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 2gfg_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKEIEIERKT LVSKETFKRL ISQLHIGEGD FKLQRNHYFE TDDFQLKKQS DATA SEQUENCE SALRIREKEA IFTFTLKQPH PAGLLETNQT LSKQEAKLAL ESAHFPSGEV DATA SEQUENCE XDALRDLSIP ISQLKHIGTL STSRAEISYE QGILCLDHSS YLGIEDYEIE DATA SEQUENCE FEGTSEEHAT VTFQEILKTF SISQVPTENK IQRFFS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.896 174.900 -0.006 0.000 0.946 2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 K N 1.270 121.665 120.400 -0.009 0.000 2.183 3 K HA 0.606 4.926 4.320 -0.000 0.000 0.274 3 K C -1.332 175.261 176.600 -0.012 0.000 1.009 3 K CA -0.240 56.038 56.287 -0.015 0.000 0.888 3 K CB 2.369 34.860 32.500 -0.016 0.000 1.078 3 K HN 0.037 nan 8.250 nan 0.000 0.459 4 E N 4.141 124.332 120.200 -0.015 0.000 2.278 4 E HA 0.204 4.553 4.350 -0.000 0.000 0.272 4 E C -0.943 175.647 176.600 -0.016 0.000 0.890 4 E CA -0.809 55.583 56.400 -0.013 0.000 0.770 4 E CB 1.183 30.876 29.700 -0.012 0.000 1.212 4 E HN 0.432 nan 8.360 nan 0.000 0.415 5 I N 3.133 123.695 120.570 -0.014 0.000 2.452 5 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 5 I C 1.044 177.150 176.117 -0.017 0.000 1.079 5 I CA 0.116 61.408 61.300 -0.014 0.000 1.387 5 I CB 0.239 38.233 38.000 -0.010 0.000 1.404 5 I HN 0.838 nan 8.210 nan 0.000 0.522 6 E N 7.342 127.529 120.200 -0.021 0.000 2.194 6 E HA 0.462 4.812 4.350 -0.000 0.000 0.284 6 E C -0.583 176.001 176.600 -0.027 0.000 1.035 6 E CA -0.489 55.894 56.400 -0.028 0.000 0.836 6 E CB 0.755 30.438 29.700 -0.028 0.000 1.070 6 E HN 0.484 nan 8.360 nan 0.000 0.401 7 I N 3.019 123.571 120.570 -0.031 0.000 2.347 7 I HA 0.285 4.455 4.170 -0.000 0.000 0.283 7 I C 0.129 176.222 176.117 -0.040 0.000 1.058 7 I CA -0.118 61.170 61.300 -0.020 0.000 1.202 7 I CB 1.365 39.368 38.000 0.005 0.000 1.386 7 I HN 0.704 nan 8.210 nan 0.000 0.475 8 E N 5.841 126.011 120.200 -0.050 0.000 2.293 8 E HA 0.627 4.977 4.350 -0.000 0.000 0.270 8 E C -1.083 175.435 176.600 -0.137 0.000 0.879 8 E CA -0.952 55.397 56.400 -0.085 0.000 0.756 8 E CB 1.584 31.237 29.700 -0.078 0.000 1.208 8 E HN 0.276 nan 8.360 nan 0.000 0.428 9 R N 2.866 123.212 120.500 -0.258 0.000 2.621 9 R HA 0.497 4.837 4.340 -0.000 0.000 0.292 9 R C -0.879 175.011 176.300 -0.684 0.000 0.969 9 R CA -0.759 54.973 56.100 -0.613 0.000 0.887 9 R CB 1.914 31.525 30.300 -1.149 0.000 1.180 9 R HN 0.680 nan 8.270 nan 0.000 0.450 10 K N -0.599 119.523 120.400 -0.463 0.000 2.532 10 K HA 0.638 4.958 4.320 -0.000 0.000 0.265 10 K C -1.152 175.520 176.600 0.119 0.000 0.948 10 K CA -0.790 55.440 56.287 -0.095 0.000 0.842 10 K CB 2.587 35.077 32.500 -0.018 0.000 1.392 10 K HN 0.420 nan 8.250 nan 0.000 0.436 11 T N 1.391 116.098 114.554 0.255 0.000 2.942 11 T HA 0.343 4.693 4.350 -0.000 0.000 0.327 11 T C -1.170 173.644 174.700 0.190 0.000 1.360 11 T CA -0.820 61.416 62.100 0.226 0.000 1.055 11 T CB 0.956 69.996 68.868 0.286 0.000 1.261 11 T HN 0.566 nan 8.240 nan 0.000 0.485 12 L N 3.705 125.012 121.223 0.140 0.000 2.461 12 L HA 0.625 4.965 4.340 -0.000 0.000 0.272 12 L C 0.428 177.382 176.870 0.140 0.000 1.197 12 L CA -0.381 54.540 54.840 0.136 0.000 0.836 12 L CB 0.744 42.855 42.059 0.086 0.000 1.105 12 L HN 0.562 nan 8.230 nan 0.000 0.477 13 V N -1.198 118.817 119.914 0.168 0.000 3.130 13 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 13 V C 0.017 176.178 176.094 0.112 0.000 1.158 13 V CA -0.856 61.526 62.300 0.136 0.000 1.029 13 V CB 1.661 33.582 31.823 0.163 0.000 1.057 13 V HN 0.830 nan 8.190 nan 0.000 0.436 14 S N 0.531 116.257 115.700 0.044 0.000 2.608 14 S HA 0.251 4.721 4.470 -0.000 0.000 0.261 14 S C 0.945 175.439 174.600 -0.176 0.000 1.314 14 S CA 0.448 58.635 58.200 -0.021 0.000 0.992 14 S CB 0.775 63.958 63.200 -0.029 0.000 0.935 14 S HN 1.069 nan 8.310 nan 0.000 0.564 15 K N 0.437 120.631 120.400 -0.344 0.000 2.097 15 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 15 K C 1.748 178.129 176.600 -0.364 0.000 1.049 15 K CA 1.694 57.532 56.287 -0.748 0.000 0.933 15 K CB -0.278 31.904 32.500 -0.530 0.000 0.717 15 K HN 0.701 nan 8.250 nan 0.000 0.442 16 E N -0.202 119.888 120.200 -0.183 0.000 2.072 16 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 16 E C 1.942 178.502 176.600 -0.066 0.000 0.985 16 E CA 1.712 58.052 56.400 -0.101 0.000 0.801 16 E CB -0.353 29.310 29.700 -0.062 0.000 0.750 16 E HN 0.247 nan 8.360 nan 0.000 0.452 17 T N 0.588 115.113 114.554 -0.048 0.000 2.684 17 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 17 T C 1.517 176.203 174.700 -0.023 0.000 1.036 17 T CA 1.205 63.293 62.100 -0.019 0.000 1.148 17 T CB -0.484 68.388 68.868 0.007 0.000 0.863 17 T HN 0.124 nan 8.240 nan 0.000 0.436 18 F N 1.926 121.758 119.950 -0.196 0.000 2.095 18 F HA -0.124 4.402 4.527 -0.000 0.000 0.298 18 F C 2.231 177.945 175.800 -0.144 0.000 1.104 18 F CA 1.486 59.378 58.000 -0.180 0.000 1.232 18 F CB -0.142 38.657 39.000 -0.335 0.000 0.987 18 F HN 0.029 nan 8.300 nan 0.000 0.475 19 K N -0.485 119.914 120.400 -0.002 0.000 2.147 19 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 19 K C 2.241 178.797 176.600 -0.073 0.000 1.049 19 K CA 1.370 57.633 56.287 -0.040 0.000 0.936 19 K CB -0.227 32.247 32.500 -0.043 0.000 0.722 19 K HN 0.217 nan 8.250 nan 0.000 0.446 20 R N 0.912 121.367 120.500 -0.075 0.000 2.090 20 R HA -0.000 4.340 4.340 -0.000 0.000 0.228 20 R C 2.117 178.354 176.300 -0.105 0.000 1.110 20 R CA 0.733 56.800 56.100 -0.055 0.000 0.973 20 R CB -0.058 30.233 30.300 -0.016 0.000 0.869 20 R HN 0.098 nan 8.270 nan 0.000 0.440 21 L N 0.307 121.393 121.223 -0.229 0.000 2.046 21 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 21 L C 2.292 178.971 176.870 -0.320 0.000 1.077 21 L CA 1.295 55.878 54.840 -0.428 0.000 0.747 21 L CB -0.316 41.404 42.059 -0.564 0.000 0.896 21 L HN 0.241 nan 8.230 nan 0.000 0.432 22 I N -1.110 119.306 120.570 -0.257 0.000 2.208 22 I HA -0.340 3.829 4.170 -0.000 0.000 0.245 22 I C 2.831 178.901 176.117 -0.079 0.000 1.097 22 I CA 1.513 62.738 61.300 -0.126 0.000 1.363 22 I CB -0.301 37.684 38.000 -0.025 0.000 1.051 22 I HN 0.230 nan 8.210 nan 0.000 0.413 23 S N -0.038 115.615 115.700 -0.077 0.000 2.355 23 S HA -0.269 4.201 4.470 -0.000 0.000 0.222 23 S C 2.066 176.570 174.600 -0.160 0.000 1.031 23 S CA 1.660 59.825 58.200 -0.059 0.000 0.993 23 S CB -0.183 63.000 63.200 -0.028 0.000 0.859 23 S HN 0.440 nan 8.310 nan 0.000 0.453 24 Q N -0.235 119.480 119.800 -0.141 0.000 2.172 24 Q HA 0.114 