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 1d2s_1_A DATA FIRST_RESID 13 DATA SEQUENCE PPAVHLSNGP GQEPIAVMTF DLTKITKTSS SFEVRTWDPE GVIFYGDTNP DATA SEQUENCE KDDWFMLGLR DGRPEIQLHN HWAQLTVGAG PRLDDGRWHQ VEVKMEGDSV DATA SEQUENCE LLEVDGEEVL RLRQVSGXXX XXXHPIMRIA LGGLLFPASN LRLPLVPALD DATA SEQUENCE GcLRRDSWLD KQAEISASAP TSLRSc 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.239 177.300 -0.101 0.000 1.155 13 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 13 P CB 0.000 31.544 31.700 -0.260 0.000 0.726 14 P HA 0.476 nan 4.420 nan 0.000 0.271 14 P C -0.820 176.479 177.300 -0.002 0.000 1.233 14 P CA 0.032 63.124 63.100 -0.012 0.000 0.764 14 P CB 1.055 32.756 31.700 0.001 0.000 0.825 15 A N 2.955 125.798 122.820 0.039 0.000 2.355 15 A HA 0.658 4.979 4.320 0.002 0.000 0.324 15 A C -0.863 176.764 177.584 0.071 0.000 1.117 15 A CA -0.770 51.324 52.037 0.094 0.000 0.785 15 A CB 1.925 21.066 19.000 0.235 0.000 1.254 15 A HN 0.453 nan 8.150 nan 0.000 0.453 16 V N 2.243 122.206 119.914 0.081 0.000 2.769 16 V HA 0.416 4.537 4.120 0.002 0.000 0.312 16 V C -0.637 175.474 176.094 0.029 0.000 1.061 16 V CA -0.779 61.559 62.300 0.063 0.000 0.931 16 V CB 1.732 33.613 31.823 0.095 0.000 1.010 16 V HN 0.946 nan 8.190 nan 0.000 0.433 17 H N 5.633 124.756 119.070 0.089 0.000 2.803 17 H HA 0.238 4.795 4.556 0.002 0.000 0.330 17 H C 0.720 176.082 175.328 0.057 0.000 1.057 17 H CA 0.421 56.512 56.048 0.072 0.000 1.458 17 H CB 1.591 31.385 29.762 0.053 0.000 1.470 17 H HN 0.561 nan 8.280 nan 0.000 0.560 18 L N 2.405 123.735 121.223 0.178 0.000 2.599 18 L HA -0.015 4.327 4.340 0.002 0.000 0.230 18 L C 0.302 177.222 176.870 0.085 0.000 1.141 18 L CA 0.363 55.269 54.840 0.109 0.000 0.877 18 L CB 0.091 42.204 42.059 0.089 0.000 1.009 18 L HN 0.437 nan 8.230 nan 0.000 0.447 19 S N -1.893 113.866 115.700 0.099 0.000 2.546 19 S HA 0.499 4.970 4.470 0.002 0.000 0.274 19 S C -0.877 173.733 174.600 0.018 0.000 1.121 19 S CA -0.948 57.278 58.200 0.042 0.000 0.887 19 S CB 2.483 65.700 63.200 0.028 0.000 1.094 19 S HN -0.009 nan 8.310 nan 0.000 0.474 20 N N 0.082 118.778 118.700 -0.006 0.000 2.272 20 N HA 0.689 5.430 4.740 0.002 0.000 0.305 20 N C 0.893 176.383 175.510 -0.034 0.000 1.103 20 N CA 0.944 53.976 53.050 -0.031 0.000 0.791 20 N CB 1.536 40.010 38.487 -0.021 0.000 1.356 20 N HN 1.254 nan 8.380 nan 0.000 0.486 21 G N 3.185 111.959 108.800 -0.044 0.000 2.622 21 G HA2 -0.273 3.688 3.960 0.002 0.000 0.307 21 G HA3 -0.273 3.688 3.960 0.002 0.000 0.307 21 G C -1.620 173.262 174.900 -0.029 0.000 1.226 21 G CA 0.425 45.504 45.100 -0.035 0.000 0.997 21 G HN 0.647 nan 8.290 nan 0.000 0.551 22 P HA 0.289 nan 4.420 nan 0.000 0.257 22 P C 0.951 178.239 177.300 -0.020 0.000 1.281 22 P CA 1.348 64.436 63.100 -0.020 0.000 0.826 22 P CB 0.014 31.702 31.700 -0.020 0.000 1.237 23 G N 1.391 110.178 108.800 -0.021 0.000 2.338 23 G HA2 -0.298 3.663 3.960 0.002 0.000 0.296 23 G HA3 -0.298 3.663 3.960 0.002 0.000 0.296 23 G C 0.579 175.461 174.900 -0.030 0.000 1.040 23 G CA 0.199 45.286 45.100 -0.021 0.000 1.004 23 G HN 0.432 nan 8.290 nan 0.000 0.509 24 Q N -0.688 119.089 119.800 -0.037 0.000 2.352 24 Q HA 0.149 4.490 4.340 0.002 0.000 0.212 24 Q C 1.092 177.052 176.000 -0.066 0.000 0.888 24 Q CA 1.031 56.806 55.803 -0.048 0.000 0.934 24 Q CB 0.533 29.246 28.738 -0.041 0.000 1.093 24 Q HN 0.932 nan 8.270 nan 0.000 0.523 25 E N 0.381 120.542 120.200 -0.065 0.000 2.429 25 E HA 0.461 4.812 4.350 0.002 0.000 0.276 25 E C -2.890 173.664 176.600 -0.078 0.000 0.953 25 E CA -2.415 53.934 56.400 -0.085 0.000 0.787 25 E CB 1.598 31.253 29.700 -0.075 0.000 1.307 25 E HN -0.258 nan 8.360 nan 0.000 0.458 26 P HA 0.096 nan 4.420 nan 0.000 0.272 26 P C 0.901 178.168 177.300 -0.056 0.000 1.230 26 P CA -0.219 62.834 63.100 -0.078 0.000 0.788 26 P CB 0.678 32.319 31.700 -0.097 0.000 0.949 27 I N -1.748 118.796 120.570 -0.043 0.000 2.876 27 I HA 0.354 4.525 4.170 0.002 0.000 0.264 27 I C 0.667 176.760 176.117 -0.038 0.000 1.204 27 I CA 0.438 61.722 61.300 -0.026 0.000 1.485 27 I CB -0.108 37.892 38.000 0.001 0.000 1.103 27 I HN 0.236 nan 8.210 nan 0.000 0.446 28 A N 0.310 123.091 122.820 -0.065 0.000 2.604 28 A HA 0.781 5.102 4.320 0.002 0.000 0.295 28 A C -1.224 176.302 177.584 -0.097 0.000 1.067 28 A CA -0.484 51.506 52.037 -0.077 0.000 0.683 28 A CB 1.745 20.692 19.000 -0.088 0.000 1.281 28 A HN -0.035 nan 8.150 nan 0.000 0.407 29 V N 1.374 121.238 119.914 -0.082 0.000 2.623 29 V HA 0.594 4.715 4.120 0.002 0.000 0.304 29 V C -0.785 175.264 176.094 -0.075 0.000 1.054 29 V CA -0.207 62.054 62.300 -0.064 0.000 0.882 29 V CB 1.537 33.339 31.823 -0.034 0.000 1.002 29 V HN 0.896 nan 8.190 nan 0.000 0.424 30 M N 3.149 122.709 119.600 -0.067 0.000 2.364 30 M HA 0.611 5.092 4.480 0.002 0.000 0.334 30 M C -0.080 176.140 176.300 -0.132 0.000 1.107 30 M CA 0.158 55.369 55.300 -0.150 0.000 0.988 30 M CB 2.229 34.743 32.600 -0.143 0.000 1.673 30 M HN 0.638 nan 8.290 nan 0.000 0.441 31 T N 3.279 117.660 114.554 -0.288 0.000 2.823 31 T HA 0.750 5.101 4.350 0.002 0.000 0.279 31 T C -1.151 173.317 174.700 -0.385 0.000 0.998 31 T CA -0.358 61.648 62.100 -0.157 0.000 0.994 31 T CB 0.500 69.334 68.868 -0.057 0.000 0.960 31 T HN 0.275 nan 8.240 nan 0.000 0.448 32 F N 1.369 121.350 119.950 0.050 0.000 2.551 32 F HA 0.356 4.884 4.527 0.002 0.000 0.316 32 F C 0.310 176.141 175.800 0.053 0.000 1.089 32 F CA -1.347 56.683 58.000 0.051 0.000 0.915 32 F CB 1.359 40.392 39.000 0.055 0.000 1.186 32 F HN 0.389 nan 8.300 nan 0.000 0.456 33 D N 2.880 123.409 120.400 0.216 0.000 2.352 33 D HA 0.074 4.715 4.640 0.002 0.000 0.245 33 D C 0.901 177.295 176.300 0.157 0.000 1.224 33 D CA 0.012 54.101 54.000 0.150 0.000 0.879 33 D CB 0.966 41.826 40.800 0.100 0.000 1.057 33 D HN 0.411 nan 8.370 nan 0.000 0.491 34 L N 3.991 125.301 121.223 0.144 0.000 2.191 34 L HA -0.137 4.204 4.340 0.002 0.000 0.212 34 L C 2.536 179.455 176.870 0.082 0.000 1.103 34 L CA 1.841 56.748 54.840 0.112 0.000 0.769 34 L CB -0.992 41.138 42.059 0.117 0.000 0.908 34 L HN 0.672 nan 8.230 nan 0.000 0.438 35 T N -4.759 109.843 114.554 0.080 0.000 3.072 35 T HA -0.136 4.215 4.350 0.002 0.000 0.266 35 T C 1.740 176.471 174.700 0.052 0.000 1.127 35 T CA 0.967 63.103 62.100 0.060 0.000 1.107 35 T CB -0.150 68.752 68.868 0.056 0.000 0.910 35 T HN 0.257 nan 8.240 nan 0.000 0.513 36 K N -0.075 120.364 120.400 0.065 0.000 2.358 36 K HA 0.405 4.726 4.320 0.002 0.000 0.197 36 K C 0.024 176.659 176.600 0.059 0.000 1.025 36 K CA -0.207 56.116 56.287 0.060 0.000 1.104 36 K CB 0.355 32.898 32.500 0.073 0.000 0.855 36 K HN 0.417 nan 8.250 nan 0.000 0.531 37 I N 1.792 122.395 120.570 0.055 0.000 2.471 37 I HA -0.061 4.110 4.170 0.002 0.000 0.286 37 I C 1.481 177.600 176.117 0.004 0.000 1.079 37 I CA 0.073 61.391 61.300 0.030 0.000 1.398 37 I CB 1.451 39.450 38.000 -0.001 0.000 1.403 37 I HN 0.203 nan 8.210 nan 0.000 0.530 38 T N 1.834 116.386 114.554 -0.002 0.000 3.045 38 T HA 0.068 4.419 4.350 0.002 0.000 0.239 38 T C 0.887 175.567 174.700 -0.034 0.000 1.008 38 T CA -0.123 61.968 62.100 -0.015 0.000 1.143 38 T CB -0.000 68.863 68.868 -0.008 0.000 0.894 38 T HN 0.354 nan 8.240 nan 0.000 0.451 39 K N 3.465 123.843 120.400 -0.037 0.000 2.349 39 K HA 0.235 4.557 4.320 0.002 0.000 0.289 39 K C 0.091 176.639 176.600 -0.086 0.000 1.064 39 K CA 0.082 56.334 56.287 -0.058 0.000 0.947 39 K CB 0.398 32.866 32.500 -0.053 0.000 1.007 39 K HN 0.440 nan 8.250 nan 0.000 0.478 40 T N 0.256 114.757 114.554 -0.090 0.000 3.221 40 T HA 0.206 4.557 4.350 0.002 0.000 0.246 40 T C -0.266 174.365 174.700 -0.114 0.000 0.952 40 T CA -0.644 61.390 62.100 -0.109 0.000 0.994 40 T CB -0.292 68.517 68.868 -0.098 0.000 1.127 40 T HN 0.381 nan 8.240 nan 0.000 0.549 41 S N -0.357 115.271 115.700 -0.119 0.000 2.588 41 S HA 0.843 5.314 4.470 0.002 0.000 0.275 41 S C -0.987 173.524 174.600 -0.148 0.000 1.130 41 S CA -0.756 57.374 58.200 -0.116 0.000 0.855 41 S CB 2.103 65.242 63.200 -0.103 0.000 1.116 41 S HN 0.242 nan 8.310 nan 0.000 0.472 42 S N 0.951 116.556 115.700 -0.158 0.000 2.549 42 S HA 0.923 5.394 4.470 0.002 0.000 0.280 42 S C -1.130 173.297 174.600 -0.289 0.000 1.109 42 S CA -0.718 57.313 58.200 -0.281 0.000 0.905 42 S CB 1.760 64.784 63.200 -0.294 0.000 1.081 42 S HN 1.400 nan 8.310 nan 0.000 0.477 43 S N 1.335 116.779 115.700 -0.426 0.000 2.537 43 S HA 0.933 5.404 4.470 0.002 0.000 0.270 43 S C -1.116 173.285 174.600 -0.330 0.000 1.142 43 S CA -0.943 57.032 58.200 -0.376 0.000 0.870 43 S CB 1.271 64.300 63.200 -0.285 0.000 1.112 43 S HN 1.040 nan 8.310 nan 0.000 0.466 44 F N -1.413 118.386 119.950 -0.253 0.000 2.858 44 F HA 0.781 5.309 4.527 0.002 0.000 0.319 44 F C -1.413 174.376 175.800 -0.018 0.000 1.166 44 F CA -1.054 56.846 58.000 -0.166 0.000 0.899 44 F CB 0.717 39.628 39.000 -0.148 0.000 1.332 44 F HN 0.612 nan 8.300 nan 0.000 0.461 45 E N 0.978 121.335 120.200 0.262 0.000 2.212 45 E HA 0.651 5.003 4.350 0.002 0.000 0.268 45 E C -1.702 175.295 176.600 0.661 0.000 0.902 45 E CA -1.273 55.306 56.400 0.298 0.000 0.779 45 E CB 3.068 32.797 29.700 0.049 0.000 1.172 45 E HN 0.612 nan 8.360 nan 0.000 0.409 46 V N 3.065 123.388 119.914 0.683 0.000 2.789 46 V HA 0.604 4.725 4.120 0.002 0.000 0.311 46 V C -1.411 174.810 176.094 0.213 0.000 1.073 46 V CA -0.592 62.033 62.300 0.542 0.000 0.921 46 V CB 1.988 34.125 31.823 0.524 0.000 1.009 46 V HN 0.652 nan 8.190 nan 0.000 0.426 47 R N 3.063 123.436 120.500 -0.211 0.000 2.574 47 R HA 0.738 5.079 4.340 0.002 0.000 0.288 47 R C -1.322 174.739 176.300 -0.398 0.000 1.004 47 R CA -0.110 55.625 56.100 -0.608 0.000 0.895 47 R CB 2.128 31.482 30.300 -1.578 0.000 1.191 47 R HN 0.902 nan 8.270 nan 0.000 0.444 48 T N 1.733 116.056 114.554 -0.386 0.000 2.775 48 T HA 0.324 4.675 4.350 0.002 0.000 0.320 48 T C -1.292 173.168 174.700 -0.401 0.000 1.597 48 T CA -0.447 61.492 62.100 -0.268 0.000 1.022 48 T CB 0.755 69.582 68.868 -0.068 0.000 1.485 48 T HN 0.699 nan 8.240 nan 0.000 0.494 49 W N 0.857 122.148 121.300 -0.015 0.000 3.008 49 W HA 0.357 5.019 4.660 0.002 0.000 0.355 49 W C 0.251 176.774 176.519 0.007 0.000 1.095 49 W CA -0.469 56.874 57.345 -0.004 0.000 1.738 49 W CB 0.730 30.184 29.460 -0.009 0.000 1.091 49 W HN 0.507 nan 8.180 nan 0.000 0.574 50 D N 1.801 122.306 120.400 0.174 0.000 2.316 50 D HA 0.097 4.738 4.640 0.002 0.000 0.245 50 D C -1.157 175.193 176.300 0.084 0.000 1.171 50 D CA -2.214 51.860 54.000 0.123 0.000 0.856 50 D CB 1.792 42.650 40.800 0.097 0.000 1.090 50 D HN -0.085 nan 8.370 nan 0.000 0.476 51 P HA -0.020 nan 4.420 nan 0.000 0.233 51 P C -0.039 177.286 177.300 0.042 0.000 1.167 51 P CA 0.551 63.685 63.100 0.056 0.000 0.770 51 P CB 0.649 32.382 31.700 0.056 0.000 0.837 52 E N -0.756 119.469 120.200 0.041 0.000 2.331 52 E HA 0.551 4.902 4.350 0.002 0.000 0.275 52 E C -0.850 175.768 176.600 0.031 0.000 0.895 52 E CA -0.816 55.603 56.400 0.032 0.000 0.753 52 E CB 1.915 31.631 29.700 0.026 0.000 1.216 52 E HN 0.075 nan 8.360 nan 0.000 0.434 53 G N 0.668 109.483 108.800 0.025 0.000 2.359 53 G HA2 0.180 4.141 3.960 0.002 0.000 0.293 53 G HA3 0.180 4.141 3.960 0.002 0.000 0.293 53 G C -1.623 173.287 174.900 0.016 0.000 1.300 53 G CA -0.538 44.574 45.100 0.020 0.000 0.888 53 G HN 0.430 nan 8.290 nan 0.000 0.541 54 V N 1.015 120.934 119.914 0.008 0.000 2.481 54 V HA 0.422 4.543 4.120 0.002 0.000 0.286 54 V C 1.180 177.295 176.094 0.035 0.000 1.042 54 V CA -0.339 61.964 62.300 0.005 0.000 0.928 54 V CB 1.288 33.099 31.823 -0.019 0.000 0.986 54 V HN 0.668 nan 8.190 nan 0.000 0.462 55 I N 3.812 124.416 120.570 0.056 0.000 2.499 55 I HA 0.187 4.358 4.170 0.002 0.000 0.243 55 I C 0.410 176.629 176.117 0.171 0.000 1.085 55 I CA 1.105 62.471 61.300 0.111 0.000 1.422 55 I CB 0.209 38.326 38.000 0.196 0.000 1.165 55 I HN 0.678 nan 8.210 nan 0.000 0.440 56 F N -0.951 119.040 119.950 0.069 0.000 2.645 56 F HA 0.583 5.111 4.527 0.002 0.000 0.310 56 F C -1.266 174.658 175.800 0.207 0.000 1.102 56 F CA -1.413 56.622 58.000 0.058 0.000 0.952 56 F CB 1.091 40.071 39.000 -0.034 0.000 1.326 56 F HN -0.115 nan 8.300 nan 0.000 0.456 57 Y N 1.091 121.501 120.300 0.183 0.000 2.499 57 Y HA 0.844 5.395 4.550 0.002 0.000 0.347 57 Y C -0.696 175.409 175.900 0.341 0.000 0.987 57 Y CA -0.878 57.306 58.100 0.140 0.000 1.044 57 Y CB 2.328 40.761 38.460 -0.045 0.000 1.245 57 Y HN 1.074 nan 8.280 nan 0.000 0.461 58 G N 3.204 111.885 108.800 -0.198 0.000 2.659 58 G HA2 0.567 4.528 3.960 0.002 0.000 0.296 58 G HA3 0.567 4.528 3.960 0.002 0.000 0.296 58 G C -2.218 172.498 174.900 -0.308 0.000 1.369 58 G CA -0.757 44.300 45.100 -0.072 0.000 0.937 58 G HN 0.819 nan 8.290 nan 0.000 0.485 59 D N -1.976 118.417 120.400 -0.011 0.000 2.639 59 D HA 0.520 5.161 4.640 0.002 0.000 0.271 59 D C 0.455 176.876 176.300 0.202 0.000 1.254 59 D CA 0.041 54.117 54.000 0.127 0.000 0.810 59 D CB 1.173 42.135 40.800 0.269 0.000 1.351 59 D HN 0.557 nan 8.370 nan 0.000 0.427 60 T N -2.738 111.964 114.554 0.247 0.000 3.004 60 T HA 0.288 4.639 4.350 0.002 0.000 0.266 60 T C 0.099 174.951 174.700 0.253 0.000 