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 3mip_1_A DATA FIRST_RESID 6 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YARLEPRPDY KDIKYQVRLA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGILRKDR GDGIADYRIY GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK I 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.707 174.700 0.011 0.000 1.109 6 T CA 0.000 62.106 62.100 0.010 0.000 1.349 6 T CB 0.000 68.879 68.868 0.019 0.000 0.612 7 L N 2.498 123.735 121.223 0.024 0.000 2.307 7 L HA 0.614 4.944 4.340 -0.016 0.000 0.284 7 L C -0.205 176.686 176.870 0.036 0.000 1.023 7 L CA -0.335 54.522 54.840 0.029 0.000 0.810 7 L CB 1.651 43.741 42.059 0.050 0.000 1.231 7 L HN 0.516 nan 8.230 nan 0.000 0.423 8 Q N 4.895 124.705 119.800 0.018 0.000 2.227 8 Q HA 0.325 4.655 4.340 -0.016 0.000 0.245 8 Q C -1.827 174.178 176.000 0.009 0.000 0.926 8 Q CA -1.833 53.979 55.803 0.015 0.000 0.895 8 Q CB 0.822 29.556 28.738 -0.007 0.000 1.230 8 Q HN 0.391 nan 8.270 nan 0.000 0.450 9 P HA -0.204 nan 4.420 nan 0.000 0.214 9 P C 1.229 178.382 177.300 -0.245 0.000 1.169 9 P CA 2.317 65.412 63.100 -0.007 0.000 0.908 9 P CB -0.057 31.677 31.700 0.056 0.000 0.791 10 T N -3.693 110.770 114.554 -0.152 0.000 3.085 10 T HA -0.002 4.339 4.350 -0.016 0.000 0.263 10 T C 1.452 176.093 174.700 -0.098 0.000 1.127 10 T CA 0.709 62.716 62.100 -0.156 0.000 1.103 10 T CB -0.663 68.159 68.868 -0.076 0.000 0.921 10 T HN 0.267 nan 8.240 nan 0.000 0.510 11 E N 1.463 121.616 120.200 -0.079 0.000 2.122 11 E HA 0.230 4.570 4.350 -0.016 0.000 0.190 11 E C 2.594 179.202 176.600 0.014 0.000 0.977 11 E CA 0.651 57.033 56.400 -0.031 0.000 0.820 11 E CB -0.247 29.429 29.700 -0.040 0.000 0.770 11 E HN 0.605 nan 8.360 nan 0.000 0.462 12 A N 1.919 124.717 122.820 -0.037 0.000 1.902 12 A HA -0.081 4.229 4.320 -0.016 0.000 0.217 12 A C 2.441 179.968 177.584 -0.094 0.000 1.181 12 A CA 1.633 53.686 52.037 0.026 0.000 0.623 12 A CB -0.645 18.461 19.000 0.177 0.000 0.818 12 A HN 0.271 nan 8.150 nan 0.000 0.443 13 A N -1.446 121.057 122.820 -0.529 0.000 1.902 13 A HA -0.109 4.201 4.320 -0.016 0.000 0.217 13 A C 2.147 179.684 177.584 -0.079 0.000 1.181 13 A CA 1.706 53.434 52.037 -0.514 0.000 0.623 13 A CB -0.801 17.812 19.000 -0.646 0.000 0.818 13 A HN 0.754 nan 8.150 nan 0.000 0.443 14 Y N 0.607 120.839 120.300 -0.112 0.000 2.133 14 Y HA -0.173 4.370 4.550 -0.011 0.000 0.287 14 Y C 2.074 178.026 175.900 0.087 0.000 1.134 14 Y CA 1.741 59.830 58.100 -0.019 0.000 1.133 14 Y CB -0.249 38.179 38.460 -0.052 0.000 0.987 14 Y HN 0.246 nan 8.280 nan 0.000 0.502 15 I N 0.350 121.118 120.570 0.331 0.000 2.208 15 I HA -0.375 3.785 4.170 -0.016 0.000 0.245 15 I C 2.640 178.940 176.117 0.305 0.000 1.097 15 I CA 1.440 62.957 61.300 0.362 0.000 1.363 15 I CB -1.100 37.083 38.000 0.305 0.000 1.051 15 I HN 0.408 nan 8.210 nan 0.000 0.413 16 A N 1.079 124.020 122.820 0.202 0.000 1.902 16 A HA -0.125 4.186 4.320 -0.016 0.000 0.217 16 A C 2.463 180.097 177.584 0.084 0.000 1.181 16 A CA 1.926 54.060 52.037 0.161 0.000 0.623 16 A CB -1.354 17.768 19.000 0.204 0.000 0.818 16 A HN 0.458 nan 8.150 nan 0.000 0.443 17 G N -1.336 107.478 108.800 0.024 0.000 2.421 17 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.216 17 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.216 17 G C 1.463 176.340 174.900 -0.038 0.000 1.171 17 G CA 1.197 46.272 45.100 -0.042 0.000 0.775 17 G HN 0.468 nan 8.290 nan 0.000 0.543 18 F N 0.901 120.703 119.950 -0.247 0.000 2.186 18 F HA 0.072 4.594 4.527 -0.010 0.000 0.299 18 F C 2.240 178.070 175.800 0.051 0.000 1.090 18 F CA 0.926 58.835 58.000 -0.151 0.000 1.307 18 F CB -0.277 38.601 39.000 -0.204 0.000 1.019 18 F HN 0.111 nan 8.300 nan 0.000 0.489 19 L N 0.634 121.902 121.223 0.075 0.000 2.017 19 L HA -0.185 4.145 4.340 -0.016 0.000 0.208 19 L C 1.867 178.601 176.870 -0.227 0.000 1.073 19 L CA 2.049 56.793 54.840 -0.161 0.000 0.745 19 L CB -1.249 40.757 42.059 -0.088 0.000 0.894 19 L HN -0.020 nan 8.230 nan 0.000 0.432 20 D N -0.310 120.017 120.400 -0.122 0.000 2.265 20 D HA -0.114 4.517 4.640 -0.016 0.000 0.208 20 D C 1.847 178.062 176.300 -0.141 0.000 0.977 20 D CA 1.226 55.160 54.000 -0.110 0.000 0.871 20 D CB -0.242 40.524 40.800 -0.057 0.000 0.925 20 D HN 0.572 nan 8.370 nan 0.000 0.485 21 G N -0.040 108.645 108.800 -0.192 0.000 2.670 21 G HA2 -0.104 3.846 3.960 -0.016 0.000 0.219 21 G HA3 -0.104 3.846 3.960 -0.016 0.000 0.219 21 G C 0.928 175.659 174.900 -0.281 0.000 1.342 21 G CA 0.043 45.022 45.100 -0.202 0.000 0.902 21 G HN 0.037 nan 8.290 nan 0.000 0.553 22 D N 0.981 121.078 120.400 -0.505 0.000 2.336 22 D HA 0.265 4.896 4.640 -0.016 0.000 0.228 22 D C 0.972 177.033 176.300 -0.398 0.000 1.120 22 D CA 0.120 53.857 54.000 -0.437 0.000 0.839 22 D CB 0.564 41.056 40.800 -0.515 0.000 0.932 22 D HN 0.253 nan 8.370 nan 0.000 0.509 23 G N -0.807 107.735 108.800 -0.430 0.000 2.932 23 G HA2 0.523 4.473 3.960 -0.016 0.000 0.283 23 G HA3 0.523 4.473 3.960 -0.016 0.000 0.283 23 G C -1.013 173.694 174.900 -0.321 0.000 1.336 23 G CA -0.490 44.319 45.100 -0.484 0.000 1.056 23 G HN 0.007 nan 8.290 nan 0.000 0.522 24 S N -1.010 114.510 115.700 -0.300 0.000 2.566 24 S HA 0.529 4.990 4.470 -0.016 0.000 0.273 24 S C -1.229 173.360 174.600 -0.019 0.000 1.157 24 S CA -0.693 57.436 58.200 -0.118 0.000 0.938 24 S CB 0.818 63.974 63.200 -0.072 0.000 1.087 24 S HN 0.474 nan 8.310 nan 0.000 0.474 25 I N 6.313 126.888 120.570 0.008 0.000 2.382 25 I HA 0.443 4.603 4.170 -0.016 0.000 0.285 25 I C -0.884 175.295 176.117 0.102 0.000 1.007 25 I CA -0.739 60.550 61.300 -0.018 