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 3mfg_1_A DATA FIRST_RESID 4 DATA SEQUENCE DNIKDLLDWY SSGSDTFTNS EVLDNSLGSM RIKNTDGSIS LIIFPSPYYS DATA SEQUENCE PAFTKGEKVD LNTKRTKKSQ HTSEGTYIHF QISGVTNTEK LPTPIELPLK DATA SEQUENCE VKVHGKDSPL KYWPKFDKKQ LAISTLDFEI RHQLTQIHGL YRSSDKTGGY DATA SEQUENCE WKITMNDGST YQSDLSKKFE YNTEKPPINI DEIKTIEAEI N 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.303 176.300 0.004 0.000 2.045 4 D CA 0.000 54.007 54.000 0.012 0.000 0.868 4 D CB 0.000 40.812 40.800 0.021 0.000 0.688 5 N N 1.292 119.991 118.700 -0.002 0.000 2.414 5 N HA 0.132 4.872 4.740 0.001 0.000 0.177 5 N C 1.417 176.896 175.510 -0.052 0.000 1.062 5 N CA 0.090 53.127 53.050 -0.022 0.000 0.890 5 N CB 0.265 38.741 38.487 -0.017 0.000 1.070 5 N HN 0.446 nan 8.380 nan 0.000 0.454 6 I N 2.175 122.728 120.570 -0.028 0.000 2.286 6 I HA -0.179 3.991 4.170 0.001 0.000 0.248 6 I C 2.541 178.629 176.117 -0.048 0.000 1.115 6 I CA 1.165 62.434 61.300 -0.051 0.000 1.392 6 I CB -1.253 36.787 38.000 0.066 0.000 1.065 6 I HN 0.197 nan 8.210 nan 0.000 0.418 7 K N 0.414 120.818 120.400 0.007 0.000 2.148 7 K HA -0.172 4.149 4.320 0.001 0.000 0.204 7 K C 1.691 178.307 176.600 0.028 0.000 1.050 7 K CA 1.729 58.037 56.287 0.034 0.000 0.942 7 K CB -0.749 31.776 32.500 0.042 0.000 0.724 7 K HN 0.363 nan 8.250 nan 0.000 0.446 8 D N 0.281 120.680 120.400 -0.001 0.000 2.162 8 D HA 0.014 4.655 4.640 0.001 0.000 0.203 8 D C 1.964 178.284 176.300 0.034 0.000 0.967 8 D CA 0.785 54.797 54.000 0.021 0.000 0.840 8 D CB 0.026 40.822 40.800 -0.007 0.000 0.972 8 D HN 0.375 nan 8.370 nan 0.000 0.482 9 L N 0.441 121.616 121.223 -0.080 0.000 2.131 9 L HA -0.160 4.180 4.340 0.001 0.000 0.210 9 L C 2.329 179.257 176.870 0.097 0.000 1.092 9 L CA 0.483 55.259 54.840 -0.107 0.000 0.759 9 L CB -0.242 41.418 42.059 -0.666 0.000 0.903 9 L HN 0.066 nan 8.230 nan 0.000 0.435 10 L N -0.370 120.891 121.223 0.064 0.000 2.044 10 L HA -0.145 4.196 4.340 0.001 0.000 0.205 10 L C 1.963 178.997 176.870 0.274 0.000 1.075 10 L CA 1.814 56.826 54.840 0.287 0.000 0.747 10 L CB -0.629 41.574 42.059 0.240 0.000 0.903 10 L HN 0.149 nan 8.230 nan 0.000 0.435 11 D N -1.050 119.466 120.400 0.193 0.000 2.144 11 D HA -0.263 4.378 4.640 0.001 0.000 0.199 11 D C 1.845 178.247 176.300 0.169 0.000 0.984 11 D CA 1.326 55.422 54.000 0.160 0.000 0.834 11 D CB -0.431 40.446 40.800 0.128 0.000 0.955 11 D HN 0.572 nan 8.370 nan 0.000 0.465 12 W N 0.356 121.651 121.300 -0.009 0.000 2.380 12 W HA -0.214 4.447 4.660 0.001 0.000 0.317 12 W C 1.412 177.864 176.519 -0.112 0.000 1.196 12 W CA 0.963 58.226 57.345 -0.136 0.000 1.307 12 W CB -0.438 28.857 29.460 -0.275 0.000 1.157 12 W HN 0.016 nan 8.180 nan 0.000 0.483 13 Y N 0.997 121.521 120.300 0.372 0.000 2.517 13 Y HA -0.090 4.460 4.550 0.001 0.000 0.281 13 Y C 2.777 178.886 175.900 0.348 0.000 1.125 13 Y CA 1.511 59.819 58.100 0.346 0.000 1.283 13 Y CB -0.527 38.249 38.460 0.526 0.000 1.042 13 Y HN -0.074 nan 8.280 nan 0.000 0.547 14 S N -1.128 114.820 115.700 0.412 0.000 2.575 14 S HA 0.082 4.552 4.470 0.001 0.000 0.215 14 S C 0.830 175.586 174.600 0.261 0.000 0.966 14 S CA -0.072 58.348 58.200 0.366 0.000 0.911 14 S CB -0.580 62.764 63.200 0.240 0.000 0.780 14 S HN 0.216 nan 8.310 nan 0.000 0.514 15 S N 0.523 116.265 115.700 0.070 0.000 2.707 15 S HA 0.757 5.228 4.470 0.001 0.000 0.276 15 S C 0.694 175.178 174.600 -0.194 0.000 1.179 15 S CA -0.386 57.778 58.200 -0.060 0.000 0.992 15 S CB 0.436 63.552 63.200 -0.140 0.000 1.030 15 S HN 0.460 nan 8.310 nan 0.000 0.554 16 G N 0.277 108.947 108.800 -0.217 0.000 2.599 16 G HA2 0.489 4.450 3.960 0.001 0.000 0.264 16 G HA3 0.489 4.450 3.960 0.001 0.000 0.264 16 G C -0.177 174.471 174.900 -0.420 0.000 1.200 16 G CA -0.239 44.685 45.100 -0.293 0.000 0.896 16 G HN 1.229 nan 8.290 nan 0.000 0.536 17 S N -0.712 114.738 115.700 -0.416 0.000 2.638 17 S HA 0.566 5.037 4.470 0.001 0.000 0.302 17 S C -1.282 173.128 174.600 -0.317 0.000 1.096 17 S CA -0.986 56.926 58.200 -0.480 0.000 0.953 17 S CB 2.406 65.280 63.200 -0.543 0.000 1.107 17 S HN 0.417 nan 8.310 nan 0.000 0.503 18 D N 1.606 121.834 120.400 -0.287 0.000 2.232 18 D HA 0.439 5.080 4.640 0.001 0.000 0.242 18 D C -0.810 175.346 176.300 -0.239 0.000 1.093 18 D CA 0.099 53.907 54.000 -0.319 0.000 0.845 18 D CB 1.640 42.309 40.800 -0.219 0.000 1.124 18 D HN 0.525 nan 8.370 nan 0.000 0.467 19 T N 2.988 117.310 114.554 -0.387 0.000 2.842 19 T HA 0.386 4.737 4.350 0.001 0.000 0.308 19 T C -0.468 174.003 174.700 -0.382 0.000 1.041 19 T CA -0.448 61.520 62.100 -0.220 0.000 0.964 19 T CB 0.063 68.847 68.868 -0.141 0.000 0.972 19 T HN 0.073 nan 8.240 nan 0.000 0.460 20 F N 2.149 122.086 119.950 -0.022 0.000 2.508 20 F HA 0.623 5.150 4.527 0.001 0.000 0.325 20 F C 0.963 176.752 175.800 -0.018 0.000 1.090 20 F CA -0.834 57.152 58.000 -0.023 0.000 0.945 20 F CB 2.026 41.009 39.000 -0.027 0.000 1.156 20 F HN 0.409 nan 8.300 nan 0.000 0.463 21 T N -1.646 113.015 114.554 0.179 0.000 2.885 21 T HA 0.369 4.719 4.350 0.001 0.000 0.285 21 T C -0.325 174.416 174.700 0.068 0.000 1.019 21 T CA -1.006 61.146 62.100 0.087 0.000 1.010 21 T CB 1.126 70.020 68.868 0.045 0.000 1.022 21 T HN 0.682 nan 8.240 nan 0.000 0.466 22 N N 0.649 119.362 118.700 0.023 0.000 2.710 22 N HA -0.176 4.565 4.740 0.001 0.000 0.249 22 N C -0.177 175.326 175.510 -0.012 0.000 1.059 22 N CA 0.626 53.675 53.050 -0.003 0.000 0.720 22 N CB -1.246 37.244 38.487 0.004 0.000 0.983 22 N HN 0.653 nan 8.380 nan 0.000 0.544 23 S N 0.309 115.996 115.700 -0.022 0.000 2.596 23 S HA 0.136 4.607 4.470 0.001 0.000 0.260 23 S C 0.474 175.030 174.600 -0.074 0.000 1.336 23 S CA -0.354 57.809 58.200 -0.062 0.000 0.993 23 S CB 1.466 64.603 63.200 -0.105 0.000 0.923 23 S HN 0.288 nan 8.310 nan 0.000 0.567 24 E N 0.731 120.885 120.200 -0.076 0.000 2.210 24 E HA 0.380 4.730 4.350 0.001 0.000 0.266 24 E C -1.434 175.130 176.600 -0.060 0.000 0.883 24 E CA -0.691 55.673 56.400 -0.060 0.000 0.761 24 E CB 1.248 30.922 29.700 -0.042 0.000 1.156 24 E HN 0.346 nan 8.360 nan 0.000 0.412 25 V N 6.495 126.382 119.914 -0.045 0.000 2.479 25 V HA 0.015 4.136 4.120 0.001 0.000 0.281 25 V C 1.317 177.401 176.094 -0.018 0.000 1.031 25 V CA 0.303 62.588 62.300 -0.025 0.000 1.038 25 V CB 0.659 32.489 31.823 0.012 0.000 0.981 25 V HN 0.789 nan 8.190 nan 0.000 0.478 26 L N 2.629 123.837 121.223 -0.024 0.000 2.145 26 L HA 0.278 4.619 4.340 0.001 0.000 0.201 26 L C 0.556 177.420 176.870 -0.010 0.000 1.075 26 L CA 0.977 55.805 54.840 -0.021 0.000 0.773 26 L CB 0.103 42.143 42.059 -0.032 0.000 0.936 26 L HN 0.621 nan 8.230 nan 0.000 