0.986 60 T CA -0.233 62.021 62.100 0.257 0.000 0.902 60 T CB -0.260 68.802 68.868 0.323 0.000 1.118 60 T HN 0.523 nan 8.240 nan 0.000 0.522 61 N N 1.044 119.913 118.700 0.282 0.000 2.718 61 N HA 0.224 4.965 4.740 0.002 0.000 0.260 61 N C -2.890 172.833 175.510 0.354 0.000 1.089 61 N CA -1.230 51.977 53.050 0.262 0.000 1.021 61 N CB 2.495 41.114 38.487 0.220 0.000 1.618 61 N HN -0.172 nan 8.380 nan 0.000 0.554 62 P HA -0.071 nan 4.420 nan 0.000 0.226 62 P C 0.895 178.362 177.300 0.278 0.000 1.153 62 P CA 0.954 64.315 63.100 0.435 0.000 0.777 62 P CB 0.779 32.687 31.700 0.346 0.000 0.794 63 K N -0.023 120.487 120.400 0.184 0.000 2.099 63 K HA -0.038 4.283 4.320 0.002 0.000 0.203 63 K C 1.276 177.990 176.600 0.190 0.000 1.047 63 K CA 1.152 57.482 56.287 0.071 0.000 0.963 63 K CB -0.077 32.446 32.500 0.040 0.000 0.759 63 K HN -0.197 nan 8.250 nan 0.000 0.451 64 D N -0.032 120.519 120.400 0.252 0.000 2.380 64 D HA 0.065 4.706 4.640 0.002 0.000 0.212 64 D C -0.380 176.055 176.300 0.225 0.000 1.021 64 D CA 0.612 54.742 54.000 0.216 0.000 0.884 64 D CB 0.695 41.563 40.800 0.114 0.000 1.001 64 D HN 0.147 nan 8.370 nan 0.000 0.506 65 D N 0.646 121.233 120.400 0.313 0.000 2.381 65 D HA 0.082 4.723 4.640 0.002 0.000 0.245 65 D C -0.922 175.566 176.300 0.313 0.000 1.297 65 D CA -0.415 53.707 54.000 0.204 0.000 0.931 65 D CB 0.801 41.742 40.800 0.235 0.000 1.334 65 D HN 0.129 nan 8.370 nan 0.000 0.535 66 W N 2.277 123.691 121.300 0.190 0.000 3.032 66 W HA 0.730 5.391 4.660 0.002 0.000 0.341 66 W C -2.107 174.498 176.519 0.145 0.000 1.202 66 W CA -1.212 56.198 57.345 0.109 0.000 1.132 66 W CB 1.331 30.927 29.460 0.227 0.000 1.465 66 W HN 0.103 nan 8.180 nan 0.000 0.576 67 F N 3.157 123.178 119.950 0.117 0.000 2.615 67 F HA 0.624 5.153 4.527 0.002 0.000 0.312 67 F C -1.403 174.432 175.800 0.059 0.000 1.119 67 F CA -1.112 56.895 58.000 0.012 0.000 0.979 67 F CB 2.180 41.145 39.000 -0.059 0.000 1.266 67 F HN 0.433 nan 8.300 nan 0.000 0.444 68 M N 7.912 127.252 119.600 -0.433 0.000 2.393 68 M HA 0.607 5.088 4.480 0.002 0.000 0.299 68 M C -2.400 173.434 176.300 -0.778 0.000 1.103 68 M CA -1.040 54.065 55.300 -0.326 0.000 0.910 68 M CB 2.041 34.682 32.600 0.068 0.000 1.659 68 M HN 0.747 nan 8.290 nan 0.000 0.445 69 L N 4.908 125.757 121.223 -0.623 0.000 2.305 69 L HA 0.953 5.295 4.340 0.002 0.000 0.284 69 L C -0.656 176.117 176.870 -0.161 0.000 1.013 69 L CA 0.325 54.929 54.840 -0.393 0.000 0.819 69 L CB 1.510 43.406 42.059 -0.272 0.000 1.227 69 L HN 0.830 nan 8.230 nan 0.000 0.417 70 G N 4.543 113.299 108.800 -0.073 0.000 2.827 70 G HA2 0.590 4.551 3.960 0.002 0.000 0.296 70 G HA3 0.590 4.551 3.960 0.002 0.000 0.296 70 G C -1.823 173.088 174.900 0.019 0.000 1.362 70 G CA -0.848 44.248 45.100 -0.006 0.000 0.809 70 G HN 0.568 nan 8.290 nan 0.000 0.522 71 L N 0.190 121.429 121.223 0.028 0.000 2.346 71 L HA 0.744 5.085 4.340 0.002 0.000 0.274 71 L C -0.054 176.828 176.870 0.020 0.000 1.007 71 L CA -0.869 53.987 54.840 0.027 0.000 0.818 71 L CB 2.246 44.326 42.059 0.036 0.000 1.284 71 L HN 0.503 nan 8.230 nan 0.000 0.424 72 R N 2.736 123.245 120.500 0.015 0.000 2.510 72 R HA 0.190 4.531 4.340 0.002 0.000 0.287 72 R C -1.162 175.148 176.300 0.015 0.000 1.084 72 R CA -0.400 55.709 56.100 0.016 0.000 0.934 72 R CB 1.259 31.567 30.300 0.014 0.000 1.201 72 R HN 0.774 nan 8.270 nan 0.000 0.431 73 D N 3.411 123.823 120.400 0.020 0.000 2.772 73 D HA -0.206 4.435 4.640 0.002 0.000 0.233 73 D C 0.743 177.055 176.300 0.020 0.000 1.143 73 D CA 1.778 55.790 54.000 0.021 0.000 0.700 73 D CB -0.839 39.971 40.800 0.017 0.000 1.076 73 D HN 1.090 nan 8.370 nan 0.000 0.430 74 G N -0.404 108.409 108.800 0.022 0.000 2.320 74 G HA2 -0.375 3.586 3.960 0.002 0.000 0.242 74 G HA3 -0.375 3.586 3.960 0.002 0.000 0.242 74 G C 0.459 175.356 174.900 -0.005 0.000 1.033 74 G CA 0.595 45.703 45.100 0.015 0.000 0.620 74 G HN 0.508 nan 8.290 nan 0.000 0.517 75 R N 1.097 121.594 120.500 -0.004 0.000 2.598 75 R HA 0.509 4.850 4.340 0.002 0.000 0.279 75 R C -2.593 173.706 176.300 -0.002 0.000 0.984 75 R CA -2.070 54.022 56.100 -0.014 0.000 0.999 75 R CB 1.020 31.314 30.300 -0.010 0.000 1.114 75 R HN 0.067 nan 8.270 nan 0.000 0.493 76 P HA -0.115 nan 4.420 nan 0.000 0.264 76 P C -1.083 176.218 177.300 0.002 0.000 1.179 76 P CA 0.538 63.647 63.100 0.015 0.000 0.763 76 P CB 0.478 