0.000 1.142 25 I CB 0.782 38.734 38.000 -0.081 0.000 1.289 25 I HN 0.744 nan 8.210 nan 0.000 0.453 26 Y N 4.296 124.544 120.300 -0.086 0.000 2.605 26 Y HA 0.926 5.468 4.550 -0.014 0.000 0.343 26 Y C -0.660 175.224 175.900 -0.027 0.000 1.036 26 Y CA -1.294 56.776 58.100 -0.050 0.000 1.065 26 Y CB 1.525 39.962 38.460 -0.039 0.000 1.288 26 Y HN 0.464 nan 8.280 nan 0.000 0.481 27 A N 1.982 124.862 122.820 0.101 0.000 2.401 27 A HA 0.924 5.234 4.320 -0.016 0.000 0.310 27 A C -0.969 176.692 177.584 0.128 0.000 1.075 27 A CA -1.198 50.863 52.037 0.041 0.000 0.746 27 A CB 1.516 20.517 19.000 0.002 0.000 1.277 27 A HN 0.870 nan 8.150 nan 0.000 0.425 28 R N 0.097 120.666 120.500 0.115 0.000 2.795 28 R HA 0.619 4.950 4.340 -0.016 0.000 0.275 28 R C -1.692 174.664 176.300 0.093 0.000 0.981 28 R CA -0.880 55.295 56.100 0.125 0.000 0.917 28 R CB 1.954 32.357 30.300 0.171 0.000 1.202 28 R HN 0.458 nan 8.270 nan 0.000 0.469 29 L N 1.925 123.201 121.223 0.088 0.000 2.313 29 L HA 0.298 4.628 4.340 -0.016 0.000 0.273 29 L C -0.510 176.454 176.870 0.157 0.000 1.028 29 L CA -0.098 54.811 54.840 0.114 0.000 0.871 29 L CB 0.973 43.056 42.059 0.039 0.000 1.242 29 L HN 0.612 nan 8.230 nan 0.000 0.434 30 E N 6.314 126.615 120.200 0.168 0.000 2.200 30 E HA 0.405 4.746 4.350 -0.016 0.000 0.283 30 E C -2.366 174.326 176.600 0.153 0.000 1.015 30 E CA -2.045 54.432 56.400 0.128 0.000 0.819 30 E CB 1.030 30.757 29.700 0.045 0.000 1.081 30 E HN 0.371 nan 8.360 nan 0.000 0.397 31 P HA 0.074 nan 4.420 nan 0.000 0.269 31 P C -1.130 176.001 177.300 -0.281 0.000 1.209 31 P CA -0.072 62.964 63.100 -0.106 0.000 0.776 31 P CB 0.572 32.251 31.700 -0.036 0.000 0.876 32 R N 3.756 123.963 120.500 -0.488 0.000 2.483 32 R HA 0.286 4.616 4.340 -0.016 0.000 0.303 32 R C -2.261 173.870 176.300 -0.282 0.000 0.987 32 R CA -1.862 53.974 56.100 -0.441 0.000 0.881 32 R CB 1.503 31.258 30.300 -0.909 0.000 1.177 32 R HN 0.286 nan 8.270 nan 0.000 0.451 33 P HA -0.056 nan 4.420 nan 0.000 0.221 33 P C 0.544 177.828 177.300 -0.026 0.000 1.155 33 P CA 0.787 63.832 63.100 -0.091 0.000 0.812 33 P CB 0.374 32.038 31.700 -0.060 0.000 0.801 34 D N -2.616 117.798 120.400 0.024 0.000 2.349 34 D HA -0.084 4.546 4.640 -0.016 0.000 0.215 34 D C 0.574 176.983 176.300 0.182 0.000 1.016 34 D CA 0.139 54.193 54.000 0.089 0.000 0.870 34 D CB -0.661 40.198 40.800 0.098 0.000 0.917 34 D HN 0.088 nan 8.370 nan 0.000 0.524 35 Y N 2.449 122.710 120.300 -0.065 0.000 2.258 35 Y HA 0.051 4.592 4.550 -0.016 0.000 0.345 35 Y C 1.838 177.699 175.900 -0.065 0.000 1.303 35 Y CA -0.958 57.106 58.100 -0.060 0.000 1.537 35 Y CB 0.520 38.938 38.460 -0.071 0.000 1.383 35 Y HN -0.174 nan 8.280 nan 0.000 0.606 36 K N 0.044 120.440 120.400 -0.008 0.000 3.031 36 K HA 0.014 4.324 4.320 -0.016 0.000 0.165 36 K C 0.876 177.450 176.600 -0.043 0.000 1.137 36 K CA 0.872 57.126 56.287 -0.055 0.000 1.375 36 K CB -1.004 31.428 32.500 -0.112 0.000 1.914 36 K HN 0.450 nan 8.250 nan 0.000 0.490 37 D N 1.181 121.532 120.400 -0.082 0.000 2.077 37 D HA -0.004 4.626 4.640 -0.016 0.000 0.193 37 D C 0.888 177.121 176.300 -0.111 0.000 0.989 37 D CA 1.185 55.115 54.000 -0.117 0.000 0.831 37 D CB -0.280 40.418 40.800 -0.169 0.000 0.979 37 D HN 0.374 nan 8.370 nan 0.000 0.449 38 I N 1.350 121.855 120.570 -0.109 0.000 2.291 38 I HA 0.132 4.292 4.170 -0.016 0.000 0.292 38 I C 0.419 176.581 176.117 0.075 0.000 1.064 38 I CA -0.187 61.079 61.300 -0.057 0.000 1.269 38 I CB 0.668 38.484 38.000 -0.307 0.000 1.418 38 I HN -0.258 nan 8.210 nan 0.000 0.485 39 K N 6.550 126.952 120.400 0.004 0.000 3.226 39 K HA 0.248 4.558 4.320 -0.016 0.000 0.268 39 K C -1.293 174.908 176.600 -0.666 0.000 1.217 39 K CA 0.107 56.249 56.287 -0.242 0.000 1.242 39 K CB -0.240 32.059 32.500 -0.335 0.000 1.389 39 K HN 0.473 nan 8.250 nan 0.000 0.406 40 Y N -0.157 120.110 120.300 -0.054 0.000 2.399 40 Y HA 0.131 4.671 4.550 -0.016 0.000 0.327 40 Y C -0.349 175.619 175.900 0.114 0.000 1.111 40 Y CA -1.025 57.055 58.100 -0.033 0.000 1.047 40 Y CB 1.650 40.173 38.460 0.106 0.000 1.259 40 Y HN 0.044 nan 8.280 nan 0.000 0.434 41 Q N 3.198 123.073 119.800 0.125 0.000 2.290 41 Q HA 0.487 4.817 4.340 -0.016 0.000 0.259 41 Q C -1.198 174.983 176.000 0.302 0.000 0.941 41 Q CA -0.645 55.344 55.803 0.309 0.000 0.912 41 Q CB 1.814 30.650 28.738 0.163 0.000 1.244 41 Q HN 0.651 nan 8.270 nan 0.000 0.441 42 V N 5.024 125.157 119.914 0.365 0.000 2.521 42 V HA 0.187 4.297 4.120 -0.016 0.000 0.286 42 V C 0.292 176.408 176.094 0.037 0.000 1.034 42 V CA 0.280 62.677 62.300 0.162 0.000 1.045 42 V CB 1.011 32.885 31.823 0.084 0.000 0.974 42 V HN 0.676 nan 8.190 nan 0.000 0.480 43 R N 4.579 125.097 120.500 0.030 0.000 2.562 43 R HA 0.766 5.096 4.340 -0.016 0.000 0.298 43 R C -1.418 174.875 176.300 -0.013 0.000 0.961 43 R CA -0.558 55.549 56.100 0.011 0.000 0.881 43 R CB 1.262 31.589 30.300 0.044 0.000 1.159 43 R HN 0.669 nan 8.270 nan 0.000 0.450 44 L N 2.715 123.916 121.223 -0.036 0.000 2.381 44 L HA 0.933 5.263 4.340 -0.016 0.000 0.268 44 L C -0.769 176.003 176.870 -0.164 0.000 0.997 44 L CA -0.864 53.899 54.840 -0.128 0.000 0.818 44 L CB 2.245 44.221 42.059 -0.138 0.000 1.310 44 L HN 0.816 nan 8.230 nan 0.000 0.416 45 A N 2.573 125.125 122.820 -0.446 0.000 2.586 45 A HA 0.824 5.135 4.320 -0.016 0.000 0.291 45 A C -1.501 175.713 177.584 -0.617 0.000 1.062 45 A CA -0.538 51.143 52.037 -0.593 0.000 0.666 45 A CB 1.661 20.137 19.000 -0.875 0.000 1.281 45 A HN 0.734 nan 8.150 nan 0.000 0.421 46 I N -1.021 119.276 120.570 -0.456 0.000 2.689 46 I HA 0.917 5.077 4.170 -0.016 0.000 0.299 46 I C -0.311 