4.454 4.340 -0.000 0.000 0.200 24 Q C 1.768 177.581 176.000 -0.311 0.000 0.964 24 Q CA 1.038 56.752 55.803 -0.147 0.000 0.855 24 Q CB -0.045 28.787 28.738 0.156 0.000 0.918 24 Q HN 0.551 nan 8.270 nan 0.000 0.444 25 L N -0.197 120.902 121.223 -0.207 0.000 2.591 25 L HA 0.031 4.371 4.340 -0.000 0.000 0.228 25 L C -0.307 176.521 176.870 -0.070 0.000 1.133 25 L CA -0.055 54.723 54.840 -0.102 0.000 0.880 25 L CB -0.092 41.934 42.059 -0.056 0.000 1.033 25 L HN 0.336 nan 8.230 nan 0.000 0.450 26 H N -0.363 118.731 119.070 0.041 0.000 2.819 26 H HA -0.114 4.442 4.556 -0.000 0.000 0.315 26 H C 0.011 175.354 175.328 0.025 0.000 1.242 26 H CA 0.239 56.307 56.048 0.035 0.000 1.157 26 H CB -1.607 28.176 29.762 0.036 0.000 1.451 26 H HN 0.107 nan 8.280 nan 0.000 0.430 27 I N 0.872 121.486 120.570 0.073 0.000 2.395 27 I HA 0.325 4.494 4.170 -0.000 0.000 0.289 27 I C 1.600 177.791 176.117 0.122 0.000 1.023 27 I CA 0.084 61.416 61.300 0.054 0.000 1.350 27 I CB 1.245 39.234 38.000 -0.017 0.000 1.409 27 I HN 0.325 nan 8.210 nan 0.000 0.507 28 G N 3.772 112.642 108.800 0.118 0.000 2.511 28 G HA2 0.280 4.240 3.960 -0.000 0.000 0.316 28 G HA3 0.280 4.240 3.960 -0.000 0.000 0.316 28 G C 0.622 175.667 174.900 0.242 0.000 1.210 28 G CA -0.256 44.932 45.100 0.148 0.000 0.969 28 G HN 0.542 nan 8.290 nan 0.000 0.492 29 E N -0.144 120.177 120.200 0.203 0.000 2.150 29 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 29 E C 2.645 179.385 176.600 0.233 0.000 0.985 29 E CA 1.089 57.626 56.400 0.229 0.000 0.814 29 E CB -0.466 29.309 29.700 0.125 0.000 0.752 29 E HN 0.683 nan 8.360 nan 0.000 0.466 30 G N 0.761 109.652 108.800 0.152 0.000 2.534 30 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 30 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 30 G C 0.991 175.948 174.900 0.095 0.000 1.128 30 G CA 0.817 45.983 45.100 0.111 0.000 0.784 30 G HN 0.330 nan 8.290 nan 0.000 0.542 31 D N -0.028 120.424 120.400 0.085 0.000 2.178 31 D HA 0.017 4.657 4.640 -0.000 0.000 0.202 31 D C 0.403 176.640 176.300 -0.105 0.000 0.974 31 D CA 0.264 54.241 54.000 -0.039 0.000 0.841 31 D CB -0.098 40.626 40.800 -0.127 0.000 0.953 31 D HN 0.280 nan 8.370 nan 0.000 0.478 32 F N 1.187 121.172 119.950 0.059 0.000 2.456 32 F HA 0.246 4.773 4.527 -0.000 0.000 0.358 32 F C 0.809 176.642 175.800 0.055 0.000 1.095 32 F CA 0.069 58.115 58.000 0.076 0.000 1.216 32 F CB 0.679 39.747 39.000 0.112 0.000 1.125 32 F HN -0.454 nan 8.300 nan 0.000 0.549 33 K N 4.555 125.067 120.400 0.186 0.000 2.397 33 K HA 0.477 4.797 4.320 -0.000 0.000 0.253 33 K C -1.094 175.564 176.600 0.097 0.000 0.932 33 K CA -0.793 55.558 56.287 0.107 0.000 0.795 33 K CB 2.149 34.676 32.500 0.045 0.000 1.159 33 K HN 0.465 nan 8.250 nan 0.000 0.424 34 L N 3.933 125.193 121.223 0.061 0.000 2.367 34 L HA 0.147 4.487 4.340 -0.000 0.000 0.275 34 L C 0.246 177.110 176.870 -0.011 0.000 1.129 34 L CA 0.093 54.946 54.840 0.022 0.000 0.839 34 L CB 0.398 42.458 42.059 0.001 0.000 1.133 34 L HN 0.611 nan 8.230 nan 0.000 0.453 35 Q N 3.575 123.359 119.800 -0.027 0.000 2.389 35 Q HA 0.620 4.960 4.340 -0.000 0.000 0.277 35 Q C -1.262 174.683 176.000 -0.093 0.000 1.082 35 Q CA -1.134 54.636 55.803 -0.054 0.000 0.810 35 Q CB 2.445 31.163 28.738 -0.032 0.000 1.374 35 Q HN 0.514 nan 8.270 nan 0.000 0.422 36 R N 1.969 122.393 120.500 -0.126 0.000 2.343 36 R HA 0.430 4.770 4.340 -0.000 0.000 0.320 36 R C -0.974 175.133 176.300 -0.322 0.000 0.956 36 R CA -0.742 55.213 56.100 -0.242 0.000 0.836 36 R CB 1.250 31.390 30.300 -0.267 0.000 1.151 36 R HN 0.603 nan 8.270 nan 0.000 0.450 37 N N 3.065 121.521 118.700 -0.407 0.000 2.457 37 N HA 0.147 4.887 4.740 -0.000 0.000 0.250 37 N C -0.897 174.122 175.510 -0.820 0.000 0.982 37 N CA -0.260 52.483 53.050 -0.511 0.000 0.941 37 N CB 1.110 39.295 38.487 -0.504 0.000 1.120 37 N HN 0.423 nan 8.380 nan 0.000 0.505 38 H N 2.844 121.698 119.070 -0.359 0.000 2.640 38 H HA 0.178 4.733 4.556 -0.000 0.000 0.297 38 H C -0.420 174.741 175.328 -0.279 0.000 1.073 38 H CA -0.121 55.773 56.048 -0.257 0.000 1.305 38 H CB 0.518 30.225 29.762 -0.091 0.000 1.404 38 H HN 0.393 nan 8.280 nan 0.000 0.459 39 Y N 2.556 122.811 120.300 -0.076 0.000 2.334 39 Y HA 0.253 4.803 4.550 -0.000 0.000 0.328 39 Y C -0.071 175.640 175.900 -0.314 0.000 1.130 39 Y CA -0.613 57.418 58.100 -0.115 0.000 1.163 39 Y CB 0.708 39.053 38.460 -0.191 0.000 1.207 39 Y HN 0.393 nan 8.280 nan 0.000 0.471 40 F N 1.372 121.498 119.950 0.292 0.000 2.532 40 F HA 0.605 5.132 4.527 -0.000 0.000 0.321 40 F C -0.168 175.708 175.800 0.126 0.000 1.089 40 F CA -0.832 57.304 58.000 0.227 0.000 0.926 40 F CB 2.292 41.476 39.000 0.307 0.000 1.168 40 F HN 0.391 nan 8.300 nan 0.000 0.459 41 E N 0.514 120.864 120.200 0.251 0.000 2.388 41 E HA 0.329 4.679 4.350 -0.000 0.000 0.281 41 E C -1.092 175.529 176.600 0.035 0.000 1.046 41 E CA -0.741 55.729 56.400 0.117 0.000 0.825 41 E CB 1.372 31.117 29.700 0.076 0.000 1.243 41 E HN 0.577 nan 8.360 nan 0.000 0.438 42 T N 0.349 114.889 114.554 -0.023 0.000 2.828 42 T HA 0.270 4.620 4.350 -0.000 0.000 0.290 42 T C 0.493 175.006 174.700 -0.312 0.000 1.019 42 T CA -0.318 61.724 62.100 -0.097 0.000 1.031 42 T CB 0.642 69.475 68.868 -0.057 0.000 1.001 42 T HN 0.350 nan 8.240 nan 0.000 0.531 43 D N 0.434 120.659 120.400 -0.292 0.000 2.219 43 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 43 D C 1.180 177.142 176.300 -0.564 0.000 0.970 43 D CA 0.959 54.693 54.000 -0.443 0.000 0.851 43 D CB -0.205 40.466 40.800 -0.216 0.000 0.943 43 D HN 0.612 nan 8.370 nan 0.000 0.488 44 D N -0.562 119.663 120.400 -0.291 0.000 2.349 44 D HA -0.020 4.619 4.640 -0.000 0.000 0.224 44 D C 0.153 176.484 176.300 0.051 0.000 1.029 44 D CA -0.032 53.913 54.000 -0.091 0.000 0.879 44 D CB -0.226 40.567 40.800 -0.012 0.000 0.906 44 D HN 0.111 nan 8.370 nan 0.000 0.528 45 F N 0.009 119.969 119.950 0.018 0.000 3.040 45 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 45 F C 1.450 177.256 175.800 0.010 0.000 0.948 45 F CA 0.028 58.035 58.000 0.013 0.000 1.022 45 F CB -2.334 36.669 39.000 0.006 0.000 1.023 45 F HN 0.069 nan 8.300 nan 0.000 0.742 46 Q N -0.144 119.719 119.800 0.106 0.000 2.167 46 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 46 Q C 2.231 178.270 176.000 0.065 0.000 0.970 46 Q CA 1.427 57.274 55.803 0.073 0.000 0.855 46 Q CB 0.057 28.818 28.738 0.039 0.000 0.911 46 Q HN 0.686 nan 8.270 nan 0.000 0.438 47 L N 0.636 121.901 121.223 0.069 0.000 2.056 47 