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 3q63_1_C DATA FIRST_RESID 8 DATA SEQUENCE NRTVVVERQI SHPPEKLWRA LTQPHLIEEW LXKNDFKPAV GHRFNISADW DATA SEQUENCE GGVLDCEVLA VEPNKTLSYT WNLAHQDPAF DLRSVVTFTL TPTPTGTHLR DATA SEQUENCE XEQSGFRPDQ RRAYGGAKXG WPQFFEKLEQ LLDRTDL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.455 175.510 -0.092 0.000 1.280 8 N CA 0.000 52.824 53.050 -0.376 0.000 0.885 8 N CB 0.000 38.390 38.487 -0.162 0.000 1.341 9 R N 0.467 121.050 120.500 0.138 0.000 2.237 9 R HA 0.128 4.479 4.340 0.019 0.000 0.195 9 R C -0.026 176.515 176.300 0.402 0.000 0.956 9 R CA 1.197 57.446 56.100 0.248 0.000 1.029 9 R CB 0.828 31.204 30.300 0.127 0.000 0.972 9 R HN 0.323 nan 8.270 nan 0.000 0.493 10 T N -2.070 112.714 114.554 0.384 0.000 2.893 10 T HA 0.507 4.868 4.350 0.019 0.000 0.293 10 T C -0.548 174.294 174.700 0.237 0.000 1.027 10 T CA -0.701 61.586 62.100 0.312 0.000 0.988 10 T CB 2.421 71.369 68.868 0.134 0.000 1.043 10 T HN -0.242 nan 8.240 nan 0.000 0.461 11 V N 3.344 123.331 119.914 0.122 0.000 2.459 11 V HA 0.668 4.800 4.120 0.019 0.000 0.295 11 V C -0.411 175.622 176.094 -0.100 0.000 1.029 11 V CA -0.641 61.596 62.300 -0.106 0.000 0.874 11 V CB 1.671 33.356 31.823 -0.229 0.000 0.985 11 V HN 0.927 nan 8.190 nan 0.000 0.438 12 V N 5.380 125.238 119.914 -0.093 0.000 2.540 12 V HA 0.635 4.766 4.120 0.019 0.000 0.302 12 V C -0.519 175.541 176.094 -0.058 0.000 1.035 12 V CA -0.606 61.640 62.300 -0.090 0.000 0.873 12 V CB 2.102 33.901 31.823 -0.040 0.000 0.992 12 V HN 0.580 nan 8.190 nan 0.000 0.428 13 V N 4.051 123.937 119.914 -0.046 0.000 2.638 13 V HA 0.574 4.705 4.120 0.019 0.000 0.306 13 V C -0.508 175.630 176.094 0.074 0.000 1.052 13 V CA -0.601 61.743 62.300 0.073 0.000 0.885 13 V CB 2.078 34.018 31.823 0.195 0.000 0.999 13 V HN 0.979 nan 8.190 nan 0.000 0.424 14 E N 4.260 124.478 120.200 0.030 0.000 2.288 14 E HA 0.774 5.135 4.350 0.019 0.000 0.268 14 E C -1.257 175.243 176.600 -0.166 0.000 0.885 14 E CA -1.137 55.191 56.400 -0.120 0.000 0.767 14 E CB 2.855 32.533 29.700 -0.037 0.000 1.220 14 E HN 0.365 nan 8.360 nan 0.000 0.427 15 R N 1.537 121.810 120.500 -0.378 0.000 2.626 15 R HA 0.268 4.619 4.340 0.019 0.000 0.274 15 R C -1.192 174.905 176.300 -0.338 0.000 1.031 15 R CA -0.923 55.008 56.100 -0.282 0.000 0.898 15 R CB 1.809 31.938 30.300 -0.285 0.000 1.222 15 R HN 0.425 nan 8.270 nan 0.000 0.455 16 Q N 2.689 122.390 119.800 -0.166 0.000 2.390 16 Q HA 0.451 4.802 4.340 0.019 0.000 0.249 16 Q C -0.424 175.523 176.000 -0.089 0.000 0.996 16 Q CA -0.201 55.547 55.803 -0.093 0.000 0.899 16 Q CB 0.824 29.554 28.738 -0.014 0.000 1.216 16 Q HN 0.520 nan 8.270 nan 0.000 0.465 17 I N 1.994 122.507 120.570 -0.094 0.000 2.339 17 I HA 0.143 4.324 4.170 0.019 0.000 0.290 17 I C 0.741 176.817 176.117 -0.069 0.000 0.994 17 I CA -0.477 60.785 61.300 -0.064 0.000 1.191 17 I CB 1.589 39.555 38.000 -0.058 0.000 1.343 17 I HN 0.468 nan 8.210 nan 0.000 0.458 18 S N 5.388 120.997 115.700 -0.152 0.000 3.456 18 S HA 0.241 4.722 4.470 0.019 0.000 0.229 18 S C -0.035 174.265 174.600 -0.501 0.000 1.416 18 S CA -0.273 57.773 58.200 -0.257 0.000 1.197 18 S CB -0.793 62.253 63.200 -0.256 0.000 1.201 18 S HN 0.502 nan 8.310 nan 0.000 0.479 19 H N 1.210 120.264 119.070 -0.026 0.000 2.930 19 H HA 0.455 5.022 4.556 0.019 0.000 0.371 19 H C -2.963 172.357 175.328 -0.014 0.000 1.169 19 H CA -1.705 54.332 56.048 -0.019 0.000 1.157 19 H CB 1.968 31.713 29.762 -0.027 0.000 1.789 19 H HN 0.214 nan 8.280 nan 0.000 0.547 20 P HA 0.006 nan 4.420 nan 0.000 0.269 20 P C -1.956 175.386 177.300 0.070 0.000 1.209 20 P CA -1.018 62.123 63.100 0.069 0.000 0.776 20 P CB 1.061 32.795 31.700 0.057 0.000 0.876 21 P HA -0.215 nan 4.420 nan 0.000 0.217 21 P C 1.083 178.442 177.300 0.099 0.000 1.151 21 P CA 1.763 64.900 63.100 0.061 0.000 0.849 21 P CB 0.074 31.788 31.700 0.023 0.000 0.787 22 E N 0.381 120.620 120.200 0.065 0.000 2.085 22 E HA -0.174 4.187 4.350 0.019 0.000 0.194 22 E C 2.186 178.867 176.600 0.134 0.000 0.994 22 E CA 1.291 57.744 56.400 0.089 0.000 0.801 22 E CB -0.752 28.973 29.700 0.042 0.000 0.743 22 E HN 0.360 nan 8.360 nan 0.000 0.453 23 K N 0.197 120.646 120.400 0.083 0.000 2.031 23 K HA -0.094 4.238 4.320 0.019 0.000 0.205 23 K C 2.075 178.686 176.600 0.018 0.000 1.049 23 K CA 0.789 57.098 56.287 0.037 0.000 0.939 23 K CB -0.170 32.327 32.500 -0.005 0.000 0.717 23 K HN 0.111 nan 8.250 nan 0.000 0.438 24 L N 1.333 122.571 121.223 0.025 0.000 2.012 24 L HA -0.207 4.144 4.340 0.019 0.000 0.210 24 L C 2.094 178.966 176.870 0.004 0.000 1.073 24 L CA 1.815 56.636 54.840 -0.032 0.000 0.748 24 L CB -0.855 41.189 42.059 -0.026 0.000 0.891 24 L HN 0.462 nan 8.230 nan 0.000 0.431 25 W N 0.896 122.150 121.300 -0.076 0.000 2.325 25 W HA -0.297 4.372 4.660 0.015 0.000 0.299 25 W C 2.610 179.105 176.519 -0.040 0.000 1.215 25 W CA 2.140 59.452 57.345 -0.054 0.000 1.244 25 W CB -0.206 29.244 29.460 -0.018 0.000 1.140 25 W HN 0.292 nan 8.180 nan 0.000 0.523 26 R N 0.621 121.165 120.500 0.073 0.000 2.092 26 R HA -0.110 4.241 4.340 0.019 0.000 0.231 26 R C 2.375 178.627 176.300 -0.080 0.000 1.119 26 R CA 1.706 57.801 56.100 -0.008 0.000 0.970 26 R CB -0.605 29.727 30.300 0.053 0.000 0.864 26 R HN 0.070 nan 8.270 nan 0.000 0.440 27 A N 0.339 123.115 122.820 -0.074 0.000 2.119 27 A HA 0.008 4.340 4.320 0.019 0.000 0.217 27 A C 1.846 179.450 177.584 0.032 0.000 1.153 27 A CA 0.710 52.736 52.037 -0.018 0.000 0.692 27 A CB -0.088 18.860 19.000 -0.086 0.000 0.799 27 A HN 0.331 nan 8.150 nan 0.000 0.458 28 L N -0.740 120.361 121.223 -0.203 0.000 2.554 28 L HA 0.040 4.392 4.340 0.019 0.000 0.225 28 L C 2.083 178.624 176.870 -0.549 0.000 1.104 28 L CA 1.232 55.881 54.840 -0.318 0.000 0.866 28 L CB 0.077 41.786 42.059 -0.583 0.000 1.047 28 L HN 0.538 nan 8.230 nan 0.000 0.468 29 T N -5.604 108.650 114.554 -0.499 0.000 2.975 29 T HA 0.158 4.520 4.350 0.019 0.000 0.257 29 T C 0.806 175.451 174.700 -0.091 0.000 1.003 29 T CA -0.334 61.536 62.100 -0.382 0.000 0.932 29 T CB 0.350 68.945 68.868 -0.454 0.000 1.087 29 T HN -0.076 nan 8.240 nan 0.000 0.512 30 Q N 2.017 121.743 119.800 -0.123 0.000 2.303 30 Q HA 0.325 4.676 4.340 0.019 0.000 0.257 30 Q C -2.083 173.854 176.000 -0.104 0.000 0.941 30 Q CA -2.388 53.360 55.803 -0.092 0.000 0.931 30 Q CB 1.874 30.567 28.738 -0.074 0.000 1.215 30 Q HN 0.123 nan 8.270 nan 0.000 0.437 31 P HA -0.202 nan 4.420 nan 0.000 0.216 31 P C 0.714 178.007 177.300 -0.012 0.000 1.157 31 P CA 1.680 64.721 63.100 -0.099 0.000 0.880 31 P CB 0.139 31.765 31.700 -0.124 0.000 0.791 32 H N -1.568 117.469 119.070 -0.055 0.000 2.423 32 H HA -0.014 4.554 4.556 0.020 0.000 0.297 32 H C 1.903 177.207 175.328 -0.040 0.000 1.075 32 H CA 0.448 56.467 56.048 -0.047 0.000 1.342 32 H CB -0.411 29.335 29.762 -0.027 0.000 1.395 32 H HN 0.110 nan 8.280 nan 0.000 0.530 33 L N 0.109 121.383 121.223 0.085 0.000 2.162 33 L HA -0.067 4.284 4.340 0.019 0.000 0.205 33 L C 2.247 179.156 176.870 0.065 0.000 1.086 33 L CA 0.532 55.431 54.840 0.099 0.000 0.778 33 L CB -0.158 41.962 42.059 0.102 0.000 0.928 33 L HN 0.276 nan 8.230 nan 0.000 0.446 34 I N 0.296 120.817 120.570 -0.082 0.000 2.208 34 I HA -0.317 3.865 4.170 0.019 0.000 0.245 34 I C 2.598 178.336 176.117 -0.631 0.000 1.097 34 I CA 1.456 62.494 61.300 -0.436 0.000 1.363 34 I CB -0.230 37.529 38.000 -0.403 0.000 1.051 34 I HN 0.359 nan 8.210 nan 0.000 0.413 35 E N 1.049 121.067 120.200 -0.303 0.000 2.209 35 E HA -0.248 4.113 4.350 0.019 0.000 0.196 35 E C 1.919 178.409 176.600 -0.184 0.000 0.993 35 E CA 1.176 57.434 56.400 -0.238 0.000 0.819 35 E CB 0.102 29.735 29.700 -0.111 0.000 0.745 35 E HN 0.529 nan 8.360 nan 0.000 0.477 36 E N -0.242 119.899 120.200 -0.099 0.000 2.107 36 E HA -0.139 4.222 4.350 0.019 0.000 0.191 36 E C 1.877 178.545 176.600 0.114 0.000 0.982 36 E CA 1.242 57.661 56.400 0.031 0.000 0.809 36 E CB -0.171 29.597 29.700 0.113 0.000 0.756 36 E HN 0.623 nan 8.360 nan 0.000 0.459 37 W N 0.358 121.688 121.300 0.051 0.000 2.907 37 W HA 0.334 5.004 4.660 0.017 0.000 0.271 37 W C 0.657 177.247 176.519 0.117 0.000 1.253 37 W CA -0.388 57.026 57.345 0.115 0.000 1.501 37 W CB -0.219 29.325 29.460 0.140 0.000 1.047 37 W HN -0.075 nan 8.180 nan 0.000 0.610 41 N N 1.432 120.079 118.700 -0.088 0.000 3.127 41 N HA 0.256 5.007 4.740 0.019 0.000 0.239 41 N C -1.617 173.895 175.510 0.005 0.000 1.407 41 N CA -0.589 52.440 53.050 -0.035 0.000 0.891 41 N CB 1.454 39.902 38.487 -0.065 0.000 1.447 41 N HN 0.469 nan 8.380 nan 0.000 0.507 42 D N -0.128 120.313 120.400 0.069 0.000 2.891 42 D HA 0.163 4.815 4.640 0.019 0.000 0.312 42 D C -0.433 175.877 176.300 0.016 0.000 1.354 42 D CA -0.360 53.674 54.000 0.056 0.000 0.838 42 D CB -0.621 40.232 40.800 0.088 