0.451 27 D N -0.796 119.600 120.400 -0.007 0.000 2.581 27 D HA 0.261 4.902 4.640 0.001 0.000 0.232 27 D C -1.115 175.187 176.300 0.005 0.000 1.143 27 D CA -0.320 53.680 54.000 -0.001 0.000 0.881 27 D CB 2.281 43.080 40.800 -0.002 0.000 1.500 27 D HN -0.167 nan 8.370 nan 0.000 0.458 28 N N 0.523 119.224 118.700 0.003 0.000 2.685 28 N HA 0.122 4.863 4.740 0.001 0.000 0.252 28 N C -1.263 174.240 175.510 -0.011 0.000 1.261 28 N CA -0.174 52.873 53.050 -0.005 0.000 0.768 28 N CB 0.912 39.395 38.487 -0.007 0.000 1.304 28 N HN 0.089 nan 8.380 nan 0.000 0.536 29 S N 0.938 116.638 115.700 -0.002 0.000 2.634 29 S HA 0.312 4.782 4.470 0.001 0.000 0.261 29 S C 0.138 174.735 174.600 -0.005 0.000 1.271 29 S CA -0.548 57.653 58.200 0.000 0.000 0.985 29 S CB 0.699 63.907 63.200 0.013 0.000 0.968 29 S HN 0.516 nan 8.310 nan 0.000 0.568 30 L N 2.028 123.250 121.223 -0.002 0.000 2.477 30 L HA 0.462 4.803 4.340 0.001 0.000 0.272 30 L C 1.179 178.063 176.870 0.023 0.000 1.157 30 L CA 1.499 56.338 54.840 -0.001 0.000 0.889 30 L CB -0.588 41.470 42.059 -0.002 0.000 1.158 30 L HN 0.908 nan 8.230 nan 0.000 0.473 31 G N 2.569 111.393 108.800 0.041 0.000 2.176 31 G HA2 -0.218 3.743 3.960 0.001 0.000 0.253 31 G HA3 -0.218 3.743 3.960 0.001 0.000 0.253 31 G C 0.142 175.134 174.900 0.153 0.000 0.979 31 G CA 0.421 45.576 45.100 0.092 0.000 0.641 31 G HN 1.411 nan 8.290 nan 0.000 0.530 32 S N -1.397 114.391 115.700 0.147 0.000 2.611 32 S HA 0.850 5.321 4.470 0.001 0.000 0.268 32 S C -0.926 173.762 174.600 0.146 0.000 1.156 32 S CA -0.565 57.755 58.200 0.201 0.000 0.817 32 S CB 2.118 65.388 63.200 0.117 0.000 1.122 32 S HN 0.690 nan 8.310 nan 0.000 0.466 33 M N 0.937 120.645 119.600 0.181 0.000 2.531 33 M HA 0.538 5.019 4.480 0.001 0.000 0.286 33 M C -0.979 175.360 176.300 0.066 0.000 1.232 33 M CA -0.456 54.901 55.300 0.095 0.000 0.877 33 M CB 2.972 35.633 32.600 0.103 0.000 1.726 33 M HN 0.862 nan 8.290 nan 0.000 0.463 34 R N 2.382 122.894 120.500 0.019 0.000 2.439 34 R HA 0.803 5.143 4.340 0.001 0.000 0.310 34 R C -1.984 174.294 176.300 -0.036 0.000 0.955 34 R CA -0.261 55.828 56.100 -0.018 0.000 0.853 34 R CB 1.199 31.485 30.300 -0.024 0.000 1.171 34 R HN 0.749 nan 8.270 nan 0.000 0.449 35 I N 2.887 123.416 120.570 -0.068 0.000 2.689 35 I HA 0.375 4.546 4.170 0.001 0.000 0.299 35 I C -0.678 175.360 176.117 -0.133 0.000 1.059 35 I CA -1.076 60.170 61.300 -0.090 0.000 1.055 35 I CB 2.462 40.407 38.000 -0.091 0.000 1.243 35 I HN 0.471 nan 8.210 nan 0.000 0.425 36 K N 4.510 124.835 120.400 -0.125 0.000 2.339 36 K HA 0.377 4.698 4.320 0.001 0.000 0.264 36 K C -0.866 175.638 176.600 -0.160 0.000 0.986 36 K CA -0.628 55.579 56.287 -0.134 0.000 0.866 36 K CB 0.810 33.258 32.500 -0.087 0.000 1.103 36 K HN 0.500 nan 8.250 nan 0.000 0.441 37 N N 1.611 120.168 118.700 -0.238 0.000 2.513 37 N HA -0.018 4.723 4.740 0.001 0.000 0.274 37 N C 0.976 176.433 175.510 -0.088 0.000 1.189 37 N CA 0.057 52.947 53.050 -0.267 0.000 0.975 37 N CB 1.463 39.541 38.487 -0.681 0.000 1.157 37 N HN 0.683 nan 8.380 nan 0.000 0.465 38 T N -2.723 111.828 114.554 -0.006 0.000 3.052 38 T HA -0.174 4.176 4.350 0.001 0.000 0.270 38 T C 0.638 175.372 174.700 0.056 0.000 1.147 38 T CA 0.972 63.092 62.100 0.032 0.000 1.089 38 T CB -0.226 68.675 68.868 0.055 0.000 0.875 38 T HN 0.587 nan 8.240 nan 0.000 0.541 39 D N 0.073 120.525 120.400 0.087 0.000 2.363 39 D HA 0.265 4.906 4.640 0.001 0.000 0.214 39 D C 1.575 177.917 176.300 0.071 0.000 1.093 39 D CA 0.267 54.330 54.000 0.105 0.000 0.837 39 D CB -0.571 40.344 40.800 0.192 0.000 0.948 39 D HN 0.512 nan 8.370 nan 0.000 0.507 40 G N 0.577 109.389 108.800 0.021 0.000 2.176 40 G HA2 -0.302 3.659 3.960 0.001 0.000 0.253 40 G HA3 -0.302 3.659 3.960 0.001 0.000 0.253 40 G C 0.435 175.322 174.900 -0.023 0.000 0.979 40 G CA 0.420 45.519 45.100 -0.002 0.000 0.641 40 G HN 0.828 nan 8.290 nan 0.000 0.530 41 S N -0.192 115.491 115.700 -0.028 0.000 2.579 41 S HA 0.655 5.126 4.470 0.001 0.000 0.275 41 S C 0.323 174.792 174.600 -0.218 0.000 1.345 41 S CA -0.399 57.726 58.200 -0.124 0.000 1.031 41 S CB 1.564 64.708 63.200 -0.094 0.000 0.892 41 S HN 0.571 nan 8.310 nan 0.000 0.529 42 I N 1.947 122.347 120.570 -0.282 0.000 2.377 42 I HA 0.258 4.428 4.170 0.001 0.000 0.293 42 I C -0.117 175.806 176.117 -0.324 0.000 0.987 42 I CA -0.444 60.697 61.300 -0.265 0.000 1.185 42 I CB 1.910 39.775 38.000 -0.224 0.000 1.341 42 I HN 0.598 nan 8.210 nan 0.000 0.455 43 S N 7.130 122.679 115.700 -0.253 0.000 2.438 43 S HA 0.508 4.979 4.470 0.001 0.000 0.316 43 S C -0.234 174.265 174.600 -0.168 0.000 1.084 43 S CA -0.587 57.488 58.200 -0.209 0.000 1.107 43 S CB 0.714 63.812 63.200 -0.170 0.000 0.981 43 S HN 0.352 nan 8.310 nan 0.000 0.466 44 L N 5.342 126.437 121.223 -0.212 0.000 2.270 44 L HA 0.486 4.827 4.340 0.001 0.000 0.286 44 L C -0.529 176.332 176.870 -0.016 0.000 1.059 44 L CA -0.148 54.629 54.840 -0.105 0.000 0.839 44 L CB 0.033 42.013 42.059 -0.132 0.000 1.221 44 L HN 0.477 nan 8.230 nan 0.000 0.431 45 I N 4.239 124.832 120.570 0.038 0.000 2.339 45 I HA 0.368 4.538 4.170 0.001 0.000 0.290 45 I C 0.127 176.270 176.117 0.043 0.000 0.994 45 I CA -0.592 60.727 61.300 0.031 0.000 1.191 45 I CB 1.940 40.007 38.000 0.112 0.000 1.343 45 I HN 0.433 nan 8.210 nan 0.000 0.458 46 I N 5.856 126.365 120.570 -0.102 0.000 2.428 46 I HA 0.201 4.372 4.170 0.001 0.000 0.289 46 I C -0.731 175.173 176.117 -0.354 0.000 1.019 46 I CA 0.017 61.262 61.300 -0.092 0.000 1.351 46 I CB 0.597 38.553 38.000 -0.074 0.000 1.412 46 I HN 0.389 nan 8.210 nan 0.000 0.513 47 F N 6.790 126.725 119.950 -0.026 0.000 2.691 47 F HA 0.322 4.849 4.527 0.001 0.000 0.371 47 F C -1.702 174.094 175.800 -0.006 0.000 1.159 47 F CA -1.232 56.736 58.000 -0.053 0.000 1.174 47 F CB 1.111 40.018 39.000 -0.155 0.000 1.419 47 F HN 0.341 nan 8.300 nan 0.000 0.514 48 P HA 0.027 nan 4.420 nan 0.000 0.255 48 P C 0.350 177.731 177.300 0.135 0.000 1.248 48 P CA 0.409 63.579 63.100 0.117 0.000 0.807 48 P CB 0.711 32.468 31.700 0.095 0.000 1.150 49 S N 1.791 117.606 115.700 0.192 0.000 2.462 49 S HA 0.413 4.884 4.470 0.001 0.000 0.294 49 S C -1.685 172.968 174.600 0.089 0.000 1.144 49 S CA -1.793 56.524 58.200 0.194 0.000 1.088 49 S CB 1.099 64.521 63.200 0.370 0.000 1.009 49 S HN -0.121 nan 8.310 nan 0.000 0.484 50 P HA 0.048 nan 4.420 nan 0.000 0.236 50 P C 0.226 177.378 177.300 -0.246 0.000 1.177 50 P CA 0.664 63.622 63.100 -0.237 0.000 0.773 50 P CB -0.171 31.288 31.700 -0.401 0.000 0.878 51 Y N -2.146 118.248 120.300 0.156 0.000 2.523 51 Y HA 0.113 4.664 4.550 0.001 0.000 0.279 51 Y C 0.903 176.959 