175.579 176.117 -0.377 0.000 1.059 46 I CA -0.549 60.527 61.300 -0.372 0.000 1.055 46 I CB 2.334 40.153 38.000 -0.300 0.000 1.243 46 I HN 0.895 nan 8.210 nan 0.000 0.425 47 S N 3.382 118.867 115.700 -0.358 0.000 2.588 47 S HA 0.770 5.230 4.470 -0.016 0.000 0.275 47 S C -1.287 173.021 174.600 -0.487 0.000 1.130 47 S CA -0.664 57.364 58.200 -0.286 0.000 0.855 47 S CB 1.762 64.934 63.200 -0.047 0.000 1.116 47 S HN 0.542 nan 8.310 nan 0.000 0.472 48 F N 0.801 120.739 119.950 -0.020 0.000 2.507 48 F HA 0.634 5.151 4.527 -0.017 0.000 0.328 48 F C -0.527 175.318 175.800 0.075 0.000 1.136 48 F CA -0.818 57.201 58.000 0.031 0.000 0.930 48 F CB 1.301 40.434 39.000 0.221 0.000 1.166 48 F HN 0.443 nan 8.300 nan 0.000 0.436 49 I N 2.591 123.246 120.570 0.141 0.000 2.607 49 I HA 0.719 4.879 4.170 -0.016 0.000 0.305 49 I C -0.388 175.827 176.117 0.164 0.000 0.995 49 I CA -0.620 60.759 61.300 0.132 0.000 1.148 49 I CB 1.765 39.792 38.000 0.046 0.000 1.323 49 I HN 0.565 nan 8.210 nan 0.000 0.461 50 Q N 2.173 122.079 119.800 0.177 0.000 2.791 50 Q HA 0.361 4.692 4.340 -0.016 0.000 0.280 50 Q C -1.257 174.846 176.000 0.172 0.000 0.928 50 Q CA -0.759 55.160 55.803 0.193 0.000 0.819 50 Q CB 1.369 30.273 28.738 0.276 0.000 1.552 50 Q HN 0.534 nan 8.270 nan 0.000 0.410 51 R N 1.793 122.385 120.500 0.153 0.000 2.442 51 R HA 0.134 4.464 4.340 -0.016 0.000 0.291 51 R C 0.936 177.334 176.300 0.164 0.000 1.069 51 R CA 0.514 56.694 56.100 0.133 0.000 1.022 51 R CB 0.524 30.887 30.300 0.105 0.000 0.976 51 R HN 0.745 nan 8.270 nan 0.000 0.443 52 K N 3.436 123.926 120.400 0.151 0.000 2.218 52 K HA -0.221 4.090 4.320 -0.016 0.000 0.205 52 K C 0.730 177.438 176.600 0.180 0.000 1.046 52 K CA 2.017 58.411 56.287 0.178 0.000 0.933 52 K CB -0.089 32.470 32.500 0.098 0.000 0.728 52 K HN 0.669 nan 8.250 nan 0.000 0.454 53 D N 1.948 122.430 120.400 0.137 0.000 2.264 53 D HA -0.179 4.451 4.640 -0.016 0.000 0.208 53 D C 0.767 177.167 176.300 0.168 0.000 0.966 53 D CA 1.003 55.076 54.000 0.121 0.000 0.864 53 D CB -0.075 40.780 40.800 0.091 0.000 0.933 53 D HN 0.455 nan 8.370 nan 0.000 0.499 54 K N -0.482 120.053 120.400 0.226 0.000 2.446 54 K HA 0.117 4.428 4.320 -0.016 0.000 0.203 54 K C 1.196 177.975 176.600 0.298 0.000 1.027 54 K CA -0.520 55.968 56.287 0.334 0.000 1.166 54 K CB -0.159 32.549 32.500 0.346 0.000 0.869 54 K HN -0.007 nan 8.250 nan 0.000 0.504 55 F N 3.483 123.485 119.950 0.086 0.000 2.091 55 F HA -0.140 4.377 4.527 -0.017 0.000 0.299 55 F C -1.120 174.658 175.800 -0.037 0.000 1.103 55 F CA 1.129 59.153 58.000 0.039 0.000 1.228 55 F CB -0.665 38.337 39.000 0.002 0.000 0.984 55 F HN 0.011 nan 8.300 nan 0.000 0.477 56 P HA -0.199 nan 4.420 nan 0.000 0.222 56 P C 0.852 177.943 177.300 -0.349 0.000 1.142 56 P CA 1.637 64.636 63.100 -0.167 0.000 0.788 56 P CB -0.354 31.195 31.700 -0.251 0.000 0.767 57 Y N -1.372 118.824 120.300 -0.173 0.000 2.365 57 Y HA -0.014 4.529 4.550 -0.012 0.000 0.293 57 Y C 2.236 177.962 175.900 -0.291 0.000 1.119 57 Y CA 0.700 58.671 58.100 -0.215 0.000 1.203 57 Y CB -1.029 37.329 38.460 -0.170 0.000 1.026 57 Y HN -0.122 nan 8.280 nan 0.000 0.549 58 L N -0.794 120.296 121.223 -0.222 0.000 1.988 58 L HA -0.229 4.101 4.340 -0.016 0.000 0.207 58 L C 2.468 179.044 176.870 -0.491 0.000 1.071 58 L CA 1.438 56.080 54.840 -0.329 0.000 0.744 58 L CB -0.885 40.919 42.059 -0.425 0.000 0.893 58 L HN 0.106 nan 8.230 nan 0.000 0.433 59 Q N 0.926 120.295 119.800 -0.718 0.000 2.032 59 Q HA -0.347 3.983 4.340 -0.016 0.000 0.217 59 Q C 1.657 177.484 176.000 -0.289 0.000 1.058 59 Q CA 2.791 58.282 55.803 -0.520 0.000 0.911 59 Q CB -0.465 28.047 28.738 -0.377 0.000 1.045 59 Q HN 0.426 nan 8.270 nan 0.000 0.429 60 D N -0.420 119.837 120.400 -0.237 0.000 2.204 60 D HA -0.226 4.405 4.640 -0.016 0.000 0.189 60 D C 1.948 178.157 176.300 -0.151 0.000 1.006 60 D CA 1.973 55.873 54.000 -0.167 0.000 0.855 60 D CB -0.487 40.221 40.800 -0.154 0.000 0.946 60 D HN 0.449 nan 8.370 nan 0.000 0.448 61 I N -0.372 120.083 120.570 -0.193 0.000 2.127 61 I HA -0.317 3.844 4.170 -0.016 0.000 0.241 61 I C 2.307 178.338 176.117 -0.143 0.000 1.075 61 I CA 1.150 62.342 61.300 -0.180 0.000 1.334 61 I CB -0.406 37.425 38.000 -0.282 0.000 1.040 61 I HN 0.057 nan 8.210 nan 0.000 0.405 62 Y N 2.381 122.393 120.300 -0.480 0.000 1.997 62 Y HA -0.441 4.099 4.550 -0.018 0.000 0.265 62 Y C 2.249 178.006 175.900 -0.238 0.000 1.193 62 Y CA 2.341 60.089 58.100 -0.587 0.000 1.106 62 Y CB -0.454 37.457 38.460 -0.915 0.000 0.940 62 Y HN 0.249 nan 8.280 nan 0.000 0.494 63 D N -0.099 120.347 120.400 0.077 0.000 2.182 63 D HA -0.207 4.423 4.640 -0.016 0.000 0.201 63 D C 2.045 178.304 176.300 -0.069 0.000 0.986 63 D CA 1.813 55.825 54.000 0.020 0.000 0.847 63 D CB -0.442 40.388 40.800 0.051 0.000 0.942 63 D HN 0.661 nan 8.370 nan 0.000 0.467 64 Q N -0.344 119.413 119.800 -0.072 0.000 2.297 64 Q HA 0.052 4.383 4.340 -0.016 0.000 0.204 64 Q C 0.920 176.893 176.000 -0.046 0.000 0.962 64 Q CA 0.472 56.241 55.803 -0.057 0.000 0.879 64 Q CB 0.262 28.966 28.738 -0.056 0.000 0.947 64 Q HN 0.305 nan 8.270 nan 0.000 0.462 65 L N 0.885 122.066 121.223 -0.070 0.000 3.029 65 L HA 0.322 4.652 4.340 -0.016 0.000 0.231 65 L C 0.597 177.381 176.870 -0.142 0.000 1.327 65 L CA -0.388 54.424 54.840 -0.048 0.000 1.166 65 L CB -0.165 41.920 42.059 0.044 0.000 1.532 65 L HN 0.255 nan 8.230 nan 0.000 0.473 66 G N 1.076 109.797 108.800 -0.131 0.000 2.352 66 G HA2 -0.372 3.578 3.960 -0.016 0.000 0.295 66 G HA3 -0.372 3.578 3.960 -0.016 0.000 0.295 66 G C 0.883 175.629 174.900 -0.258 0.000 0.991 66 G CA 0.901 