0.000 1.117 42 D HN 0.342 nan 8.370 nan 0.000 0.473 43 F N 1.832 121.543 119.950 -0.399 0.000 2.506 43 F HA 0.324 4.861 4.527 0.018 0.000 0.351 43 F C 0.001 175.455 175.800 -0.577 0.000 1.136 43 F CA 0.221 57.710 58.000 -0.853 0.000 1.298 43 F CB 0.659 39.078 39.000 -0.968 0.000 1.145 43 F HN -0.217 nan 8.300 nan 0.000 0.593 44 K N 6.090 125.446 120.400 -1.739 0.000 2.513 44 K HA 0.269 4.601 4.320 0.019 0.000 0.251 44 K C -2.554 173.131 176.600 -1.526 0.000 0.939 44 K CA -1.795 53.668 56.287 -1.374 0.000 0.793 44 K CB 2.090 33.753 32.500 -1.395 0.000 1.241 44 K HN 0.246 nan 8.250 nan 0.000 0.431 45 P HA 0.012 nan 4.420 nan 0.000 0.246 45 P C -1.369 175.838 177.300 -0.155 0.000 1.675 45 P CA 0.242 63.173 63.100 -0.280 0.000 0.908 45 P CB 0.111 31.842 31.700 0.052 0.000 1.890 46 A N 0.311 122.983 122.820 -0.247 0.000 2.381 46 A HA 0.430 4.761 4.320 0.019 0.000 0.299 46 A C -0.258 177.342 177.584 0.027 0.000 1.049 46 A CA -0.641 51.350 52.037 -0.078 0.000 0.715 46 A CB 1.207 20.136 19.000 -0.119 0.000 1.222 46 A HN -0.026 nan 8.150 nan 0.000 0.428 47 V N 2.109 122.073 119.914 0.083 0.000 2.694 47 V HA 0.370 4.501 4.120 0.019 0.000 0.306 47 V C 1.695 177.856 176.094 0.112 0.000 1.054 47 V CA 2.045 64.417 62.300 0.120 0.000 1.161 47 V CB 0.500 32.389 31.823 0.109 0.000 0.916 47 V HN 2.177 nan 8.190 nan 0.000 0.490 48 G N 2.322 111.200 108.800 0.130 0.000 2.225 48 G HA2 -0.266 3.706 3.960 0.019 0.000 0.254 48 G HA3 -0.266 3.706 3.960 0.019 0.000 0.254 48 G C 0.394 175.362 174.900 0.113 0.000 0.988 48 G CA 0.354 45.517 45.100 0.104 0.000 0.625 48 G HN 1.024 nan 8.290 nan 0.000 0.527 49 H N 1.788 120.881 119.070 0.039 0.000 2.886 49 H HA 0.428 4.994 4.556 0.017 0.000 0.329 49 H C 0.315 175.720 175.328 0.129 0.000 1.044 49 H CA 0.207 56.272 56.048 0.028 0.000 1.456 49 H CB 0.337 30.049 29.762 -0.083 0.000 1.464 49 H HN 0.371 nan 8.280 nan 0.000 0.573 50 R N 5.482 125.724 120.500 -0.431 0.000 2.393 50 R HA 0.330 4.682 4.340 0.019 0.000 0.310 50 R C -0.776 175.304 176.300 -0.367 0.000 0.968 50 R CA -0.516 55.407 56.100 -0.294 0.000 0.867 50 R CB 1.036 31.213 30.300 -0.205 0.000 1.124 50 R HN 0.478 nan 8.270 nan 0.000 0.450 51 F N -0.813 118.941 119.950 -0.326 0.000 2.869 51 F HA 0.582 5.119 4.527 0.016 0.000 0.325 51 F C -1.271 174.436 175.800 -0.155 0.000 1.184 51 F CA -1.346 56.522 58.000 -0.221 0.000 0.951 51 F CB 1.588 40.532 39.000 -0.093 0.000 1.421 51 F HN 0.268 nan 8.300 nan 0.000 0.501 52 N N -0.220 118.485 118.700 0.009 0.000 2.262 52 N HA 0.730 5.481 4.740 0.019 0.000 0.295 52 N C -1.833 173.655 175.510 -0.037 0.000 1.161 52 N CA -0.713 52.250 53.050 -0.144 0.000 0.767 52 N CB 2.891 41.299 38.487 -0.131 0.000 1.499 52 N HN 0.551 nan 8.380 nan 0.000 0.476 53 I N 1.106 121.557 120.570 -0.198 0.000 2.466 53 I HA 0.465 4.647 4.170 0.019 0.000 0.289 53 I C -0.686 175.258 176.117 -0.287 0.000 1.026 53 I CA -0.538 60.626 61.300 -0.228 0.000 1.078 53 I CB 1.644 39.427 38.000 -0.362 0.000 1.249 53 I HN 0.571 nan 8.210 nan 0.000 0.429 54 S N 4.257 119.799 115.700 -0.264 0.000 2.564 54 S HA 0.903 5.385 4.470 0.019 0.000 0.274 54 S C -0.652 173.744 174.600 -0.339 0.000 1.124 54 S CA -0.790 57.223 58.200 -0.312 0.000 0.869 54 S CB 2.168 65.212 63.200 -0.260 0.000 1.105 54 S HN 0.712 nan 8.310 nan 0.000 0.472 55 A N 0.884 123.400 122.820 -0.506 0.000 2.256 55 A HA 0.654 4.985 4.320 0.019 0.000 0.318 55 A C 0.368 177.659 177.584 -0.490 0.000 1.103 55 A CA -0.600 51.111 52.037 -0.545 0.000 0.860 55 A CB 0.102 18.524 19.000 -0.964 0.000 1.182 55 A HN 0.838 nan 8.150 nan 0.000 0.501 56 D N 0.149 120.386 120.400 -0.272 0.000 2.219 56 D HA -0.107 4.545 4.640 0.019 0.000 0.205 56 D C 1.472 177.732 176.300 -0.065 0.000 0.970 56 D CA 1.423 55.353 54.000 -0.115 0.000 0.851 56 D CB -0.052 40.756 40.800 0.013 0.000 0.943 56 D HN 0.809 nan 8.370 nan 0.000 0.488 57 W N -0.478 120.807 121.300 -0.025 0.000 3.256 57 W HA 0.391 5.063 4.660 0.019 0.000 0.269 57 W C 0.783 177.284 176.519 -0.029 0.000 1.310 57 W CA 0.537 57.868 57.345 -0.024 0.000 1.673 57 W CB -0.251 29.197 29.460 -0.020 0.000 1.115 57 W HN 0.089 nan 8.180 nan 0.000 0.686 58 G N 0.321 108.896 108.800 -0.376 0.000 2.428 58 G HA2 -0.184 3.787 3.960 0.019 0.000 0.199 58 G HA3 -0.184 3.787 3.960 0.019 0.000 0.199 58 G C 0.733 175.324 174.900 -0.514 0.000 1.005 58 G CA -0.427 44.500 45.100 -0.287 0.000 0.671 