175.900 0.260 0.000 1.139 51 Y CA 0.146 58.349 58.100 0.172 0.000 1.296 51 Y CB -0.318 38.237 38.460 0.159 0.000 1.045 51 Y HN -0.099 nan 8.280 nan 0.000 0.538 52 Y N 0.449 120.892 120.300 0.238 0.000 2.541 52 Y HA 0.518 5.068 4.550 0.001 0.000 0.350 52 Y C -0.949 175.060 175.900 0.183 0.000 1.075 52 Y CA -2.131 56.103 58.100 0.222 0.000 1.302 52 Y CB 0.948 39.597 38.460 0.314 0.000 1.094 52 Y HN -0.223 nan 8.280 nan 0.000 0.579 53 S N 7.717 123.484 115.700 0.111 0.000 2.516 53 S HA 0.559 5.029 4.470 0.001 0.000 0.268 53 S C -2.741 171.745 174.600 -0.189 0.000 1.251 53 S CA -1.348 56.793 58.200 -0.097 0.000 1.153 53 S CB 0.066 63.240 63.200 -0.042 0.000 1.009 53 S HN 0.462 nan 8.310 nan 0.000 0.479 54 P HA 0.115 nan 4.420 nan 0.000 0.263 54 P C -0.159 176.962 177.300 -0.298 0.000 1.175 54 P CA 0.123 63.009 63.100 -0.356 0.000 0.761 54 P CB 0.678 32.015 31.700 -0.605 0.000 0.794 55 A N 3.052 125.622 122.820 -0.417 0.000 2.470 55 A HA 0.246 4.567 4.320 0.001 0.000 0.251 55 A C 0.125 177.516 177.584 -0.321 0.000 1.245 55 A CA -0.261 51.578 52.037 -0.330 0.000 0.932 55 A CB -0.536 18.288 19.000 -0.294 0.000 1.037 55 A HN 0.418 nan 8.150 nan 0.000 0.522 56 F N 1.980 121.890 119.950 -0.066 0.000 2.572 56 F HA 0.291 4.819 4.527 0.001 0.000 0.370 56 F C 1.504 177.279 175.800 -0.041 0.000 1.103 56 F CA 0.653 58.628 58.000 -0.043 0.000 1.286 56 F CB 0.524 39.500 39.000 -0.040 0.000 1.105 56 F HN 0.162 nan 8.300 nan 0.000 0.583 57 T N 0.428 115.064 114.554 0.137 0.000 2.922 57 T HA 0.324 4.675 4.350 0.001 0.000 0.285 57 T C -0.201 174.538 174.700 0.065 0.000 1.005 57 T CA -1.334 60.806 62.100 0.066 0.000 1.061 57 T CB 0.767 69.657 68.868 0.037 0.000 1.007 57 T HN 0.443 nan 8.240 nan 0.000 0.502 58 K N 1.051 121.472 120.400 0.035 0.000 2.510 58 K HA 0.132 4.453 4.320 0.001 0.000 0.272 58 K C 1.472 178.084 176.600 0.021 0.000 1.025 58 K CA 1.362 57.662 56.287 0.021 0.000 1.134 58 K CB -0.451 32.055 32.500 0.010 0.000 0.827 58 K HN 1.119 nan 8.250 nan 0.000 0.485 59 G N 2.306 111.113 108.800 0.011 0.000 2.179 59 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 59 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 59 G C -0.045 174.861 174.900 0.011 0.000 0.977 59 G CA 0.156 45.260 45.100 0.006 0.000 0.641 59 G HN 0.658 nan 8.290 nan 0.000 0.533 60 E N 0.367 120.582 120.200 0.026 0.000 2.349 60 E HA 0.473 4.824 4.350 0.001 0.000 0.262 60 E C -0.080 176.503 176.600 -0.027 0.000 1.088 60 E CA -0.545 55.873 56.400 0.029 0.000 0.899 60 E CB 0.562 30.325 29.700 0.104 0.000 1.044 60 E HN -0.037 nan 8.360 nan 0.000 0.420 61 K N 1.480 121.852 120.400 -0.046 0.000 2.183 61 K HA 0.337 4.658 4.320 0.001 0.000 0.274 61 K C -0.355 176.134 176.600 -0.184 0.000 1.009 61 K CA -0.481 55.756 56.287 -0.084 0.000 0.888 61 K CB 1.173 33.647 32.500 -0.045 0.000 1.078 61 K HN 0.400 nan 8.250 nan 0.000 0.459 62 V N -1.384 118.397 119.914 -0.221 0.000 3.102 62 V HA 0.603 4.723 4.120 0.001 0.000 0.312 62 V C -0.634 175.372 176.094 -0.147 0.000 1.135 62 V CA -1.085 61.020 62.300 -0.326 0.000 1.022 62 V CB 2.418 33.954 31.823 -0.479 0.000 1.056 62 V HN 0.452 nan 8.190 nan 0.000 0.436 63 D N 1.416 121.751 120.400 -0.107 0.000 2.185 63 D HA 0.737 5.377 4.640 0.001 0.000 0.247 63 D C -1.045 175.284 176.300 0.049 0.000 1.027 63 D CA -0.043 53.956 54.000 -0.002 0.000 0.861 63 D CB 1.904 42.709 40.800 0.008 0.000 1.202 63 D HN 0.456 nan 8.370 nan 0.000 0.453 64 L N 2.600 123.897 121.223 0.124 0.000 2.305 64 L HA 0.384 4.725 4.340 0.001 0.000 0.284 64 L C -0.592 176.377 176.870 0.165 0.000 1.013 64 L CA -0.547 54.399 54.840 0.175 0.000 0.819 64 L CB 1.085 43.300 42.059 0.260 0.000 1.227 64 L HN 0.181 nan 8.230 nan 0.000 0.417 65 N N 1.548 120.349 118.700 0.168 0.000 2.682 65 N HA 0.597 5.338 4.740 0.001 0.000 0.252 65 N C -0.669 175.059 175.510 0.364 0.000 1.081 65 N CA -0.331 52.843 53.050 0.207 0.000 0.844 65 N CB 1.765 40.316 38.487 0.106 0.000 1.167 65 N HN 0.531 nan 8.380 nan 0.000 0.523 66 T N -0.131 114.597 114.554 0.291 0.000 2.787 66 T HA 0.528 4.878 4.350 0.001 0.000 0.297 66 T C -1.635 172.973 174.700 -0.154 0.000 1.221 66 T CA -0.603 61.610 62.100 0.189 0.000 1.006 66 T CB 1.168 70.109 68.868 0.121 0.000 1.328 66 T HN 0.110 nan 8.240 nan 0.000 0.509 67 K N 1.468 121.747 120.400 -0.203 0.000 2.395 67 K HA 0.556 4.877 4.320 0.001 0.000 0.247 67 K C -0.696 175.753 176.600 -0.252 0.000 0.973 67 K CA -1.014 55.002 56.287 -0.452 0.000 0.828 67 K CB 2.155 34.172 32.500 -0.805 0.000 1.272 67 K HN 0.483 nan 8.250 nan 0.000 0.439 68 R N 0.592 120.920 120.500 -0.287 0.000 2.349 68 R HA 0.157 4.498 4.340 0.001 0.000 0.299 68 R C 0.987 177.294 176.300 0.013 0.000 1.027 68 R CA -0.159 55.880 56.100 -0.102 0.000 0.958 68 R CB 0.914 31.158 30.300 -0.093 0.000 1.047 68 R HN 0.786 nan 8.270 nan 0.000 0.468 69 T N -1.257 113.360 114.554 0.104 0.000 3.014 69 T HA 0.085 4.436 4.350 0.001 0.000 0.250 69 T C 0.437 175.186 174.700 0.080 0.000 1.060 69 T CA 0.108 62.295 62.100 0.146 0.000 1.040 69 T CB 0.133 69.041 68.868 0.066 0.000 0.971 69 T HN 0.671 nan 8.240 nan 0.000 0.497 70 K N 0.042 120.479 120.400 0.061 0.000 2.614 70 K HA 0.441 4.762 4.320 0.001 0.000 0.293 70 K C -1.445 175.199 176.600 0.073 0.000 1.045 70 K CA -1.283 55.010 56.287 0.011 0.000 0.880 70 K CB 1.022 33.451 32.500 -0.118 0.000 1.552 70 K HN -0.064 nan 8.250 nan 0.000 0.404 71 K N 1.522 121.952 120.400 0.049 0.000 2.447 71 K HA 0.082 4.402 4.320 0.001 0.000 0.281 71 K C -0.582 176.142 176.600 0.207 0.000 1.031 71 K CA 0.030 56.379 56.287 0.103 0.000 1.019 71 K CB 0.488 33.032 32.500 0.074 0.000 0.918 71 K HN 0.545 nan 8.250 nan 0.000 0.476 72 S N 3.376 119.198 115.700 0.204 0.000 2.563 72 S HA 0.016 4.487 4.470 0.001 0.000 0.284 72 S C -0.327 174.372 174.600 0.165 0.000 1.331 72 S CA -0.338 57.932 58.200 0.117 0.000 1.047 72 S CB 0.704 63.832 63.200 -0.120 0.000 0.859 72 S HN 0.549 nan 8.310 nan 0.000 0.514 73 Q N 1.002 120.855 119.800 0.089 0.000 2.456 73 Q HA 0.394 4.735 4.340 0.001 0.000 0.283 73 Q C -1.017 175.028 176.000 0.074 0.000 1.084 73 Q CA -0.598 55.309 55.803 0.174 0.000 0.801 73 Q CB 1.697 30.585 28.738 0.250 0.000 1.434 73 Q HN 0.720 nan 8.270 nan 0.000 0.419 74 H N 0.472 119.661 119.070 0.197 0.000 2.472 74 H HA 0.374 4.930 4.556 0.001 0.000 0.338 74 H C 0.392 175.766 175.328 0.077 0.000 1.133 74 H CA -0.065 56.065 56.048 0.137 0.000 1.216 74 H CB 1.806 31.608 29.762 0.066 0.000 1.497 74 H HN 0.749 nan 8.280 nan 0.000 0.500 75 T N -0.211 114.441 114.554 0.163 0.000 3.440 75 T HA 0.377 4.727 4.350 0.001 0.000 0.308 75 T C 0.226 174.975 174.700 0.082 0.000 1.249 