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 47 L C 2.561 179.461 176.870 0.049 0.000 1.078 47 L CA 1.169 56.038 54.840 0.049 0.000 0.749 47 L CB -0.309 41.780 42.059 0.049 0.000 0.901 47 L HN 0.134 nan 8.230 nan 0.000 0.433 48 K N 0.570 121.020 120.400 0.083 0.000 2.057 48 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 48 K C 2.081 178.701 176.600 0.033 0.000 1.049 48 K CA 1.469 57.788 56.287 0.054 0.000 0.931 48 K CB 0.074 32.615 32.500 0.068 0.000 0.714 48 K HN 0.176 nan 8.250 nan 0.000 0.440 49 K N 0.072 120.505 120.400 0.054 0.000 2.147 49 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 49 K C 1.603 178.215 176.600 0.019 0.000 1.049 49 K CA 1.060 57.367 56.287 0.034 0.000 0.936 49 K CB 0.127 32.657 32.500 0.050 0.000 0.722 49 K HN 0.209 nan 8.250 nan 0.000 0.446 50 Q N 0.141 119.953 119.800 0.019 0.000 2.247 50 Q HA 0.127 4.467 4.340 -0.000 0.000 0.205 50 Q C -0.155 175.845 176.000 -0.001 0.000 0.896 50 Q CA 0.132 55.940 55.803 0.007 0.000 0.950 50 Q CB 0.778 29.519 28.738 0.004 0.000 1.054 50 Q HN 0.132 nan 8.270 nan 0.000 0.482 51 S N 0.174 115.873 115.700 -0.000 0.000 3.533 51 S HA -0.133 4.337 4.470 -0.000 0.000 0.347 51 S C 0.165 174.758 174.600 -0.011 0.000 1.101 51 S CA 0.798 58.993 58.200 -0.008 0.000 1.009 51 S CB -1.280 61.913 63.200 -0.012 0.000 0.916 51 S HN 0.369 nan 8.310 nan 0.000 0.496 52 S N 0.177 115.873 115.700 -0.007 0.000 2.739 52 S HA 0.933 5.403 4.470 -0.000 0.000 0.306 52 S C -0.064 174.531 174.600 -0.009 0.000 1.115 52 S CA -0.229 57.963 58.200 -0.013 0.000 0.985 52 S CB 2.105 65.294 63.200 -0.019 0.000 1.133 52 S HN 1.014 nan 8.310 nan 0.000 0.541 53 A N 1.081 123.894 122.820 -0.012 0.000 2.465 53 A HA 0.681 5.001 4.320 -0.000 0.000 0.292 53 A C -1.766 175.833 177.584 0.026 0.000 1.041 53 A CA -0.457 51.584 52.037 0.007 0.000 0.718 53 A CB 0.920 19.913 19.000 -0.013 0.000 1.266 53 A HN 0.580 nan 8.150 nan 0.000 0.403 54 L N 2.965 124.239 121.223 0.085 0.000 2.329 54 L HA 0.928 5.268 4.340 -0.000 0.000 0.279 54 L C 0.120 177.189 176.870 0.332 0.000 1.014 54 L CA -0.116 54.777 54.840 0.087 0.000 0.814 54 L CB 1.286 43.353 42.059 0.014 0.000 1.257 54 L HN 0.886 nan 8.230 nan 0.000 0.424 55 R N 4.413 125.103 120.500 0.316 0.000 2.739 55 R HA 0.661 5.001 4.340 -0.000 0.000 0.271 55 R C -1.858 174.734 176.300 0.487 0.000 1.010 55 R CA -0.869 55.504 56.100 0.455 0.000 0.897 55 R CB 1.310 31.832 30.300 0.370 0.000 1.236 55 R HN 0.592 nan 8.270 nan 0.000 0.466 56 I N 2.201 123.100 120.570 0.549 0.000 2.382 56 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 56 I C -0.091 176.253 176.117 0.379 0.000 1.002 56 I CA -0.865 60.736 61.300 0.503 0.000 1.135 56 I CB 1.813 40.131 38.000 0.531 0.000 1.288 56 I HN 0.538 nan 8.210 nan 0.000 0.448 57 R N 6.013 126.674 120.500 0.268 0.000 2.254 57 R HA 0.281 4.621 4.340 -0.000 0.000 0.318 57 R C -0.394 175.980 176.300 0.124 0.000 1.031 57 R CA -0.336 55.854 56.100 0.150 0.000 0.905 57 R CB 0.977 31.328 30.300 0.085 0.000 1.050 57 R HN 0.592 nan 8.270 nan 0.000 0.456 58 E N 4.626 124.857 120.200 0.050 0.000 2.113 58 E HA 0.213 4.563 4.350 -0.000 0.000 0.273 58 E C -1.460 175.016 176.600 -0.207 0.000 0.924 58 E CA -0.605 55.675 56.400 -0.199 0.000 0.764 58 E CB 0.964 30.645 29.700 -0.032 0.000 1.104 58 E HN 0.488 nan 8.360 nan 0.000 0.406 59 K N 4.137 124.370 120.400 -0.278 0.000 2.570 59 K HA 0.032 4.352 4.320 -0.000 0.000 0.256 59 K C -1.036 175.470 176.600 -0.157 0.000 0.939 59 K CA -0.147 56.046 56.287 -0.157 0.000 0.833 59 K CB 0.911 33.361 32.500 -0.083 0.000 1.318 59 K HN 0.707 nan 8.250 nan 0.000 0.433 60 E N 2.532 122.667 120.200 -0.108 0.000 2.403 60 E HA -0.333 4.017 4.350 -0.000 0.000 0.241 60 E C 0.177 176.722 176.600 -0.091 0.000 1.201 60 E CA 1.265 57.620 56.400 -0.074 0.000 0.721 60 E CB -2.261 27.414 29.700 -0.041 0.000 1.245 60 E HN 1.193 nan 8.360 nan 0.000 0.392 61 A N -2.017 120.709 122.820 -0.156 0.000 3.396 61 A HA -0.268 4.052 4.320 -0.000 0.000 0.267 61 A C 0.587 178.071 177.584 -0.168 0.000 1.139 61 A CA 1.338 53.285 52.037 -0.150 0.000 1.115 61 A CB -1.839 17.147 19.000 -0.024 0.000 1.133 61 A HN 0.757 nan 8.150 nan 0.000 0.920 62 I N -0.339 120.118 120.570 -0.189 0.000 2.440 62 I HA 0.669 4.839 4.170 -0.000 0.000 0.294 62 I C -0.306 175.669 176.117 -0.237 0.000 0.995 62 I CA -0.508 60.742 61.300 -0.083 0.000 1.306 62 I CB 0.680 38.672 38.000 -0.012 0.000 1.407 62 I HN 0.164 nan 8.210 nan 0.000 0.501 63 F N 4.429 124.407 119.950 0.046 0.000 2.482 63 F HA 0.537 5.063 4.527 -0.000 0.000 0.331 63 F C 0.053 175.902 175.800 0.082 0.000 1.115 63 F CA -0.516 57.522 58.000 0.063 0.000 0.955 63 F CB 1.966 40.990 39.000 0.041 0.000 1.136 63 F HN 0.234 nan 8.300 nan 0.000 0.452 64 T N 3.828 118.543 114.554 0.269 0.000 2.841 64 T HA 0.317 4.667 4.350 -0.000 0.000 0.285 64 T C -1.239 173.646 174.700 0.310 0.000 0.991 64 T CA -0.448 61.789 62.100 0.230 0.000 0.966 64 T CB 0.920 69.873 68.868 0.143 0.000 0.962 64 T HN 0.263 nan 8.240 nan 0.000 0.438 65 F N 3.474 123.481 119.950 0.096 0.000 2.424 65 F HA 0.549 5.076 4.527 0.000 0.000 0.356 65 F C 0.105 175.926 175.800 0.034 0.000 1.110 65 F CA -0.518 57.518 58.000 0.061 0.000 1.161 65 F CB 0.377 39.390 39.000 0.021 0.000 1.115 65 F HN 0.423 nan 8.300 nan 0.000 0.507 66 T N 7.433 121.933 114.554 -0.090 0.000 2.921 66 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 66 T C -1.578 172.976 174.700 -0.243 0.000 1.013 66 T CA -0.535 61.479 62.100 -0.142 0.000 0.990 66 T CB 1.662 70.535 68.868 0.008 0.000 1.023 66 T HN 0.499 nan 8.240 nan 0.000 0.447 67 L N 2.857 123.931 121.223 -0.247 0.000 2.325 67 L HA 0.636 4.975 4.340 -0.000 0.000 0.281 67 L C -0.547 176.260 176.870 -0.104 0.000 1.004 67 L CA -0.455 54.262 54.840 -0.205 0.000 0.823 67 L CB 1.207 43.105 42.059 -0.269 0.000 1.236 67 L HN 0.330 nan 8.230 nan 0.000 0.415 68 K N 4.030 124.395 120.400 -0.059 0.000 2.211 68 K HA 0.566 4.886 4.320 -0.000 0.000 0.275 68 K C -0.634 175.942 176.600 -0.040 0.000 1.024 68 K CA -0.538 55.727 56.287 -0.036 0.000 0.887 68 K CB 1.372 33.864 32.500 -0.012 0.000 1.084 68 K HN 0.780 nan 8.250 nan 0.000 0.463 69 Q N 2.458 122.235 119.800 -0.038 0.000 2.315 69 Q HA 0.397 4.737 4.340 -0.000 0.000 0.273 69 Q C -2.825 173.159 176.000 -0.027 0.000 1.053 69 Q CA -2.309 53.473 55.803 -0.035 0.000 0.817 69 Q CB 2.727 31.438 28.738 -0.044 0.000 1.326 69 Q HN 0.342 nan 8.270 nan 0.000 0.423 70 P HA 0.295 nan 4.420 nan 0.000 0.280 70 P C -1.298 175.992 177.300 -0.017 0.000 1.244 70 