58 G HN 0.565 nan 8.290 nan 0.000 0.485 59 G N -0.155 107.923 108.800 -1.204 0.000 2.414 59 G HA2 0.546 4.517 3.960 0.019 0.000 0.236 59 G HA3 0.546 4.517 3.960 0.019 0.000 0.236 59 G C -0.289 174.270 174.900 -0.568 0.000 1.293 59 G CA 0.889 45.419 45.100 -0.950 0.000 0.869 59 G HN 1.387 nan 8.290 nan 0.000 0.556 60 V N 3.571 123.287 119.914 -0.330 0.000 2.932 60 V HA 0.668 4.799 4.120 0.019 0.000 0.307 60 V C -0.763 175.188 176.094 -0.238 0.000 1.147 60 V CA -0.899 61.235 62.300 -0.277 0.000 0.951 60 V CB 1.977 33.668 31.823 -0.220 0.000 1.031 60 V HN 0.678 nan 8.190 nan 0.000 0.426 61 L N 4.399 125.441 121.223 -0.302 0.000 2.342 61 L HA 0.696 5.048 4.340 0.019 0.000 0.271 61 L C -1.030 175.645 176.870 -0.325 0.000 1.008 61 L CA -0.758 53.874 54.840 -0.346 0.000 0.818 61 L CB 2.152 43.845 42.059 -0.610 0.000 1.296 61 L HN 0.550 nan 8.230 nan 0.000 0.427 62 D N 1.450 121.686 120.400 -0.273 0.000 2.303 62 D HA 0.468 5.119 4.640 0.019 0.000 0.236 62 D C -0.895 175.211 176.300 -0.323 0.000 1.068 62 D CA -0.106 53.730 54.000 -0.272 0.000 0.830 62 D CB 1.847 42.548 40.800 -0.165 0.000 1.109 62 D HN 0.379 nan 8.370 nan 0.000 0.496 63 C N 1.102 120.074 119.300 -0.548 0.000 3.044 63 C HA 0.743 5.214 4.460 0.019 0.000 0.315 63 C C -0.182 174.473 174.990 -0.559 0.000 1.320 63 C CA -0.789 57.859 59.018 -0.617 0.000 1.582 63 C CB 2.318 29.361 27.740 -1.162 0.000 2.039 63 C HN 0.705 nan 8.230 nan 0.000 0.466 64 E N 0.129 120.221 120.200 -0.180 0.000 2.343 64 E HA 0.462 4.823 4.350 0.019 0.000 0.286 64 E C -1.643 175.163 176.600 0.344 0.000 0.915 64 E CA -0.319 56.121 56.400 0.068 0.000 0.784 64 E CB 1.509 31.232 29.700 0.039 0.000 1.251 64 E HN 0.486 nan 8.360 nan 0.000 0.407 65 V N 6.355 126.545 119.914 0.460 0.000 2.529 65 V HA 0.000 4.132 4.120 0.019 0.000 0.292 65 V C 1.225 177.515 176.094 0.326 0.000 1.028 65 V CA 0.543 63.133 62.300 0.482 0.000 1.074 65 V CB 0.547 32.571 31.823 0.335 0.000 0.958 65 V HN 0.789 nan 8.190 nan 0.000 0.481 66 L N 3.798 125.221 121.223 0.333 0.000 2.286 66 L HA 0.482 4.833 4.340 0.019 0.000 0.203 66 L C 0.961 177.950 176.870 0.198 0.000 1.068 66 L CA 0.871 55.845 54.840 0.222 0.000 0.811 66 L CB 0.041 42.213 42.059 0.189 0.000 0.989 66 L HN 0.735 nan 8.230 nan 0.000 0.467 67 A N -0.231 122.732 122.820 0.238 0.000 2.515 67 A HA 0.706 5.037 4.320 0.019 0.000 0.298 67 A C -1.332 176.423 177.584 0.284 0.000 1.059 67 A CA -0.337 51.828 52.037 0.214 0.000 0.698 67 A CB 2.071 21.174 19.000 0.172 0.000 1.289 67 A HN -0.160 nan 8.150 nan 0.000 0.404 68 V N 1.728 121.800 119.914 0.262 0.000 2.532 68 V HA 0.484 4.616 4.120 0.019 0.000 0.294 68 V C -0.547 175.703 176.094 0.260 0.000 1.036 68 V CA -0.264 62.248 62.300 0.355 0.000 0.876 68 V CB 1.483 33.502 31.823 0.328 0.000 1.012 68 V HN 0.955 nan 8.190 nan 0.000 0.432 69 E N 6.366 126.715 120.200 0.249 0.000 2.402 69 E HA 0.427 4.788 4.350 0.019 0.000 0.244 69 E C -2.798 173.617 176.600 -0.308 0.000 0.945 69 E CA -2.151 54.261 56.400 0.020 0.000 0.774 69 E CB 2.118 31.834 29.700 0.027 0.000 1.296 69 E HN 0.386 nan 8.360 nan 0.000 0.414 70 P HA -0.160 nan 4.420 nan 0.000 0.258 70 P C -0.605 175.950 177.300 -1.241 0.000 1.136 70 P CA 1.190 63.629 63.100 -1.102 0.000 0.761 70 P CB 0.042 31.450 31.700 -0.487 0.000 0.724 71 N N 0.316 117.774 118.700 -2.070 0.000 2.809 71 N HA -0.293 4.458 4.740 0.019 0.000 0.244 71 N C 0.749 176.062 175.510 -0.329 0.000 1.018 71 N CA 1.314 53.887 53.050 -0.795 0.000 0.917 71 N CB -0.694 37.530 38.487 -0.439 0.000 1.130 71 N HN 0.521 nan 8.380 nan 0.000 0.591 72 K N -1.052 119.136 120.400 -0.353 0.000 2.354 72 K HA 0.193 4.524 4.320 0.019 0.000 0.210 72 K C 0.025 176.703 176.600 0.130 0.000 1.184 72 K CA 0.860 57.113 56.287 -0.057 0.000 0.880 72 K CB 0.758 33.211 32.500 -0.079 0.000 1.328 72 K HN -0.038 nan 8.250 nan 0.000 0.466 73 T N 1.249 115.926 114.554 0.205 0.000 2.912 73 T HA 0.524 4.885 4.350 0.019 0.000 0.299 73 T C -1.887 173.122 174.700 0.514 0.000 1.052 73 T CA -0.609 61.682 62.100 0.317 0.000 0.996 73 T CB 2.138 71.116 68.868 0.183 0.000 1.070 73 T HN -0.025 nan 8.240 nan 0.000 0.465 74 L N 2.131 123.632 121.223 0.463 0.000 2.505 74 L HA 0.842 5.193 4.340 0.019 0.000 0.266 74 L C -1.063 176.023 176.870 0.359 0.000 0.954 74 L CA -0.091 55.027 54.840 0.463 0.000 0.852 74 L CB 2.087 44.361 42.059 0.360 0.000 1.282 74 L HN 0.657 nan 