32.192 31.700 0.024 0.000 0.806 77 E N 2.676 122.869 120.200 -0.011 0.000 2.275 77 E HA 0.446 4.797 4.350 0.002 0.000 0.270 77 E C -1.281 175.266 176.600 -0.089 0.000 0.882 77 E CA -0.578 55.803 56.400 -0.032 0.000 0.758 77 E CB 1.030 30.718 29.700 -0.020 0.000 1.195 77 E HN 0.285 nan 8.360 nan 0.000 0.419 78 I N 3.706 124.206 120.570 -0.117 0.000 2.354 78 I HA 0.250 4.422 4.170 0.002 0.000 0.292 78 I C -0.226 175.759 176.117 -0.219 0.000 0.989 78 I CA -0.573 60.569 61.300 -0.262 0.000 1.188 78 I CB 1.732 39.594 38.000 -0.229 0.000 1.342 78 I HN 0.446 nan 8.210 nan 0.000 0.457 79 Q N 6.470 126.114 119.800 -0.259 0.000 2.312 79 Q HA 0.712 5.053 4.340 0.002 0.000 0.263 79 Q C -1.237 174.551 176.000 -0.353 0.000 0.995 79 Q CA -0.721 55.002 55.803 -0.135 0.000 0.853 79 Q CB 3.336 32.181 28.738 0.179 0.000 1.300 79 Q HN 0.514 nan 8.270 nan 0.000 0.448 80 L N 1.923 122.904 121.223 -0.403 0.000 2.455 80 L HA 0.569 4.910 4.340 0.002 0.000 0.264 80 L C -1.862 174.652 176.870 -0.594 0.000 0.968 80 L CA -0.613 53.959 54.840 -0.445 0.000 0.827 80 L CB 2.078 44.066 42.059 -0.118 0.000 1.317 80 L HN 0.813 nan 8.230 nan 0.000 0.407 81 H N 4.017 122.515 119.070 -0.954 0.000 3.018 81 H HA 0.580 5.137 4.556 0.002 0.000 0.334 81 H C -1.248 173.808 175.328 -0.452 0.000 0.983 81 H CA -0.435 55.180 56.048 -0.723 0.000 1.363 81 H CB 1.013 30.191 29.762 -0.974 0.000 1.668 81 H HN 0.827 nan 8.280 nan 0.000 0.513 82 N N 1.578 120.022 118.700 -0.427 0.000 3.439 82 N HA 0.068 4.810 4.740 0.002 0.000 0.313 82 N C 0.215 175.441 175.510 -0.473 0.000 1.598 82 N CA -0.765 52.104 53.050 -0.302 0.000 0.830 82 N CB 0.450 38.937 38.487 -0.001 0.000 1.849 82 N HN 0.437 nan 8.380 nan 0.000 0.598 83 H N -1.158 117.662 119.070 -0.418 0.000 2.456 83 H HA 0.022 4.580 4.556 0.003 0.000 0.296 83 H C 0.240 175.112 175.328 -0.761 0.000 1.079 83 H CA 1.479 57.075 56.048 -0.753 0.000 1.322 83 H CB 0.275 29.250 29.762 -1.312 0.000 1.388 83 H HN 0.531 nan 8.280 nan 0.000 0.538 84 W N -0.090 121.206 121.300 -0.006 0.000 2.808 84 W HA 0.526 5.187 4.660 0.001 0.000 0.266 84 W C 0.507 176.978 176.519 -0.080 0.000 1.247 84 W CA 0.465 57.793 57.345 -0.029 0.000 1.440 84 W CB 0.783 30.230 29.460 -0.022 0.000 1.040 84 W HN -0.019 nan 8.180 nan 0.000 0.606 85 A N 0.804 123.657 122.820 0.055 0.000 2.566 85 A HA 0.626 4.947 4.320 0.002 0.000 0.297 85 A C -1.491 175.994 177.584 -0.165 0.000 1.059 85 A CA -0.505 51.517 52.037 -0.024 0.000 0.691 85 A CB 1.262 20.281 19.000 0.033 0.000 1.282 85 A HN -0.027 nan 8.150 nan 0.000 0.401 86 Q N 0.483 120.189 119.800 -0.157 0.000 2.290 86 Q HA 0.684 5.025 4.340 0.002 0.000 0.269 86 Q C -0.968 174.979 176.000 -0.089 0.000 1.016 86 Q CA -0.338 55.352 55.803 -0.189 0.000 0.754 86 Q CB 2.225 30.837 28.738 -0.210 0.000 1.247 86 Q HN 1.001 nan 8.270 nan 0.000 0.451 87 L N -1.817 119.352 121.223 -0.090 0.000 2.540 87 L HA 0.948 5.289 4.340 0.002 0.000 0.256 87 L C -0.848 175.997 176.870 -0.042 0.000 1.001 87 L CA -0.613 54.198 54.840 -0.048 0.000 0.843 87 L CB 2.318 44.352 42.059 -0.042 0.000 1.436 87 L HN 0.278 nan 8.230 nan 0.000 0.410 88 T N 1.150 115.696 114.554 -0.014 0.000 2.930 88 T HA 0.741 5.093 4.350 0.002 0.000 0.313 88 T C -1.004 173.691 174.700 -0.008 0.000 1.019 88 T CA -0.431 61.667 62.100 -0.002 0.000 1.004 88 T CB 1.337 70.223 68.868 0.029 0.000 0.987 88 T HN 0.542 nan 8.240 nan 0.000 0.456 89 V N 2.277 122.179 119.914 -0.021 0.000 2.638 89 V HA 0.835 4.956 4.120 0.002 0.000 0.306 89 V C 0.477 176.562 176.094 -0.014 0.000 1.052 89 V CA -0.850 61.442 62.300 -0.014 0.000 0.885 89 V CB 2.170 33.986 31.823 -0.012 0.000 0.999 89 V HN 0.945 nan 8.190 nan 0.000 0.424 90 G N 2.378 111.174 108.800 -0.006 0.000 2.388 90 G HA2 0.881 4.842 3.960 0.002 0.000 0.330 90 G HA3 0.881 4.842 3.960 0.002 0.000 0.330 90 G C -0.603 174.296 174.900 -0.002 0.000 1.142 90 G CA -0.001 45.096 45.100 -0.004 0.000 0.908 90 G HN 1.315 nan 8.290 nan 0.000 0.473 91 A N 0.125 122.945 122.820 -0.001 0.000 2.601 91 A HA 1.025 5.346 4.320 0.002 0.000 0.291 91 A C 0.215 177.796 177.584 -0.006 0.000 1.075 91 A CA 0.412 52.449 52.037 -0.001 0.000 0.671 91 A CB 1.015 20.017 19.000 0.004 0.000 1.277 91 A HN 2.732 nan 8.150 nan 0.000 0.417 92 G N -0.132 108.662 108.800 -0.009 0.000 2.795 92 G HA2 0.163 4.124 3.960 0.002 0.000 0.664 92 G HA3 0.163 4.124 3.960 0.002 0.000 0.664 