45.920 45.100 -0.135 0.000 0.796 66 G HN 0.707 nan 8.290 nan 0.000 0.511 67 K N -2.444 117.598 120.400 -0.597 0.000 3.281 67 K HA -0.213 4.098 4.320 -0.016 0.000 0.295 67 K C 0.903 177.086 176.600 -0.695 0.000 1.233 67 K CA 1.547 57.161 56.287 -1.121 0.000 0.866 67 K CB -1.087 31.231 32.500 -0.302 0.000 1.265 67 K HN 0.769 nan 8.250 nan 0.000 0.482 68 R N 0.836 121.048 120.500 -0.481 0.000 2.582 68 R HA 0.472 4.802 4.340 -0.016 0.000 0.271 68 R C 1.009 177.143 176.300 -0.276 0.000 1.078 68 R CA 0.245 56.077 56.100 -0.446 0.000 1.127 68 R CB 0.704 30.709 30.300 -0.493 0.000 1.038 68 R HN 0.315 nan 8.270 nan 0.000 0.500 69 G N 1.346 109.943 108.800 -0.337 0.000 2.828 69 G HA2 -0.193 3.758 3.960 -0.016 0.000 0.463 69 G HA3 -0.193 3.758 3.960 -0.016 0.000 0.463 69 G C -0.492 174.650 174.900 0.403 0.000 1.394 69 G CA -0.326 44.809 45.100 0.057 0.000 0.862 69 G HN 0.757 nan 8.290 nan 0.000 0.540 70 I N -2.170 118.657 120.570 0.429 0.000 2.466 70 I HA 0.731 4.891 4.170 -0.016 0.000 0.289 70 I C 0.082 176.446 176.117 0.411 0.000 1.026 70 I CA -1.175 60.357 61.300 0.387 0.000 1.078 70 I CB 1.645 39.812 38.000 0.278 0.000 1.249 70 I HN 0.571 nan 8.210 nan 0.000 0.429 71 L N 5.383 126.760 121.223 0.257 0.000 2.453 71 L HA 0.483 4.814 4.340 -0.016 0.000 0.261 71 L C 0.547 177.582 176.870 0.275 0.000 1.179 71 L CA -0.275 54.701 54.840 0.228 0.000 0.813 71 L CB 0.645 42.724 42.059 0.033 0.000 1.110 71 L HN 0.681 nan 8.230 nan 0.000 0.466 72 R N 0.843 121.560 120.500 0.363 0.000 2.754 72 R HA 0.157 4.487 4.340 -0.016 0.000 0.255 72 R C 0.575 177.016 176.300 0.235 0.000 1.723 72 R CA -0.302 55.945 56.100 0.246 0.000 1.596 72 R CB 0.301 30.723 30.300 0.203 0.000 1.424 72 R HN 0.511 nan 8.270 nan 0.000 0.662 73 K N 0.259 120.704 120.400 0.076 0.000 2.351 73 K HA -0.217 4.093 4.320 -0.016 0.000 0.204 73 K C 0.028 176.610 176.600 -0.028 0.000 1.041 73 K CA 1.840 57.978 56.287 -0.248 0.000 0.935 73 K CB -0.019 32.100 32.500 -0.635 0.000 0.734 73 K HN 0.389 nan 8.250 nan 0.000 0.486 74 D N -1.820 118.595 120.400 0.025 0.000 2.804 74 D HA 0.104 4.734 4.640 -0.016 0.000 0.209 74 D C -0.648 175.687 176.300 0.059 0.000 1.314 74 D CA -0.338 53.688 54.000 0.043 0.000 0.894 74 D CB 1.025 41.827 40.800 0.004 0.000 1.615 74 D HN -0.084 nan 8.370 nan 0.000 0.571 75 R N 1.443 121.987 120.500 0.074 0.000 2.325 75 R HA 0.272 4.602 4.340 -0.016 0.000 0.214 75 R C 1.365 177.695 176.300 0.049 0.000 0.961 75 R CA 0.561 56.703 56.100 0.070 0.000 1.086 75 R CB 0.310 30.655 30.300 0.075 0.000 1.037 75 R HN 0.612 nan 8.270 nan 0.000 0.493 76 G N 1.980 110.803 108.800 0.039 0.000 2.217 76 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.246 76 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.246 76 G C 0.152 175.067 174.900 0.026 0.000 0.990 76 G CA 0.332 45.449 45.100 0.028 0.000 0.627 76 G HN 0.544 nan 8.290 nan 0.000 0.522 77 D N -0.650 119.769 120.400 0.032 0.000 2.696 77 D HA 0.467 5.097 4.640 -0.016 0.000 0.269 77 D C 1.584 177.905 176.300 0.035 0.000 1.319 77 D CA 0.336 54.353 54.000 0.029 0.000 0.826 77 D CB -0.251 40.565 40.800 0.027 0.000 1.086 77 D HN 1.488 nan 8.370 nan 0.000 0.481 78 G N 0.339 109.161 108.800 0.036 0.000 2.353 78 G HA2 -0.299 3.651 3.960 -0.016 0.000 0.258 78 G HA3 -0.299 3.651 3.960 -0.016 0.000 0.258 78 G C 0.118 175.057 174.900 0.064 0.000 1.013 78 G CA 0.315 45.439 45.100 0.041 0.000 0.622 78 G HN 0.403 nan 8.290 nan 0.000 0.535 79 I N 2.414 123.025 120.570 0.069 0.000 2.396 79 I HA 0.608 4.768 4.170 -0.016 0.000 0.289 79 I C 1.125 177.315 176.117 0.122 0.000 1.056 79 I CA -0.485 60.870 61.300 0.092 0.000 1.365 79 I CB 0.325 38.369 38.000 0.074 0.000 1.407 79 I HN 0.424 nan 8.210 nan 0.000 0.509 80 A N 6.342 129.266 122.820 0.173 0.000 2.257 80 A HA 0.721 5.032 4.320 -0.016 0.000 0.289 80 A C -0.134 177.594 177.584 0.241 0.000 1.095 80 A CA -0.212 51.974 52.037 0.248 0.000 0.836 80 A CB 0.785 20.031 19.000 0.410 0.000 1.111 80 A HN 0.770 nan 8.150 nan 0.000 0.497 81 D N -2.902 117.667 120.400 0.281 0.000 2.779 81 D HA 0.419 5.049 4.640 -0.016 0.000 0.331 81 D C -1.626 174.881 176.300 0.344 0.000 1.331 81 D CA -0.356 53.807 54.000 0.271 0.000 0.866 81 D CB 0.716 41.637 40.800 0.202 0.000 1.409 81 D HN 0.685 nan 8.370 nan 0.000 0.486 82 Y N 0.432 120.846 120.300 0.189 0.000 2.278 82 Y HA 0.469 5.008 4.550 -0.018 0.000 0.328 82 Y C -1.545 174.470 175.900 0.191 0.000 1.166 82 Y CA -0.653 57.562 58.100 0.192 0.000 1.211 82 Y CB 0.950 39.519 38.460 0.181 0.000 1.167 82 Y HN 0.475 nan 8.280 nan 0.000 0.434 83 R N 6.606 127.121 120.500 0.024 0.000 2.445 83 R HA 0.714 5.044 4.340 -0.016 0.000 0.308 83 R C -1.045 175.022 176.300 -0.388 0.000 0.961 83 R CA -0.924 55.017 56.100 -0.265 0.000 0.862 83 R CB 2.082 32.246 30.300 -0.226 0.000 1.144 83 R HN 0.620 nan 8.270 nan 0.000 0.447 84 I N 3.984 124.242 120.570 -0.520 0.000 2.428 84 I HA 0.258 4.419 4.170 -0.016 0.000 0.279 84 I C -0.777 175.175 176.117 -0.275 0.000 1.040 84 I CA -0.743 60.348 61.300 -0.349 0.000 1.171 84 I CB 0.405 38.219 38.000 -0.311 0.000 1.312 84 I HN 0.420 nan 8.210 nan 0.000 0.470 85 Y N 3.476 123.799 120.300 0.039 0.000 2.354 85 Y HA 0.711 5.252 4.550 -0.015 0.000 0.322 85 Y C 1.035 177.006 175.900 0.119 0.000 1.253 85 Y CA -0.408 57.714 58.100 0.037 0.000 1.272 85 Y CB 1.556 40.046 38.460 0.050 0.000 1.255 85 Y HN 0.689 nan 8.280 nan 0.000 0.500 86 G N -0.001 108.907 108.800 0.181 0.000 2.911 86 G HA2 -0.102 3.849 3.960 -0.016 0.000 0.686 86 G HA3 -0.102 3.849 3.960 -0.016 0.000 0.686 86 G C 0.471 175.357 174.900 -0.024 0.000 1.136 86 G CA -0.320 44.808 45.100 