75 T CA -0.659 61.499 62.100 0.096 0.000 0.903 75 T CB 0.359 69.259 68.868 0.053 0.000 2.240 75 T HN 0.555 nan 8.240 nan 0.000 0.546 76 S N -1.246 114.485 115.700 0.051 0.000 2.649 76 S HA 0.661 5.132 4.470 0.001 0.000 0.274 76 S C 0.419 175.032 174.600 0.023 0.000 1.176 76 S CA -0.048 58.172 58.200 0.034 0.000 0.988 76 S CB 0.680 63.895 63.200 0.023 0.000 1.071 76 S HN 1.186 nan 8.310 nan 0.000 0.478 77 E N 2.749 122.959 120.200 0.018 0.000 2.450 77 E HA 0.031 4.382 4.350 0.001 0.000 0.297 77 E C 1.062 177.677 176.600 0.024 0.000 0.809 77 E CA 1.470 57.880 56.400 0.017 0.000 1.628 77 E CB -1.222 28.488 29.700 0.016 0.000 0.844 77 E HN 2.251 nan 8.360 nan 0.000 0.532 78 G N -0.370 108.454 108.800 0.040 0.000 4.341 78 G HA2 0.483 4.443 3.960 0.001 0.000 0.251 78 G HA3 0.483 4.443 3.960 0.001 0.000 0.251 78 G C -0.217 174.773 174.900 0.149 0.000 1.036 78 G CA 0.500 45.649 45.100 0.081 0.000 0.708 78 G HN 0.563 nan 8.290 nan 0.000 0.510 79 T N 0.789 115.405 114.554 0.103 0.000 2.884 79 T HA 0.215 4.565 4.350 0.001 0.000 0.298 79 T C -0.664 174.089 174.700 0.087 0.000 0.998 79 T CA 0.076 62.219 62.100 0.072 0.000 1.124 79 T CB 1.498 70.369 68.868 0.004 0.000 0.931 79 T HN 0.240 nan 8.240 nan 0.000 0.531 80 Y N 3.434 123.630 120.300 -0.174 0.000 2.383 80 Y HA 0.474 5.024 4.550 0.001 0.000 0.344 80 Y C -0.412 175.169 175.900 -0.531 0.000 0.986 80 Y CA -1.863 55.962 58.100 -0.457 0.000 1.175 80 Y CB -0.089 38.102 38.460 -0.448 0.000 1.152 80 Y HN 0.474 nan 8.280 nan 0.000 0.511 81 I N 6.462 126.656 120.570 -0.627 0.000 2.378 81 I HA 0.250 4.421 4.170 0.001 0.000 0.291 81 I C -0.541 174.956 176.117 -1.033 0.000 0.992 81 I CA -0.705 60.128 61.300 -0.778 0.000 1.154 81 I CB 1.075 38.697 38.000 -0.631 0.000 1.315 81 I HN 0.449 nan 8.210 nan 0.000 0.448 82 H N 5.971 124.604 119.070 -0.727 0.000 2.467 82 H HA 0.402 4.959 4.556 0.001 0.000 0.326 82 H C -1.076 173.868 175.328 -0.641 0.000 1.094 82 H CA -0.632 55.071 56.048 -0.574 0.000 1.253 82 H CB 1.189 30.726 29.762 -0.376 0.000 1.439 82 H HN 0.323 nan 8.280 nan 0.000 0.479 83 F N 2.405 122.344 119.950 -0.019 0.000 2.361 83 F HA 0.339 4.867 4.527 0.001 0.000 0.364 83 F C 0.645 176.421 175.800 -0.040 0.000 1.117 83 F CA -0.428 57.552 58.000 -0.034 0.000 1.071 83 F CB 1.093 40.071 39.000 -0.037 0.000 1.188 83 F HN 0.357 nan 8.300 nan 0.000 0.464 84 Q N 2.359 122.209 119.800 0.083 0.000 2.683 84 Q HA 0.701 5.042 4.340 0.001 0.000 0.302 84 Q C -1.501 174.456 176.000 -0.071 0.000 1.042 84 Q CA -1.231 54.573 55.803 0.002 0.000 0.773 84 Q CB 3.634 32.358 28.738 -0.024 0.000 1.508 84 Q HN 0.661 nan 8.270 nan 0.000 0.459 85 I N 0.600 121.092 120.570 -0.130 0.000 2.512 85 I HA 0.457 4.628 4.170 0.001 0.000 0.287 85 I C -0.816 175.144 176.117 -0.262 0.000 1.069 85 I CA 0.171 61.300 61.300 -0.285 0.000 1.056 85 I CB 1.510 39.273 38.000 -0.395 0.000 1.229 85 I HN 0.761 nan 8.210 nan 0.000 0.429 86 S N 4.372 119.709 115.700 -0.607 0.000 3.654 86 S HA -0.071 4.400 4.470 0.001 0.000 0.640 86 S C 0.629 175.245 174.600 0.027 0.000 2.223 86 S CA 1.087 59.024 58.200 -0.438 0.000 2.391 86 S CB -1.129 62.212 63.200 0.236 0.000 0.328 86 S HN 2.494 nan 8.310 nan 0.000 1.790 87 G N -1.002 108.038 108.800 0.400 0.000 2.130 87 G HA2 -0.116 3.845 3.960 0.001 0.000 0.216 87 G HA3 -0.116 3.845 3.960 0.001 0.000 0.216 87 G C -0.051 175.072 174.900 0.372 0.000 0.999 87 G CA 0.157 45.476 45.100 0.366 0.000 0.686 87 G HN 1.504 nan 8.290 nan 0.000 0.515 88 V N 1.640 121.889 119.914 0.559 0.000 2.407 88 V HA 0.824 4.944 4.120 0.001 0.000 0.278 88 V C 0.790 177.097 176.094 0.355 0.000 1.037 88 V CA 0.508 63.036 62.300 0.380 0.000 0.900 88 V CB 1.335 33.374 31.823 0.359 0.000 0.983 88 V HN 0.866 nan 8.190 nan 0.000 0.459 89 T N 0.980 115.618 114.554 0.141 0.000 2.804 89 T HA 0.525 4.875 4.350 0.001 0.000 0.290 89 T C -0.323 174.341 174.700 -0.060 0.000 1.099 89 T CA -0.994 61.192 62.100 0.143 0.000 1.011 89 T CB 1.665 70.593 68.868 0.100 0.000 1.291 89 T HN 0.634 nan 8.240 nan 0.000 0.523 90 N N -0.350 118.398 118.700 0.080 0.000 2.322 90 N HA 0.272 5.013 4.740 0.001 0.000 0.270 90 N C 0.906 176.406 175.510 -0.017 0.000 1.286 90 N CA 0.123 53.184 53.050 0.018 0.000 0.948 90 N CB -0.235 38.365 38.487 0.189 0.000 1.164 90 N HN 0.904 nan 8.380 nan 0.000 0.551 91 T N -4.963 109.585 114.554 -0.011 0.000 3.092 91 T HA 0.210 4.561 4.350 0.001 0.000 0.258 91 T C 0.014 174.721 174.700 0.012 0.000 1.031 91 T CA -0.388 61.707 62.100 -0.008 0.000 0.925 91 T CB -0.605 68.253 68.868 -0.017 0.000 1.036 91 T HN 0.528 nan 8.240 nan 0.000 0.544 92 E N 1.853 122.068 120.200 0.025 0.000 2.413 92 E HA 0.198 4.549 4.350 0.001 0.000 0.263 92 E C -0.052 176.560 176.600 0.019 0.000 1.015 92 E CA 0.304 56.719 56.400 0.025 0.000 0.916 92 E CB 0.561 30.280 29.700 0.032 0.000 0.947 92 E HN 0.379 nan 8.360 nan 0.000 0.440 93 K N 2.364 122.773 120.400 0.016 0.000 2.221 93 K HA 0.428 4.749 4.320 0.001 0.000 0.243 93 K C -0.232 176.377 176.600 0.014 0.000 0.968 93 K CA -0.809 55.486 56.287 0.014 0.000 0.846 93 K CB 1.409 33.915 32.500 0.011 0.000 1.141 93 K HN 0.352 nan 8.250 nan 0.000 0.434 94 L N 2.354 123.586 121.223 0.015 0.000 2.439 94 L HA 0.151 4.492 4.340 0.001 0.000 0.261 94 L C -1.004 175.872 176.870 0.010 0.000 1.153 94 L CA -1.611 53.237 54.840 0.014 0.000 0.808 94 L CB 0.331 42.400 42.059 0.017 0.000 1.126 94 L HN 0.482 nan 8.230 nan 0.000 0.460 95 P HA -0.085 nan 4.420 nan 0.000 0.216 95 P C 0.487 177.789 177.300 0.003 0.000 1.153 95 P CA 1.156 64.260 63.100 0.006 0.000 0.848 95 P CB 0.207 31.912 31.700 0.007 0.000 0.787 96 T N -0.666 113.890 114.554 0.003 0.000 2.912 96 T HA 0.503 4.854 4.350 0.001 0.000 0.299 96 T C -2.909 171.790 174.700 -0.002 0.000 1.052 96 T CA -2.281 59.818 62.100 -0.001 0.000 0.996 96 T CB 1.221 70.089 68.868 -0.001 0.000 1.070 96 T HN -0.291 nan 8.240 nan 0.000 0.465 97 P HA 0.351 nan 4.420 nan 0.000 0.267 97 P C -0.754 176.538 177.300 -0.012 0.000 1.200 97 P CA -0.184 62.904 63.100 -0.020 0.000 0.772 97 P CB 0.195 31.863 31.700 -0.054 0.000 0.855 98 I N -2.515 118.055 120.570 0.001 0.000 2.785 98 I HA 0.545 4.716 4.170 0.001 0.000 0.302 98 I C -0.407 175.720 176.117 0.017 0.000 1.069 98 I CA -1.253 60.057 61.300 0.018 0.000 1.045 98 I CB 2.591 40.614 38.000 0.039 0.000 1.236 98 I HN 0.167 nan 8.210 nan 0.000 0.429 99 E N 5.127 125.350 120.200 0.038 0.000 2.167 99 E HA 0.396 4.747 4.350 0.001 0.000 0.284 99 E C -1.060 175.644 176.600 0.173 0.000 1.016 99 E CA -0.694 55.753 56.400 0.077 0.000 0.817 99 E CB 1.177 30.953 29.700 0.126 0.000 1.080 99 E HN 0.609 nan 8.360 nan 0.000 0.397 100 L