92 G C -2.655 172.228 174.900 -0.029 0.000 1.381 92 G CA -0.177 44.912 45.100 -0.020 0.000 0.853 92 G HN 1.121 nan 8.290 nan 0.000 0.545 93 P HA 0.389 nan 4.420 nan 0.000 0.278 93 P C -0.052 177.198 177.300 -0.083 0.000 1.266 93 P CA -0.585 62.482 63.100 -0.055 0.000 0.807 93 P CB 0.724 32.390 31.700 -0.058 0.000 1.094 94 R N 0.657 121.117 120.500 -0.066 0.000 2.570 94 R HA 0.147 4.489 4.340 0.002 0.000 0.277 94 R C 0.843 177.047 176.300 -0.161 0.000 1.039 94 R CA 0.016 56.074 56.100 -0.070 0.000 1.065 94 R CB 0.029 30.315 30.300 -0.023 0.000 0.964 94 R HN 0.503 nan 8.270 nan 0.000 0.428 95 L N 2.278 123.396 121.223 -0.174 0.000 2.808 95 L HA 0.077 4.418 4.340 0.002 0.000 0.246 95 L C 0.397 177.210 176.870 -0.095 0.000 1.153 95 L CA 0.013 54.673 54.840 -0.301 0.000 0.956 95 L CB 0.074 41.987 42.059 -0.243 0.000 1.270 95 L HN 0.644 nan 8.230 nan 0.000 0.528 96 D N -0.959 119.406 120.400 -0.058 0.000 2.889 96 D HA -0.029 4.612 4.640 0.002 0.000 0.243 96 D C 0.396 176.638 176.300 -0.097 0.000 1.270 96 D CA -0.217 53.753 54.000 -0.051 0.000 0.838 96 D CB 0.007 40.828 40.800 0.036 0.000 1.040 96 D HN 0.264 nan 8.370 nan 0.000 0.480 97 D N -1.368 118.913 120.400 -0.198 0.000 2.388 97 D HA 0.175 4.816 4.640 0.002 0.000 0.221 97 D C 1.596 177.357 176.300 -0.898 0.000 1.133 97 D CA -0.176 53.657 54.000 -0.279 0.000 0.831 97 D CB -0.263 40.511 40.800 -0.043 0.000 0.962 97 D HN 0.232 nan 8.370 nan 0.000 0.502 98 G N 0.671 108.583 108.800 -1.480 0.000 2.166 98 G HA2 -0.354 3.607 3.960 0.002 0.000 0.260 98 G HA3 -0.354 3.607 3.960 0.002 0.000 0.260 98 G C 0.172 174.595 174.900 -0.795 0.000 0.986 98 G CA 0.127 44.202 45.100 -1.708 0.000 0.683 98 G HN 0.468 nan 8.290 nan 0.000 0.527 99 R N -1.510 118.649 120.500 -0.569 0.000 2.664 99 R HA 0.472 4.814 4.340 0.002 0.000 0.286 99 R C -0.349 175.588 176.300 -0.606 0.000 0.967 99 R CA -0.943 54.865 56.100 -0.486 0.000 0.933 99 R CB 1.014 31.082 30.300 -0.387 0.000 1.146 99 R HN 0.215 nan 8.270 nan 0.000 0.468 100 W N 2.787 123.867 121.300 -0.367 0.000 2.251 100 W HA 0.078 4.739 4.660 0.002 0.000 0.327 100 W C 0.504 176.757 176.519 -0.444 0.000 1.361 100 W CA 0.250 57.426 57.345 -0.283 0.000 1.234 100 W CB 0.484 29.854 29.460 -0.150 0.000 1.212 100 W HN 0.232 nan 8.180 nan 0.000 0.557 101 H N 2.511 121.726 119.070 0.243 0.000 2.538 101 H HA 0.159 4.716 4.556 0.002 0.000 0.353 101 H C -0.628 174.748 175.328 0.079 0.000 1.109 101 H CA -0.933 55.184 56.048 0.115 0.000 1.192 101 H CB 1.895 31.691 29.762 0.056 0.000 1.555 101 H HN 0.370 nan 8.280 nan 0.000 0.518 102 Q N 2.605 122.469 119.800 0.107 0.000 2.288 102 Q HA 0.405 4.746 4.340 0.002 0.000 0.258 102 Q C -1.244 174.676 176.000 -0.132 0.000 0.957 102 Q CA -0.537 55.242 55.803 -0.040 0.000 0.919 102 Q CB 0.720 29.422 28.738 -0.061 0.000 1.185 102 Q HN 0.360 nan 8.270 nan 0.000 0.408 103 V N 4.087 123.772 119.914 -0.383 0.000 2.656 103 V HA 0.455 4.576 4.120 0.002 0.000 0.307 103 V C -0.814 174.952 176.094 -0.547 0.000 1.051 103 V CA -0.752 61.254 62.300 -0.490 0.000 0.893 103 V CB 2.058 33.461 31.823 -0.701 0.000 0.999 103 V HN 0.840 nan 8.190 nan 0.000 0.426 104 E N 2.510 122.548 120.200 -0.271 0.000 2.272 104 E HA 0.675 5.027 4.350 0.002 0.000 0.269 104 E C -1.717 174.859 176.600 -0.040 0.000 0.877 104 E CA -0.697 55.593 56.400 -0.184 0.000 0.755 104 E CB 2.998 32.612 29.700 -0.142 0.000 1.192 104 E HN 0.416 nan 8.360 nan 0.000 0.422 105 V N 3.208 123.141 119.914 0.032 0.000 2.444 105 V HA 0.398 4.520 4.120 0.002 0.000 0.294 105 V C -0.565 175.539 176.094 0.017 0.000 1.022 105 V CA -0.765 61.606 62.300 0.119 0.000 0.850 105 V CB 1.339 33.372 31.823 0.349 0.000 0.992 105 V HN 0.569 nan 8.190 nan 0.000 0.426 106 K N 4.941 125.335 120.400 -0.011 0.000 2.464 106 K HA 0.662 4.984 4.320 0.002 0.000 0.253 106 K C -1.078 175.486 176.600 -0.061 0.000 0.933 106 K CA -0.846 55.410 56.287 -0.051 0.000 0.801 106 K CB 2.907 35.376 32.500 -0.052 0.000 1.271 106 K HN 0.450 nan 8.250 nan 0.000 0.430 107 M N 2.178 121.728 119.600 -0.083 0.000 2.216 107 M HA 0.169 4.650 4.480 0.002 0.000 0.356 107 M C -0.569 175.686 176.300 -0.076 0.000 1.205 107 M CA 0.107 55.354 55.300 -0.089 0.000 1.122 107 M CB 0.946 33.479 32.600 -0.112 0.000 1.571 107 M HN 0.483 nan 8.290 nan 0.000 0.464 108 E N 2.941 123.098 120.200 -0.071 0.000 2.580 108 E HA 0.369 4.721 4.350 