0.047 0.000 0.764 86 G HN 1.050 nan 8.290 nan 0.000 0.626 87 S N 0.285 115.936 115.700 -0.082 0.000 2.442 87 S HA -0.114 4.347 4.470 -0.016 0.000 0.236 87 S C 2.246 176.808 174.600 -0.063 0.000 1.007 87 S CA 2.400 60.551 58.200 -0.081 0.000 0.965 87 S CB -0.355 62.782 63.200 -0.105 0.000 0.773 87 S HN 1.197 nan 8.310 nan 0.000 0.504 88 T N 2.188 116.677 114.554 -0.108 0.000 2.614 88 T HA -0.121 4.219 4.350 -0.016 0.000 0.263 88 T C 1.695 176.334 174.700 -0.100 0.000 1.055 88 T CA 1.646 63.660 62.100 -0.144 0.000 1.162 88 T CB -0.787 67.921 68.868 -0.266 0.000 0.863 88 T HN 0.537 nan 8.240 nan 0.000 0.414 89 H N 1.014 120.088 119.070 0.005 0.000 2.319 89 H HA -0.008 4.539 4.556 -0.016 0.000 0.299 89 H C 2.336 177.658 175.328 -0.010 0.000 1.092 89 H CA 1.130 57.179 56.048 0.002 0.000 1.302 89 H CB -0.730 29.034 29.762 0.004 0.000 1.373 89 H HN 0.166 nan 8.280 nan 0.000 0.497 90 L N 0.900 122.183 121.223 0.100 0.000 2.093 90 L HA -0.129 4.201 4.340 -0.016 0.000 0.208 90 L C 2.575 179.457 176.870 0.019 0.000 1.085 90 L CA 1.729 56.589 54.840 0.033 0.000 0.755 90 L CB -0.804 41.246 42.059 -0.015 0.000 0.904 90 L HN 0.288 nan 8.230 nan 0.000 0.435 91 S N -1.645 114.061 115.700 0.010 0.000 2.515 91 S HA 0.016 4.477 4.470 -0.016 0.000 0.231 91 S C 1.868 176.479 174.600 0.019 0.000 0.987 91 S CA 0.563 58.768 58.200 0.008 0.000 0.936 91 S CB -0.444 62.756 63.200 -0.001 0.000 0.766 91 S HN 0.403 nan 8.310 nan 0.000 0.528 92 I N 0.527 121.117 120.570 0.033 0.000 2.494 92 I HA 0.068 4.228 4.170 -0.016 0.000 0.250 92 I C 2.215 178.360 176.117 0.047 0.000 1.112 92 I CA 0.743 62.068 61.300 0.040 0.000 1.438 92 I CB -0.199 37.832 38.000 0.052 0.000 1.111 92 I HN 0.258 nan 8.210 nan 0.000 0.431 93 I N 0.814 121.417 120.570 0.055 0.000 2.235 93 I HA -0.233 3.927 4.170 -0.016 0.000 0.241 93 I C 2.487 178.637 176.117 0.056 0.000 1.085 93 I CA 1.192 62.529 61.300 0.062 0.000 1.378 93 I CB -0.213 37.827 38.000 0.066 0.000 1.076 93 I HN 0.119 nan 8.210 nan 0.000 0.415 94 L N 0.730 121.975 121.223 0.036 0.000 2.013 94 L HA -0.192 4.138 4.340 -0.016 0.000 0.212 94 L C -0.322 176.564 176.870 0.026 0.000 1.073 94 L CA 1.809 56.664 54.840 0.026 0.000 0.753 94 L CB -2.276 39.785 42.059 0.003 0.000 0.890 94 L HN 0.209 nan 8.230 nan 0.000 0.432 95 P HA -0.154 nan 4.420 nan 0.000 0.218 95 P C 0.916 178.226 177.300 0.018 0.000 1.148 95 P CA 1.355 64.461 63.100 0.010 0.000 0.822 95 P CB -0.035 31.671 31.700 0.011 0.000 0.784 96 D N -1.161 119.271 120.400 0.052 0.000 2.219 96 D HA -0.050 4.580 4.640 -0.016 0.000 0.205 96 D C 1.854 178.247 176.300 0.155 0.000 0.970 96 D CA 0.985 55.043 54.000 0.097 0.000 0.851 96 D CB -0.216 40.649 40.800 0.109 0.000 0.943 96 D HN 0.235 nan 8.370 nan 0.000 0.488 97 L N -0.218 121.082 121.223 0.128 0.000 2.408 97 L HA 0.027 4.358 4.340 -0.016 0.000 0.215 97 L C 2.360 179.285 176.870 0.093 0.000 1.081 97 L CA 0.109 55.056 54.840 0.177 0.000 0.840 97 L CB -0.060 42.090 42.059 0.151 0.000 1.002 97 L HN -0.141 nan 8.230 nan 0.000 0.468 98 V N 1.027 120.948 119.914 0.012 0.000 2.324 98 V HA -0.187 3.923 4.120 -0.016 0.000 0.250 98 V C -0.285 175.749 176.094 -0.101 0.000 1.060 98 V CA 2.071 64.351 62.300 -0.033 0.000 1.042 98 V CB -1.745 30.054 31.823 -0.040 0.000 0.650 98 V HN 0.362 nan 8.190 nan 0.000 0.450 99 P HA -0.099 nan 4.420 nan 0.000 0.225 99 P C 0.847 177.876 177.300 -0.452 0.000 1.148 99 P CA 1.385 64.243 63.100 -0.403 0.000 0.779 99 P CB -0.101 31.218 31.700 -0.636 0.000 0.780 100 Y N -1.974 118.337 120.300 0.019 0.000 2.444 100 Y HA 0.265 4.804 4.550 -0.018 0.000 0.249 100 Y C 1.141 177.049 175.900 0.013 0.000 1.134 100 Y CA -0.615 57.498 58.100 0.022 0.000 1.261 100 Y CB -0.545 37.938 38.460 0.037 0.000 1.143 100 Y HN -0.181 nan 8.280 nan 0.000 0.523 101 L N 0.761 122.046 121.223 0.104 0.000 2.397 101 L HA 0.233 4.563 4.340 -0.016 0.000 0.271 101 L C 1.034 177.920 176.870 0.026 0.000 1.148 101 L CA 0.330 55.204 54.840 0.057 0.000 0.825 101 L CB 1.179 43.253 42.059 0.026 0.000 1.117 101 L HN 0.164 nan 8.230 nan 0.000 0.456 102 R N 2.277 122.786 120.500 0.015 0.000 2.207 102 R HA 0.263 4.593 4.340 -0.016 0.000 0.184 102 R C 1.788 178.080 176.300 -0.013 0.000 1.280 102 R CA 0.018 56.120 56.100 0.002 0.000 1.166 102 R CB -0.078 30.227 30.300 0.007 0.000 1.116 102 R HN 0.500 nan 8.270 nan 0.000 0.494 103 I N 1.522 122.080 120.570 -0.020 0.000 2.252 103 I HA -0.197 3.963 4.170 -0.016 0.000 0.245 103 I C 1.237 177.333 176.117 -0.035 0.000 1.102 103 I CA 1.504 62.786 61.300 -0.030 0.000 1.385 103 I CB -0.049 37.928 38.000 -0.039 0.000 1.064 103 I HN 0.095 nan 8.210 nan 0.000 0.414 104 K N 0.380 120.756 120.400 -0.039 0.000 2.440 104 K HA 0.070 4.380 4.320 -0.016 0.000 0.206 104 K C 1.554 178.132 176.600 -0.036 0.000 1.025 104 K CA -0.146 56.115 56.287 -0.045 0.000 1.135 104 K CB 0.435 32.895 32.500 -0.065 0.000 0.856 104 K HN 0.122 nan 8.250 nan 0.000 0.502 105 K N 2.130 122.513 120.400 -0.028 0.000 2.009 105 K HA -0.190 4.120 4.320 -0.016 0.000 0.210 105 K C 1.408 177.990 176.600 -0.030 0.000 1.049 105 K CA 1.605 57.876 56.287 -0.025 0.000 0.929 105 K CB 0.170 32.656 32.500 -0.023 0.000 0.714 105 K HN -0.009 nan 8.250 nan 0.000 0.440 106 K N 0.455 120.836 120.400 -0.032 0.000 2.000 106 K HA -0.258 4.053 4.320 -0.016 0.000 0.218 106 K C 2.308 178.889 176.600 -0.031 0.000 1.053 106 K CA 2.406 58.672 56.287 -0.035 0.000 0.946 106 K CB -0.239 32.240 32.500 -0.035 0.000 0.723 106 K HN 0.145 nan 8.250 nan 0.000 0.446 107 Q N -0.104 119.678 119.800 -0.030 0.000 2.156 107 Q HA -0.238 4.092 4.340 -0.016 0.000 0.211 107 Q C 1.971 