P CA 0.596 63.685 63.100 -0.018 0.000 0.784 70 P CB 0.670 32.361 31.700 -0.015 0.000 0.913 71 H N 1.205 120.265 119.070 -0.015 0.000 2.990 71 H HA 0.448 5.004 4.556 -0.000 0.000 0.343 71 H C -2.355 172.967 175.328 -0.011 0.000 1.270 71 H CA -1.312 54.728 56.048 -0.013 0.000 1.118 71 H CB 0.074 29.827 29.762 -0.014 0.000 1.861 71 H HN 0.155 nan 8.280 nan 0.000 0.544 72 P HA -0.109 nan 4.420 nan 0.000 0.214 72 P C 1.972 179.267 177.300 -0.008 0.000 1.163 72 P CA 2.825 65.920 63.100 -0.008 0.000 0.889 72 P CB -0.327 31.369 31.700 -0.007 0.000 0.790 73 A N -1.443 121.372 122.820 -0.008 0.000 2.067 73 A HA 0.346 4.666 4.320 -0.000 0.000 0.219 73 A C 1.276 178.854 177.584 -0.009 0.000 1.158 73 A CA 1.655 53.687 52.037 -0.008 0.000 0.661 73 A CB -0.909 18.087 19.000 -0.007 0.000 0.801 73 A HN 0.414 nan 8.150 nan 0.000 0.452 74 G N -3.225 105.569 108.800 -0.011 0.000 2.350 74 G HA2 0.332 4.292 3.960 -0.000 0.000 0.276 74 G HA3 0.332 4.292 3.960 -0.000 0.000 0.276 74 G C -1.171 173.720 174.900 -0.016 0.000 1.313 74 G CA -0.302 44.790 45.100 -0.013 0.000 0.903 74 G HN 0.604 nan 8.290 nan 0.000 0.490 75 L N 1.162 122.374 121.223 -0.018 0.000 2.313 75 L HA 0.623 4.962 4.340 -0.000 0.000 0.282 75 L C 0.922 177.779 176.870 -0.021 0.000 1.092 75 L CA -0.395 54.433 54.840 -0.020 0.000 0.831 75 L CB -0.370 41.677 42.059 -0.020 0.000 1.159 75 L HN 0.826 nan 8.230 nan 0.000 0.442 76 L N 0.287 121.496 121.223 -0.023 0.000 2.289 76 L HA 0.720 5.060 4.340 -0.000 0.000 0.285 76 L C 0.102 176.953 176.870 -0.031 0.000 1.049 76 L CA -0.274 54.551 54.840 -0.025 0.000 0.804 76 L CB 1.445 43.489 42.059 -0.025 0.000 1.195 76 L HN 0.530 nan 8.230 nan 0.000 0.428 77 E N 1.854 122.037 120.200 -0.029 0.000 2.081 77 E HA 0.339 4.689 4.350 -0.000 0.000 0.276 77 E C -0.688 175.888 176.600 -0.040 0.000 0.950 77 E CA -0.542 55.838 56.400 -0.033 0.000 0.776 77 E CB 1.341 31.028 29.700 -0.021 0.000 1.094 77 E HN 0.795 nan 8.360 nan 0.000 0.402 78 T N 5.887 120.403 114.554 -0.063 0.000 2.728 78 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 78 T C -0.148 174.506 174.700 -0.076 0.000 0.940 78 T CA -0.648 61.410 62.100 -0.070 0.000 1.013 78 T CB 0.096 68.906 68.868 -0.098 0.000 0.912 78 T HN 0.384 nan 8.240 nan 0.000 0.484 79 N N 3.196 121.876 118.700 -0.034 0.000 2.370 79 N HA 0.395 5.135 4.740 -0.000 0.000 0.303 79 N C -0.704 174.823 175.510 0.029 0.000 1.103 79 N CA -0.624 52.425 53.050 -0.003 0.000 0.848 79 N CB 2.331 40.827 38.487 0.015 0.000 1.235 79 N HN 0.608 nan 8.380 nan 0.000 0.496 80 Q N 0.948 120.797 119.800 0.081 0.000 2.334 80 Q HA 0.202 4.542 4.340 -0.000 0.000 0.249 80 Q C -1.429 174.665 176.000 0.157 0.000 0.909 80 Q CA -0.483 55.392 55.803 0.121 0.000 0.823 80 Q CB 0.993 29.829 28.738 0.165 0.000 1.353 80 Q HN 0.484 nan 8.270 nan 0.000 0.433 81 T N 4.552 119.176 114.554 0.116 0.000 2.853 81 T HA 0.262 4.612 4.350 -0.000 0.000 0.298 81 T C 0.164 174.936 174.700 0.120 0.000 0.978 81 T CA 0.167 62.340 62.100 0.122 0.000 1.152 81 T CB 0.072 68.993 68.868 0.090 0.000 0.914 81 T HN 0.421 nan 8.240 nan 0.000 0.539 82 L N 2.912 124.223 121.223 0.146 0.000 2.334 82 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 82 L C 1.088 177.997 176.870 0.066 0.000 1.036 82 L CA -0.982 53.905 54.840 0.079 0.000 0.807 82 L CB 1.423 43.506 42.059 0.040 0.000 1.231 82 L HN 0.714 nan 8.230 nan 0.000 0.438 83 S N 0.669 116.363 115.700 -0.010 0.000 2.614 83 S HA 0.273 4.743 4.470 -0.000 0.000 0.265 83 S C 1.074 175.588 174.600 -0.142 0.000 1.303 83 S CA -0.010 58.173 58.200 -0.029 0.000 1.000 83 S CB 1.385 64.560 63.200 -0.042 0.000 0.935 83 S HN 0.671 nan 8.310 nan 0.000 0.551 84 K N 0.439 120.764 120.400 -0.125 0.000 2.103 84 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 84 K C 2.243 178.650 176.600 -0.323 0.000 1.048 84 K CA 1.992 58.112 56.287 -0.279 0.000 0.930 84 K CB -1.513 30.938 32.500 -0.082 0.000 0.716 84 K HN 0.812 nan 8.250 nan 0.000 0.444 85 Q N -0.051 119.631 119.800 -0.196 0.000 2.020 85 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 85 Q C 2.198 178.071 176.000 -0.211 0.000 0.982 85 Q CA 1.980 57.677 55.803 -0.176 0.000 0.838 85 Q CB -0.074 28.592 28.738 -0.119 0.000 0.899 85 Q HN 0.789 nan 8.270 nan 0.000 0.423 86 E N 0.039 120.120 120.200 -0.199 0.000 2.058 86 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 86 E C 1.915 178.348 176.600 -0.278 0.000 0.997 86 E CA 1.070 57.347 56.400 -0.205 0.000 0.801 86 E CB -0.173 29.433 29.700 -0.156 0.000 0.746 86 E HN 0.485 nan 8.360 nan 0.000 0.450 87 A N 1.468 124.063 122.820 -0.375 0.000 1.898 87 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 87 A C 2.355 179.675 177.584 -0.439 0.000 1.181 87 A CA 2.397 54.144 52.037 -0.482 0.000 0.620 87 A CB -0.891 17.517 19.000 -0.987 0.000 0.819 87 A HN 0.256 nan 8.150 nan 0.000 0.442 88 K N -0.450 119.690 120.400 -0.433 0.000 2.063 88 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 88 K C 1.994 178.460 176.600 -0.222 0.000 1.048 88 K CA 1.804 57.914 56.287 -0.295 0.000 0.928 88 K CB -1.216 31.142 32.500 -0.236 0.000 0.713 88 K HN 0.450 nan 8.250 nan 0.000 0.442 89 L N 0.057 121.148 121.223 -0.219 0.000 2.093 89 L HA 0.141 4.481 4.340 -0.000 0.000 0.208 89 L C 2.762 179.507 176.870 -0.208 0.000 1.085 89 L CA 2.021 56.746 54.840 -0.191 0.000 0.755 89 L CB -0.516 41.430 42.059 -0.188 0.000 0.904 89 L HN 0.402 nan 8.230 nan 0.000 0.435 90 A N -0.762 121.898 122.820 -0.268 0.000 1.897 90 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 90 A C 2.158 179.664 177.584 -0.130 0.000 1.181 90 A CA 1.611 53.433 52.037 -0.358 0.000 0.620 90 A CB -0.760 18.004 19.000 -0.394 0.000 0.821 90 A HN 0.459 nan 8.150 nan 0.000 0.443 91 L N -0.976 120.183 121.223 -0.108 0.000 2.376 91 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 91 L C 2.219 179.003 176.870 -0.143 0.000 1.133 91 L CA 0.969 55.729 54.840 -0.134 0.000 0.816 91 L CB -0.294 41.573 42.059 -0.320 0.000 0.933 91 L HN 0.463 nan 8.230 nan 0.000 0.449 92 E N -0.682 119.449 120.200 -0.114 0.000 2.290 92 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 92 E C 1.497 178.073 176.600 -0.041 0.000 0.948 92 E CA 0.961 57.314 56.400 -0.079 0.000 0.895 92 E CB 0.434 30.082 29.700 -0.087 0.000 0.865 92 E HN 0.394 nan 8.360 nan 0.000 0.486 93 S N -1.103 114.570 115.700 -0.045 0.000 2.893 93 S HA 0.497 4.967 4.470 -0.000 0.000 0.258 93 S C 0.740 175.309 174.600 -0.051 0.000 1.034 93 S CA 0.104 58.312 58.200 0.014 0.000 1.167 93 S CB 1.212 64.455 