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 3bp9_1_T DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.964 177.300 -0.561 0.000 1.155 1 P CA 0.000 62.515 63.100 -0.975 0.000 0.800 1 P CB 0.000 30.800 31.700 -1.500 0.000 0.726 2 L N 0.780 121.919 121.223 -0.141 0.000 2.386 2 L HA 0.838 5.178 4.340 0.001 0.000 0.271 2 L C 0.105 177.133 176.870 0.263 0.000 0.993 2 L CA -0.570 54.325 54.840 0.092 0.000 0.819 2 L CB 2.240 44.305 42.059 0.010 0.000 1.294 2 L HN 0.518 nan 8.230 nan 0.000 0.414 3 R N 1.826 122.484 120.500 0.263 0.000 2.752 3 R HA 0.700 5.040 4.340 0.001 0.000 0.271 3 R C -1.951 174.375 176.300 0.043 0.000 1.026 3 R CA -1.036 55.142 56.100 0.129 0.000 0.901 3 R CB 1.216 31.560 30.300 0.073 0.000 1.243 3 R HN 0.205 nan 8.270 nan 0.000 0.463 4 L N 1.578 122.807 121.223 0.011 0.000 2.292 4 L HA 0.483 4.824 4.340 0.001 0.000 0.284 4 L C 0.927 177.769 176.870 -0.047 0.000 1.065 4 L CA 0.438 55.277 54.840 -0.001 0.000 0.806 4 L CB 1.334 43.397 42.059 0.006 0.000 1.175 4 L HN 0.924 nan 8.230 nan 0.000 0.431 5 G N 1.863 110.635 108.800 -0.046 0.000 2.489 5 G HA2 0.354 4.314 3.960 0.001 0.000 0.271 5 G HA3 0.354 4.314 3.960 0.001 0.000 0.271 5 G C 0.940 175.807 174.900 -0.057 0.000 1.427 5 G CA 0.076 45.132 45.100 -0.074 0.000 1.057 5 G HN 0.791 nan 8.290 nan 0.000 0.532 6 G N -0.774 107.993 108.800 -0.056 0.000 2.421 6 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 6 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 6 G C 1.528 176.412 174.900 -0.027 0.000 1.143 6 G CA 0.995 46.069 45.100 -0.043 0.000 0.784 6 G HN 0.565 nan 8.290 nan 0.000 0.541 7 N N 0.859 119.546 118.700 -0.022 0.000 2.354 7 N HA 0.018 4.758 4.740 0.001 0.000 0.179 7 N C 1.691 177.197 175.510 -0.006 0.000 1.021 7 N CA 1.441 54.484 53.050 -0.011 0.000 0.887 7 N CB -0.023 38.460 38.487 -0.007 0.000 0.974 7 N HN 0.369 nan 8.380 nan 0.000 0.437 8 G N 0.404 109.200 108.800 -0.007 0.000 2.148 8 G HA2 -0.172 3.788 3.960 0.001 0.000 0.203 8 G HA3 -0.172 3.788 3.960 0.001 0.000 0.203 8 G C -0.349 174.559 174.900 0.014 0.000 0.993 8 G CA -0.337 44.764 45.100 0.002 0.000 0.661 8 G HN 0.346 nan 8.290 nan 0.000 0.518 9 Q N 0.291 120.099 119.800 0.013 0.000 2.288 9 Q HA 0.358 4.698 4.340 0.001 0.000 0.254 9 Q C 0.589 176.617 176.000 0.047 0.000 0.932 9 Q CA -0.552 55.270 55.803 0.031 0.000 0.902 9 Q CB 1.552 30.307 28.738 0.028 0.000 1.203 9 Q HN 0.351 nan 8.270 nan 0.000 0.415 10 L N 2.976 124.249 121.223 0.084 0.000 2.455 10 L HA 0.086 4.426 4.340 0.001 0.000 0.272 10 L C -0.335 176.626 176.870 0.151 0.000 1.174 10 L CA 0.944 55.861 54.840 0.128 0.000 0.869 10 L CB 0.565 42.738 42.059 0.191 0.000 1.130 10 L HN 0.667 nan 8.230 nan 0.000 0.474 11 Q N 4.562 124.439 119.800 0.129 0.000 2.304 11 Q HA 0.203 4.544 4.340 0.001 0.000 0.270 11 Q C -1.882 174.233 176.000 0.192 0.000 1.035 11 Q CA -0.655 55.229 55.803 0.134 0.000 0.781 11 Q CB 2.381 31.127 28.738 0.013 0.000 1.261 11 Q HN 0.636 nan 8.270 nan 0.000 0.444 12 Y N 4.188 124.528 120.300 0.065 0.000 2.342 12 Y HA 0.570 5.121 4.550 0.001 0.000 0.334 12 Y C -1.517 174.527 175.900 0.241 0.000 1.067 12 Y CA -0.544 57.554 58.100 -0.004 0.000 1.128 12 Y CB 0.863 39.130 38.460 -0.322 0.000 1.200 12 Y HN 0.678 nan 8.280 nan 0.000 0.464 13 W N 7.766 128.477 121.300 -0.982 0.000 3.274 13 W HA 0.717 5.377 4.660 0.000 0.000 0.327 13 W C -3.408 172.561 176.519 -0.916 0.000 1.172 13 W CA -2.492 54.437 57.345 -0.693 0.000 1.217 13 W CB 0.973 30.260 29.460 -0.287 0.000 1.376 13 W HN 0.412 nan 8.180 nan 0.000 0.507 14 P HA 0.240 nan 4.420 nan 0.000 0.276 14 P C -0.541 176.436 177.300 -0.537 0.000 1.244 14 P CA -0.106 62.654 63.100 -0.565 0.000 0.801 14 P CB 0.662 32.302 31.700 -0.100 0.000 1.006 15 F N 0.058 119.782 119.950 -0.377 0.000 2.623 15 F HA -0.067 4.461 4.527 0.001 0.000 0.386 15 F C 1.749 177.420 175.800 -0.214 0.000 1.068 15 F CA 0.273 58.099 58.000 -0.291 0.000 1.265 15 F CB 0.127 39.007 39.000 -0.200 0.000 1.026 15 F HN 0.209 nan 8.300 nan 0.000 0.568 16 S N 2.599 118.325 115.700 0.044 0.000 2.525 16 S HA -0.003 4.468 4.470 0.001 0.000 0.285 16 S C 1.351 175.867 174.600 -0.140 0.000 1.283 16 S CA -0.213 57.971 58.200 -0.025 0.000 1.072 16 S CB 0.695 63.880 63.200 -0.025 0.000 0.867 16 S HN 0.808 nan 8.310 nan 0.000 0.492 17 S N 4.402 120.021 115.700 -0.136 0.000 2.372 17 S HA -0.209 4.261 4.470 0.001 0.000 0.227 17 S C 2.056 176.443 174.600 -0.354 0.000 1.044 17 S CA 1.912 59.945 58.200 -0.279 0.000 1.050 17 S CB -1.357 61.791 63.200 -0.088 0.000 0.901 17 S HN 1.109 nan 8.310 nan 0.000 0.447 18 S N 1.553 117.148 115.700 -0.174 0.000 2.442 18 S HA -0.111 4.359 4.470 0.001 0.000 0.236 18 S C 1.425 175.828 174.600 -0.329 0.000 1.007 18 S CA 1.103 59.218 58.200 -0.142 0.000 0.965 18 S CB -0.609 62.545 63.200 -0.077 0.000 0.773 18 S HN 0.518 nan 8.310 nan 0.000 0.504 19 D N 1.748 121.839 120.400 -0.516 0.000 2.149 19 D HA 0.092 4.732 4.640 0.001 0.000 0.201 19 D C 1.978 177.461 176.300 -1.362 0.000 0.972 19 D CA 0.795 54.170 54.000 -1.042 0.000 0.835 19 D CB -0.247 39.891 40.800 -1.103 0.000 0.966 19 D HN 0.388 nan 8.370 nan 0.000 0.476 20 L N -0.297 120.405 121.223 -0.869 0.000 2.005 20 L HA -0.167 4.174 4.340 0.001 0.000 0.207 20 L C 2.536 179.223 176.870 -0.305 0.000 1.072 20 L CA 1.107 55.625 54.840 -0.536 0.000 0.744 20 L CB -0.735 40.956 42.059 -0.613 0.000 0.895 20 L HN 0.099 nan 8.230 nan 0.000 0.433 21 Y N 0.049 120.237 120.300 -0.186 0.000 2.165 21 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 21 Y C 2.598 178.430 175.900 -0.112 0.000 1.155 21 Y CA 0.853 58.885 58.100 -0.112 0.000 1.164 21 Y CB -0.391 38.012 38.460 -0.095 0.000 0.978 21 Y HN 0.272 nan 8.280 nan 0.000 0.513 22 N N -0.580 118.068 118.700 -0.086 0.000 2.069 22 N HA -0.203 4.538 4.740 0.001 0.000 0.191 22 N C 1.409 176.907 175.510 -0.021 0.000 1.031 22 N CA 1.438 54.418 53.050 -0.117 0.000 0.852 22 N CB -0.563 37.759 38.487 -0.275 0.000 1.018 22 N HN 0.368 nan 8.380 nan 0.000 0.423 23 W N 1.636 122.903 121.300 -0.055 0.000 2.363 23 W HA -0.027 4.632 4.660 -0.000 0.000 0.296 23 W C 2.258 178.755 176.519 -0.037 0.000 1.212 23 W CA 0.602 57.906 57.345 -0.069 0.000 1.260 23 W CB -0.947 28.427 29.460 -0.144 0.000 1.131 23 W HN 0.221 nan 8.180 nan 0.000 0.530 24 K N 0.702 121.215 120.400 0.188 0.000 2.002 24 K HA -0.166 4.154 4.320 0.001 0.000 0.209 24 K C 1.308 177.970 176.600 0.104 0.000 1.048 24 K CA 1.730 58.099 56.287 0.137 0.000 0.930 24 K CB -0.373 32.223 32.500 0.160 0.000 0.714 24 K HN -0.131 nan 8.250 nan 0.000 0.438 25 N N 1.167 119.921 118.700 0.091 0.000 2.501 25 N HA -0.035 4.705 4.740 0.001 0.000 0.195 25 N C -0.175 175.367 175.510 0.054 0.000 1.213 25 N CA 0.500 53.584 53.050 0.057 0.000 0.864 25 N CB 0.189 38.698 38.487 0.037 0.000 0.999 25 N HN 0.316 nan 8.380 nan 0.000 0.454 26 N N 0.262 119.007 118.700 0.074 0.000 2.240 26 N HA 0.128 4.868 4.740 0.001 0.000 0.240 26 N C -0.854 174.697 175.510 0.068 0.000 1.277 26 N CA -0.103 52.988 53.050 0.067 0.000 0.873 26 N CB 0.818 39.351 38.487 0.076 0.000 1.222 26 N HN 0.135 nan 8.380 nan 0.000 0.507 27 N N 1.084 119.825 118.700 0.069 0.000 2.329 27 N HA 0.404 5.145 4.740 0.001 0.000 0.282 27 N C -2.804 172.739 175.510 0.054 0.000 1.198 27 N CA -0.710 52.376 53.050 0.059 0.000 0.790 27 N CB 2.980 41.506 38.487 0.065 0.000 1.579 27 N HN -0.091 nan 8.380 nan 0.000 0.475 28 P HA 0.185 nan 4.420 nan 0.000 0.297 28 P C -0.118 177.217 177.300 0.059 0.000 1.307 28 P CA -0.281 62.844 63.100 0.042 0.000 0.773 28 P CB 0.322 32.037 31.700 0.025 0.000 1.265 29 S N -0.822 114.910 115.700 0.054 0.000 2.566 29 S HA -0.056 4.414 4.470 0.001 0.000 0.280 29 S C 1.118 175.790 174.600 0.119 0.000 1.343 29 S CA -0.361 57.888 58.200 0.082 0.000 1.036 29 S CB -0.439 62.796 63.200 0.058 0.000 0.866 29 S HN 0.381 nan 8.310 nan 0.000 0.526 30 F N 2.628 122.574 119.950 -0.008 0.000 2.095 30 F HA -0.101 4.427 4.527 0.001 0.000 0.298 30 F C 2.576 178.369 175.800 -0.012 0.000 1.104 30 F CA 2.134 60.126 58.000 -0.014 0.000 1.232 30 F CB -1.241 37.749 39.000 -0.016 0.000 0.987 30 F HN 0.680 nan 8.300 nan 0.000 0.475 31 S N -0.133 115.545 115.700 -0.037 0.000 2.374 31 S HA -0.254 4.217 4.470 0.001 0.000 0.227 31 S C 1.948 176.476 174.600 -0.121 0.000 1.037 31 S CA 1.730 59.858 58.200 -0.120 0.000 1.024 31 S CB -0.418 62.768 63.200 -0.022 0.000 0.861 31 S HN 0.536 nan 8.310 nan 0.000 0.456 32 E N 0.154 120.316 120.200 -0.064 0.000 2.014 32 E HA -0.035 4.316 4.350 0.001 0.000 0.190 32 E C 0.177 176.737 176.600 -0.067 0.000 0.980 32 E CA 0.708 57.077 56.400 -0.052 0.000 0.807 32 E CB 0.169 29.858 29.700 -0.018 0.000 0.770 32 E HN 0.153 nan 8.360 nan 0.000 0.451 33 D N -0.692 119.676 120.400 -0.054 0.000 2.462 33 D HA 0.106 4.746 4.640 0.001 0.000 0.245 33 D C -1.973 174.281 176.300 -0.077 0.000 1.122 33 D CA -2.186 51.780 54.000 -0.057 0.000 0.864 33 D CB 1.616 42.404 40.800 -0.018 0.000 1.098 33 D HN -0.108 nan 8.370 nan 0.000 0.541 34 P HA 0.077 nan 4.420 nan 0.000 0.217 34 P C 1.359 178.648 177.300 -0.018 0.000 1.153 34 P CA 0.400 63.305 63.100 -0.324 0.000 0.843 34 P CB 0.370 31.685 31.700 -0.641 0.000 0.794 35 G N 0.313 109.097 108.800 -0.028 0.000 2.498 35 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 35 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 35 G C 1.730 176.652 174.900 0.035 0.000 1.119 35 G CA 0.604 45.717 45.100 0.021 0.000 0.766 35 G HN 0.283 nan 8.290 nan 0.000 0.552 36 K N -0.384 120.036 120.400 0.034 0.000 2.076 36 K HA 0.263 4.584 4.320 0.001 0.000 0.204 36 K C 2.222 178.844 176.600 0.037 0.000 1.051 36 K CA 0.310 56.614 56.287 0.029 0.000 0.949 36 K CB -0.161 32.353 32.500 0.024 0.000 0.726 36 K HN 0.231 nan 8.250 nan 0.000 0.443 37 L N 0.293 121.568 121.223 0.086 0.000 2.418 37 L HA -0.069 4.272 4.340 0.001 0.000 0.218 37 L C 1.715 178.607 176.870 0.037 0.000 1.125 37 L CA 0.811 55.691 54.840 0.065 0.000 0.835 37 L CB -0.138 42.001 42.059 0.133 0.000 0.953 37 L HN 0.295 nan 8.230 nan 0.000 0.454 38 T N -0.182 114.438 114.554 0.111 0.000 2.809 38 T HA -0.064 4.287 4.350 0.001 0.000 0.260 38 T C 2.032 176.731 174.700 -0.002 0.000 1.039 38 T CA 1.155 63.300 62.100 0.077 0.000 1.141 38 T CB -0.037 68.932 68.868 0.168 0.000 0.869 38 T HN 0.406 nan 8.240 nan 0.000 0.437 39 A N 1.229 124.049 122.820 0.000 0.000 1.940 39 A HA -0.046 4.274 4.320 0.001 0.000 0.219 39 A C 2.271 179.813 177.584 -0.070 0.000 1.176 39 A CA 1.426 53.449 52.037 -0.024 0.000 0.631 39 A CB -0.882 18.111 19.000 -0.011 0.000 0.814 39 A HN 0.485 nan 8.150 nan 0.000 0.446 40 L N -0.467 120.694 121.223 -0.104 0.000 2.005 40 L HA -0.109 4.231 4.340 0.001 0.000 0.207 40 L C 2.421 179.111 176.870 -0.299 0.000 1.072 40 L CA 1.616 56.327 54.840 -0.214 0.000 0.744 40 L CB -0.245 41.665 42.059 -0.248 0.000 0.895 40 L HN 0.424 nan 8.230 nan 0.000 0.433 41 I N -0.003 120.411 120.570 -0.261 0.000 2.163 41 I HA -0.332 3.838 4.170 0.001 0.000 0.243 41 I C 2.522 178.536 176.117 -0.171 0.000 1.085 41 I CA 1.768 62.909 61.300 -0.265 0.000 1.347 41 I CB -0.505 37.371 38.000 -0.207 0.000 1.044 41 I HN 0.468 nan 8.210 nan 0.000 0.408 42 E N 1.029 121.165 120.200 -0.107 0.000 2.048 42 E HA -0.320 4.031 4.350 0.001 0.000 0.202 42 E C 2.225 178.794 176.600 -0.053 0.000 1.021 42 E CA 2.474 58.841 56.400 -0.056 0.000 0.825 42 E CB -0.312 29.369 29.700 -0.033 0.000 0.756 42 E HN 0.269 nan 8.360 nan 0.000 0.454 43 S N -1.107 114.548 115.700 -0.074 0.000 2.382 43 S HA -0.117 4.353 4.470 0.001 0.000 0.228 43 S C 1.957 176.530 174.600 -0.044 0.000 1.027 43 S CA 1.226 59.396 58.200 -0.050 0.000 0.991 43 S CB -0.282 62.882 63.200 -0.059 0.000 0.823 43 S HN 0.277 nan 8.310 nan 0.000 0.469 44 V N 1.887 121.707 119.914 -0.157 0.000 2.453 44 V HA -0.084 4.036 4.120 0.001 0.000 0.247 44 V C 2.304 178.409 176.094 0.018 0.000 1.048 44 V CA 1.496 63.710 62.300 -0.144 0.000 1.049 44 V CB -0.616 30.855 31.823 -0.588 0.000 0.672 44 V HN 0.460 nan 8.190 nan 0.000 0.457 45 L N -0.377 120.836 121.223 -0.017 0.000 2.042 45 L HA -0.220 4.121 4.340 0.001 0.000 0.210 45 L C 2.595 179.510 176.870 0.075 0.000 1.076 45 L CA 2.115 56.980 54.840 0.043 0.000 0.749 45 L CB -0.922 41.157 42.059 0.034 0.000 0.893 45 L HN 0.342 nan 8.230 nan 0.000 0.432 46 T N -1.468 113.123 114.554 0.061 0.000 2.732 46 T HA -0.155 4.195 4.350 0.001 0.000 0.261 46 T C 1.932 176.688 174.700 0.093 0.000 1.040 46 T CA 1.860 64.001 62.100 0.068 0.000 1.145 46 T CB -0.320 68.577 68.868 0.048 0.000 0.866 46 T HN 0.566 nan 8.240 nan 0.000 0.427 47 T N -0.364 114.269 114.554 0.130 0.000 2.915 47 T HA -0.127 4.224 4.350 0.001 0.000 0.269 47 T C 1.446 176.197 174.700 0.086 0.000 1.071 47 T CA 1.297 63.478 62.100 0.135 0.000 1.132 47 T CB -0.378 68.603 68.868 0.189 0.000 0.878 47 T HN 0.459 nan 8.240 nan 0.000 0.479 48 H N 0.465 119.581 119.070 0.076 0.000 2.755 48 H HA 0.421 4.977 4.556 0.000 0.000 0.273 48 H C 0.420 175.722 175.328 -0.042 0.000 1.055 48 H CA -0.443 55.629 56.048 0.041 0.000 1.191 48 H CB 0.068 29.891 29.762 0.103 0.000 1.536 48 H HN 0.344 nan 8.280 nan 0.000 0.529 49 Q N 1.362 121.222 119.800 0.100 0.000 2.398 49 Q HA -0.145 4.195 4.340 0.001 0.000 0.367 49 Q C -2.264 173.744 176.000 0.014 0.000 1.337 49 Q CA -0.143 55.696 55.803 0.061 0.000 1.130 49 Q CB -0.773 27.999 28.738 0.057 0.000 1.320 49 Q HN 0.430 nan 8.270 nan 0.000 0.352 50 P HA -0.046 nan 4.420 nan 0.000 0.269 50 P C 0.337 177.648 177.300 0.019 0.000 1.215 50 P CA 0.314 63.380 63.100 -0.057 0.000 0.780 50 P CB 0.553 32.272 31.700 0.033 0.000 0.898 51 T N -1.834 