177.952 176.000 -0.031 0.000 0.995 107 Q CA 2.254 58.040 55.803 -0.028 0.000 0.877 107 Q CB -0.381 28.339 28.738 -0.030 0.000 0.920 107 Q HN 0.454 nan 8.270 nan 0.000 0.416 108 A N -0.074 122.725 122.820 -0.034 0.000 2.015 108 A HA -0.163 4.147 4.320 -0.016 0.000 0.219 108 A C 1.617 179.189 177.584 -0.020 0.000 1.163 108 A CA 1.620 53.637 52.037 -0.033 0.000 0.646 108 A CB -0.436 18.547 19.000 -0.029 0.000 0.806 108 A HN 0.477 nan 8.150 nan 0.000 0.448 109 N N -1.086 117.603 118.700 -0.018 0.000 2.290 109 N HA -0.056 4.675 4.740 -0.016 0.000 0.179 109 N C 1.863 177.385 175.510 0.020 0.000 1.016 109 N CA 0.445 53.490 53.050 -0.008 0.000 0.871 109 N CB -0.047 38.423 38.487 -0.029 0.000 0.987 109 N HN 0.179 nan 8.380 nan 0.000 0.431 110 R N 1.216 121.722 120.500 0.010 0.000 2.096 110 R HA -0.085 4.245 4.340 -0.016 0.000 0.240 110 R C 1.989 178.329 176.300 0.066 0.000 1.139 110 R CA 0.930 57.061 56.100 0.051 0.000 0.952 110 R CB -1.099 29.212 30.300 0.018 0.000 0.854 110 R HN 0.308 nan 8.270 nan 0.000 0.436 111 I N 0.848 121.424 120.570 0.011 0.000 2.118 111 I HA -0.278 3.882 4.170 -0.016 0.000 0.241 111 I C 2.344 178.459 176.117 -0.004 0.000 1.070 111 I CA 1.167 62.456 61.300 -0.018 0.000 1.327 111 I CB -0.905 37.063 38.000 -0.052 0.000 1.034 111 I HN 0.077 nan 8.210 nan 0.000 0.405 112 L N 0.248 121.480 121.223 0.014 0.000 2.079 112 L HA -0.250 4.081 4.340 -0.016 0.000 0.210 112 L C 2.668 179.574 176.870 0.060 0.000 1.081 112 L CA 1.788 56.643 54.840 0.025 0.000 0.752 112 L CB -1.352 40.723 42.059 0.027 0.000 0.896 112 L HN 0.371 nan 8.230 nan 0.000 0.433 113 H N -0.724 118.332 119.070 -0.022 0.000 2.299 113 H HA -0.119 4.427 4.556 -0.017 0.000 0.302 113 H C 2.402 177.726 175.328 -0.007 0.000 1.078 113 H CA 1.853 57.892 56.048 -0.015 0.000 1.323 113 H CB 0.201 29.951 29.762 -0.020 0.000 1.381 113 H HN 0.260 nan 8.280 nan 0.000 0.498 114 I N 1.070 121.594 120.570 -0.076 0.000 2.185 114 I HA -0.340 3.820 4.170 -0.016 0.000 0.246 114 I C 2.556 178.630 176.117 -0.071 0.000 1.088 114 I CA 1.296 62.529 61.300 -0.111 0.000 1.347 114 I CB -0.275 37.688 38.000 -0.062 0.000 1.041 114 I HN 0.327 nan 8.210 nan 0.000 0.415 115 I N 0.631 121.171 120.570 -0.050 0.000 2.264 115 I HA -0.296 3.865 4.170 -0.016 0.000 0.248 115 I C 2.129 178.248 176.117 0.004 0.000 1.111 115 I CA 1.224 62.509 61.300 -0.025 0.000 1.382 115 I CB -0.670 37.312 38.000 -0.030 0.000 1.060 115 I HN 0.353 nan 8.210 nan 0.000 0.418 116 N N 1.145 119.827 118.700 -0.030 0.000 2.188 116 N HA -0.079 4.651 4.740 -0.016 0.000 0.184 116 N C 1.757 177.246 175.510 -0.036 0.000 1.018 116 N CA 1.265 54.299 53.050 -0.026 0.000 0.858 116 N CB -0.161 38.309 38.487 -0.027 0.000 0.989 116 N HN 0.387 nan 8.380 nan 0.000 0.426 117 L N -0.961 120.209 121.223 -0.089 0.000 2.592 117 L HA 0.116 4.446 4.340 -0.016 0.000 0.227 117 L C 1.783 178.649 176.870 -0.007 0.000 1.127 117 L CA -0.041 54.751 54.840 -0.080 0.000 0.884 117 L CB -0.310 41.642 42.059 -0.178 0.000 1.065 117 L HN -0.003 nan 8.230 nan 0.000 0.457 118 Y N 2.581 122.832 120.300 -0.082 0.000 2.200 118 Y HA -0.078 4.463 4.550 -0.015 0.000 0.290 118 Y C -0.348 175.552 175.900 0.001 0.000 1.137 118 Y CA 1.388 59.459 58.100 -0.048 0.000 1.163 118 Y CB -1.066 37.372 38.460 -0.036 0.000 0.988 118 Y HN 0.126 nan 8.280 nan 0.000 0.518 119 P HA -0.133 nan 4.420 nan 0.000 0.218 119 P C 1.316 178.571 177.300 -0.075 0.000 1.149 119 P CA 1.501 64.575 63.100 -0.043 0.000 0.817 119 P CB 0.086 31.799 31.700 0.022 0.000 0.785 120 Q N -1.053 118.715 119.800 -0.053 0.000 2.269 120 Q HA 0.134 4.465 4.340 -0.016 0.000 0.201 120 Q C 2.030 178.008 176.000 -0.036 0.000 0.946 120 Q CA 1.155 56.936 55.803 -0.037 0.000 0.877 120 Q CB -0.977 27.750 28.738 -0.018 0.000 0.963 120 Q HN 0.171 nan 8.270 nan 0.000 0.472 121 A N 0.028 122.810 122.820 -0.064 0.000 2.123 121 A HA -0.113 4.197 4.320 -0.016 0.000 0.214 121 A C 1.990 179.607 177.584 0.055 0.000 1.152 121 A CA 0.916 52.952 52.037 -0.003 0.000 0.728 121 A CB -0.146 18.825 19.000 -0.048 0.000 0.814 121 A HN 0.226 nan 8.150 nan 0.000 0.464 122 Q N 0.799 120.527 119.800 -0.119 0.000 1.978 122 Q HA -0.185 4.145 4.340 -0.016 0.000 0.211 122 Q C 0.175 176.181 176.000 0.010 0.000 1.013 122 Q CA 2.112 57.849 55.803 -0.110 0.000 0.869 122 Q CB -0.213 28.406 28.738 -0.199 0.000 0.953 122 Q HN 0.395 nan 8.270 nan 0.000 0.415 123 K N 0.633 121.017 120.400 -0.027 0.000 2.778 123 K HA 0.301 4.612 4.320 -0.016 0.000 0.238 123 K C -0.966 175.622 176.600 -0.020 0.000 1.233 123 K CA -0.089 56.175 56.287 -0.038 0.000 1.195 123 K CB 0.379 32.846 32.500 -0.054 0.000 1.743 123 K HN 0.117 nan 8.250 nan 0.000 0.418 124 N N 0.663 119.377 118.700 0.022 0.000 2.969 124 N HA 0.147 4.877 4.740 -0.016 0.000 0.230 124 N C -2.543 173.029 175.510 0.104 0.000 1.397 124 N CA -1.486 51.586 53.050 0.036 0.000 0.762 124 N CB 1.265 39.777 38.487 0.040 0.000 1.495 124 N HN -0.073 nan 8.380 nan 0.000 0.583 125 P HA -0.210 nan 4.420 nan 0.000 0.218 125 P C 1.482 178.957 177.300 0.293 0.000 1.152 125 P CA 1.832 64.981 63.100 0.082 0.000 0.857 125 P CB 0.306 31.849 31.700 -0.263 0.000 0.787 126 S N -0.854 114.952 115.700 0.177 0.000 2.368 126 S HA -0.139 4.322 4.470 -0.016 0.000 0.224 126 S C 1.883 176.603 174.600 0.199 0.000 1.029 126 S CA 1.093 59.404 58.200 0.184 0.000 0.988 126 S CB -0.890 62.378 63.200 0.114 0.000 0.838 126 S HN 0.134 nan 8.310 nan 0.000 0.462 127 K N -0.071 120.430 120.400 0.168 0.000 2.103 127 K HA 0.125 4.436 4.320 -0.016 0.000 0.204 127 K C 1.810 178.514 176.600 0.173 0.000 1.052 127 K CA 1.020 57.389 56.287 0.135 