63.200 0.071 0.000 1.137 93 S HN 0.200 nan 8.310 nan 0.000 0.650 94 A N 0.665 123.364 122.820 -0.201 0.000 2.822 94 A HA -0.215 4.105 4.320 -0.000 0.000 0.287 94 A C -0.135 176.802 177.584 -1.077 0.000 1.479 94 A CA 1.164 52.856 52.037 -0.575 0.000 0.779 94 A CB -2.770 16.109 19.000 -0.202 0.000 1.022 94 A HN 0.854 nan 8.150 nan 0.000 0.532 95 H N -1.212 117.378 119.070 -0.800 0.000 2.581 95 H HA 0.612 5.168 4.556 -0.000 0.000 0.308 95 H C -0.088 174.812 175.328 -0.713 0.000 1.040 95 H CA -0.178 55.484 56.048 -0.644 0.000 1.231 95 H CB 0.391 29.953 29.762 -0.333 0.000 1.396 95 H HN 0.370 nan 8.280 nan 0.000 0.467 96 F N 3.748 123.579 119.950 -0.200 0.000 2.399 96 F HA 0.403 4.930 4.527 -0.000 0.000 0.328 96 F C -1.575 174.108 175.800 -0.194 0.000 1.084 96 F CA -2.353 55.438 58.000 -0.349 0.000 1.053 96 F CB 0.242 39.006 39.000 -0.394 0.000 1.209 96 F HN 0.435 nan 8.300 nan 0.000 0.502 97 P HA 0.274 nan 4.420 nan 0.000 0.278 97 P C -0.923 176.421 177.300 0.073 0.000 1.266 97 P CA -0.637 62.462 63.100 -0.001 0.000 0.807 97 P CB 1.064 32.739 31.700 -0.041 0.000 1.094 98 S N -1.024 114.710 115.700 0.057 0.000 2.593 98 S HA 0.661 5.131 4.470 -0.000 0.000 0.269 98 S C 0.549 175.195 174.600 0.077 0.000 1.334 98 S CA 0.342 58.582 58.200 0.068 0.000 1.015 98 S CB 0.382 63.607 63.200 0.042 0.000 0.912 98 S HN 1.052 nan 8.310 nan 0.000 0.541 99 G N 0.718 109.562 108.800 0.074 0.000 2.339 99 G HA2 0.107 4.067 3.960 -0.000 0.000 0.275 99 G HA3 0.107 4.067 3.960 -0.000 0.000 0.275 99 G C -0.178 174.752 174.900 0.050 0.000 1.323 99 G CA -0.309 44.830 45.100 0.066 0.000 0.927 99 G HN 0.553 nan 8.290 nan 0.000 0.486 100 E N -0.736 119.486 120.200 0.037 0.000 2.106 100 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 100 E C 1.580 178.164 176.600 -0.026 0.000 0.984 100 E CA 1.031 57.434 56.400 0.005 0.000 0.806 100 E CB -0.011 29.688 29.700 -0.000 0.000 0.750 100 E HN 0.305 nan 8.360 nan 0.000 0.458 104 A N 1.803 124.595 122.820 -0.046 0.000 1.902 104 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 104 A C 2.038 179.585 177.584 -0.062 0.000 1.181 104 A CA 1.082 53.083 52.037 -0.061 0.000 0.623 104 A CB -0.475 18.471 19.000 -0.090 0.000 0.818 104 A HN 0.176 nan 8.150 nan 0.000 0.443 105 L N -0.325 120.851 121.223 -0.078 0.000 2.042 105 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 105 L C 3.263 180.115 176.870 -0.030 0.000 1.076 105 L CA 2.337 57.138 54.840 -0.067 0.000 0.749 105 L CB -1.912 40.097 42.059 -0.084 0.000 0.893 105 L HN 0.614 nan 8.230 nan 0.000 0.432 106 R N -0.029 120.461 120.500 -0.016 0.000 2.120 106 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 106 R C 1.775 178.072 176.300 -0.006 0.000 1.123 106 R CA 1.692 57.790 56.100 -0.003 0.000 0.975 106 R CB -1.267 29.036 30.300 0.005 0.000 0.866 106 R HN 0.451 nan 8.270 nan 0.000 0.446 107 D N 0.253 120.645 120.400 -0.012 0.000 2.219 107 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 107 D C 0.873 177.166 176.300 -0.011 0.000 0.970 107 D CA 0.867 54.860 54.000 -0.011 0.000 0.851 107 D CB 0.188 40.979 40.800 -0.015 0.000 0.943 107 D HN 0.274 nan 8.370 nan 0.000 0.488 108 L N 0.516 121.730 121.223 -0.015 0.000 2.629 108 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 108 L C 0.656 177.523 176.870 -0.004 0.000 1.151 108 L CA 0.164 54.997 54.840 -0.012 0.000 0.924 108 L CB -0.508 41.540 42.059 -0.018 0.000 1.137 108 L HN -0.186 nan 8.230 nan 0.000 0.457 109 S N -0.434 115.265 115.700 -0.002 0.000 3.521 109 S HA -0.214 4.256 4.470 -0.000 0.000 0.328 109 S C 0.607 175.211 174.600 0.006 0.000 1.165 109 S CA 0.452 58.654 58.200 0.003 0.000 0.941 109 S CB -1.985 61.218 63.200 0.004 0.000 0.951 109 S HN 0.359 nan 8.310 nan 0.000 0.539 110 I N 2.934 123.507 120.570 0.004 0.000 2.352 110 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 110 I C -1.759 174.367 176.117 0.015 0.000 1.036 110 I CA -2.115 59.190 61.300 0.009 0.000 1.336 110 I CB 0.682 38.683 38.000 0.001 0.000 1.407 110 I HN -0.084 nan 8.210 nan 0.000 0.497 111 P HA 0.101 nan 4.420 nan 0.000 0.276 111 P C 0.668 177.993 177.300 0.041 0.000 1.264 111 P CA -0.192 62.922 63.100 0.024 0.000 0.769 111 P CB 0.857 32.567 31.700 0.016 0.000 0.840 112 I N 2.717 123.318 120.570 0.053 0.000 2.315 112 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 112 I C 2.288 178.461 176.117 0.094 0.000 1.117 112 I CA 1.643 63.005 61.300 0.103 0.000 1.404 112 I CB -2.024 36.048 38.000 0.122 0.000 1.071 112 I HN 0.327 nan 8.210 nan 0.000 0.419 113 S N 0.422 116.135 115.700 0.021 0.000 2.423 113 S HA -0.237 4.233 4.470 -0.000 0.000 0.231 113 S C 1.904 176.492 174.600 -0.019 0.000 1.014 113 S CA 0.922 59.097 58.200 -0.042 0.000 0.965 113 S CB -0.609 62.568 63.200 -0.039 0.000 0.785 113 S HN 0.562 nan 8.310 nan 0.000 0.495 114 Q N 0.361 120.170 119.800 0.016 0.000 2.378 114 Q HA 0.217 4.557 4.340 -0.000 0.000 0.205 114 Q C -0.035 175.995 176.000 0.050 0.000 0.954 114 Q CA 0.035 55.847 55.803 0.016 0.000 0.901 114 Q CB -0.204 28.538 28.738 0.007 0.000 0.981 114 Q HN 0.581 nan 8.270 nan 0.000 0.483 115 L N 2.485 123.777 121.223 0.116 0.000 2.462 115 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 115 L C -0.250 176.785 176.870 0.274 0.000 1.166 115 L CA 0.608 55.584 54.840 0.227 0.000 0.880 115 L CB 0.429 42.705 42.059 0.362 0.000 1.142 115 L HN 0.012 nan 8.230 nan 0.000 0.473 116 K N 2.029 122.593 120.400 0.273 0.000 2.328 116 K HA 0.323 4.643 4.320 -0.000 0.000 0.246 116 K C -0.604 176.169 176.600 0.288 0.000 0.955 116 K CA -0.934 55.506 56.287 0.255 0.000 0.817 116 K CB 1.958 34.508 32.500 0.082 0.000 1.208 116 K HN 0.492 nan 8.250 nan 0.000 0.432 117 H N 3.769 122.879 119.070 0.067 0.000 2.975 117 H HA 0.061 4.617 4.556 -0.000 0.000 0.303 117 H C 0.492 175.685 175.328 -0.225 0.000 1.023 117 H CA 0.273 56.097 56.048 -0.373 0.000 1.473 117 H CB 0.599 30.139 29.762 -0.370 0.000 1.498 117 H HN 0.674 nan 8.280 nan 0.000 0.549 118 I N 1.942 122.101 120.570 -0.684 0.000 4.181 118 I HA 0.479 4.649 4.170 -0.000 0.000 0.331 118 I C 0.515 176.152 176.117 -0.800 0.000 1.312 118 I CA 0.124 61.105 61.300 -0.531 0.000 1.146 118 I CB 1.021 38.852 38.000 -0.281 0.000 1.074 118 I HN 0.605 nan 8.210 nan 0.000 0.402 119 G N 0.460 108.520 108.800 -1.233 0.000 2.358 119 G HA2 0.333 4.293 3.960 -0.000 0.000 0.303 119 G HA3 0.333 4.293 3.960 -0.000 0.000 0.303 119 G C -1.242 173.202 174.900 -0.759 0.000 1.537 119 G CA -0.579 43.847 45.100 -1.123 0.000 0.928 119 G HN -0.053 nan 8.290 