112.731 114.554 0.019 0.000 2.788 51 T HA 0.082 4.432 4.350 0.001 0.000 0.280 51 T C 0.892 175.640 174.700 0.079 0.000 0.984 51 T CA -0.541 61.616 62.100 0.095 0.000 0.972 51 T CB 0.177 69.099 68.868 0.090 0.000 1.039 51 T HN 0.508 nan 8.240 nan 0.000 0.530 52 W N 0.851 122.082 121.300 -0.115 0.000 2.338 52 W HA -0.137 4.523 4.660 0.001 0.000 0.304 52 W C 1.680 178.072 176.519 -0.212 0.000 1.212 52 W CA 1.885 59.019 57.345 -0.352 0.000 1.264 52 W CB -0.389 28.719 29.460 -0.588 0.000 1.142 52 W HN 0.756 nan 8.180 nan 0.000 0.512 53 D N 0.135 120.583 120.400 0.079 0.000 2.144 53 D HA -0.196 4.445 4.640 0.001 0.000 0.199 53 D C 1.544 177.786 176.300 -0.096 0.000 0.984 53 D CA 1.795 55.768 54.000 -0.045 0.000 0.834 53 D CB -0.521 40.330 40.800 0.085 0.000 0.955 53 D HN 0.273 nan 8.370 nan 0.000 0.465 54 D N 0.510 120.890 120.400 -0.034 0.000 2.117 54 D HA -0.096 4.545 4.640 0.001 0.000 0.198 54 D C 2.303 178.675 176.300 0.121 0.000 0.982 54 D CA 0.453 54.463 54.000 0.016 0.000 0.828 54 D CB -0.624 40.034 40.800 -0.236 0.000 0.967 54 D HN 0.218 nan 8.370 nan 0.000 0.464 55 C N 1.217 120.508 119.300 -0.014 0.000 2.413 55 C HA -0.125 4.336 4.460 0.001 0.000 0.276 55 C C 2.651 177.557 174.990 -0.139 0.000 1.248 55 C CA 0.448 59.448 59.018 -0.029 0.000 1.742 55 C CB -0.672 27.069 27.740 0.001 0.000 2.017 55 C HN 0.343 nan 8.230 nan 0.000 0.481 56 Q N 0.802 120.398 119.800 -0.340 0.000 2.020 56 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 56 Q C 2.142 178.048 176.000 -0.157 0.000 0.982 56 Q CA 1.605 57.196 55.803 -0.354 0.000 0.838 56 Q CB -0.763 27.623 28.738 -0.587 0.000 0.899 56 Q HN 0.735 nan 8.270 nan 0.000 0.423 57 Q N 0.072 119.823 119.800 -0.081 0.000 2.061 57 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 57 Q C 2.215 178.178 176.000 -0.062 0.000 0.984 57 Q CA 0.809 56.594 55.803 -0.029 0.000 0.846 57 Q CB -0.249 28.525 28.738 0.060 0.000 0.902 57 Q HN 0.283 nan 8.270 nan 0.000 0.421 58 L N 0.787 121.986 121.223 -0.040 0.000 1.971 58 L HA -0.261 4.080 4.340 0.001 0.000 0.215 58 L C 2.295 179.089 176.870 -0.126 0.000 1.072 58 L CA 1.725 56.482 54.840 -0.138 0.000 0.758 58 L CB -0.570 41.437 42.059 -0.087 0.000 0.889 58 L HN 0.357 nan 8.230 nan 0.000 0.433 59 L N -0.525 120.634 121.223 -0.106 0.000 2.012 59 L HA -0.166 4.174 4.340 0.001 0.000 0.210 59 L C 2.439 179.256 176.870 -0.090 0.000 1.073 59 L CA 1.397 56.169 54.840 -0.114 0.000 0.748 59 L CB -1.110 40.889 42.059 -0.100 0.000 0.891 59 L HN 0.393 nan 8.230 nan 0.000 0.431 60 G N -1.801 106.955 108.800 -0.073 0.000 2.708 60 G HA2 -0.104 3.856 3.960 0.001 0.000 0.210 60 G HA3 -0.104 3.856 3.960 0.001 0.000 0.210 60 G C 1.314 176.202 174.900 -0.020 0.000 1.141 60 G CA 1.027 46.101 45.100 -0.043 0.000 0.788 60 G HN 0.325 nan 8.290 nan 0.000 0.531 61 T N -0.088 114.446 114.554 -0.033 0.000 3.019 61 T HA 0.171 4.522 4.350 0.001 0.000 0.247 61 T C 2.090 176.799 174.700 0.016 0.000 0.992 61 T CA -0.145 61.956 62.100 0.001 0.000 1.036 61 T CB 0.111 68.943 68.868 -0.061 0.000 1.063 61 T HN 0.145 nan 8.240 nan 0.000 0.476 62 L N 0.500 121.708 121.223 -0.024 0.000 2.477 62 L HA 0.417 4.757 4.340 0.001 0.000 0.220 62 L C 0.117 176.979 176.870 -0.013 0.000 1.106 62 L CA 0.422 55.255 54.840 -0.011 0.000 0.851 62 L CB 0.008 42.036 42.059 -0.052 0.000 0.994 62 L HN 0.096 nan 8.230 nan 0.000 0.462 63 L N -0.290 120.911 121.223 -0.037 0.000 2.342 63 L HA 0.385 4.726 4.340 0.001 0.000 0.271 63 L C 0.464 177.338 176.870 0.006 0.000 1.008 63 L CA -0.705 54.118 54.840 -0.030 0.000 0.818 63 L CB 2.044 44.032 42.059 -0.118 0.000 1.296 63 L HN 0.004 nan 8.230 nan 0.000 0.427 64 T N -1.442 113.134 114.554 0.036 0.000 2.900 64 T HA 0.109 4.459 4.350 0.001 0.000 0.307 64 T C 1.392 176.106 174.700 0.024 0.000 1.065 64 T CA -0.000 62.121 62.100 0.035 0.000 1.105 64 T CB 1.385 70.281 68.868 0.048 0.000 0.979 64 T HN 0.755 nan 8.240 nan 0.000 0.544 65 G N 1.121 109.933 108.800 0.021 0.000 2.475 65 G HA2 -0.207 3.754 3.960 0.001 0.000 0.220 65 G HA3 -0.207 3.754 3.960 0.001 0.000 0.220 65 G C 1.219 176.133 174.900 0.023 0.000 1.125 65 G CA 1.003 46.114 45.100 0.018 0.000 0.755 65 G HN 0.907 nan 8.290 nan 0.000 0.565 66 E N 0.462 120.680 120.200 0.030 0.000 2.015 66 E HA -0.064 4.286 4.350 0.001 0.000 0.191 66 E C 2.397 179.026 176.600 0.048 0.000 0.991 66 E CA 1.131 57.552 56.400 0.036 0.000 0.802 66 E CB -0.212 29.510 29.700 0.037 0.000 0.759 66 E HN 0.521 nan 8.360 nan 0.000 0.447 67 E N 1.057 121.298 120.200 0.068 0.000 2.118 67 