N 6.190 127.568 121.223 0.260 0.000 2.452 100 L HA 0.224 4.564 4.340 0.001 0.000 0.267 100 L C -1.737 175.360 176.870 0.378 0.000 1.188 100 L CA -1.764 53.256 54.840 0.300 0.000 0.821 100 L CB 0.444 42.696 42.059 0.323 0.000 1.102 100 L HN 0.517 nan 8.230 nan 0.000 0.470 101 P HA 0.140 nan 4.420 nan 0.000 0.225 101 P C -0.692 176.639 177.300 0.052 0.000 1.830 101 P CA -0.401 62.776 63.100 0.128 0.000 1.051 101 P CB 0.492 32.240 31.700 0.081 0.000 1.929 102 L N 2.517 123.726 121.223 -0.022 0.000 2.326 102 L HA 0.372 4.713 4.340 0.001 0.000 0.278 102 L C 0.048 176.763 176.870 -0.257 0.000 1.092 102 L CA 0.279 54.953 54.840 -0.276 0.000 0.810 102 L CB 0.480 42.048 42.059 -0.818 0.000 1.153 102 L HN 0.063 nan 8.230 nan 0.000 0.439 103 K N 3.677 123.948 120.400 -0.215 0.000 2.371 103 K HA 0.715 5.035 4.320 0.001 0.000 0.251 103 K C -1.609 174.845 176.600 -0.244 0.000 0.934 103 K CA -0.833 55.341 56.287 -0.188 0.000 0.798 103 K CB 2.404 34.840 32.500 -0.106 0.000 1.204 103 K HN 0.413 nan 8.250 nan 0.000 0.427 104 V N 2.705 122.458 119.914 -0.269 0.000 2.680 104 V HA 0.452 4.573 4.120 0.001 0.000 0.309 104 V C -0.759 175.183 176.094 -0.253 0.000 1.052 104 V CA -0.936 61.157 62.300 -0.345 0.000 0.908 104 V CB 1.980 33.456 31.823 -0.577 0.000 1.001 104 V HN 0.684 nan 8.190 nan 0.000 0.431 105 K N 2.419 122.668 120.400 -0.252 0.000 2.371 105 K HA 0.814 5.135 4.320 0.001 0.000 0.251 105 K C -1.684 174.784 176.600 -0.220 0.000 0.934 105 K CA -0.767 55.411 56.287 -0.181 0.000 0.798 105 K CB 2.748 35.173 32.500 -0.126 0.000 1.204 105 K HN 0.403 nan 8.250 nan 0.000 0.427 106 V N 2.865 122.666 119.914 -0.189 0.000 2.407 106 V HA 0.189 4.309 4.120 0.001 0.000 0.291 106 V C -0.597 175.359 176.094 -0.231 0.000 1.018 106 V CA -0.854 61.263 62.300 -0.306 0.000 0.842 106 V CB 0.794 32.462 31.823 -0.258 0.000 0.996 106 V HN 0.882 nan 8.190 nan 0.000 0.426 107 H N 3.643 122.692 119.070 -0.034 0.000 2.385 107 H HA -0.199 4.358 4.556 0.001 0.000 0.319 107 H C 1.485 176.803 175.328 -0.017 0.000 0.985 107 H CA 0.794 56.831 56.048 -0.018 0.000 1.067 107 H CB -0.935 28.821 29.762 -0.011 0.000 1.610 107 H HN 1.386 nan 8.280 nan 0.000 0.361 108 G N -1.403 107.430 108.800 0.056 0.000 2.284 108 G HA2 -0.362 3.598 3.960 0.001 0.000 0.261 108 G HA3 -0.362 3.598 3.960 0.001 0.000 0.261 108 G C 0.473 175.380 174.900 0.010 0.000 0.997 108 G CA 0.880 45.999 45.100 0.033 0.000 0.621 108 G HN 0.986 nan 8.290 nan 0.000 0.534 109 K N 0.733 121.136 120.400 0.004 0.000 2.185 109 K HA 0.612 4.933 4.320 0.001 0.000 0.269 109 K C -0.104 176.476 176.600 -0.033 0.000 0.987 109 K CA -0.128 56.156 56.287 -0.006 0.000 0.865 109 K CB 0.503 33.010 32.500 0.012 0.000 1.090 109 K HN 0.200 nan 8.250 nan 0.000 0.450 110 D N 1.430 121.811 120.400 -0.032 0.000 2.451 110 D HA 0.080 4.721 4.640 0.001 0.000 0.254 110 D C -0.089 176.191 176.300 -0.034 0.000 1.204 110 D CA 0.861 54.835 54.000 -0.044 0.000 0.896 110 D CB 0.799 41.578 40.800 -0.034 0.000 1.136 110 D HN 0.418 nan 8.370 nan 0.000 0.499 111 S N 2.817 118.491 115.700 -0.044 0.000 2.433 111 S HA 0.528 4.998 4.470 0.001 0.000 0.310 111 S C -2.521 172.111 174.600 0.054 0.000 1.097 111 S CA -1.695 56.519 58.200 0.024 0.000 1.103 111 S CB 0.752 64.013 63.200 0.101 0.000 0.992 111 S HN 0.059 nan 8.310 nan 0.000 0.469 112 P HA 0.274 nan 4.420 nan 0.000 0.272 112 P C -0.826 176.513 177.300 0.065 0.000 1.230 112 P CA -0.453 62.657 63.100 0.016 0.000 0.788 112 P CB 0.401 32.086 31.700 -0.025 0.000 0.949 113 L N 1.098 122.328 121.223 0.011 0.000 2.399 113 L HA 0.511 4.852 4.340 0.001 0.000 0.266 113 L C 0.633 177.466 176.870 -0.062 0.000 1.114 113 L CA -0.382 54.471 54.840 0.022 0.000 0.804 113 L CB 0.466 42.517 42.059 -0.014 0.000 1.146 113 L HN 0.318 nan 8.230 nan 0.000 0.451 114 K N 1.447 121.790 120.400 -0.094 0.000 2.535 114 K HA 0.351 4.672 4.320 0.001 0.000 0.250 114 K C -1.514 175.014 176.600 -0.119 0.000 0.948 114 K CA -0.585 55.517 56.287 -0.309 0.000 0.796 114 K CB 0.970 33.166 32.500 -0.506 0.000 1.216 114 K HN 0.419 nan 8.250 nan 0.000 0.432 115 Y N 0.504 120.869 120.300 0.108 0.000 3.892 115 Y HA -0.256 4.295 4.550 0.001 0.000 0.231 115 Y C -1.148 174.862 175.900 0.183 0.000 1.266 115 Y CA 0.682 58.842 58.100 0.099 0.000 1.856 115 Y CB -1.679 36.823 38.460 0.069 0.000 1.578 115 Y HN 0.620 nan 8.280 nan 0.000 0.669 116 W N 5.601 126.959 121.300 0.097 0.000 2.342 116 W HA 0.471 5.131 4.660 0.001 0.000 0.310 116 W C -2.268 174.258 176.519 0.012 0.000 1.128 116 W CA -1.618 55.770 57.345 0.072 0.000 1.322 116 W CB 1.284 30.777 29.460 0.055 0.000 1.251 116 W HN 0.057 nan 8.180 nan 0.000 0.439 117 P HA 0.307 nan 4.420 nan 0.000 0.278 117 P C -1.116 175.696 177.300 -0.813 0.000 1.258 117 P CA -0.175 62.589 63.100 -0.560 0.000 0.811 117 P CB 1.816 33.141 31.700 -0.625 0.000 1.063 118 K N 0.481 120.518 120.400 -0.605 0.000 2.118 118 K HA 0.497 4.817 4.320 0.001 0.000 0.264 118 K C -0.461 175.676 176.600 -0.771 0.000 1.000 118 K CA -0.254 55.737 56.287 -0.494 0.000 0.929 118 K CB 0.476 32.833 32.500 -0.240 0.000 1.021 118 K HN 0.324 nan 8.250 nan 0.000 0.463 119 F N 0.910 120.745 119.950 -0.192 0.000 2.508 119 F HA 0.149 4.677 4.527 0.001 0.000 0.325 119 F C 0.820 176.559 175.800 -0.102 0.000 1.090 119 F CA -0.643 57.263 58.000 -0.156 0.000 0.945 119 F CB 1.484 40.377 39.000 -0.179 0.000 1.156 119 F HN 0.626 nan 8.300 nan 0.000 0.463 120 D N 0.098 120.544 120.400 0.077 0.000 2.440 120 D HA 0.086 4.727 4.640 0.001 0.000 0.216 120 D C -0.126 176.199 176.300 0.042 0.000 1.150 120 D CA -0.043 53.979 54.000 0.037 0.000 0.832 120 D CB 0.063 40.862 40.800 -0.001 0.000 0.992 120 D HN 0.357 nan 8.370 nan 0.000 0.502 121 K N 0.474 120.911 120.400 0.062 0.000 2.098 121 K HA 0.292 4.613 4.320 0.001 0.000 0.257 121 K C 0.932 177.538 176.600 0.010 0.000 0.999 121 K CA -0.578 55.726 56.287 0.029 0.000 0.924 121 K CB 2.022 34.534 32.500 0.020 0.000 1.028 121 K HN -0.228 nan 8.250 nan 0.000 0.466 122 K N 0.765 121.168 120.400 0.005 0.000 2.076 122 K HA -0.041 4.280 4.320 0.001 0.000 0.204 122 K C 0.218 176.807 176.600 -0.018 0.000 1.051 122 K CA 1.211 57.499 56.287 0.002 0.000 0.949 122 K CB 0.411 32.919 32.500 0.014 0.000 0.726 122 K HN 0.432 nan 8.250 nan 0.000 0.443 123 Q N 0.245 120.031 119.800 -0.024 0.000 2.377 123 Q HA 0.482 4.823 4.340 0.001 0.000 0.271 123 Q C -1.203 174.742 176.000 -0.091 0.000 1.077 123 Q CA -0.618 55.156 55.803 -0.049 0.000 0.820 123 Q CB 2.584 31.316 28.738 -0.009 0.000 1.347 123 Q HN 0.042 nan 8.270 nan 0.000 0.444 124 L N 0.929 122.059 121.223 -0.155 0.000 2.408 124 L HA 0.639 4.980 4.340 0.001 