0.002 0.000 0.248 108 E C 0.335 176.892 176.600 -0.072 0.000 1.018 108 E CA 0.020 56.382 56.400 -0.064 0.000 0.775 108 E CB 1.381 31.051 29.700 -0.050 0.000 1.378 108 E HN 1.008 nan 8.360 nan 0.000 0.401 109 G N 4.699 113.451 108.800 -0.080 0.000 2.574 109 G HA2 -0.384 3.577 3.960 0.002 0.000 0.301 109 G HA3 -0.384 3.577 3.960 0.002 0.000 0.301 109 G C 0.450 175.274 174.900 -0.125 0.000 1.166 109 G CA 0.671 45.716 45.100 -0.093 0.000 0.971 109 G HN 0.573 nan 8.290 nan 0.000 0.542 110 D N 0.749 121.070 120.400 -0.131 0.000 2.368 110 D HA 0.444 5.086 4.640 0.002 0.000 0.218 110 D C 0.953 177.172 176.300 -0.134 0.000 1.112 110 D CA 0.820 54.714 54.000 -0.177 0.000 0.834 110 D CB 0.258 40.943 40.800 -0.193 0.000 0.953 110 D HN 0.465 nan 8.370 nan 0.000 0.505 111 S N -0.687 114.956 115.700 -0.096 0.000 2.681 111 S HA 0.620 5.091 4.470 0.002 0.000 0.299 111 S C -0.432 174.136 174.600 -0.054 0.000 1.113 111 S CA -0.805 57.358 58.200 -0.062 0.000 1.013 111 S CB 2.267 65.441 63.200 -0.043 0.000 1.076 111 S HN 0.019 nan 8.310 nan 0.000 0.534 112 V N 2.856 122.759 119.914 -0.019 0.000 2.409 112 V HA 0.433 4.554 4.120 0.002 0.000 0.291 112 V C -1.073 175.038 176.094 0.028 0.000 1.020 112 V CA -0.644 61.657 62.300 0.003 0.000 0.848 112 V CB 1.077 32.929 31.823 0.049 0.000 0.990 112 V HN 0.555 nan 8.190 nan 0.000 0.430 113 L N 5.588 126.822 121.223 0.018 0.000 2.322 113 L HA 0.639 4.980 4.340 0.002 0.000 0.279 113 L C -0.489 176.410 176.870 0.048 0.000 1.036 113 L CA -0.369 54.484 54.840 0.021 0.000 0.807 113 L CB 1.541 43.597 42.059 -0.004 0.000 1.226 113 L HN 0.553 nan 8.230 nan 0.000 0.433 114 L N 2.653 123.907 121.223 0.050 0.000 2.349 114 L HA 0.555 4.896 4.340 0.002 0.000 0.278 114 L C -0.560 176.321 176.870 0.019 0.000 0.996 114 L CA -0.050 54.826 54.840 0.059 0.000 0.825 114 L CB 1.445 43.556 42.059 0.087 0.000 1.243 114 L HN 0.731 nan 8.230 nan 0.000 0.412 115 E N 4.096 124.292 120.200 -0.005 0.000 2.199 115 E HA 0.651 5.002 4.350 0.002 0.000 0.269 115 E C -1.846 174.729 176.600 -0.041 0.000 0.899 115 E CA -0.770 55.614 56.400 -0.026 0.000 0.772 115 E CB 1.991 31.666 29.700 -0.041 0.000 1.155 115 E HN 0.502 nan 8.360 nan 0.000 0.408 116 V N 4.493 124.388 119.914 -0.031 0.000 2.483 116 V HA 0.170 4.291 4.120 0.002 0.000 0.297 116 V C -0.659 175.430 176.094 -0.007 0.000 1.027 116 V CA -0.729 61.554 62.300 -0.029 0.000 0.855 116 V CB 1.678 33.479 31.823 -0.036 0.000 0.995 116 V HN 0.931 nan 8.190 nan 0.000 0.424 117 D N 4.287 124.694 120.400 0.012 0.000 2.701 117 D HA -0.209 4.432 4.640 0.002 0.000 0.235 117 D C 1.323 177.625 176.300 0.003 0.000 1.155 117 D CA 1.710 55.729 54.000 0.032 0.000 0.649 117 D CB -1.009 39.843 40.800 0.087 0.000 1.050 117 D HN 1.456 nan 8.370 nan 0.000 0.425 118 G N -0.090 108.698 108.800 -0.020 0.000 2.176 118 G HA2 -0.326 3.635 3.960 0.002 0.000 0.253 118 G HA3 -0.326 3.635 3.960 0.002 0.000 0.253 118 G C 0.058 174.945 174.900 -0.021 0.000 0.979 118 G CA 0.669 45.754 45.100 -0.025 0.000 0.641 118 G HN 0.726 nan 8.290 nan 0.000 0.530 119 E N 0.366 120.557 120.200 -0.015 0.000 2.171 119 E HA 0.622 4.973 4.350 0.002 0.000 0.271 119 E C -0.211 176.381 176.600 -0.015 0.000 0.916 119 E CA -0.926 55.467 56.400 -0.013 0.000 0.774 119 E CB 1.682 31.378 29.700 -0.007 0.000 1.128 119 E HN 0.293 nan 8.360 nan 0.000 0.403 120 E N 2.570 122.761 120.200 -0.014 0.000 2.351 120 E HA 0.015 4.367 4.350 0.002 0.000 0.266 120 E C 0.496 177.092 176.600 -0.006 0.000 1.031 120 E CA -0.080 56.314 56.400 -0.011 0.000 0.911 120 E CB 0.925 30.618 29.700 -0.011 0.000 0.986 120 E HN 0.585 nan 8.360 nan 0.000 0.446 121 V N 2.674 122.587 119.914 -0.002 0.000 3.556 121 V HA 0.362 4.484 4.120 0.002 0.000 0.287 121 V C -0.251 175.846 176.094 0.005 0.000 1.422 121 V CA -0.373 61.927 62.300 -0.001 0.000 1.038 121 V CB 0.311 32.131 31.823 -0.004 0.000 0.850 121 V HN 0.434 nan 8.190 nan 0.000 0.437 122 L N 0.656 121.886 121.223 0.010 0.000 2.591 122 L HA 0.671 5.012 4.340 0.002 0.000 0.257 122 L C -1.077 175.803 176.870 0.018 0.000 0.935 122 L CA -0.609 54.240 54.840 0.016 0.000 0.873 122 L CB 2.235 44.309 42.059 0.025 0.000 1.397 122 L HN 0.235 nan 8.230 nan 0.000 0.414 123 R N 4.906 125.414 120.500 0.013 0.000 2.507 123 R HA 0.573 4.914 4.340 0.002 0.000 0.298 123 R C -1.750 174.556 176.300 0.011 0.000 1.087 123 R CA -0.597 55.509 