E HA -0.219 4.132 4.350 0.001 0.000 0.195 67 E C 1.995 178.616 176.600 0.036 0.000 0.992 67 E CA 0.929 57.396 56.400 0.111 0.000 0.804 67 E CB -0.046 29.764 29.700 0.184 0.000 0.741 67 E HN 0.090 nan 8.360 nan 0.000 0.458 68 K N 0.633 121.031 120.400 -0.003 0.000 2.148 68 K HA -0.221 4.100 4.320 0.001 0.000 0.204 68 K C 2.180 178.777 176.600 -0.005 0.000 1.050 68 K CA 1.164 57.432 56.287 -0.031 0.000 0.942 68 K CB 0.115 32.601 32.500 -0.023 0.000 0.724 68 K HN -0.043 nan 8.250 nan 0.000 0.446 69 Q N 0.511 120.320 119.800 0.014 0.000 2.046 69 Q HA -0.067 4.274 4.340 0.001 0.000 0.200 69 Q C 1.891 177.897 176.000 0.009 0.000 0.975 69 Q CA 1.509 57.323 55.803 0.019 0.000 0.836 69 Q CB 0.104 28.857 28.738 0.024 0.000 0.896 69 Q HN 0.197 nan 8.270 nan 0.000 0.428 70 R N -0.846 119.667 120.500 0.023 0.000 2.115 70 R HA -0.202 4.138 4.340 0.001 0.000 0.239 70 R C 2.227 178.526 176.300 -0.001 0.000 1.133 70 R CA 1.910 58.027 56.100 0.028 0.000 0.935 70 R CB -0.865 29.481 30.300 0.077 0.000 0.853 70 R HN 0.158 nan 8.270 nan 0.000 0.433 71 V N 1.568 121.475 119.914 -0.012 0.000 2.233 71 V HA -0.270 3.851 4.120 0.001 0.000 0.247 71 V C 2.401 178.416 176.094 -0.132 0.000 1.050 71 V CA 1.925 64.181 62.300 -0.072 0.000 1.010 71 V CB -0.552 31.185 31.823 -0.143 0.000 0.637 71 V HN 0.323 nan 8.190 nan 0.000 0.444 72 L N -0.766 120.400 121.223 -0.095 0.000 2.079 72 L HA -0.213 4.128 4.340 0.001 0.000 0.210 72 L C 2.549 179.274 176.870 -0.243 0.000 1.081 72 L CA 1.302 56.055 54.840 -0.146 0.000 0.752 72 L CB -0.694 41.413 42.059 0.080 0.000 0.896 72 L HN 0.329 nan 8.230 nan 0.000 0.433 73 L N -0.163 120.988 121.223 -0.120 0.000 2.042 73 L HA -0.195 4.146 4.340 0.001 0.000 0.210 73 L C 2.674 179.459 176.870 -0.142 0.000 1.076 73 L CA 1.760 56.540 54.840 -0.100 0.000 0.749 73 L CB -0.849 41.184 42.059 -0.043 0.000 0.893 73 L HN 0.388 nan 8.230 nan 0.000 0.432 74 E N -0.476 119.638 120.200 -0.144 0.000 2.274 74 E HA -0.075 4.276 4.350 0.001 0.000 0.194 74 E C 2.156 178.629 176.600 -0.211 0.000 0.996 74 E CA 0.930 57.250 56.400 -0.132 0.000 0.840 74 E CB 0.118 29.771 29.700 -0.078 0.000 0.772 74 E HN 0.407 nan 8.360 nan 0.000 0.491 75 A N 1.791 124.382 122.820 -0.381 0.000 1.858 75 A HA -0.172 4.149 4.320 0.001 0.000 0.216 75 A C 2.117 179.395 177.584 -0.511 0.000 1.190 75 A CA 1.148 52.821 52.037 -0.606 0.000 0.617 75 A CB -0.431 17.746 19.000 -1.372 0.000 0.827 75 A HN 0.109 nan 8.150 nan 0.000 0.443 76 R N -0.441 119.767 120.500 -0.487 0.000 2.241 76 R HA -0.051 4.290 4.340 0.001 0.000 0.224 76 R C 1.559 177.802 176.300 -0.094 0.000 1.101 76 R CA 1.307 57.285 56.100 -0.203 0.000 0.995 76 R CB -0.189 30.047 30.300 -0.106 0.000 0.870 76 R HN 0.446 nan 8.270 nan 0.000 0.463 77 K N -0.069 120.266 120.400 -0.109 0.000 2.393 77 K HA 0.138 4.458 4.320 0.001 0.000 0.193 77 K C 1.530 178.100 176.600 -0.049 0.000 1.026 77 K CA 0.333 56.585 56.287 -0.059 0.000 1.064 77 K CB 0.567 33.035 32.500 -0.053 0.000 0.833 77 K HN 0.086 nan 8.250 nan 0.000 0.521 78 A N 0.750 123.528 122.820 -0.070 0.000 2.132 78 A HA 0.052 4.372 4.320 0.001 0.000 0.213 78 A C 0.712 178.291 177.584 -0.008 0.000 1.154 78 A CA 0.049 52.061 52.037 -0.041 0.000 0.753 78 A CB 0.205 19.171 19.000 -0.056 0.000 0.826 78 A HN 0.009 nan 8.150 nan 0.000 0.469 79 V N 2.375 122.291 119.914 0.004 0.000 2.441 79 V HA -0.014 4.107 4.120 0.001 0.000 0.279 79 V C 0.641 176.757 176.094 0.038 0.000 0.990 79 V CA 0.488 62.815 62.300 0.045 0.000 1.116 79 V CB -0.757 31.111 31.823 0.074 0.000 0.977 79 V HN 0.468 nan 8.190 nan 0.000 0.470 80 R N 3.358 123.881 120.500 0.038 0.000 2.500 80 R HA 0.564 4.905 4.340 0.001 0.000 0.275 80 R C 0.775 177.098 176.300 0.037 0.000 1.051 80 R CA -0.021 56.097 56.100 0.030 0.000 1.088 80 R CB 1.044 31.357 30.300 0.022 0.000 1.063 80 R HN 0.820 nan 8.270 nan 0.000 0.511 81 G N 0.232 109.050 108.800 0.030 0.000 2.580 81 G HA2 -0.069 3.891 3.960 0.001 0.000 0.278 81 G HA3 -0.069 3.891 3.960 0.001 0.000 0.278 81 G C 0.526 175.440 174.900 0.023 0.000 1.212 81 G CA -0.488 44.631 45.100 0.031 0.000 0.939 81 G HN 0.737 nan 8.290 nan 0.000 0.513 82 N N 0.124 118.837 118.700 0.021 0.000 2.137 82 N HA -0.207 4.533 4.740 0.001 0.000 0.190 82 N C 1.866 177.380 175.510 0.007 0.000 1.017 82 N CA 2.124 55.180 53.050 0.010 0.000 0.859 82 N CB -0.053 38.439 38.487 0.008 0.000 1.002 82 N HN 0.608 nan 8.380 nan 0.000 0.428 83 D N -1.579 118.827 120.400 0.010 0.000 2.309 83 D HA -0.067 4.574 4.640 0.001 0.000 0.212 83 D C 1.332 