nan 0.000 0.656 120 T N 0.844 115.284 114.554 -0.189 0.000 2.812 120 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 120 T C -0.681 174.082 174.700 0.105 0.000 0.990 120 T CA -0.411 61.626 62.100 -0.104 0.000 0.960 120 T CB 1.625 70.459 68.868 -0.056 0.000 0.948 120 T HN 0.698 nan 8.240 nan 0.000 0.438 121 L N 2.991 124.181 121.223 -0.055 0.000 2.309 121 L HA 0.707 5.047 4.340 -0.000 0.000 0.282 121 L C 0.076 176.846 176.870 -0.166 0.000 1.036 121 L CA -0.150 54.669 54.840 -0.035 0.000 0.806 121 L CB 1.789 43.844 42.059 -0.006 0.000 1.220 121 L HN 0.595 nan 8.230 nan 0.000 0.429 122 S N 2.905 118.504 115.700 -0.168 0.000 2.422 122 S HA 0.628 5.098 4.470 -0.000 0.000 0.308 122 S C -0.467 174.012 174.600 -0.203 0.000 1.097 122 S CA -0.329 57.769 58.200 -0.170 0.000 1.099 122 S CB 0.164 63.277 63.200 -0.145 0.000 0.976 122 S HN 0.772 nan 8.310 nan 0.000 0.471 123 T N 3.796 118.266 114.554 -0.139 0.000 2.792 123 T HA 0.356 4.706 4.350 -0.000 0.000 0.280 123 T C -0.458 174.231 174.700 -0.019 0.000 0.990 123 T CA -0.446 61.598 62.100 -0.092 0.000 0.960 123 T CB 1.445 70.297 68.868 -0.027 0.000 0.939 123 T HN 0.515 nan 8.240 nan 0.000 0.439 124 S N 3.274 118.984 115.700 0.017 0.000 2.399 124 S HA 0.426 4.896 4.470 -0.000 0.000 0.301 124 S C -0.081 174.766 174.600 0.413 0.000 1.093 124 S CA -0.806 57.504 58.200 0.182 0.000 1.077 124 S CB -0.023 63.263 63.200 0.144 0.000 0.980 124 S HN 0.634 nan 8.310 nan 0.000 0.494 125 R N 3.734 124.429 120.500 0.325 0.000 2.387 125 R HA 0.689 5.029 4.340 -0.000 0.000 0.314 125 R C -0.814 175.482 176.300 -0.007 0.000 0.958 125 R CA -0.525 55.713 56.100 0.230 0.000 0.846 125 R CB 1.158 31.523 30.300 0.108 0.000 1.147 125 R HN 0.628 nan 8.270 nan 0.000 0.447 126 A N 3.836 126.437 122.820 -0.364 0.000 2.292 126 A HA 0.342 4.662 4.320 -0.000 0.000 0.319 126 A C -0.866 176.540 177.584 -0.296 0.000 1.206 126 A CA -0.530 51.089 52.037 -0.697 0.000 0.835 126 A CB 1.020 19.096 19.000 -1.539 0.000 1.164 126 A HN 0.850 nan 8.150 nan 0.000 0.505 127 E N 2.412 122.495 120.200 -0.195 0.000 2.244 127 E HA 0.581 4.931 4.350 -0.000 0.000 0.260 127 E C -1.184 175.378 176.600 -0.063 0.000 0.884 127 E CA -0.431 55.914 56.400 -0.092 0.000 0.777 127 E CB 1.032 30.699 29.700 -0.055 0.000 1.197 127 E HN 0.720 nan 8.360 nan 0.000 0.416 128 I N -0.126 120.432 120.570 -0.021 0.000 2.934 128 I HA 0.560 4.729 4.170 -0.000 0.000 0.306 128 I C -0.317 175.852 176.117 0.087 0.000 1.110 128 I CA -1.064 60.252 61.300 0.026 0.000 1.019 128 I CB 2.233 40.258 38.000 0.042 0.000 1.227 128 I HN 0.154 nan 8.210 nan 0.000 0.434 129 S N 2.467 118.219 115.700 0.087 0.000 2.516 129 S HA 0.245 4.715 4.470 -0.000 0.000 0.282 129 S C -0.990 173.732 174.600 0.203 0.000 1.286 129 S CA 0.170 58.437 58.200 0.112 0.000 1.066 129 S CB -0.211 63.024 63.200 0.059 0.000 0.884 129 S HN 0.540 nan 8.310 nan 0.000 0.491 130 Y N 3.208 123.597 120.300 0.149 0.000 2.315 130 Y HA 0.253 4.803 4.550 -0.000 0.000 0.324 130 Y C 0.411 176.466 175.900 0.258 0.000 1.062 130 Y CA -0.363 57.866 58.100 0.215 0.000 1.159 130 Y CB 0.204 38.851 38.460 0.311 0.000 1.145 130 Y HN 0.810 nan 8.280 nan 0.000 0.442 131 E N 1.742 121.872 120.200 -0.117 0.000 3.229 131 E HA -0.401 3.949 4.350 -0.000 0.000 0.354 131 E C 0.280 176.928 176.600 0.079 0.000 1.487 131 E CA 1.748 58.139 56.400 -0.017 0.000 1.617 131 E CB -0.463 29.272 29.700 0.059 0.000 1.768 131 E HN 0.908 nan 8.360 nan 0.000 0.497 132 Q N 1.063 120.939 119.800 0.126 0.000 2.360 132 Q HA 0.272 4.612 4.340 -0.000 0.000 0.202 132 Q C 0.906 176.986 176.000 0.133 0.000 0.915 132 Q CA 0.547 56.405 55.803 0.091 0.000 0.943 132 Q CB 0.735 29.488 28.738 0.026 0.000 1.064 132 Q HN 0.380 nan 8.270 nan 0.000 0.511 133 G N 0.188 109.139 108.800 0.253 0.000 3.107 133 G HA2 0.699 4.659 3.960 -0.000 0.000 0.232 133 G HA3 0.699 4.659 3.960 -0.000 0.000 0.232 133 G C -0.909 173.976 174.900 -0.024 0.000 1.339 133 G CA -0.663 44.444 45.100 0.011 0.000 1.033 133 G HN 0.070 nan 8.290 nan 0.000 0.567 134 I N 0.065 120.445 120.570 -0.317 0.000 2.498 134 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 134 I C -1.288 174.752 176.117 -0.129 0.000 1.032 134 I CA -0.660 60.565 61.300 -0.125 0.000 1.073 134 I CB 2.259 40.184 38.000 -0.125 0.000 1.251 134 I HN 0.219 nan 8.210 nan 0.000 0.426 135 L N 6.969 128.254 121.223 0.104 0.000 2.287 135 L HA 0.554 4.894 4.340 -0.000 0.000 0.287 135 L C -0.875 176.015 176.870 0.034 0.000 1.022 135 L CA 0.006 54.922 54.840 0.128 0.000 0.814 135 L CB 1.035 43.160 42.059 0.110 0.000 1.217 135 L HN 0.642 nan 8.230 nan 0.000 0.420 136 C N 5.679 125.002 119.300 0.038 0.000 2.319 136 C HA 0.556 5.016 4.460 -0.000 0.000 0.335 136 C C -0.000 175.035 174.990 0.075 0.000 1.274 136 C CA -0.976 58.062 59.018 0.033 0.000 1.806 136 C CB 0.526 28.296 27.740 0.050 0.000 2.329 136 C HN 0.662 nan 8.230 nan 0.000 0.524 137 L N 3.654 124.916 121.223 0.064 0.000 2.276 137 L HA 0.403 4.743 4.340 -0.000 0.000 0.286 137 L C -0.806 176.387 176.870 0.537 0.000 1.024 137 L CA 0.041 55.020 54.840 0.231 0.000 0.826 137 L CB 0.757 42.758 42.059 -0.097 0.000 1.211 137 L HN 0.585 nan 8.230 nan 0.000 0.422 138 D N 1.533 122.292 120.400 0.598 0.000 2.381 138 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 138 D C -0.485 176.013 176.300 0.329 0.000 1.068 138 D CA -0.072 54.184 54.000 0.427 0.000 0.832 138 D CB 1.253 42.199 40.800 0.244 0.000 1.101 138 D HN 0.425 nan 8.370 nan 0.000 0.515 139 H N 1.685 120.826 119.070 0.119 0.000 2.685 139 H HA 0.366 4.922 4.556 -0.000 0.000 0.286 139 H C -0.795 174.402 175.328 -0.218 0.000 1.102 139 H CA -0.456 55.407 56.048 -0.309 0.000 1.254 139 H CB 0.561 30.122 29.762 -0.334 0.000 1.397 139 H HN 0.143 nan 8.280 nan 0.000 0.473 140 S N 2.936 118.492 115.700 -0.240 0.000 2.565 140 S HA 0.364 4.834 4.470 -0.000 0.000 0.290 140 S C -0.615 173.760 174.600 -0.374 0.000 1.150 140 S CA -0.758 57.259 58.200 -0.305 0.000 1.058 140 S CB 1.657 64.730 63.200 -0.212 0.000 1.032 140 S HN 0.782 nan 8.310 nan 0.000 0.510 141 S N 1.713 117.155 115.700 -0.431 0.000 2.536 141 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 141 S C -1.661 172.816 174.600 -0.206 0.000 1.134 141 S CA -0.758 57.279 58.200 -0.272 0.000 0.897 141 S CB 1.353 64.372 63.200 -0.301 0.000 1.094 141 S HN 0.741 nan 8.310 nan 0.000 0.473 142 Y N 4.175 124.360 120.300 -0.192 0.000 2.315 142 Y HA 0.460 5.010 4.550 -0.000 0.000 0.324 142 Y C 0.086 175.972 175.900 -0.023 0.000 1.062 142 Y