0.000 0.945 127 K CB -0.356 32.193 32.500 0.081 0.000 0.722 127 K HN 0.443 nan 8.250 nan 0.000 0.443 128 F N 1.682 121.699 119.950 0.112 0.000 2.307 128 F HA -0.165 4.352 4.527 -0.016 0.000 0.301 128 F C 1.653 177.544 175.800 0.152 0.000 1.076 128 F CA 0.959 59.042 58.000 0.139 0.000 1.383 128 F CB 0.106 39.229 39.000 0.205 0.000 1.055 128 F HN -0.064 nan 8.300 nan 0.000 0.526 129 L N -0.539 120.902 121.223 0.363 0.000 2.095 129 L HA -0.174 4.156 4.340 -0.016 0.000 0.204 129 L C 2.108 179.139 176.870 0.267 0.000 1.080 129 L CA 1.026 56.039 54.840 0.287 0.000 0.759 129 L CB -0.692 41.524 42.059 0.262 0.000 0.914 129 L HN -0.028 nan 8.230 nan 0.000 0.439 130 D N 0.195 120.704 120.400 0.183 0.000 2.106 130 D HA -0.241 4.389 4.640 -0.016 0.000 0.191 130 D C 2.128 178.441 176.300 0.021 0.000 0.997 130 D CA 1.302 55.351 54.000 0.083 0.000 0.834 130 D CB -0.310 40.523 40.800 0.056 0.000 0.956 130 D HN 0.103 nan 8.370 nan 0.000 0.448 131 L N 0.375 121.577 121.223 -0.034 0.000 2.079 131 L HA -0.154 4.176 4.340 -0.016 0.000 0.210 131 L C 2.275 179.076 176.870 -0.115 0.000 1.081 131 L CA 1.064 55.833 54.840 -0.118 0.000 0.752 131 L CB -0.115 41.798 42.059 -0.244 0.000 0.896 131 L HN -0.080 nan 8.230 nan 0.000 0.433 132 V N -1.191 118.664 119.914 -0.098 0.000 3.141 132 V HA -0.210 3.901 4.120 -0.016 0.000 0.265 132 V C 2.396 178.517 176.094 0.044 0.000 1.126 132 V CA 1.248 63.525 62.300 -0.039 0.000 1.141 132 V CB -0.352 31.474 31.823 0.006 0.000 0.743 132 V HN 0.413 nan 8.190 nan 0.000 0.492 133 K N 0.440 120.871 120.400 0.051 0.000 2.044 133 K HA -0.021 4.289 4.320 -0.016 0.000 0.204 133 K C 1.961 178.545 176.600 -0.026 0.000 1.049 133 K CA 1.290 57.563 56.287 -0.023 0.000 0.945 133 K CB -0.145 32.249 32.500 -0.177 0.000 0.724 133 K HN 0.399 nan 8.250 nan 0.000 0.440 134 I N 0.539 121.104 120.570 -0.009 0.000 2.264 134 I HA -0.280 3.881 4.170 -0.016 0.000 0.248 134 I C 2.040 178.159 176.117 0.004 0.000 1.111 134 I CA 0.882 62.191 61.300 0.015 0.000 1.382 134 I CB -0.384 37.658 38.000 0.069 0.000 1.060 134 I HN -0.026 nan 8.210 nan 0.000 0.418 135 V N 0.988 120.899 119.914 -0.006 0.000 2.392 135 V HA -0.310 3.801 4.120 -0.016 0.000 0.249 135 V C 2.128 178.227 176.094 0.008 0.000 1.059 135 V CA 2.087 64.385 62.300 -0.002 0.000 1.051 135 V CB -0.650 31.166 31.823 -0.012 0.000 0.658 135 V HN 0.407 nan 8.190 nan 0.000 0.455 136 D N -0.376 120.028 120.400 0.007 0.000 2.084 136 D HA -0.153 4.477 4.640 -0.016 0.000 0.196 136 D C 1.986 178.284 176.300 -0.003 0.000 0.985 136 D CA 1.518 55.522 54.000 0.007 0.000 0.826 136 D CB -0.411 40.396 40.800 0.012 0.000 0.978 136 D HN 0.456 nan 8.370 nan 0.000 0.456 137 D N 0.222 120.614 120.400 -0.013 0.000 2.116 137 D HA -0.145 4.486 4.640 -0.016 0.000 0.193 137 D C 2.096 178.389 176.300 -0.011 0.000 0.998 137 D CA 0.866 54.855 54.000 -0.019 0.000 0.836 137 D CB -0.266 40.519 40.800 -0.026 0.000 0.951 137 D HN -0.017 nan 8.370 nan 0.000 0.449 138 V N 0.622 120.535 119.914 -0.002 0.000 2.220 138 V HA -0.332 3.778 4.120 -0.016 0.000 0.250 138 V C 2.580 178.681 176.094 0.011 0.000 1.056 138 V CA 2.533 64.835 62.300 0.004 0.000 1.016 138 V CB -0.763 31.066 31.823 0.011 0.000 0.639 138 V HN 0.400 nan 8.190 nan 0.000 0.446 139 Q N -0.314 119.497 119.800 0.018 0.000 2.291 139 Q HA -0.190 4.140 4.340 -0.016 0.000 0.206 139 Q C 1.995 177.995 176.000 0.001 0.000 0.976 139 Q CA 1.334 57.148 55.803 0.018 0.000 0.875 139 Q CB -0.347 28.404 28.738 0.022 0.000 0.927 139 Q HN 0.648 nan 8.270 nan 0.000 0.450 140 N N 1.068 119.766 118.700 -0.004 0.000 2.135 140 N HA -0.077 4.653 4.740 -0.016 0.000 0.186 140 N C 1.823 177.324 175.510 -0.015 0.000 1.027 140 N CA 0.873 53.916 53.050 -0.011 0.000 0.849 140 N CB -0.331 38.148 38.487 -0.014 0.000 1.002 140 N HN 0.193 nan 8.380 nan 0.000 0.425 141 L N 0.911 122.125 121.223 -0.015 0.000 2.089 141 L HA -0.187 4.143 4.340 -0.016 0.000 0.213 141 L C 0.631 177.489 176.870 -0.020 0.000 1.079 141 L CA 1.047 55.875 54.840 -0.019 0.000 0.758 141 L CB -0.441 41.606 42.059 -0.019 0.000 0.891 141 L HN 0.173 nan 8.230 nan 0.000 0.433 142 N N 0.780 119.470 118.700 -0.016 0.000 2.441 142 N HA 0.094 4.824 4.740 -0.016 0.000 0.225 142 N C -0.309 175.185 175.510 -0.028 0.000 1.208 142 N CA 0.463 53.499 53.050 -0.023 0.000 0.847 142 N CB 0.197 38.673 38.487 -0.018 0.000 1.121 142 N HN 0.428 nan 8.380 nan 0.000 0.479 143 K N -0.156 120.230 120.400 -0.025 0.000 2.433 143 K HA 0.415 4.726 4.320 -0.016 0.000 0.252 143 K C -0.160 176.426 176.600 -0.023 0.000 1.015 143 K CA -0.766 55.507 56.287 -0.024 0.000 0.860 143 K CB 2.338 34.826 32.500 -0.019 0.000 1.359 143 K HN -0.119 nan 8.250 nan 0.000 0.452 144 R N 0.423 120.910 120.500 -0.022 0.000 2.438 144 R HA 0.127 4.457 4.340 -0.016 0.000 0.287 144 R C 0.821 177.110 176.300 -0.017 0.000 1.077 144 R CA 0.121 56.209 56.100 -0.019 0.000 1.034 144 R CB 0.821 31.110 30.300 -0.018 0.000 0.993 144 R HN 0.831 nan 8.270 nan 0.000 0.459 145 A N 2.890 125.700 122.820 -0.017 0.000 2.234 145 A HA -0.169 4.141 4.320 -0.016 0.000 0.216 145 A C 1.145 178.721 177.584 -0.013 0.000 1.167 145 A CA 1.798 53.825 52.037 -0.015 0.000 0.698 145 A CB -0.343 18.648 19.000 -0.015 0.000 0.779 145 A HN 0.904 nan 8.150 nan 0.000 0.475 146 D N -1.395 118.997 120.400 -0.013 0.000 2.398 146 D HA 0.077 4.707 4.640 -0.016 0.000 0.210 146 D C 0.418 176.712 176.300 -0.011 0.000 1.094 146 D CA -0.122 53.871 54.000 -0.011 0.000 0.839 146 D CB 0.031 40.824 40.800 -0.011 0.000 0.963 146 D HN 0.513 nan 8.370 nan 0.000 0.506 147 E N 0.194 120.387 120.200 -0.012 0.000 2.314 147 E HA 0.325 4.665 