177.636 176.300 0.007 0.000 0.968 83 D CA 1.327 55.332 54.000 0.007 0.000 0.882 83 D CB -0.375 40.430 40.800 0.009 0.000 0.918 83 D HN 0.448 nan 8.370 nan 0.000 0.503 84 G N 0.450 109.255 108.800 0.009 0.000 2.195 84 G HA2 -0.247 3.713 3.960 0.001 0.000 0.224 84 G HA3 -0.247 3.713 3.960 0.001 0.000 0.224 84 G C 0.371 175.277 174.900 0.009 0.000 0.990 84 G CA 0.031 45.136 45.100 0.008 0.000 0.639 84 G HN 0.476 nan 8.290 nan 0.000 0.514 85 R N 0.939 121.445 120.500 0.010 0.000 2.758 85 R HA 0.551 4.892 4.340 0.001 0.000 0.265 85 R C -2.531 173.776 176.300 0.012 0.000 1.016 85 R CA -1.960 54.146 56.100 0.010 0.000 1.040 85 R CB 1.227 31.532 30.300 0.008 0.000 1.152 85 R HN 0.045 nan 8.270 nan 0.000 0.503 86 P HA -0.047 nan 4.420 nan 0.000 0.265 86 P C -0.546 176.762 177.300 0.014 0.000 1.222 86 P CA 0.301 63.408 63.100 0.011 0.000 0.767 86 P CB 0.774 32.478 31.700 0.006 0.000 0.801 87 T N 1.974 116.539 114.554 0.019 0.000 2.940 87 T HA 0.302 4.653 4.350 0.001 0.000 0.288 87 T C 0.424 175.139 174.700 0.023 0.000 1.033 87 T CA -0.241 61.872 62.100 0.022 0.000 1.033 87 T CB 1.412 70.297 68.868 0.029 0.000 1.079 87 T HN 0.133 nan 8.240 nan 0.000 0.496 88 Q N 2.146 121.960 119.800 0.023 0.000 2.139 88 Q HA 0.453 4.794 4.340 0.001 0.000 0.219 88 Q C -0.216 175.802 176.000 0.030 0.000 0.805 88 Q CA -0.116 55.702 55.803 0.024 0.000 1.024 88 Q CB -0.095 28.653 28.738 0.016 0.000 1.163 88 Q HN 0.730 nan 8.270 nan 0.000 0.485 89 L N 2.159 123.401 121.223 0.032 0.000 2.601 89 L HA -0.040 4.301 4.340 0.001 0.000 0.277 89 L C -1.434 175.462 176.870 0.043 0.000 1.219 89 L CA -0.723 54.137 54.840 0.034 0.000 0.915 89 L CB 0.434 42.513 42.059 0.034 0.000 1.160 89 L HN 0.171 nan 8.230 nan 0.000 0.494 90 P HA -0.211 nan 4.420 nan 0.000 0.213 90 P C 1.163 178.497 177.300 0.057 0.000 1.170 90 P CA 1.594 64.722 63.100 0.047 0.000 0.902 90 P CB -0.161 31.561 31.700 0.037 0.000 0.789 91 N N 0.211 118.941 118.700 0.050 0.000 2.094 91 N HA -0.225 4.516 4.740 0.001 0.000 0.191 91 N C 1.511 177.067 175.510 0.076 0.000 1.023 91 N CA 1.528 54.611 53.050 0.055 0.000 0.857 91 N CB -0.855 37.658 38.487 0.044 0.000 1.013 91 N HN 0.274 nan 8.380 nan 0.000 0.426 92 E N 0.407 120.653 120.200 0.076 0.000 2.072 92 E HA -0.073 4.277 4.350 0.001 0.000 0.191 92 E C 2.224 178.899 176.600 0.125 0.000 0.985 92 E CA 1.136 57.592 56.400 0.094 0.000 0.801 92 E CB 0.100 29.845 29.700 0.074 0.000 0.750 92 E HN 0.229 nan 8.360 nan 0.000 0.452 93 V N 2.062 122.045 119.914 0.115 0.000 2.453 93 V HA -0.191 3.929 4.120 0.001 0.000 0.247 93 V C 1.665 177.873 176.094 0.191 0.000 1.048 93 V CA 1.638 64.025 62.300 0.146 0.000 1.049 93 V CB -0.396 31.493 31.823 0.109 0.000 0.672 93 V HN 0.185 nan 8.190 nan 0.000 0.457 94 D N 0.753 121.240 120.400 0.145 0.000 2.263 94 D HA -0.091 4.550 4.640 0.001 0.000 0.208 94 D C 2.050 178.435 176.300 0.141 0.000 0.971 94 D CA 1.503 55.583 54.000 0.133 0.000 0.867 94 D CB 0.103 40.947 40.800 0.074 0.000 0.929 94 D HN 0.508 nan 8.370 nan 0.000 0.492 95 A N 0.621 123.544 122.820 0.173 0.000 1.984 95 A HA 0.313 4.633 4.320 0.001 0.000 0.214 95 A C 2.187 179.980 177.584 0.348 0.000 1.173 95 A CA 1.088 53.254 52.037 0.214 0.000 0.673 95 A CB 0.053 19.176 19.000 0.205 0.000 0.830 95 A HN 0.210 nan 8.150 nan 0.000 0.453 96 A N -1.787 121.241 122.820 0.347 0.000 1.901 96 A HA 0.426 4.746 4.320 0.001 0.000 0.210 96 A C 0.608 178.509 177.584 0.529 0.000 1.208 96 A CA 0.550 52.829 52.037 0.403 0.000 0.644 96 A CB -0.127 19.045 19.000 0.287 0.000 0.863 96 A HN 0.489 nan 8.150 nan 0.000 0.454 97 F N 2.240 122.390 119.950 0.334 0.000 2.453 97 F HA 0.389 4.916 4.527 0.000 0.000 0.358 97 F C -2.554 173.455 175.800 0.349 0.000 1.129 97 F CA -2.785 55.444 58.000 0.381 0.000 1.200 97 F CB 1.576 40.664 39.000 0.147 0.000 1.431 97 F HN 0.030 nan 8.300 nan 0.000 0.503 98 P HA 0.092 nan 4.420 nan 0.000 0.271 98 P C 0.439 177.900 177.300 0.268 0.000 1.218 98 P CA -0.005 63.158 63.100 0.105 0.000 0.780 98 P CB 1.882 33.389 31.700 -0.321 0.000 0.901 99 L N 0.466 121.833 121.223 0.239 0.000 2.253 99 L HA 0.128 4.468 4.340 0.001 0.000 0.205 99 L C 1.465 178.495 176.870 0.266 0.000 1.078 99 L CA 0.838 55.868 54.840 0.316 0.000 0.805 99 L CB -0.277 41.921 42.059 0.232 0.000 0.963 99 L HN 0.402 nan 8.230 nan 0.000 0.459 100 E N 0.719 120.930 120.200 0.019 0.000 2.319 100 E HA 0.175 4.525 4.350 0.001 0.000 0.268 100 E C -0.242 175.992 176.600 -0.609 0.000 1.050 100 E CA -0.677 55.649 56.400 -0.124 0.000 0.878 100 E CB 0.850 