CA -1.172 56.849 58.100 -0.132 0.000 1.159 142 Y CB 0.636 38.980 38.460 -0.193 0.000 1.145 142 Y HN 0.937 nan 8.280 nan 0.000 0.442 143 L N 6.670 127.562 121.223 -0.552 0.000 3.829 143 L HA -0.371 3.968 4.340 -0.000 0.000 0.440 143 L C 1.152 177.906 176.870 -0.193 0.000 1.192 143 L CA 1.339 55.916 54.840 -0.439 0.000 0.848 143 L CB -1.689 39.967 42.059 -0.671 0.000 1.744 143 L HN 1.193 nan 8.230 nan 0.000 0.920 144 G N -1.151 107.584 108.800 -0.109 0.000 2.284 144 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.230 144 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.230 144 G C 0.107 175.015 174.900 0.014 0.000 1.021 144 G CA 0.057 45.133 45.100 -0.039 0.000 0.619 144 G HN 0.296 nan 8.290 nan 0.000 0.510 145 I N 2.750 123.358 120.570 0.063 0.000 2.416 145 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 145 I C 0.432 176.682 176.117 0.221 0.000 1.051 145 I CA -0.100 61.279 61.300 0.131 0.000 1.375 145 I CB 1.200 39.306 38.000 0.178 0.000 1.407 145 I HN 0.517 nan 8.210 nan 0.000 0.516 146 E N 4.561 124.848 120.200 0.145 0.000 2.393 146 E HA 0.794 5.144 4.350 -0.000 0.000 0.273 146 E C -1.812 174.817 176.600 0.048 0.000 0.918 146 E CA -1.006 55.469 56.400 0.125 0.000 0.773 146 E CB 2.385 32.096 29.700 0.019 0.000 1.275 146 E HN 0.527 nan 8.360 nan 0.000 0.451 147 D N -0.361 120.041 120.400 0.003 0.000 2.643 147 D HA 0.376 5.016 4.640 -0.000 0.000 0.283 147 D C -1.587 174.522 176.300 -0.319 0.000 1.242 147 D CA -0.614 53.331 54.000 -0.092 0.000 0.863 147 D CB 0.497 41.289 40.800 -0.013 0.000 1.382 147 D HN 0.450 nan 8.370 nan 0.000 0.444 148 Y N -0.886 119.387 120.300 -0.044 0.000 2.462 148 Y HA 0.650 5.200 4.550 -0.000 0.000 0.346 148 Y C 0.012 175.937 175.900 0.042 0.000 0.976 148 Y CA -0.789 57.200 58.100 -0.185 0.000 1.044 148 Y CB 2.479 40.666 38.460 -0.455 0.000 1.230 148 Y HN 0.533 nan 8.280 nan 0.000 0.455 149 E N 3.272 123.660 120.200 0.314 0.000 2.372 149 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 149 E C -1.793 175.027 176.600 0.367 0.000 0.946 149 E CA -0.802 55.777 56.400 0.298 0.000 0.769 149 E CB 2.261 32.088 29.700 0.211 0.000 1.230 149 E HN 0.702 nan 8.360 nan 0.000 0.442 150 I N -0.265 120.480 120.570 0.291 0.000 2.530 150 I HA 0.675 4.845 4.170 -0.000 0.000 0.297 150 I C -1.068 175.193 176.117 0.241 0.000 1.011 150 I CA -0.736 60.714 61.300 0.251 0.000 1.107 150 I CB 1.927 40.041 38.000 0.190 0.000 1.285 150 I HN 0.323 nan 8.210 nan 0.000 0.436 151 E N 4.608 124.923 120.200 0.192 0.000 2.272 151 E HA 0.469 4.819 4.350 -0.000 0.000 0.269 151 E C -1.673 175.025 176.600 0.163 0.000 0.877 151 E CA -0.405 56.072 56.400 0.129 0.000 0.755 151 E CB 2.704 32.437 29.700 0.056 0.000 1.192 151 E HN 0.563 nan 8.360 nan 0.000 0.422 152 F N 2.619 122.564 119.950 -0.009 0.000 2.411 152 F HA 0.374 4.901 4.527 -0.000 0.000 0.352 152 F C -0.490 175.300 175.800 -0.016 0.000 1.123 152 F CA -0.734 57.287 58.000 0.035 0.000 1.044 152 F CB 0.994 40.097 39.000 0.171 0.000 1.135 152 F HN 0.230 nan 8.300 nan 0.000 0.461 153 E N 4.702 124.456 120.200 -0.744 0.000 2.146 153 E HA 0.424 4.774 4.350 -0.000 0.000 0.282 153 E C 0.077 176.207 176.600 -0.785 0.000 0.989 153 E CA -0.407 55.670 56.400 -0.538 0.000 0.799 153 E CB 1.423 30.942 29.700 -0.302 0.000 1.088 153 E HN 0.804 nan 8.360 nan 0.000 0.397 154 G N 0.433 109.023 108.800 -0.349 0.000 2.537 154 G HA2 0.353 4.312 3.960 -0.000 0.000 0.323 154 G HA3 0.353 4.312 3.960 -0.000 0.000 0.323 154 G C 0.821 175.734 174.900 0.023 0.000 1.207 154 G CA -0.367 44.699 45.100 -0.057 0.000 0.976 154 G HN 0.398 nan 8.290 nan 0.000 0.487 155 T N -2.784 111.844 114.554 0.123 0.000 3.035 155 T HA 0.232 4.582 4.350 -0.000 0.000 0.259 155 T C 1.161 175.935 174.700 0.122 0.000 1.078 155 T CA 1.032 63.199 62.100 0.112 0.000 1.132 155 T CB -0.172 68.781 68.868 0.142 0.000 0.900 155 T HN 1.139 nan 8.240 nan 0.000 0.480 156 S N -0.584 115.210 115.700 0.157 0.000 2.607 156 S HA 0.476 4.946 4.470 -0.000 0.000 0.273 156 S C 0.293 174.925 174.600 0.055 0.000 1.148 156 S CA -0.889 57.351 58.200 0.068 0.000 0.833 156 S CB 1.907 65.104 63.200 -0.005 0.000 1.130 156 S HN -0.051 nan 8.310 nan 0.000 0.470 157 E N 1.252 121.458 120.200 0.009 0.000 2.077 157 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 157 E C 1.658 178.263 176.600 0.009 0.000 0.989 157 E CA 1.506 57.916 56.400 0.017 0.000 0.800 157 E CB -0.339 29.360 29.700 -0.001 0.000 0.746 157 E HN 0.871 nan 8.360 nan 0.000 0.452 158 E N 0.487 120.644 120.200 -0.072 0.000 2.023 158 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 158 E C 1.874 178.456 176.600 -0.030 0.000 1.003 158 E CA 1.349 57.683 56.400 -0.111 0.000 0.809 158 E CB -0.137 29.404 29.700 -0.266 0.000 0.755 158 E HN 0.474 nan 8.360 nan 0.000 0.449 159 H N -0.573 118.554 119.070 0.095 0.000 2.423 159 H HA 0.026 4.582 4.556 -0.000 0.000 0.297 159 H C 2.024 177.460 175.328 0.180 0.000 1.075 159 H CA 0.681 56.803 56.048 0.123 0.000 1.342 159 H CB 0.042 29.886 29.762 0.137 0.000 1.395 159 H HN 0.296 nan 8.280 nan 0.000 0.530 160 A N 0.480 123.497 122.820 0.327 0.000 1.883 160 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 160 A C 2.352 180.075 177.584 0.232 0.000 1.186 160 A CA 2.123 54.388 52.037 0.380 0.000 0.624 160 A CB -0.960 18.209 19.000 0.282 0.000 0.822 160 A HN 0.358 nan 8.150 nan 0.000 0.444 161 T N -0.405 114.244 114.554 0.159 0.000 2.708 161 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 161 T C 1.909 176.682 174.700 0.122 0.000 1.037 161 T CA 1.614 63.796 62.100 0.136 0.000 1.146 161 T CB -0.458 68.462 68.868 0.088 0.000 0.865 161 T HN 0.148 nan 8.240 nan 0.000 0.435 162 V N 1.491 121.468 119.914 0.105 0.000 2.295 162 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 162 V C 2.802 178.917 176.094 0.035 0.000 1.049 162 V CA 2.128 64.475 62.300 0.079 0.000 1.024 162 V CB -1.097 30.794 31.823 0.113 0.000 0.648 162 V HN 0.528 nan 8.190 nan 0.000 0.447 163 T N -0.266 114.286 114.554 -0.002 0.000 2.777 163 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 163 T C 1.701 176.254 174.700 -0.246 0.000 1.040 163 T CA 1.637 63.643 62.100 -0.157 0.000 1.141 163 T CB -0.365 68.279 68.868 -0.374 0.000 0.868 163 T HN 0.381 nan 8.240 nan 0.000 0.444 164 F N 2.192 121.913 119.950 -0.382 0.000 2.134 164 F HA -0.089 4.437 4.527 -0.000 0.000 0.299 164 F C 2.530 178.266 175.800 -0.107 0.000 1.097 164 F CA 1.141 58.989 58.000 -0.253 0.000 1.264 164 F CB -0.366 38.585 39.000 -0.082 0.000 1.001 164 F HN 