8.230 nan 0.000 0.403 75 S N 3.764 119.666 115.700 0.338 0.000 2.540 75 S HA 0.922 5.403 4.470 0.019 0.000 0.275 75 S C -1.705 173.115 174.600 0.366 0.000 1.123 75 S CA -0.296 58.010 58.200 0.176 0.000 0.907 75 S CB 1.034 64.307 63.200 0.122 0.000 1.081 75 S HN 0.734 nan 8.310 nan 0.000 0.476 76 Y N -0.749 119.743 120.300 0.321 0.000 2.641 76 Y HA 0.616 5.176 4.550 0.016 0.000 0.333 76 Y C -0.037 176.032 175.900 0.282 0.000 1.174 76 Y CA -1.112 57.202 58.100 0.358 0.000 1.057 76 Y CB 0.200 39.019 38.460 0.599 0.000 1.322 76 Y HN 0.614 nan 8.280 nan 0.000 0.457 77 T N -1.527 113.282 114.554 0.425 0.000 2.813 77 T HA 0.185 4.546 4.350 0.019 0.000 0.297 77 T C -0.909 174.051 174.700 0.433 0.000 1.036 77 T CA -0.199 62.075 62.100 0.289 0.000 1.044 77 T CB 1.273 70.226 68.868 0.142 0.000 0.993 77 T HN 0.934 nan 8.240 nan 0.000 0.535 78 W N 2.650 124.003 121.300 0.089 0.000 2.362 78 W HA 0.320 4.990 4.660 0.016 0.000 0.286 78 W C -1.769 174.768 176.519 0.031 0.000 1.036 78 W CA -0.782 56.622 57.345 0.099 0.000 1.236 78 W CB 0.570 30.127 29.460 0.161 0.000 1.142 78 W HN 0.747 nan 8.180 nan 0.000 0.317 79 N N 4.415 123.174 118.700 0.097 0.000 2.292 79 N HA 0.540 5.292 4.740 0.019 0.000 0.303 79 N C -1.609 173.913 175.510 0.020 0.000 1.140 79 N CA -0.679 52.419 53.050 0.080 0.000 0.788 79 N CB 2.676 41.187 38.487 0.040 0.000 1.361 79 N HN 0.313 nan 8.380 nan 0.000 0.489 80 L N 1.272 122.542 121.223 0.079 0.000 2.482 80 L HA 0.560 4.911 4.340 0.019 0.000 0.269 80 L C -0.943 175.996 176.870 0.114 0.000 0.967 80 L CA -0.512 54.374 54.840 0.077 0.000 0.851 80 L CB 1.030 43.166 42.059 0.128 0.000 1.242 80 L HN 0.637 nan 8.230 nan 0.000 0.404 81 A N 4.873 127.742 122.820 0.081 0.000 2.320 81 A HA 0.602 4.933 4.320 0.019 0.000 0.287 81 A C -0.810 176.866 177.584 0.153 0.000 1.181 81 A CA -0.131 51.962 52.037 0.093 0.000 0.831 81 A CB 0.182 19.202 19.000 0.033 0.000 1.102 81 A HN 0.848 nan 8.150 nan 0.000 0.513 82 H N 1.623 120.738 119.070 0.075 0.000 3.085 82 H HA 0.194 4.761 4.556 0.018 0.000 0.356 82 H C 0.034 175.419 175.328 0.096 0.000 1.178 82 H CA -0.361 55.740 56.048 0.088 0.000 1.214 82 H CB 1.743 31.592 29.762 0.145 0.000 1.881 82 H HN 0.676 nan 8.280 nan 0.000 0.538 83 Q N 0.890 120.653 119.800 -0.061 0.000 2.181 83 Q HA -0.080 4.271 4.340 0.019 0.000 0.205 83 Q C 0.166 176.309 176.000 0.239 0.000 0.980 83 Q CA 1.229 57.069 55.803 0.063 0.000 0.862 83 Q CB 0.075 28.794 28.738 -0.032 0.000 0.905 83 Q HN 0.406 nan 8.270 nan 0.000 0.429 84 D N -0.001 120.731 120.400 0.553 0.000 2.325 84 D HA 0.009 4.660 4.640 0.019 0.000 0.251 84 D C -1.675 174.782 176.300 0.261 0.000 1.196 84 D CA -1.978 52.258 54.000 0.392 0.000 0.866 84 D CB 1.222 42.312 40.800 0.484 0.000 1.101 84 D HN 0.014 nan 8.370 nan 0.000 0.476 85 P HA -0.162 nan 4.420 nan 0.000 0.219 85 P C 0.965 178.289 177.300 0.041 0.000 1.146 85 P CA 0.818 63.971 63.100 0.089 0.000 0.808 85 P CB 0.250 31.983 31.700 0.055 0.000 0.779 86 A N -1.241 121.550 122.820 -0.049 0.000 2.015 86 A HA -0.076 4.255 4.320 0.019 0.000 0.219 86 A C 1.691 179.105 177.584 -0.284 0.000 1.163 86 A CA 1.092 52.998 52.037 -0.217 0.000 0.646 86 A CB -1.280 17.478 19.000 -0.403 0.000 0.806 86 A HN 0.112 nan 8.150 nan 0.000 0.448 87 F N -0.686 119.263 119.950 -0.002 0.000 2.717 87 F HA 0.189 4.727 4.527 0.018 0.000 0.295 87 F C 0.431 176.270 175.800 0.065 0.000 1.117 87 F CA -0.688 57.288 58.000 -0.041 0.000 1.361 87 F CB 0.120 38.905 39.000 -0.359 0.000 1.112 87 F HN 0.079 nan 8.300 nan 0.000 0.594 88 D N 1.897 122.456 120.400 0.264 0.000 2.441 88 D HA 0.108 4.759 4.640 0.019 0.000 0.243 88 D C -0.520 175.882 176.300 0.170 0.000 1.257 88 D CA 0.172 54.305 54.000 0.220 0.000 1.027 88 D CB -0.051 40.856 40.800 0.178 0.000 1.084 88 D HN -0.055 nan 8.370 nan 0.000 0.514 89 L N 3.775 125.109 121.223 0.186 0.000 2.312 89 L HA 0.508 4.859 4.340 0.019 0.000 0.281 89 L C -0.529 176.410 176.870 0.115 0.000 1.070 89 L CA -0.132 54.807 54.840 0.165 0.000 0.805 89 L CB 0.866 43.069 42.059 0.239 0.000 1.174 89 L HN 0.240 nan 8.230 nan 0.000 0.434 90 R N 3.066 123.601 120.500 0.058 0.000 2.507 90 R HA 0.589 4.940 4.340 0.019 0.000 0.298 90 R C -1.197 175.079 176.300 -0.039 0.000 1.087 90 R CA -0.209 55.912 56.100 0.035 0.000 0.917 90 R CB 1.565 31.885 30.300 0.033 0.000 1.173 90 R HN 0.876 nan 8.270 nan 0.000 0.472 91 S N 0.178 115.865 