30.468 29.700 -0.135 0.000 1.066 100 E HN 0.151 nan 8.360 nan 0.000 0.406 101 R N 2.276 122.293 120.500 -0.805 0.000 2.522 101 R HA 0.172 4.513 4.340 0.001 0.000 0.284 101 R C -2.217 173.386 176.300 -1.161 0.000 1.032 101 R CA -1.018 54.120 56.100 -1.603 0.000 1.049 101 R CB -0.435 29.361 30.300 -0.841 0.000 0.956 101 R HN 0.165 nan 8.270 nan 0.000 0.422 102 P HA 0.107 nan 4.420 nan 0.000 0.280 102 P C -1.082 175.713 177.300 -0.842 0.000 1.272 102 P CA -0.602 61.776 63.100 -1.203 0.000 0.819 102 P CB 0.771 31.250 31.700 -2.035 0.000 1.122 103 D N 0.367 120.448 120.400 -0.531 0.000 2.518 103 D HA 0.122 4.762 4.640 0.001 0.000 0.230 103 D C -0.979 175.283 176.300 -0.064 0.000 1.138 103 D CA -0.399 53.442 54.000 -0.265 0.000 0.964 103 D CB -0.293 40.410 40.800 -0.161 0.000 1.011 103 D HN 0.173 nan 8.370 nan 0.000 0.517 104 W N 1.289 122.482 121.300 -0.179 0.000 2.335 104 W HA 0.309 4.969 4.660 0.000 0.000 0.307 104 W C 0.176 176.657 176.519 -0.063 0.000 1.117 104 W CA -0.947 56.334 57.345 -0.106 0.000 1.228 104 W CB 0.932 30.329 29.460 -0.106 0.000 1.240 104 W HN 0.203 nan 8.180 nan 0.000 0.468 105 D N 2.787 123.272 120.400 0.142 0.000 2.317 105 D HA 0.059 4.699 4.640 0.001 0.000 0.234 105 D C 0.718 177.015 176.300 -0.005 0.000 1.112 105 D CA -0.471 53.512 54.000 -0.027 0.000 0.840 105 D CB 0.881 41.633 40.800 -0.080 0.000 1.078 105 D HN 0.353 nan 8.370 nan 0.000 0.486 106 Y N 1.017 121.353 120.300 0.060 0.000 2.561 106 Y HA 0.053 4.603 4.550 0.001 0.000 0.291 106 Y C 1.560 177.490 175.900 0.050 0.000 1.141 106 Y CA 0.519 58.656 58.100 0.063 0.000 1.303 106 Y CB -0.909 37.597 38.460 0.077 0.000 1.015 106 Y HN 0.235 nan 8.280 nan 0.000 0.547 107 T N -0.785 113.689 114.554 -0.133 0.000 3.406 107 T HA 0.345 4.695 4.350 0.001 0.000 0.244 107 T C 0.282 174.971 174.700 -0.018 0.000 0.949 107 T CA 0.259 62.334 62.100 -0.043 0.000 0.926 107 T CB -1.200 67.579 68.868 -0.148 0.000 1.089 107 T HN 0.540 nan 8.240 nan 0.000 0.604 108 T N -3.700 110.862 114.554 0.014 0.000 2.769 108 T HA 0.381 4.731 4.350 0.001 0.000 0.306 108 T C 0.727 175.433 174.700 0.009 0.000 1.400 108 T CA -0.454 61.648 62.100 0.004 0.000 1.007 108 T CB 1.382 70.246 68.868 -0.007 0.000 1.392 108 T HN -0.146 nan 8.240 nan 0.000 0.500 109 T N 0.835 115.384 114.554 -0.009 0.000 2.942 109 T HA 0.041 4.391 4.350 0.001 0.000 0.265 109 T C 1.421 176.086 174.700 -0.059 0.000 1.062 109 T CA 1.859 63.944 62.100 -0.026 0.000 1.139 109 T CB -0.257 68.594 68.868 -0.029 0.000 0.883 109 T HN 0.759 nan 8.240 nan 0.000 0.468 110 E N 0.854 121.021 120.200 -0.055 0.000 2.028 110 E HA 0.104 4.454 4.350 0.001 0.000 0.190 110 E C 2.442 178.976 176.600 -0.110 0.000 0.984 110 E CA 0.976 57.319 56.400 -0.096 0.000 0.800 110 E CB -1.003 28.681 29.700 -0.026 0.000 0.758 110 E HN 0.407 nan 8.360 nan 0.000 0.448 111 G N 1.403 110.188 108.800 -0.025 0.000 2.529 111 G HA2 -0.345 3.615 3.960 0.001 0.000 0.219 111 G HA3 -0.345 3.615 3.960 0.001 0.000 0.219 111 G C 1.570 176.419 174.900 -0.084 0.000 1.177 111 G CA 1.120 46.205 45.100 -0.024 0.000 0.773 111 G HN 0.098 nan 8.290 nan 0.000 0.573 112 R N 0.124 120.609 120.500 -0.024 0.000 2.096 112 R HA -0.027 4.314 4.340 0.001 0.000 0.235 112 R C 2.450 178.706 176.300 -0.074 0.000 1.127 112 R CA 1.297 57.391 56.100 -0.010 0.000 0.968 112 R CB -0.477 29.838 30.300 0.026 0.000 0.861 112 R HN 0.474 nan 8.270 nan 0.000 0.440 113 N N -0.381 118.240 118.700 -0.132 0.000 2.106 113 N HA -0.144 4.597 4.740 0.001 0.000 0.188 113 N C 1.750 177.106 175.510 -0.256 0.000 1.029 113 N CA 0.671 53.615 53.050 -0.178 0.000 0.848 113 N CB -0.065 38.292 38.487 -0.218 0.000 1.007 113 N HN 0.232 nan 8.380 nan 0.000 0.423 114 H N 0.473 119.283 119.070 -0.434 0.000 2.352 114 H HA -0.101 4.455 4.556 0.001 0.000 0.299 114 H C 2.029 176.954 175.328 -0.671 0.000 1.097 114 H CA 0.968 56.551 56.048 -0.774 0.000 1.311 114 H CB -0.250 28.473 29.762 -1.731 0.000 1.377 114 H HN 0.154 nan 8.280 nan 0.000 0.504 115 L N 0.259 121.278 121.223 -0.339 0.000 2.027 115 L HA -0.118 4.222 4.340 0.001 0.000 0.206 115 L C 2.640 179.560 176.870 0.082 0.000 1.074 115 L CA 1.055 55.870 54.840 -0.041 0.000 0.745 115 L CB -0.895 41.192 42.059 0.047 0.000 0.898 115 L HN 0.005 nan 8.230 nan 0.000 0.433 116 V N -0.651 119.277 119.914 0.024 0.000 2.490 116 V HA -0.239 3.881 4.120 0.001 0.000 0.250 116 V C 2.404 178.540 176.094 0.070 0.000 1.061 116 V CA 1.381 63.711 62.300 0.050 0.000 1.064 116 V CB -0.515 31.317 31.823 0.015 0.000 0.670 116 V HN 0.418 