0.000 0.268 124 L C -0.313 176.431 176.870 -0.210 0.000 0.986 124 L CA -1.045 53.671 54.840 -0.208 0.000 0.820 124 L CB 2.015 43.857 42.059 -0.362 0.000 1.303 124 L HN 0.736 nan 8.230 nan 0.000 0.411 125 A N 2.490 125.213 122.820 -0.161 0.000 2.555 125 A HA 0.108 4.429 4.320 0.001 0.000 0.233 125 A C 1.273 178.696 177.584 -0.269 0.000 1.060 125 A CA -0.071 51.852 52.037 -0.190 0.000 0.759 125 A CB 0.133 19.137 19.000 0.007 0.000 0.995 125 A HN 0.659 nan 8.150 nan 0.000 0.506 126 I N 2.127 122.545 120.570 -0.254 0.000 2.315 126 I HA -0.208 3.963 4.170 0.001 0.000 0.248 126 I C 2.661 178.555 176.117 -0.371 0.000 1.117 126 I CA 2.202 63.358 61.300 -0.240 0.000 1.404 126 I CB -1.694 36.279 38.000 -0.044 0.000 1.071 126 I HN 0.847 nan 8.210 nan 0.000 0.419 127 S N -0.071 115.390 115.700 -0.399 0.000 2.419 127 S HA -0.152 4.319 4.470 0.001 0.000 0.235 127 S C 1.887 176.200 174.600 -0.479 0.000 1.019 127 S CA 1.691 59.464 58.200 -0.713 0.000 0.982 127 S CB -0.893 62.202 63.200 -0.174 0.000 0.789 127 S HN 0.427 nan 8.310 nan 0.000 0.490 128 T N 2.376 116.618 114.554 -0.520 0.000 2.937 128 T HA 0.279 4.630 4.350 0.001 0.000 0.260 128 T C 1.665 175.799 174.700 -0.944 0.000 1.051 128 T CA 0.733 62.225 62.100 -1.013 0.000 1.141 128 T CB -0.354 68.118 68.868 -0.661 0.000 0.879 128 T HN 0.282 nan 8.240 nan 0.000 0.459 129 L N 1.034 121.863 121.223 -0.657 0.000 2.083 129 L HA -0.107 4.233 4.340 0.001 0.000 0.209 129 L C 2.476 178.966 176.870 -0.634 0.000 1.083 129 L CA 1.337 55.806 54.840 -0.618 0.000 0.752 129 L CB -0.479 41.234 42.059 -0.577 0.000 0.899 129 L HN 0.244 nan 8.230 nan 0.000 0.433 130 D N 0.422 120.506 120.400 -0.526 0.000 2.087 130 D HA -0.269 4.372 4.640 0.001 0.000 0.192 130 D C 2.005 178.330 176.300 0.040 0.000 0.993 130 D CA 1.846 55.723 54.000 -0.204 0.000 0.828 130 D CB -0.119 40.670 40.800 -0.017 0.000 0.968 130 D HN 0.341 nan 8.370 nan 0.000 0.448 131 F N 0.034 120.070 119.950 0.143 0.000 2.293 131 F HA 0.152 4.680 4.527 0.001 0.000 0.300 131 F C 1.878 177.829 175.800 0.251 0.000 1.086 131 F CA 0.637 58.855 58.000 0.362 0.000 1.375 131 F CB -0.565 38.605 39.000 0.285 0.000 1.045 131 F HN -0.092 nan 8.300 nan 0.000 0.516 132 E N 1.389 121.657 120.200 0.113 0.000 2.051 132 E HA -0.042 4.308 4.350 0.001 0.000 0.189 132 E C 2.424 179.250 176.600 0.376 0.000 0.979 132 E CA 1.159 57.703 56.400 0.240 0.000 0.803 132 E CB -0.517 29.189 29.700 0.010 0.000 0.761 132 E HN 0.514 nan 8.360 nan 0.000 0.451 133 I N 1.233 121.892 120.570 0.148 0.000 2.118 133 I HA -0.314 3.857 4.170 0.001 0.000 0.241 133 I C 2.556 178.697 176.117 0.040 0.000 1.070 133 I CA 1.434 62.737 61.300 0.005 0.000 1.327 133 I CB -0.234 37.519 38.000 -0.412 0.000 1.034 133 I HN -0.012 nan 8.210 nan 0.000 0.405 134 R N -0.826 119.714 120.500 0.066 0.000 2.148 134 R HA -0.175 4.165 4.340 0.001 0.000 0.227 134 R C 2.251 178.673 176.300 0.204 0.000 1.103 134 R CA 1.082 57.207 56.100 0.041 0.000 0.983 134 R CB -0.537 29.619 30.300 -0.240 0.000 0.874 134 R HN 0.437 nan 8.270 nan 0.000 0.451 135 H N 1.168 120.397 119.070 0.265 0.000 2.357 135 H HA -0.141 4.416 4.556 0.001 0.000 0.301 135 H C 2.205 177.675 175.328 0.237 0.000 1.082 135 H CA 1.936 58.153 56.048 0.281 0.000 1.342 135 H CB 0.056 30.001 29.762 0.304 0.000 1.389 135 H HN 0.050 nan 8.280 nan 0.000 0.511 136 Q N 0.364 120.355 119.800 0.319 0.000 2.112 136 Q HA -0.127 4.214 4.340 0.001 0.000 0.206 136 Q C 2.167 178.273 176.000 0.177 0.000 0.987 136 Q CA 2.085 58.036 55.803 0.245 0.000 0.858 136 Q CB -0.433 28.447 28.738 0.237 0.000 0.905 136 Q HN 0.617 nan 8.270 nan 0.000 0.420 137 L N -0.231 121.037 121.223 0.074 0.000 2.027 137 L HA -0.109 4.232 4.340 0.001 0.000 0.206 137 L C 2.594 179.464 176.870 0.000 0.000 1.074 137 L CA 1.658 56.506 54.840 0.013 0.000 0.745 137 L CB -1.102 40.868 42.059 -0.148 0.000 0.898 137 L HN 0.447 nan 8.230 nan 0.000 0.433 138 T N -3.854 110.685 114.554 -0.025 0.000 2.915 138 T HA -0.138 4.212 4.350 0.001 0.000 0.269 138 T C 1.826 176.506 174.700 -0.033 0.000 1.071 138 T CA 0.774 62.866 62.100 -0.013 0.000 1.132 138 T CB -0.024 68.911 68.868 0.113 0.000 0.878 138 T HN 0.171 nan 8.240 nan 0.000 0.479 139 Q N 0.010 119.752 119.800 -0.097 0.000 2.324 139 Q HA 0.342 4.683 4.340 0.001 0.000 0.207 139 Q C 2.036 177.992 176.000 -0.072 0.000 0.928 139 Q CA 0.542 56.273 55.803 -0.121 0.000 0.890 139 Q CB 0.159 28.741 28.738 -0.260 0.000 1.001 139 Q HN 0.469 nan 8.270 nan 0.000 0.517 140 I N -0.741 119.771 120.570 -0.095 0.000 3.939 140 I HA 0.016 4.186 4.170 0.001 0.000 0.313 140 I C 0.918 176.749 176.117 -0.476 0.000 1.274 140 I CA 0.797 61.928 61.300 -0.282 0.000 1.301 140 I CB -0.197 37.553 38.000 -0.418 0.000 1.105 140 I HN 0.218 nan 8.210 nan 0.000 0.427 141 H N -0.068 118.954 119.070 -0.081 0.000 3.078 141 H HA 0.383 4.940 4.556 0.001 0.000 0.263 141 H C 1.454 176.718 175.328 -0.107 0.000 1.177 141 H CA 0.810 56.797 56.048 -0.103 0.000 1.128 141 H CB 1.290 30.968 29.762 -0.139 0.000 1.623 141 H HN 0.316 nan 8.280 nan 0.000 0.592 142 G N 1.621 110.421 108.800 0.001 0.000 2.175 142 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 142 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 142 G C 0.215 175.086 174.900 -0.048 0.000 0.982 142 G CA 0.119 45.211 45.100 -0.014 0.000 0.641 142 G HN 0.263 nan 8.290 nan 0.000 0.527 143 L N 0.582 121.726 121.223 -0.132 0.000 2.615 143 L HA 0.373 4.713 4.340 0.001 0.000 0.284 143 L C 1.421 178.128 176.870 -0.272 0.000 1.237 143 L CA 1.228 55.862 54.840 -0.344 0.000 0.905 143 L CB -0.600 41.114 42.059 -0.575 0.000 1.149 143 L HN 0.718 nan 8.230 nan 0.000 0.499 144 Y N 2.010 122.350 120.300 0.067 0.000 4.916 144 Y HA -0.318 4.233 4.550 0.001 0.000 0.247 144 Y C 1.625 177.571 175.900 0.076 0.000 0.962 144 Y CA 1.260 59.410 58.100 0.084 0.000 1.933 144 Y CB -1.843 36.688 38.460 0.120 0.000 1.451 144 Y HN 0.672 nan 8.280 nan 0.000 0.539 145 R N 0.252 120.847 120.500 0.159 0.000 2.335 145 R HA 0.331 4.672 4.340 0.001 0.000 0.210 145 R C 0.451 176.806 176.300 0.092 0.000 0.892 145 R CA 0.850 57.021 56.100 0.119 0.000 1.048 145 R CB 0.725 31.075 30.300 0.083 0.000 1.067 145 R HN 0.331 nan 8.270 nan 0.000 0.524 146 S N -1.273 114.481 115.700 0.089 0.000 2.588 146 S HA 0.148 4.619 4.470 0.001 0.000 0.275 146 S C 0.790 175.444 174.600 0.090 0.000 1.130 146 S CA -0.540 57.708 58.200 0.080 0.000 0.855 146 S CB 1.780 65.020 63.200 0.067 0.000 1.116 146 S HN 0.059 nan 8.310 nan 0.000 0.472 147 S N 0.438 116.185 115.700 0.079 0.000 2.400 147 S HA -0.234 4.237 4.470 0.001 0.000 0.232 147 S C 1.335 175.985 174.600 0.084 0.000 