y HN -0.150 nan 8.280 nan 0.000 0.487 108 R N 3.805 123.841 120.500 -0.773 0.000 2.512 108 R HA 0.472 4.812 4.340 0.000 0.000 0.291 108 R C -2.129 173.943 176.300 -0.380 0.000 1.097 108 R CA -0.397 55.370 56.100 -0.555 0.000 0.940 108 R CB 0.943 30.793 30.300 -0.750 0.000 1.198 108 R HN 0.612 nan 8.270 nan 0.000 0.429 109 F N 0.072 119.902 119.950 -0.199 0.000 2.692 109 F HA 0.608 5.135 4.527 0.000 0.000 0.320 109 F C -1.277 174.586 175.800 0.104 0.000 1.123 109 F CA -1.109 56.877 58.000 -0.024 0.000 0.961 109 F CB 1.433 40.426 39.000 -0.012 0.000 1.383 109 F HN 0.267 nan 8.300 nan 0.000 0.483 110 E N 2.045 122.401 120.200 0.259 0.000 2.171 110 E HA 0.570 4.920 4.350 0.000 0.000 0.271 110 E C -0.358 176.331 176.600 0.148 0.000 0.916 110 E CA -0.697 55.771 56.400 0.114 0.000 0.774 110 E CB 2.122 31.858 29.700 0.060 0.000 1.128 110 E HN 0.817 nan 8.360 nan 0.000 0.403 111 L N 0.903 122.143 121.223 0.030 0.000 5.154 111 L HA -0.475 3.865 4.340 0.000 0.000 0.053 111 L C 1.631 178.614 176.870 0.188 0.000 3.137 111 L CA 1.615 56.498 54.840 0.073 0.000 1.466 111 L CB -0.987 41.119 42.059 0.078 0.000 2.980 111 L HN 0.688 nan 8.230 nan 0.000 0.938 112 M N 0.054 119.782 119.600 0.212 0.000 2.558 112 M HA 0.218 4.698 4.480 0.000 0.000 0.255 112 M C 0.793 177.297 176.300 0.339 0.000 1.113 112 M CA 0.947 56.409 55.300 0.269 0.000 1.097 112 M CB 0.227 32.935 32.600 0.180 0.000 1.426 112 M HN 0.674 nan 8.290 nan 0.000 0.488 113 G N 1.388 110.379 108.800 0.318 0.000 2.862 113 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 113 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 113 G C -0.143 174.856 174.900 0.164 0.000 1.134 113 G CA -0.339 44.882 45.100 0.202 0.000 0.791 113 G HN 0.388 nan 8.290 nan 0.000 0.592 114 T N -0.467 114.168 114.554 0.135 0.000 2.732 114 T HA 0.491 4.841 4.350 0.000 0.000 0.287 114 T C 1.400 176.142 174.700 0.070 0.000 0.993 114 T CA 0.809 62.966 62.100 0.095 0.000 0.966 114 T CB 1.274 70.194 68.868 0.087 0.000 1.047 114 T HN 0.812 nan 8.240 nan 0.000 0.527 115 Q N 0.139 119.966 119.800 0.045 0.000 2.167 115 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 115 Q C 2.428 178.438 176.000 0.016 0.000 0.970 115 Q CA 1.772 57.588 55.803 0.021 0.000 0.855 115 Q CB -0.876 27.869 28.738 0.012 0.000 0.911 115 Q HN 0.768 nan 8.270 nan 0.000 0.438 116 S N 0.663 116.384 115.700 0.035 0.000 2.402 116 S HA -0.107 4.363 4.470 0.000 0.000 0.229 116 S C 1.240 175.867 174.600 0.046 0.000 1.021 116 S CA 1.088 59.312 58.200 0.039 0.000 0.974 116 S CB -0.216 63.020 63.200 0.060 0.000 0.800 116 S HN 0.447 nan 8.310 nan 0.000 0.484 117 D N 1.694 122.142 120.400 0.080 0.000 2.084 117 D HA -0.005 4.635 4.640 0.000 0.000 0.196 117 D C 1.930 178.214 176.300 -0.025 0.000 0.985 117 D CA 0.925 54.982 54.000 0.096 0.000 0.826 117 D CB -0.342 40.519 40.800 0.103 0.000 0.978 117 D HN 0.336 nan 8.370 nan 0.000 0.456 118 I N 1.280 121.857 120.570 0.012 0.000 2.208 118 I HA -0.258 3.912 4.170 0.000 0.000 0.245 118 I C 2.525 178.573 176.117 -0.114 0.000 1.097 118 I CA 1.115 62.375 61.300 -0.068 0.000 1.363 118 I CB -0.308 37.618 38.000 -0.123 0.000 1.051 118 I HN 0.041 nan 8.210 nan 0.000 0.413 119 E N 1.359 121.508 120.200 -0.084 0.000 2.070 119 E HA -0.277 4.074 4.350 0.000 0.000 0.197 119 E C 1.850 178.375 