nan 8.190 nan 0.000 0.461 117 L N -0.825 120.430 121.223 0.053 0.000 2.072 117 L HA -0.108 4.233 4.340 0.001 0.000 0.205 117 L C 2.229 179.214 176.870 0.191 0.000 1.079 117 L CA 1.898 56.792 54.840 0.090 0.000 0.752 117 L CB -0.864 41.229 42.059 0.057 0.000 0.906 117 L HN 0.392 nan 8.230 nan 0.000 0.436 118 Y N 0.753 121.121 120.300 0.114 0.000 2.053 118 Y HA -0.304 4.246 4.550 0.001 0.000 0.277 118 Y C 2.693 178.721 175.900 0.213 0.000 1.159 118 Y CA 2.182 60.403 58.100 0.201 0.000 1.125 118 Y CB -0.190 38.412 38.460 0.236 0.000 0.969 118 Y HN 0.124 nan 8.280 nan 0.000 0.492 119 R N -0.146 120.539 120.500 0.308 0.000 2.249 119 R HA -0.199 4.142 4.340 0.001 0.000 0.230 119 R C 2.135 178.497 176.300 0.105 0.000 1.121 119 R CA 1.560 57.774 56.100 0.191 0.000 0.997 119 R CB -0.233 30.169 30.300 0.169 0.000 0.867 119 R HN 0.574 nan 8.270 nan 0.000 0.465 120 Q N 0.111 119.970 119.800 0.098 0.000 2.089 120 Q HA -0.001 4.339 4.340 0.001 0.000 0.195 120 Q C 2.108 178.137 176.000 0.047 0.000 0.963 120 Q CA 0.874 56.715 55.803 0.062 0.000 0.834 120 Q CB 0.096 28.868 28.738 0.057 0.000 0.906 120 Q HN 0.277 nan 8.270 nan 0.000 0.452 121 L N 0.542 121.808 121.223 0.072 0.000 2.083 121 L HA -0.196 4.144 4.340 0.001 0.000 0.209 121 L C 2.389 179.239 176.870 -0.033 0.000 1.083 121 L CA 0.808 55.669 54.840 0.036 0.000 0.752 121 L CB -0.442 41.701 42.059 0.140 0.000 0.899 121 L HN 0.269 nan 8.230 nan 0.000 0.433 122 L N -0.220 121.033 121.223 0.050 0.000 1.989 122 L HA -0.255 4.085 4.340 0.001 0.000 0.211 122 L C 2.545 179.397 176.870 -0.029 0.000 1.071 122 L CA 1.345 56.195 54.840 0.017 0.000 0.749 122 L CB -0.202 41.889 42.059 0.054 0.000 0.890 122 L HN 0.184 nan 8.230 nan 0.000 0.431 123 L N 0.081 121.301 121.223 -0.005 0.000 2.129 123 L HA -0.198 4.143 4.340 0.001 0.000 0.212 123 L C 2.468 179.329 176.870 -0.014 0.000 1.087 123 L CA 2.032 56.866 54.840 -0.010 0.000 0.757 123 L CB -0.850 41.212 42.059 0.005 0.000 0.896 123 L HN 0.329 nan 8.230 nan 0.000 0.434 124 A N -0.575 122.230 122.820 -0.025 0.000 1.855 124 A HA -0.039 4.282 4.320 0.001 0.000 0.215 124 A C 2.381 179.936 177.584 -0.049 0.000 1.191 124 A CA 1.483 53.501 52.037 -0.033 0.000 0.613 124 A CB -1.620 17.355 19.000 -0.043 0.000 0.829 124 A HN 0.498 nan 8.150 nan 0.000 0.442 125 G N -0.339 108.401 108.800 -0.099 0.000 2.442 125 G HA2 -0.186 3.775 3.960 0.001 0.000 0.219 125 G HA3 -0.186 3.775 3.960 0.001 0.000 0.219 125 G C 1.589 176.462 174.900 -0.044 0.000 1.141 125 G CA 1.111 46.139 45.100 -0.119 0.000 0.763 125 G HN 0.412 nan 8.290 nan 0.000 0.554 126 L N -0.477 120.724 121.223 -0.037 0.000 2.023 126 L HA -0.087 4.254 4.340 0.001 0.000 0.205 126 L C 3.234 180.200 176.870 0.160 0.000 1.073 126 L CA 1.287 56.133 54.840 0.009 0.000 0.745 126 L CB -0.517 41.504 42.059 -0.062 0.000 0.900 126 L HN 0.270 nan 8.230 nan 0.000 0.435 127 Q N -0.260 119.588 119.800 0.081 0.000 2.030 127 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 127 Q C 2.043 178.078 176.000 0.058 0.000 0.986 127 Q CA 1.737 57.584 55.803 0.072 0.000 0.843 127 Q CB -0.173 28.584 28.738 0.032 0.000 0.904 127 Q HN 0.463 nan 8.270 nan 0.000 0.420 128 N N 0.663 119.383 118.700 0.033 0.000 2.058 128 N HA -0.150 4.590 4.740 0.001 0.000 0.191 128 N C 1.659 177.191 175.510 0.036 0.000 1.037 128 N CA 1.490 54.550 53.050 0.017 0.000 0.848 128 N CB -0.593 37.890 38.487 -0.008 0.000 1.021 128 N HN 0.270 nan 8.380 nan 0.000 0.422 129 A N 0.580 123.446 122.820 0.077 0.000 1.948 129 A HA -0.081 4.239 4.320 0.001 0.000 0.220 129 A C 2.276 179.919 177.584 0.098 0.000 1.177 129 A CA 1.926 54.041 52.037 0.129 0.000 0.636 129 A CB -1.361 17.782 19.000 0.239 0.000 0.815 129 A HN 0.373 nan 8.150 nan 0.000 0.449 130 G N -1.170 107.700 108.800 0.116 0.000 2.591 130 G HA2 0.052 4.012 3.960 0.001 0.000 0.218 130 G HA3 0.052 4.012 3.960 0.001 0.000 0.218 130 G C 0.966 175.809 174.900 -0.095 0.000 1.113 130 G CA 1.193 46.251 45.100 -0.071 0.000 0.740 130 G HN 0.971 nan 8.290 nan 0.000 0.569 131 R N -0.755 119.717 120.500 -0.048 0.000 2.937 131 R HA 0.771 5.111 4.340 0.001 0.000 0.264 131 R C 0.205 176.477 176.300 -0.047 0.000 1.334 131 R CA 0.705 56.776 56.100 -0.049 0.000 1.516 131 R CB -0.648 29.635 30.300 -0.028 0.000 1.187 131 R HN 1.048 nan 8.270 nan 0.000 0.609 132 S N 0.000 115.655 115.700 -0.075 0.000 2.498 132 S HA 0.000 4.470 4.470 0.001 0.000 0.327 132 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 132 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517