1.025 147 S CA 1.826 60.072 58.200 0.078 0.000 0.993 147 S CB -1.010 62.225 63.200 0.057 0.000 0.808 147 S HN 0.839 nan 8.310 nan 0.000 0.478 148 D N 1.671 122.123 120.400 0.085 0.000 2.280 148 D HA -0.108 4.533 4.640 0.001 0.000 0.206 148 D C 0.279 176.697 176.300 0.196 0.000 0.988 148 D CA 1.138 55.209 54.000 0.119 0.000 0.886 148 D CB -0.134 40.738 40.800 0.120 0.000 0.914 148 D HN 0.585 nan 8.370 nan 0.000 0.473 149 K N -1.469 119.007 120.400 0.126 0.000 3.050 149 K HA 0.175 4.496 4.320 0.001 0.000 0.185 149 K C -0.194 176.435 176.600 0.047 0.000 1.147 149 K CA 0.055 56.380 56.287 0.062 0.000 0.916 149 K CB 1.219 33.719 32.500 0.001 0.000 1.119 149 K HN -0.018 nan 8.250 nan 0.000 0.605 150 T N -3.059 111.550 114.554 0.093 0.000 3.192 150 T HA 0.358 4.709 4.350 0.001 0.000 0.295 150 T C 0.555 175.373 174.700 0.195 0.000 0.947 150 T CA -0.087 62.126 62.100 0.188 0.000 0.916 150 T CB 0.883 69.865 68.868 0.189 0.000 1.169 150 T HN 0.350 nan 8.240 nan 0.000 0.540 151 G N -1.231 107.631 108.800 0.103 0.000 2.606 151 G HA2 0.749 4.710 3.960 0.001 0.000 0.300 151 G HA3 0.749 4.710 3.960 0.001 0.000 0.300 151 G C -0.253 174.674 174.900 0.045 0.000 1.360 151 G CA -0.237 44.926 45.100 0.105 0.000 0.783 151 G HN 1.136 nan 8.290 nan 0.000 0.484 152 G N -1.699 107.140 108.800 0.065 0.000 2.260 152 G HA2 0.609 4.570 3.960 0.001 0.000 0.250 152 G HA3 0.609 4.570 3.960 0.001 0.000 0.250 152 G C -1.172 173.804 174.900 0.127 0.000 1.340 152 G CA 0.558 45.695 45.100 0.062 0.000 1.056 152 G HN 2.333 nan 8.290 nan 0.000 0.471 153 Y N -1.612 118.660 120.300 -0.047 0.000 2.656 153 Y HA 0.809 5.359 4.550 0.001 0.000 0.334 153 Y C -0.859 175.034 175.900 -0.011 0.000 1.179 153 Y CA -1.822 56.224 58.100 -0.090 0.000 1.050 153 Y CB 0.840 39.227 38.460 -0.123 0.000 1.308 153 Y HN 1.305 nan 8.280 nan 0.000 0.456 154 W N 1.612 122.961 121.300 0.082 0.000 2.820 154 W HA 0.841 5.501 4.660 0.001 0.000 0.350 154 W C -1.943 174.741 176.519 0.275 0.000 1.116 154 W CA -1.311 56.051 57.345 0.027 0.000 1.146 154 W CB 2.132 31.569 29.460 -0.040 0.000 1.433 154 W HN 0.883 nan 8.180 nan 0.000 0.561 155 K N 2.075 122.854 120.400 0.632 0.000 2.565 155 K HA 0.493 4.814 4.320 0.001 0.000 0.251 155 K C -1.895 175.000 176.600 0.491 0.000 0.956 155 K CA -0.524 56.043 56.287 0.467 0.000 0.809 155 K CB 2.199 34.885 32.500 0.311 0.000 1.267 155 K HN 0.626 nan 8.250 nan 0.000 0.438 156 I N 2.487 123.381 120.570 0.539 0.000 2.498 156 I HA 0.360 4.530 4.170 0.001 0.000 0.301 156 I C -0.421 175.859 176.117 0.272 0.000 0.984 156 I CA -0.693 60.844 61.300 0.394 0.000 1.204 156 I CB 2.264 40.541 38.000 0.462 0.000 1.362 156 I HN 0.580 nan 8.210 nan 0.000 0.471 157 T N 6.046 120.712 114.554 0.186 0.000 2.937 157 T HA 0.464 4.814 4.350 0.001 0.000 0.297 157 T C -0.254 174.511 174.700 0.108 0.000 0.991 157 T CA -0.698 61.474 62.100 0.120 0.000 0.990 157 T CB 1.239 70.156 68.868 0.081 0.000 0.991 157 T HN 0.259 nan 8.240 nan 0.000 0.440 158 M N 2.587 122.245 119.600 0.096 0.000 2.291 158 M HA 0.347 4.827 4.480 0.001 0.000 0.324 158 M C 1.397 177.729 176.300 0.054 0.000 1.148 158 M CA -0.697 54.655 55.300 0.087 0.000 1.104 158 M CB 0.424 33.084 32.600 0.099 0.000 1.483 158 M HN 0.416 nan 8.290 nan 0.000 0.467 159 N N 2.047 120.776 118.700 0.048 0.000 2.096 159 N HA -0.214 4.527 4.740 0.001 0.000 0.195 159 N C 0.757 176.283 175.510 0.026 0.000 1.017 159 N CA 1.887 54.958 53.050 0.035 0.000 0.870 159 N CB -0.397 38.110 38.487 0.032 0.000 1.024 159 N HN 0.673 nan 8.380 nan 0.000 0.434 160 D N -1.708 118.709 120.400 0.027 0.000 2.328 160 D HA 0.155 4.796 4.640 0.001 0.000 0.226 160 D C 1.238 177.542 176.300 0.006 0.000 1.066 160 D CA 0.676 54.687 54.000 0.017 0.000 0.861 160 D CB -0.197 40.615 40.800 0.019 0.000 0.912 160 D HN 0.293 nan 8.370 nan 0.000 0.521 161 G N -0.062 108.742 108.800 0.007 0.000 2.279 161 G HA2 -0.282 3.679 3.960 0.001 0.000 0.223 161 G HA3 -0.282 3.679 3.960 0.001 0.000 0.223 161 G C 0.510 175.394 174.900 -0.027 0.000 1.015 161 G CA 0.173 45.269 45.100 -0.008 0.000 0.621 161 G HN 0.735 nan 8.290 nan 0.000 0.506 162 S N 0.495 116.171 115.700 -0.040 0.000 2.584 162 S HA 0.601 5.072 4.470 0.001 0.000 0.270 162 S C 0.278 174.795 174.600 -0.139 0.000 1.346 162 S CA 0.904 59.038 58.200 -0.111 0.000 1.018 162 S CB 1.733 64.852 63.200 -0.135 0.000 0.899 162 S HN 1.861 nan 8.310 nan 0.000 0.542 163 T N -1.179 113.204 114.554 -0.285 0.000 2.901 163 T HA 0.713 5.064 4.350 0.001 0.000 0.293 163 T C -1.657 172.713 174.700 -0.550 0.000 1.084 163 T CA -0.769 61.187 62.100 -0.241 0.000 1.008 163 T CB 0.889 69.683 68.868 -0.123 0.000 1.170 163 T HN 0.632 nan 8.240 nan 0.000 0.509 164 Y N -0.017 120.340 120.300 0.096 0.000 2.534 164 Y HA 0.698 5.248 4.550 0.001 0.000 0.345 164 Y C -0.173 175.712 175.900 -0.025 0.000 1.031 164 Y CA -0.944 57.206 58.100 0.083 0.000 1.022 164 Y CB 2.432 41.041 38.460 0.249 0.000 1.292 164 Y HN 1.005 nan 8.280 nan 0.000 0.459 165 Q N 1.152 120.866 119.800 -0.144 0.000 2.418 165 Q HA 0.797 5.137 4.340 0.001 0.000 0.282 165 Q C -1.800 173.760 176.000 -0.732 0.000 1.044 165 Q CA -0.676 54.832 55.803 -0.492 0.000 0.813 165 Q CB 2.684 31.268 28.738 -0.256 0.000 1.428 165 Q HN 0.658 nan 8.270 nan 0.000 0.402 166 S N 1.083 116.085 115.700 -1.163 0.000 2.599 166 S HA 0.425 4.896 4.470 0.001 0.000 0.287 166 S C -1.900 172.442 174.600 -0.429 0.000 1.105 166 S CA -0.618 57.157 58.200 -0.709 0.000 0.899 166 S CB 1.724 64.593 63.200 -0.551 0.000 1.100 166 S HN 0.726 nan 8.310 nan 0.000 0.482 167 D N 2.643 122.936 120.400 -0.178 0.000 2.329 167 D HA 0.318 4.959 4.640 0.001 0.000 0.232 167 D C 1.190 177.514 176.300 0.039 0.000 1.088 167 D CA -0.434 53.536 54.000 -0.050 0.000 0.835 167 D CB 0.865 41.642 40.800 -0.039 0.000 1.078 167 D HN 0.529 nan 8.370 nan 0.000 0.495 168 L N 2.482 123.750 121.223 0.075 0.000 2.265 168 L HA -0.142 4.199 4.340 0.001 0.000 0.215 168 L C 2.159 179.179 176.870 0.250 0.000 1.117 168 L CA 0.929 55.861 54.840 0.154 0.000 0.782 168 L CB -0.426 41.673 42.059 0.068 0.000 0.914 168 L HN 0.373 nan 8.230 nan 0.000 0.441 169 S N -1.306 114.494 115.700 0.166 0.000 2.515 169 S HA 0.008 4.478 4.470 0.001 0.000 0.231 169 S C 0.653 175.323 174.600 0.116 0.000 0.987 169 S CA 0.411 58.708 58.200 0.161 0.000 0.936 169 S CB -0.136 63.126 63.200 0.103 0.000 0.766 169 S HN 0.374 nan 8.310 nan 0.000 0.528 170 K N 0.928 121.392 120.400 0.107 0.000 2.395 170 K HA 0.424 4.744 4.320 0.001 0.000 0.247 170 K C -0.819 175.859 176.600 0.129 0.000 0.973 170 K CA -0.946 55.386 56.287 0.076 0.000 0.828 170 K CB 1.402 33.921 32.500 0.032 0.000 1.272 