4.350 -0.016 0.000 0.262 147 E C -0.579 176.015 176.600 -0.010 0.000 1.093 147 E CA -0.850 55.543 56.400 -0.012 0.000 0.908 147 E CB 1.314 31.006 29.700 -0.015 0.000 1.091 147 E HN -0.013 nan 8.360 nan 0.000 0.425 148 L N 2.794 124.012 121.223 -0.009 0.000 2.477 148 L HA 0.024 4.354 4.340 -0.016 0.000 0.272 148 L C 0.234 177.100 176.870 -0.007 0.000 1.157 148 L CA 0.905 55.741 54.840 -0.007 0.000 0.889 148 L CB 0.064 42.119 42.059 -0.006 0.000 1.158 148 L HN 0.273 nan 8.230 nan 0.000 0.473 149 K N 3.061 123.458 120.400 -0.005 0.000 2.363 149 K HA 0.123 4.433 4.320 -0.016 0.000 0.289 149 K C 0.492 177.091 176.600 -0.001 0.000 1.063 149 K CA -0.216 56.068 56.287 -0.005 0.000 0.967 149 K CB 0.437 32.933 32.500 -0.006 0.000 0.987 149 K HN 0.612 nan 8.250 nan 0.000 0.473 150 S N 1.285 116.984 115.700 -0.001 0.000 2.536 150 S HA -0.144 4.317 4.470 -0.016 0.000 0.294 150 S C 0.862 175.468 174.600 0.010 0.000 1.289 150 S CA 0.698 58.899 58.200 0.003 0.000 1.035 150 S CB 0.232 63.434 63.200 0.004 0.000 0.783 150 S HN 0.701 nan 8.310 nan 0.000 0.497 151 T N 2.403 116.962 114.554 0.008 0.000 3.967 151 T HA 0.235 4.575 4.350 -0.016 0.000 0.262 151 T C 0.714 175.411 174.700 -0.005 0.000 0.966 151 T CA -0.589 61.521 62.100 0.017 0.000 1.169 151 T CB -0.521 68.353 68.868 0.010 0.000 1.038 151 T HN 0.481 nan 8.240 nan 0.000 0.541 152 N N 0.392 119.088 118.700 -0.007 0.000 2.270 152 N HA -0.041 4.689 4.740 -0.016 0.000 0.181 152 N C 1.280 176.745 175.510 -0.075 0.000 1.016 152 N CA 0.944 53.957 53.050 -0.062 0.000 0.870 152 N CB -0.118 38.335 38.487 -0.056 0.000 0.979 152 N HN 0.635 nan 8.380 nan 0.000 0.431 153 Y N 1.970 122.210 120.300 -0.100 0.000 2.200 153 Y HA -0.138 4.402 4.550 -0.017 0.000 0.290 153 Y C 1.467 177.303 175.900 -0.106 0.000 1.137 153 Y CA 1.527 59.568 58.100 -0.099 0.000 1.163 153 Y CB -0.078 38.346 38.460 -0.059 0.000 0.988 153 Y HN -0.075 nan 8.280 nan 0.000 0.518 154 D N -0.529 119.820 120.400 -0.084 0.000 2.249 154 D HA -0.013 4.617 4.640 -0.016 0.000 0.205 154 D C 2.025 178.215 176.300 -0.183 0.000 0.962 154 D CA 0.940 54.856 54.000 -0.140 0.000 0.860 154 D CB -0.086 40.727 40.800 0.021 0.000 0.955 154 D HN 0.370 nan 8.370 nan 0.000 0.505 155 R N -0.255 120.144 120.500 -0.169 0.000 2.210 155 R HA 0.155 4.485 4.340 -0.016 0.000 0.203 155 R C 1.865 178.018 176.300 -0.245 0.000 1.010 155 R CA 0.021 56.026 56.100 -0.159 0.000 1.008 155 R CB 0.311 30.545 30.300 -0.109 0.000 0.923 155 R HN 0.101 nan 8.270 nan 0.000 0.469 156 L N 0.512 121.506 121.223 -0.383 0.000 2.095 156 L HA -0.056 4.274 4.340 -0.016 0.000 0.204 156 L C 2.151 178.595 176.870 -0.710 0.000 1.080 156 L CA 1.102 55.578 54.840 -0.607 0.000 0.759 156 L CB -0.651 40.979 42.059 -0.714 0.000 0.914 156 L HN 0.211 nan 8.230 nan 0.000 0.439 157 L N 0.620 121.486 121.223 -0.596 0.000 1.943 157 L HA -0.260 4.071 4.340 -0.016 0.000 0.215 157 L C 2.457 179.221 176.870 -0.176 0.000 1.074 157 L CA 2.069 56.664 54.840 -0.410 0.000 0.759 157 L CB -0.608 41.156 42.059 -0.492 0.000 0.888 157 L HN 0.174 nan 8.230 nan 0.000 0.433 158 E N 0.083 120.185 120.200 -0.163 0.000 2.196 158 E HA -0.385 3.956 4.350 -0.016 0.000 0.222 158 E C 2.111 178.704 176.600 -0.012 0.000 1.072 158 E CA 2.398 58.755 56.400 -0.070 0.000 0.902 158 E CB -0.434 29.222 29.700 -0.073 0.000 0.780 158 E HN 0.731 nan 8.360 nan 0.000 0.467 159 E N -1.783 118.404 120.200 -0.022 0.000 2.152 159 E HA -0.140 4.200 4.350 -0.016 0.000 0.192 159 E C 1.743 178.491 176.600 0.247 0.000 0.983 159 E CA 0.747 57.197 56.400 0.083 0.000 0.818 159 E CB -0.219 29.526 29.700 0.074 0.000 0.758 159 E HN 0.293 nan 8.360 nan 0.000 0.467 160 F N 0.986 120.920 119.950 -0.026 0.000 2.259 160 F HA -0.010 4.508 4.527 -0.015 0.000 0.298 160 F C 2.033 177.821 175.800 -0.021 0.000 1.088 160 F CA 0.654 58.640 58.000 -0.023 0.000 1.358 160 F CB -0.434 38.545 39.000 -0.035 0.000 1.040 160 F HN 0.086 nan 8.300 nan 0.000 0.505 161 L N -0.749 120.574 121.223 0.167 0.000 2.068 161 L HA -0.155 4.176 4.340 -0.016 0.000 0.204 161 L C 2.369 179.274 176.870 0.058 0.000 1.076 161 L CA 0.910 55.799 54.840 0.082 0.000 0.753 161 L CB -0.493 41.596 42.059 0.050 0.000 0.910 161 L HN -0.153 nan 8.230 nan 0.000 0.439 162 K N 0.471 120.908 120.400 0.061 0.000 2.360 162 K HA -0.092 4.218 4.320 -0.016 0.000 0.201 162 K C 1.329 177.955 176.600 0.043 0.000 1.046 162 K CA 1.145 57.459 56.287 0.045 0.000 0.940 162 K CB -0.212 32.315 32.500 0.045 0.000 0.748 162 K HN 0.287 nan 8.250 nan 0.000 0.465 163 A N -1.121 121.732 122.820 0.054 0.000 2.503 163 A HA 0.423 4.734 4.320 -0.016 0.000 0.263 163 A C 0.811 178.391 177.584 -0.006 0.000 1.258 163 A CA 0.232 52.285 52.037 0.026 0.000 0.936 163 A CB -0.196 18.827 19.000 0.038 0.000 1.070 163 A HN 0.205 nan 8.150 nan 0.000 0.522 164 G N 0.844 109.646 108.800 0.003 0.000 2.366 164 G HA2 -0.287 3.663 3.960 -0.016 0.000 0.299 164 G HA3 -0.287 3.663 3.960 -0.016 0.000 0.299 164 G C 0.475 175.348 174.900 -0.045 0.000 1.020 164 G CA 0.871 45.963 45.100 -0.013 0.000 1.026 164 G HN 0.591 nan 8.290 nan 0.000 0.512 165 K N -0.782 119.579 120.400 -0.065 0.000 2.373 165 K HA 0.549 4.859 4.320 -0.016 0.000 0.202 165 K C 0.658 177.216 176.600 -0.071 0.000 1.025 165 K CA -0.036 56.165 56.287 -0.143 0.000 1.115 165 K CB 0.765 33.041 32.500 -0.373 0.000 0.858 165 K HN 0.479 nan 8.250 nan 0.000 0.525 166 I N 0.000 120.566 120.570 -0.006 0.000 2.984 166 I HA 0.000 4.160 4.170 -0.016 0.000 0.288 166 I CA 0.000 61.313 61.300 0.023 0.000 1.566 166 I CB 0.000 38.035 38.000 0.058 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494