176.600 -0.124 0.000 1.004 119 E CA 1.798 58.148 56.400 -0.083 0.000 0.805 119 E CB 0.021 29.692 29.700 -0.048 0.000 0.744 119 E HN 0.468 nan 8.360 nan 0.000 0.451 120 N N -0.131 118.457 118.700 -0.187 0.000 2.331 120 N HA -0.091 4.649 4.740 0.000 0.000 0.180 120 N C 1.756 177.008 175.510 -0.430 0.000 1.019 120 N CA 0.779 53.638 53.050 -0.318 0.000 0.881 120 N CB 0.023 38.248 38.487 -0.437 0.000 0.972 120 N HN 0.081 nan 8.380 nan 0.000 0.435 121 V N 1.128 120.806 119.914 -0.392 0.000 2.488 121 V HA -0.063 4.057 4.120 0.000 0.000 0.246 121 V C 2.314 178.327 176.094 -0.135 0.000 1.046 121 V CA 1.104 63.245 62.300 -0.264 0.000 1.053 121 V CB -0.265 31.506 31.823 -0.087 0.000 0.679 121 V HN 0.195 nan 8.190 nan 0.000 0.458 122 R N 0.238 120.665 120.500 -0.122 0.000 2.070 122 R HA -0.188 4.152 4.340 0.000 0.000 0.233 122 R C 2.483 178.759 176.300 -0.040 0.000 1.137 122 R CA 1.856 57.913 56.100 -0.072 0.000 0.945 122 R CB -0.340 29.913 30.300 -0.078 0.000 0.845 122 R HN 0.380 nan 8.270 nan 0.000 0.430 123 K N -0.101 120.263 120.400 -0.060 0.000 2.097 123 K HA -0.093 4.227 4.320 0.000 0.000 0.205 123 K C 2.029 178.614 176.600 -0.025 0.000 1.050 123 K CA 1.425 57.691 56.287 -0.034 0.000 0.938 123 K CB -0.139 32.333 32.500 -0.045 0.000 0.718 123 K HN 0.264 nan 8.250 nan 0.000 0.442 124 G N 0.576 109.334 108.800 -0.071 0.000 2.404 124 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 124 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 124 G C 1.484 176.378 174.900 -0.009 0.000 1.174 124 G CA 0.725 45.788 45.100 -0.062 0.000 0.780 124 G HN 0.170 nan 8.290 nan 0.000 0.537 125 V N 1.853 121.763 119.914 -0.007 0.000 2.295 125 V HA -0.212 3.908 4.120 0.000 0.000 0.246 125 V C 3.374 179.571 176.094 0.172 0.000 1.049 125 V CA 2.566 64.888 62.300 0.036 0.000 1.024 125 V CB -1.039 30.848 31.823 0.107 0.000 0.648 125 V HN 0.643 nan 8.190 nan 0.000 0.447 126 T N -1.572 113.106 114.554 0.206 0.000 2.708 126 T HA -0.254 4.096 4.350 0.000 0.000 0.266 126 T C 1.710 176.534 174.700 0.207 0.000 1.037 126 T CA 1.677 63.935 62.100 0.264 0.000 1.146 126 T CB -0.455 68.505 68.868 0.154 0.000 0.865 126 T HN 0.519 nan 8.240 nan 0.000 0.435 127 E N 0.042 120.315 120.200 0.121 0.000 2.268 127 E HA 0.025 4.376 4.350 0.000 0.000 0.195 127 E C 1.579 178.225 176.600 0.077 0.000 0.995 127 E CA 0.456 56.906 56.400 0.083 0.000 0.836 127 E CB -0.240 29.491 29.700 0.051 0.000 0.763 127 E HN 0.645 nan 8.360 nan 0.000 0.491 128 F N -0.661 119.235 119.950 -0.091 0.000 2.163 128 F HA -0.143 4.384 4.527 0.000 0.000 0.297 128 F C 1.437 177.133 175.800 -0.173 0.000 1.094 128 F CA 1.266 59.143 58.000 -0.204 0.000 1.290 128 F CB -0.184 38.584 39.000 -0.385 0.000 1.017 128 F HN 0.024 nan 8.300 nan 0.000 0.483 129 W N 1.281 122.580 121.300 -0.002 0.000 2.374 129 W HA -0.068 4.592 4.660 0.000 0.000 0.288 129 W C 1.499 177.938 176.519 -0.132 0.000 1.218 129 W CA 0.328 57.616 57.345 -0.095 0.000 1.245 129 W CB -0.537 28.951 29.460 0.047 0.000 1.126 129 W HN 0.010 nan 8.180 nan 0.000 0.545 130 Q N 0.000 119.871 119.800 0.119 0.000 2.315 130 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 130 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 130 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 130 Q HN 0.000 nan 8.270 nan 0.000 0.481