170 K HN -0.033 nan 8.250 nan 0.000 0.439 171 K N 1.128 121.590 120.400 0.102 0.000 2.586 171 K HA -0.126 4.195 4.320 0.001 0.000 0.280 171 K C 0.063 176.766 176.600 0.172 0.000 0.972 171 K CA 0.339 56.708 56.287 0.136 0.000 1.040 171 K CB 0.064 32.575 32.500 0.019 0.000 0.870 171 K HN 0.390 nan 8.250 nan 0.000 0.497 172 F N 2.142 122.169 119.950 0.129 0.000 2.595 172 F HA -0.091 4.437 4.527 0.001 0.000 0.359 172 F C 0.556 176.307 175.800 -0.082 0.000 1.147 172 F CA 0.312 58.319 58.000 0.012 0.000 1.341 172 F CB 0.457 39.410 39.000 -0.078 0.000 1.104 172 F HN 0.458 nan 8.300 nan 0.000 0.603 173 E N 5.786 125.403 120.200 -0.972 0.000 1.932 173 E HA -0.002 4.349 4.350 0.001 0.000 0.259 173 E C -0.041 176.320 176.600 -0.398 0.000 1.099 173 E CA -0.052 56.032 56.400 -0.527 0.000 0.970 173 E CB 0.058 29.490 29.700 -0.447 0.000 1.143 173 E HN 0.703 nan 8.360 nan 0.000 0.441 174 Y N 1.403 121.745 120.300 0.070 0.000 2.181 174 Y HA -0.218 4.333 4.550 0.001 0.000 0.288 174 Y C 1.882 177.901 175.900 0.198 0.000 1.146 174 Y CA 1.154 59.423 58.100 0.282 0.000 1.164 174 Y CB -0.034 38.572 38.460 0.243 0.000 0.982 174 Y HN 0.407 nan 8.280 nan 0.000 0.515 175 N N -0.644 118.215 118.700 0.265 0.000 2.258 175 N HA -0.126 4.615 4.740 0.001 0.000 0.187 175 N C 1.121 176.770 175.510 0.232 0.000 1.012 175 N CA 1.825 54.995 53.050 0.199 0.000 0.870 175 N CB -0.626 37.938 38.487 0.127 0.000 0.977 175 N HN 0.452 nan 8.380 nan 0.000 0.434 176 T N -3.171 111.509 114.554 0.211 0.000 3.380 176 T HA 0.231 4.582 4.350 0.001 0.000 0.289 176 T C 0.040 174.889 174.700 0.248 0.000 1.012 176 T CA -0.644 61.628 62.100 0.286 0.000 0.944 176 T CB 0.299 69.243 68.868 0.126 0.000 1.172 176 T HN 0.043 nan 8.240 nan 0.000 0.502 177 E N 1.766 122.176 120.200 0.349 0.000 2.373 177 E HA 0.290 4.640 4.350 0.001 0.000 0.267 177 E C -0.334 176.520 176.600 0.423 0.000 1.032 177 E CA -0.564 56.080 56.400 0.405 0.000 0.889 177 E CB 0.519 30.586 29.700 0.612 0.000 0.984 177 E HN 0.041 nan 8.360 nan 0.000 0.425 178 K N 3.500 124.076 120.400 0.294 0.000 2.139 178 K HA 0.458 4.779 4.320 0.001 0.000 0.243 178 K C -2.372 174.260 176.600 0.054 0.000 0.983 178 K CA -2.642 53.778 56.287 0.223 0.000 0.890 178 K CB 0.453 33.092 32.500 0.231 0.000 1.090 178 K HN 0.415 nan 8.250 nan 0.000 0.445 179 P HA 0.152 nan 4.420 nan 0.000 0.269 179 P C -2.394 174.749 177.300 -0.262 0.000 1.215 179 P CA -1.041 61.969 63.100 -0.151 0.000 0.780 179 P CB -0.554 31.151 31.700 0.007 0.000 0.898 180 P HA 0.064 nan 4.420 nan 0.000 0.269 180 P C -0.179 177.030 177.300 -0.151 0.000 1.211 180 P CA 0.519 63.462 63.100 -0.262 0.000 0.781 180 P CB 0.138 31.737 31.700 -0.168 0.000 0.877 181 I N -1.889 118.588 120.570 -0.154 0.000 2.957 181 I HA 0.535 4.706 4.170 0.001 0.000 0.310 181 I C -0.432 175.647 176.117 -0.063 0.000 1.063 181 I CA -1.222 60.026 61.300 -0.086 0.000 1.033 181 I CB 1.782 39.719 38.000 -0.105 0.000 1.230 181 I HN 0.002 nan 8.210 nan 0.000 0.447 182 N N 3.650 122.338 118.700 -0.019 0.000 2.430 182 N HA 0.263 5.004 4.740 0.001 0.000 0.265 182 N C 0.971 176.469 175.510 -0.020 0.000 1.100 182 N CA -0.232 52.810 53.050 -0.014 0.000 0.961 182 N CB 1.844 40.336 38.487 0.008 0.000 1.075 182 N HN 0.825 nan 8.380 nan 0.000 0.478 183 I N -0.752 119.794 120.570 -0.040 0.000 2.876 183 I HA -0.068 4.103 4.170 0.001 0.000 0.264 183 I C 1.218 177.332 176.117 -0.005 0.000 1.204 183 I CA 0.719 61.992 61.300 -0.045 0.000 1.485 183 I CB -0.130 37.811 38.000 -0.097 0.000 1.103 183 I HN 0.198 nan 8.210 nan 0.000 0.446 184 D N 1.551 121.955 120.400 0.007 0.000 2.350 184 D HA -0.221 4.419 4.640 0.001 0.000 0.216 184 D C 1.336 177.652 176.300 0.026 0.000 0.968 184 D CA 1.003 55.016 54.000 0.021 0.000 0.894 184 D CB -0.455 40.357 40.800 0.020 0.000 0.909 184 D HN 0.599 nan 8.370 nan 0.000 0.520 185 E N -0.275 119.941 120.200 0.027 0.000 2.476 185 E HA 0.229 4.580 4.350 0.001 0.000 0.196 185 E C 0.205 176.834 176.600 0.050 0.000 1.029 185 E CA -0.323 56.099 56.400 0.037 0.000 0.896 185 E CB 0.492 30.215 29.700 0.039 0.000 1.012 185 E HN 0.351 nan 8.360 nan 0.000 0.475 186 I N 2.090 122.688 120.570 0.047 0.000 2.505 186 I HA -0.039 4.132 4.170 0.001 0.000 0.287 186 I C 1.488 177.642 176.117 0.063 0.000 1.104 186 I CA 0.225 61.563 61.300 0.063 0.000 1.387 186 I CB 0.823 38.855 38.000 0.052 0.000 1.404 186 I HN 0.025 nan 8.210 nan 0.000 0.528 187 K N 4.337 124.778 120.400 0.067 0.000 2.021 187 K HA -0.010 4.311 4.320 0.001 0.000 0.205 187 K C 0.567 177.202 176.600 0.058 0.000 1.047 187 K CA 1.117 57.438 56.287 0.056 0.000 0.943 187 K CB 0.320 32.849 32.500 0.048 0.000 0.725 187 K HN 0.802 nan 8.250 nan 0.000 0.439 188 T N -1.454 113.140 114.554 0.068 0.000 2.903 188 T HA 0.581 4.932 4.350 0.001 0.000 0.299 188 T C -0.439 174.311 174.700 0.084 0.000 1.093 188 T CA -1.018 61.120 62.100 0.064 0.000 1.002 188 T CB 1.668 70.569 68.868 0.057 0.000 1.127 188 T HN 0.041 nan 8.240 nan 0.000 0.488 189 I N 1.100 121.706 120.570 0.061 0.000 2.498 189 I HA 0.677 4.848 4.170 0.001 0.000 0.290 189 I C -0.663 175.464 176.117 0.017 0.000 1.032 189 I CA -0.868 60.472 61.300 0.067 0.000 1.073 189 I CB 2.177 40.183 38.000 0.010 0.000 1.251 189 I HN 0.717 nan 8.210 nan 0.000 0.426 190 E N 4.441 124.680 120.200 0.065 0.000 2.266 190 E HA 0.835 5.185 4.350 0.001 0.000 0.268 190 E C -1.621 174.941 176.600 -0.063 0.000 0.879 190 E CA -0.592 55.803 56.400 -0.008 0.000 0.762 190 E CB 2.228 31.965 29.700 0.062 0.000 1.199 190 E HN 0.742 nan 8.360 nan 0.000 0.422 191 A N 3.718 126.402 122.820 -0.228 0.000 2.449 191 A HA 0.729 5.050 4.320 0.001 0.000 0.302 191 A C -1.150 176.153 177.584 -0.468 0.000 1.048 191 A CA -0.662 51.168 52.037 -0.344 0.000 0.708 191 A CB 1.496 20.350 19.000 -0.243 0.000 1.274 191 A HN 0.613 nan 8.150 nan 0.000 0.410 192 E N 1.303 121.123 120.200 -0.633 0.000 2.275 192 E HA 0.505 4.856 4.350 0.001 0.000 0.270 192 E C -1.360 175.034 176.600 -0.344 0.000 0.882 192 E CA -0.418 55.701 56.400 -0.469 0.000 0.758 192 E CB 2.215 31.634 29.700 -0.469 0.000 1.195 192 E HN 0.620 nan 8.360 nan 0.000 0.419 193 I N 2.632 123.037 120.570 -0.275 0.000 2.460 193 I HA 0.384 4.554 4.170 0.001 0.000 0.298 193 I C 0.040 176.049 176.117 -0.179 0.000 0.989 193 I CA -0.688 60.474 61.300 -0.231 0.000 1.173 193 I CB 1.215 39.046 38.000 -0.283 0.000 1.338 193 I HN 0.365 nan 8.210 nan 0.000 0.456 194 N N 0.000 118.671 118.700 -0.049 0.000 1.763 194 N HA 0.000 4.741 4.740 0.001 0.000 0.220 194 N CA 0.000 53.118 53.050 0.113 0.000 0.885 194 N CB 0.000 38.546 38.487 0.099 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667