0.017 nan 8.300 nan 0.000 0.479 165 Q N 0.183 119.968 119.800 -0.026 0.000 2.124 165 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 165 Q C 2.261 178.193 176.000 -0.114 0.000 0.977 165 Q CA 1.499 57.255 55.803 -0.078 0.000 0.850 165 Q CB -0.649 28.091 28.738 0.004 0.000 0.901 165 Q HN 0.527 nan 8.270 nan 0.000 0.429 166 E N 0.965 121.115 120.200 -0.083 0.000 2.072 166 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 166 E C 2.038 178.595 176.600 -0.071 0.000 0.985 166 E CA 0.595 56.961 56.400 -0.057 0.000 0.801 166 E CB -0.086 29.613 29.700 -0.000 0.000 0.750 166 E HN 0.367 nan 8.360 nan 0.000 0.452 167 I N 0.869 121.366 120.570 -0.121 0.000 2.179 167 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 167 I C 2.634 178.708 176.117 -0.072 0.000 1.088 167 I CA 0.855 62.108 61.300 -0.078 0.000 1.357 167 I CB -0.286 37.513 38.000 -0.335 0.000 1.051 167 I HN 0.106 nan 8.210 nan 0.000 0.409 168 L N 0.470 121.511 121.223 -0.303 0.000 2.012 168 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 168 L C 2.641 179.445 176.870 -0.111 0.000 1.073 168 L CA 1.594 56.289 54.840 -0.240 0.000 0.748 168 L CB -0.617 41.253 42.059 -0.315 0.000 0.891 168 L HN 0.239 nan 8.230 nan 0.000 0.431 169 K N -0.383 119.948 120.400 -0.114 0.000 2.025 169 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 169 K C 2.085 178.606 176.600 -0.131 0.000 1.049 169 K CA 1.777 58.005 56.287 -0.097 0.000 0.933 169 K CB -0.037 32.412 32.500 -0.086 0.000 0.714 169 K HN 0.153 nan 8.250 nan 0.000 0.438 170 T N 0.408 114.842 114.554 -0.201 0.000 2.720 170 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 170 T C 1.020 175.396 174.700 -0.540 0.000 1.037 170 T CA 1.472 63.322 62.100 -0.417 0.000 1.144 170 T CB -0.191 68.305 68.868 -0.619 0.000 0.864 170 T HN 0.176 nan 8.240 nan 0.000 0.444 171 F N 1.108 121.010 119.950 -0.080 0.000 2.641 171 F HA 0.387 4.914 4.527 -0.000 0.000 0.302 171 F C 1.104 176.859 175.800 -0.075 0.000 1.098 171 F CA -0.528 57.425 58.000 -0.078 0.000 1.318 171 F CB -0.434 38.508 39.000 -0.096 0.000 1.035 171 F HN -0.136 nan 8.300 nan 0.000 0.551 172 S N 1.685 117.396 115.700 0.018 0.000 3.550 172 S HA -0.152 4.318 4.470 -0.000 0.000 0.372 172 S C -0.049 174.558 174.600 0.013 0.000 0.966 172 S CA 0.106 58.305 58.200 -0.001 0.000 1.229 172 S CB -1.616 61.582 63.200 -0.004 0.000 0.917 172 S HN 0.183 nan 8.310 nan 0.000 0.496 173 I N 0.984 121.554 120.570 0.001 0.000 2.377 173 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 173 I C 0.651 176.749 176.117 -0.033 0.000 0.987 173 I CA -0.367 60.925 61.300 -0.013 0.000 1.185 173 I CB 1.649 39.627 38.000 -0.037 0.000 1.341 173 I HN 0.114 nan 8.210 nan 0.000 0.455 174 S N 4.484 120.179 115.700 -0.008 0.000 2.462 174 S HA 0.278 4.747 4.470 -0.000 0.000 0.294 174 S C -0.066 174.549 174.600 0.026 0.000 1.144 174 S CA -0.511 57.689 58.200 0.001 0.000 1.088 174 S CB 1.372 64.576 63.200 0.008 0.000 1.009 174 S HN 0.559 nan 8.310 nan 0.000 0.484 175 Q N 2.952 122.778 119.800 0.044 0.000 2.274 175 Q HA 0.290 4.630 4.340 -0.000 0.000 0.280 175 Q C -0.418 175.626 176.000 0.074 0.000 1.047 175 Q CA -0.118 55.745 55.803 0.099 0.000 0.907 175 Q CB 0.241 29.065 28.738 0.143 0.000 1.171 175 Q HN 0.543 nan 8.270 nan 0.000 0.381 176 V N 1.988 121.949 119.914 0.078 0.000 2.919 176 V HA 0.792 4.912 4.120 -0.000 0.000 0.316 176 V C -2.500 173.624 176.094 0.050 0.000 1.077 176 V CA -2.905 59.426 62.300 0.052 0.000 0.977 176 V CB 1.518 33.365 31.823 0.041 0.000 1.039 176 V HN 0.763 nan 8.190 nan 0.000 0.441 177 P HA 0.245 nan 4.420 nan 0.000 0.262 177 P C -0.453 176.855 177.300 0.014 0.000 1.199 177 P CA 0.659 63.770 63.100 0.018 0.000 0.763 177 P CB 0.120 31.822 31.700 0.003 0.000 0.790 178 T N 3.359 117.924 114.554 0.019 0.000 2.930 178 T HA 0.209 4.559 4.350 -0.000 0.000 0.313 178 T C -0.134 174.568 174.700 0.004 0.000 1.019 178 T CA -0.663 61.448 62.100 0.018 0.000 1.004 178 T CB 0.645 69.542 68.868 0.049 0.000 0.987 178 T HN 0.294 nan 8.240 nan 0.000 0.456 179 E N 2.572 122.763 120.200 -0.015 0.000 2.371 179 E HA 0.217 4.567 4.350 -0.000 0.000 0.257 179 E C 0.440 177.036 176.600 -0.007 0.000 1.134 179 E CA -0.924 55.462 56.400 -0.023 0.000 0.919 179 E CB 0.615 30.287 29.700 -0.046 0.000 1.025 179 E HN 0.623 nan 8.360 nan 0.000 0.438 180 N N 0.950 119.644 118.700 -0.010 0.000 2.415 180 N HA -0.062 4.678 4.740 -0.000 0.000 0.248 180 N C 0.307 175.831 175.510 0.025 0.000 1.271 180 N CA 0.055 53.109 53.050 0.007 0.000 0.913 180 N CB 0.621 39.100 38.487 -0.013 0.000 1.129 180 N HN 0.354 nan 8.380 nan 0.000 0.444 181 K N -0.186 120.263 120.400 0.081 0.000 2.044 181 K HA -0.193 4.126 4.320 -0.000 0.000 0.210 181 K C 1.664 178.351 176.600 0.146 0.000 1.049 181 K CA 1.506 57.912 56.287 0.199 0.000 0.927 181 K CB -0.400 32.249 32.500 0.249 0.000 0.713 181 K HN 0.544 nan 8.250 nan 0.000 0.443 182 I N 1.764 122.240 120.570 -0.157 0.000 2.194 182 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 182 I C 2.055 178.148 176.117 -0.040 0.000 1.093 182 I CA 1.758 62.850 61.300 -0.346 0.000 1.355 182 I CB -0.225 37.326 38.000 -0.749 0.000 1.046 182 I HN 0.182 nan 8.210 nan 0.000 0.413 183 Q N 0.365 120.129 119.800 -0.060 0.000 2.083 183 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 183 Q C 2.443 178.391 176.000 -0.086 0.000 0.969 183 Q CA 1.355 57.124 55.803 -0.056 0.000 0.838 183 Q CB -0.420 28.278 28.738 -0.066 0.000 0.900 183 Q HN 0.578 nan 8.270 nan 0.000 0.436 184 R N -0.609 119.832 120.500 -0.099 0.000 2.105 184 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 184 R C 1.841 177.859 176.300 -0.470 0.000 1.135 184 R CA 1.261 57.200 56.100 -0.268 0.000 0.967 184 R CB -0.153 29.965 30.300 -0.302 0.000 0.861 184 R HN 0.224 nan 8.270 nan 0.000 0.442 185 F N -2.059 117.699 119.950 -0.320 0.000 2.678 185 F HA 0.171 4.698 4.527 -0.000 0.000 0.291 185 F C 0.540 175.737 175.800 -1.005 0.000 1.123 185 F CA 0.163 57.749 58.000 -0.689 0.000 1.395 185 F CB 0.626 39.069 39.000 -0.928 0.000 1.121 185 F HN -0.167 nan 8.300 nan 0.000 0.592 186 F N -0.168 119.761 119.950 -0.036 0.000 2.677 186 F HA 0.241 4.768 4.527 -0.000 0.000 0.388 186 F C 0.793 176.557 175.800 -0.061 0.000 1.400 186 F CA -1.161 56.791 58.000 -0.079 0.000 1.162 186 F CB -0.548 38.398 39.000 -0.090 0.000 1.135 186 F HN -0.256 nan 8.300 nan 0.000 0.516 187 S N 0.000 115.709 115.700 0.014 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 187 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517