115.700 -0.022 0.000 2.685 91 S HA 0.699 5.180 4.470 0.019 0.000 0.282 91 S C -0.952 173.635 174.600 -0.021 0.000 1.159 91 S CA -0.794 57.324 58.200 -0.137 0.000 0.833 91 S CB 2.100 65.056 63.200 -0.406 0.000 1.151 91 S HN 0.120 nan 8.310 nan 0.000 0.485 92 V N 1.228 121.086 119.914 -0.093 0.000 2.540 92 V HA 0.588 4.720 4.120 0.019 0.000 0.302 92 V C -0.851 175.140 176.094 -0.171 0.000 1.035 92 V CA -0.641 61.628 62.300 -0.051 0.000 0.873 92 V CB 1.703 33.501 31.823 -0.042 0.000 0.992 92 V HN 0.814 nan 8.190 nan 0.000 0.428 93 V N 3.915 123.702 119.914 -0.211 0.000 2.398 93 V HA 0.586 4.718 4.120 0.019 0.000 0.286 93 V C 0.093 175.842 176.094 -0.575 0.000 1.026 93 V CA -0.090 61.914 62.300 -0.493 0.000 0.868 93 V CB 1.989 33.502 31.823 -0.516 0.000 0.982 93 V HN 0.978 nan 8.190 nan 0.000 0.443 94 T N 5.742 119.924 114.554 -0.621 0.000 2.881 94 T HA 0.591 4.952 4.350 0.019 0.000 0.291 94 T C -0.832 173.558 174.700 -0.518 0.000 0.990 94 T CA -0.195 61.652 62.100 -0.422 0.000 0.976 94 T CB 0.737 69.491 68.868 -0.190 0.000 0.970 94 T HN 0.252 nan 8.240 nan 0.000 0.438 95 F N 1.917 121.818 119.950 -0.083 0.000 2.415 95 F HA 0.503 5.040 4.527 0.017 0.000 0.348 95 F C 1.016 176.833 175.800 0.028 0.000 1.119 95 F CA -0.659 57.315 58.000 -0.044 0.000 1.069 95 F CB 1.560 40.554 39.000 -0.011 0.000 1.124 95 F HN 0.314 nan 8.300 nan 0.000 0.472 96 T N 5.247 119.899 114.554 0.164 0.000 2.815 96 T HA 0.534 4.895 4.350 0.019 0.000 0.289 96 T C -0.671 174.111 174.700 0.136 0.000 1.000 96 T CA -0.500 61.682 62.100 0.137 0.000 0.958 96 T CB 0.621 69.538 68.868 0.081 0.000 0.944 96 T HN 0.143 nan 8.240 nan 0.000 0.442 97 L N 3.656 124.966 121.223 0.145 0.000 2.272 97 L HA 0.487 4.839 4.340 0.019 0.000 0.289 97 L C 0.537 177.458 176.870 0.086 0.000 1.032 97 L CA -0.088 54.820 54.840 0.113 0.000 0.810 97 L CB 1.344 43.485 42.059 0.136 0.000 1.205 97 L HN 0.576 nan 8.230 nan 0.000 0.422 98 T N 4.521 119.133 114.554 0.097 0.000 2.864 98 T HA 0.405 4.766 4.350 0.019 0.000 0.310 98 T C -2.526 172.205 174.700 0.053 0.000 1.040 98 T CA -1.329 60.809 62.100 0.064 0.000 0.977 98 T CB 1.371 70.269 68.868 0.050 0.000 0.976 98 T HN 0.204 nan 8.240 nan 0.000 0.459 99 P HA 0.197 nan 4.420 nan 0.000 0.266 99 P C -0.016 177.290 177.300 0.011 0.000 1.195 99 P CA 0.011 63.120 63.100 0.015 0.000 0.768 99 P CB 0.471 32.171 31.700 -0.001 0.000 0.838 100 T N -0.381 114.180 114.554 0.012 0.000 2.865 100 T HA 0.493 4.854 4.350 0.019 0.000 0.294 100 T C -2.193 172.505 174.700 -0.003 0.000 1.119 100 T CA -2.034 60.069 62.100 0.004 0.000 1.007 100 T CB 1.017 69.894 68.868 0.015 0.000 1.225 100 T HN -0.012 nan 8.240 nan 0.000 0.515 101 P HA -0.054 nan 4.420 nan 0.000 0.215 101 P C 1.526 178.817 177.300 -0.014 0.000 1.153 101 P CA 1.661 64.754 63.100 -0.010 0.000 0.853 101 P CB -0.098 31.595 31.700 -0.011 0.000 0.788 102 T N -5.776 108.767 114.554 -0.018 0.000 3.086 102 T HA 0.494 4.855 4.350 0.019 0.000 0.250 102 T C 0.972 175.646 174.700 -0.044 0.000 1.074 102 T CA 0.558 62.639 62.100 -0.032 0.000 0.988 102 T CB 0.244 69.090 68.868 -0.037 0.000 0.988 102 T HN 0.223 nan 8.240 nan 0.000 0.530 103 G N 0.415 109.201 108.800 -0.023 0.000 2.492 103 G HA2 0.408 4.380 3.960 0.019 0.000 0.065 103 G HA3 0.408 4.380 3.960 0.019 0.000 0.065 103 G C -1.247 173.658 174.900 0.008 0.000 0.956 103 G CA -0.024 45.065 45.100 -0.017 0.000 1.223 103 G HN 0.463 nan 8.290 nan 0.000 0.511 104 T N 0.642 115.202 114.554 0.010 0.000 2.993 104 T HA 0.538 4.900 4.350 0.019 0.000 0.312 104 T C -1.557 173.158 174.700 0.025 0.000 1.115 104 T CA -0.528 61.588 62.100 0.027 0.000 1.027 104 T CB 1.858 70.739 68.868 0.023 0.000 1.116 104 T HN 0.719 nan 8.240 nan 0.000 0.464 105 H N 2.833 121.880 119.070 -0.038 0.000 2.517 105 H HA 0.603 5.170 4.556 0.018 0.000 0.317 105 H C -1.424 173.867 175.328 -0.063 0.000 1.080 105 H CA -0.657 55.359 56.048 -0.052 0.000 1.301 105 H CB 1.088 30.827 29.762 -0.038 0.000 1.425 105 H HN 0.407 nan 8.280 nan 0.000 0.471 106 L N 6.036 126.971 121.223 -0.479 0.000 2.313 106 L HA 0.440 4.792 4.340 0.019 0.000 0.283 106 L C -0.333 176.299 176.870 -0.398 0.000 1.013 106 L CA -0.437 54.200 54.840 -0.338 0.000 0.816 106 L CB 1.212 43.028 42.059 -0.405 0.000 1.236 106 L HN 0.727 nan 8.230 nan 0.000 0.419 110 Q N 3.180 122.808 119.800 -0.286 0.000 2.339 110 Q HA 0.535 4.886 4.340 0.019 0.000 0.268 110 Q C -1.534 174.419 176.000 -0.078 0.000 1.027 110 Q CA -0.443 55.215 55.803 -0.242 0.000 0.759 110 Q CB 1.448 30.066 28.738 -0.201 0.000 1.244 110 Q HN 0.512 nan 8.270 nan 0.000 0.464 111 S N 1.460 117.071 115.700 -0.148 0.000 2.638 111 S HA 0.925 5.406 4.470 0.019 0.000 0.302 111 S C 0.514 174.989 174.600 -0.209 0.000 1.096 111 S CA -0.164 57.988 58.200 -0.079 0.000 0.953 111 S CB 1.899 65.085 63.200 -0.022 0.000 1.107 111 S HN 1.048 nan 8.310 nan 0.000 0.503 112 G N -0.364 108.360 108.800 -0.127 0.000 2.227 112 G HA2 -0.107 3.865 3.960 0.019 0.000 0.168 112 G HA3 -0.107 3.865 3.960 0.019 0.000 0.168 112 G C -0.367 174.463 174.900 -0.118 0.000 1.006 112 G CA -0.827 44.190 45.100 -0.138 0.000 0.684 112 G HN 0.542 nan 8.290 nan 0.000 0.489 113 F N 2.368 122.376 119.950 0.097 0.000 2.504 113 F HA 0.561 5.100 4.527 0.021 0.000 0.369 113 F C 1.421 177.257 175.800 0.061 0.000 1.082 113 F CA -0.038 58.032 58.000 0.116 0.000 1.216 113 F CB 0.583 39.721 39.000 0.230 0.000 1.108 113 F HN -0.032 nan 8.300 nan 0.000 0.554 114 R N 4.883 125.516 120.500 0.222 0.000 2.532 114 R HA 0.225 4.577 4.340 0.019 0.000 0.272 114 R C -1.394 174.944 176.300 0.063 0.000 1.032 114 R CA -1.562 54.602 56.100 0.107 0.000 1.089 114 R CB 0.543 30.888 30.300 0.074 0.000 1.098 114 R HN 0.333 nan 8.270 nan 0.000 0.526 115 P HA -0.157 nan 4.420 nan 0.000 0.225 115 P C 0.187 177.463 177.300 -0.040 0.000 1.148 115 P CA 1.265 64.340 63.100 -0.041 0.000 0.779 115 P CB 0.292 31.967 31.700 -0.042 0.000 0.780 116 D N -0.286 120.104 120.400 -0.017 0.000 2.328 116 D HA 0.000 4.651 4.640 0.019 0.000 0.221 116 D C 0.525 176.796 176.300 -0.049 0.000 1.072 116 D CA 0.338 54.316 54.000 -0.035 0.000 0.850 116 D CB -0.073 40.712 40.800 -0.025 0.000 0.922 116 D HN 0.217 nan 8.370 nan 0.000 0.516 117 Q N -0.085 119.710 119.800 -0.007 0.000 2.462 117 Q HA 0.187 4.539 4.340 0.019 0.000 0.395 117 Q C 1.247 177.264 176.000 0.027 0.000 0.911 117 Q CA -0.346 55.467 55.803 0.017 0.000 1.112 117 Q CB 0.912 29.738 28.738 0.147 0.000 1.350 117 Q HN 0.198 nan 8.270 nan 0.000 0.407 118 R N -0.124 120.354 120.500 -0.036 0.000 2.120 118 R HA -0.056 4.295 4.340 0.019 0.000 0.234 118 R C 1.937 178.239 176.300 0.003 0.000 1.123 118 R CA 0.700 56.782 56.100 -0.029 0.000 0.975 118 R CB -0.078 30.188 30.300 -0.056 0.000 0.866 118 R HN 0.075 nan 8.270 nan 0.000 0.446 119 R N 1.259 121.745 120.500 -0.024 0.000 2.096 119 R HA -0.032 4.320 4.340 0.019 0.000 0.235 119 R C 2.004 178.332 176.300 0.046 0.000 1.127 119 R CA 1.738 57.840 56.100 0.003 0.000 0.968 119 R CB -0.397 29.893 30.300 -0.016 0.000 0.861 119 R HN 0.408 nan 8.270 nan 0.000 0.440 120 A N -0.223 122.648 122.820 0.084 0.000 1.872 120 A HA -0.184 4.147 4.320 0.019 0.000 0.214 120 A C 2.092 179.604 177.584 -0.119 0.000 1.187 120 A CA 1.117 53.258 52.037 0.172 0.000 0.614 120 A CB -0.876 18.366 19.000 0.404 0.000 0.826 120 A HN 0.510 nan 8.150 nan 0.000 0.442 121 Y N 0.797 120.795 120.300 -0.504 0.000 2.128 121 Y HA -0.108 4.453 4.550 0.018 0.000 0.284 121 Y C 2.453 178.076 175.900 -0.462 0.000 1.154 121 Y CA 1.786 59.324 58.100 -0.935 0.000 1.149 121 Y CB -0.633 37.475 38.460 -0.586 0.000 0.976 121 Y HN 0.238 nan 8.280 nan 0.000 0.505 122 G N -0.845 107.901 108.800 -0.090 0.000 2.408 122 G HA2 -0.189 3.782 3.960 0.019 0.000 0.217 122 G HA3 -0.189 3.782 3.960 0.019 0.000 0.217 122 G C 1.851 176.679 174.900 -0.120 0.000 1.150 122 G CA 0.637 45.687 45.100 -0.083 0.000 0.776 122 G HN 0.608 nan 8.290 nan 0.000 0.542 123 G N 1.080 109.832 108.800 -0.080 0.000 2.422 123 G HA2 0.050 4.021 3.960 0.019 0.000 0.218 123 G HA3 0.050 4.021 3.960 0.019 0.000 0.218 123 G C 2.004 176.862 174.900 -0.071 0.000 1.146 123 G CA 1.501 46.575 45.100 -0.044 0.000 0.769 123 G HN 0.609 nan 8.290 nan 0.000 0.547 124 A N 1.125 123.889 122.820 -0.093 0.000 1.873 124 A HA 0.112 4.444 4.320 0.019 0.000 0.215 124 A C 1.758 179.360 177.584 0.031 0.000 1.186 124 A CA 1.616 53.664 52.037 0.019 0.000 0.616 124 A CB -0.393 18.664 19.000 0.095 0.000 0.823 124 A HN 0.578 nan 8.150 nan 0.000 0.442 128 W N 1.997 123.172 121.300 -0.208 0.000 2.321 128 W HA 0.043 4.715 4.660 0.020 0.000 0.306 128 W C -0.392 175.920 176.519 -0.345 0.000 1.217 128 W CA 2.152 59.352 57.345 -0.242 0.000 1.257 128 W CB -0.934 28.354 29.460 -0.287 0.000 1.145 128 W HN 0.302 nan 8.180 nan 0.000 0.509 129 P HA -0.242 nan 4.420 nan 0.000 0.216 129 P C 1.319 178.661 177.300 0.071 0.000 1.150 129 P CA 1.940 65.103 63.100 0.104 0.000 0.837 129 P CB -0.144 31.595 31.700 0.064 0.000 0.786 130 Q N -1.924 117.829 119.800 -0.079 0.000 2.046 130 Q HA -0.142 4.209 4.340 0.019 0.000 0.200 130 Q C 1.854 177.872 176.000 0.029 0.000 0.975 130 Q CA 1.344 57.088 55.803 -0.099 0.000 0.836 130 Q CB -0.420 28.148 28.738 -0.284 0.000 0.896 130 Q HN 0.125 nan 8.270 nan 0.000 0.428 131 F N -0.575 119.430 119.950 0.092 0.000 2.126 131 F HA -0.216 4.323 4.527 0.020 0.000 0.299 131 F C 1.904 177.940 175.800 0.393 0.000 1.096 131 F CA 0.911 59.069 58.000 0.263 0.000 1.255 131 F CB -0.627 38.527 39.000 0.257 0.000 0.997 131 F HN 0.126 nan 8.300 nan 0.000 0.479 132 F N 0.349 120.559 119.950 0.434 0.000 2.293 132 F HA -0.099 4.439 4.527 0.018 0.000 0.300 132 F C 2.303 178.167 175.800 0.106 0.000 1.086 132 F CA 0.551 58.656 58.000 0.176 0.000 1.375 132 F CB -1.064 38.019 39.000 0.138 0.000 1.045 132 F HN 0.013 nan 8.300 nan 0.000 0.516 133 E N 0.639 121.024 120.200 0.308 0.000 2.047 133 E HA -0.172 4.190 4.350 0.019 0.000 0.191 133 E C 2.101 178.814 176.600 0.189 0.000 0.987 133 E CA 1.022 57.538 56.400 0.193 0.000 0.799 133 E CB -0.264 29.520 29.700 0.139 0.000 0.752 133 E HN 0.408 nan 8.360 nan 0.000 0.449 134 K N 0.491 121.044 120.400 0.254 0.000 2.148 134 K HA -0.103 4.229 4.320 0.019 0.000 0.204 134 K C 2.186 178.942 176.600 0.260 0.000 1.050 134 K CA 0.462 56.910 56.287 0.267 0.000 0.942 134 K CB -0.127 32.585 32.500 0.353 0.000 0.724 134 K HN -0.006 nan 8.250 nan 0.000 0.446 135 L N 1.987 123.349 121.223 0.232 0.000 2.027 135 L HA -0.149 4.202 4.340 0.019 0.000 0.206 135 L C 1.742 178.579 176.870 -0.056 0.000 1.074 135 L CA 1.842 56.636 54.840 -0.076 0.000 0.745 135 L CB -0.263 41.534 42.059 -0.436 0.000 0.898 135 L HN 0.104 nan 8.230 nan 0.000 0.433 136 E N -0.886 119.324 120.200 0.016 0.000 2.150 136 E HA -0.270 4.091 4.350 0.019 0.000 0.193 136 E C 2.060 178.696 176.600 0.060 0.000 0.985 136 E CA 1.111 57.531 56.400 0.033 0.000 0.814 136 E CB -0.153 29.580 29.700 0.054 0.000 0.752 136 E HN 0.675 nan 8.360 nan 0.000 0.466 137 Q N 0.938 120.785 119.800 0.078 0.000 2.050 137 Q HA -0.203 4.149 4.340 0.019 0.000 0.202 137 Q C 2.376 178.413 176.000 0.062 0.000 0.980 137 Q CA 1.136 56.986 55.803 0.079 0.000 0.840 137 Q CB -0.085 28.710 28.738 0.095 0.000 0.898 137 Q HN 0.256 nan 8.270 nan 0.000 0.424 138 L N 0.650 121.913 121.223 0.067 0.000 2.042 138 L HA -0.189 4.162 4.340 0.019 0.000 0.210 138 L C 2.044 178.900 176.870 -0.024 0.000 1.076 138 L CA 1.640 56.510 54.840 0.049 0.000 0.749 138 L CB -0.394 41.724 42.059 0.098 0.000 0.893 138 L HN 0.305 nan 8.230 nan 0.000 0.432 139 L N -0.781 120.390 121.223 -0.086 0.000 2.005 139 L HA -0.168 4.184 4.340 0.019 0.000 0.207 139 L C 2.256 179.008 176.870 -0.195 0.000 1.072 139 L CA 1.299 55.970 54.840 -0.281 0.000 0.744 139 L CB -0.936 40.860 42.059 -0.438 0.000 0.895 139 L HN 0.244 nan 8.230 nan 0.000 0.433 140 D N 0.469 120.910 120.400 0.068 0.000 2.221 140 D HA -0.183 4.468 4.640 0.019 0.000 0.204 140 D C 2.009 178.364 176.300 0.092 0.000 0.982 140 D CA 1.047 55.156 54.000 0.182 0.000 0.857 140 D CB -0.188 40.702 40.800 0.149 0.000 0.934 140 D HN 0.476 nan 8.370 nan 0.000 0.475 141 R N 0.710 121.237 120.500 0.045 0.000 2.339 141 R HA 0.011 4.362 4.340 0.019 0.000 0.199 141 R C 1.440 177.757 176.300 0.028 0.000 1.018 141 R CA 1.049 57.171 56.100 0.037 0.000 1.036 141 R CB -0.674 29.645 30.300 0.033 0.000 0.899 141 R HN 0.119 nan 8.270 nan 0.000 0.473 142 T N -3.083 111.482 114.554 0.018 0.000 3.044 142 T HA 0.064 4.426 4.350 0.019 0.000 0.250 142 T C 0.177 174.907 174.700 0.049 0.000 1.081 142 T CA -0.386 61.722 62.100 0.014 0.000 1.040 142 T CB 0.066 68.915 68.868 -0.033 0.000 0.962 142 T HN 0.057 nan 8.240 nan 0.000 0.506 143 D N 2.069 122.519 120.400 0.083 0.000 2.304 143 D HA 0.293 4.944 4.640 0.019 0.000 0.247 143 D C 0.670 177.001 176.300 0.052 0.000 1.089 143 D CA -0.565 53.486 54.000 0.085 0.000 0.910 143 D CB 0.991 41.854 40.800 0.105 0.000 1.199 143 D HN 0.058 nan 8.370 nan 0.000 0.426 144 L N 0.000 121.247 121.223 0.040 0.000 2.949 144 L HA 0.000 4.351 4.340 0.019 0.000 0.249 144 L CA 0.000 54.857 54.840 0.029 0.000 0.813 144 L CB 0.000 42.073 42.059 0.023 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502