56.100 0.010 0.000 0.917 123 R CB 0.968 31.267 30.300 -0.001 0.000 1.173 123 R HN 0.745 nan 8.270 nan 0.000 0.472 124 L N 5.748 126.983 121.223 0.021 0.000 2.312 124 L HA 0.420 4.761 4.340 0.002 0.000 0.287 124 L C 0.476 177.348 176.870 0.002 0.000 1.091 124 L CA -0.300 54.551 54.840 0.018 0.000 0.846 124 L CB 0.581 42.664 42.059 0.040 0.000 1.219 124 L HN 0.413 nan 8.230 nan 0.000 0.439 125 R N 2.583 123.079 120.500 -0.006 0.000 2.528 125 R HA 0.311 4.652 4.340 0.002 0.000 0.271 125 R C 0.039 176.325 176.300 -0.022 0.000 1.056 125 R CA -0.628 55.460 56.100 -0.021 0.000 1.117 125 R CB 0.617 30.906 30.300 -0.018 0.000 1.085 125 R HN 0.507 nan 8.270 nan 0.000 0.530 126 Q N -0.716 119.056 119.800 -0.046 0.000 2.487 126 Q HA -0.147 4.194 4.340 0.002 0.000 0.279 126 Q C 0.565 176.547 176.000 -0.030 0.000 1.228 126 Q CA 0.650 56.423 55.803 -0.050 0.000 0.873 126 Q CB -1.571 27.160 28.738 -0.012 0.000 1.260 126 Q HN 0.644 nan 8.270 nan 0.000 0.471 127 V N -5.477 114.403 119.914 -0.057 0.000 3.605 127 V HA 0.398 4.520 4.120 0.002 0.000 0.284 127 V C 0.427 176.478 176.094 -0.073 0.000 1.386 127 V CA 0.698 62.999 62.300 0.002 0.000 1.053 127 V CB 1.789 33.624 31.823 0.021 0.000 0.857 127 V HN 0.195 nan 8.190 nan 0.000 0.436 128 S N 0.150 115.663 115.700 -0.312 0.000 2.614 128 S HA 0.787 5.258 4.470 0.002 0.000 0.288 128 S C 0.051 174.067 174.600 -0.973 0.000 1.137 128 S CA 0.156 58.018 58.200 -0.564 0.000 0.992 128 S CB 1.188 64.212 63.200 -0.294 0.000 1.026 128 S HN 0.839 nan 8.310 nan 0.000 0.486 137 P HA 0.044 nan 4.420 nan 0.000 0.222 137 P C 0.160 177.544 177.300 0.139 0.000 1.153 137 P CA 0.890 64.070 63.100 0.134 0.000 0.798 137 P CB 1.489 33.246 31.700 0.095 0.000 0.796 138 I N -0.072 120.589 120.570 0.152 0.000 2.545 138 I HA 0.381 4.552 4.170 0.002 0.000 0.292 138 I C -0.199 176.033 176.117 0.191 0.000 1.040 138 I CA -1.116 60.280 61.300 0.160 0.000 1.068 138 I CB 2.555 40.632 38.000 0.129 0.000 1.251 138 I HN -0.198 nan 8.210 nan 0.000 0.424 139 M N 6.202 125.937 119.600 0.225 0.000 2.294 139 M HA 0.538 5.019 4.480 0.002 0.000 0.335 139 M C -1.155 175.331 176.300 0.310 0.000 1.079 139 M CA -0.329 55.109 55.300 0.231 0.000 0.982 139 M CB 1.276 33.975 32.600 0.165 0.000 1.651 139 M HN 0.485 nan 8.290 nan 0.000 0.437 140 R N 4.639 125.298 120.500 0.264 0.000 2.532 140 R HA 0.650 4.992 4.340 0.002 0.000 0.295 140 R C -1.128 175.339 176.300 0.278 0.000 0.968 140 R CA -0.835 55.429 56.100 0.275 0.000 0.916 140 R CB 1.632 32.068 30.300 0.227 0.000 1.124 140 R HN 0.621 nan 8.270 nan 0.000 0.463 141 I N 2.025 122.762 120.570 0.278 0.000 2.406 141 I HA 0.388 4.559 4.170 0.002 0.000 0.290 141 I C -0.142 176.020 176.117 0.074 0.000 0.999 141 I CA -0.638 60.773 61.300 0.185 0.000 1.124 141 I CB 1.587 39.648 38.000 0.102 0.000 1.289 141 I HN 0.684 nan 8.210 nan 0.000 0.441 142 A N 7.831 130.737 122.820 0.144 0.000 2.331 142 A HA 0.802 5.124 4.320 0.002 0.000 0.320 142 A C -0.692 176.872 177.584 -0.033 0.000 1.138 142 A CA -0.572 51.485 52.037 0.033 0.000 0.790 142 A CB 1.062 20.092 19.000 0.049 0.000 1.206 142 A HN 0.671 nan 8.150 nan 0.000 0.470 143 L N 2.181 123.316 121.223 -0.147 0.000 2.282 143 L HA 0.567 4.909 4.340 0.002 0.000 0.288 143 L C 1.301 178.135 176.870 -0.060 0.000 1.033 143 L CA 0.242 54.988 54.840 -0.156 0.000 0.807 143 L CB 1.295 43.199 42.059 -0.257 0.000 1.209 143 L HN 1.221 nan 8.230 nan 0.000 0.423 144 G N 2.315 111.109 108.800 -0.011 0.000 2.148 144 G HA2 -0.124 3.837 3.960 0.002 0.000 0.254 144 G HA3 -0.124 3.837 3.960 0.002 0.000 0.254 144 G C 0.286 175.167 174.900 -0.032 0.000 0.981 144 G CA 0.070 45.167 45.100 -0.005 0.000 0.670 144 G HN 1.192 nan 8.290 nan 0.000 0.528 145 G N -1.668 107.097 108.800 -0.059 0.000 2.495 145 G HA2 0.654 4.615 3.960 0.002 0.000 0.294 145 G HA3 0.654 4.615 3.960 0.002 0.000 0.294 145 G C -0.745 174.017 174.900 -0.231 0.000 1.397 145 G CA -0.556 44.467 45.100 -0.127 0.000 0.790 145 G HN 0.746 nan 8.290 nan 0.000 0.486 146 L N -0.749 120.228 121.223 -0.410 0.000 2.376 146 L HA 0.585 4.926 4.340 0.002 0.000 0.267 146 L C 0.552 176.859 176.870 -0.937 0.000 1.035 146 L CA -0.921 53.379 54.840 -0.901 0.000 0.800 146 L CB 1.618 43.105 42.059 -0.954 0.000 1.290 146 L HN 0.364 nan 8.230 nan 0.000 0.462 147 L N 1.447 121.806 121.223 -1.440 0.000 3.017 147 L HA 0.357 4.699 4.340 0.002 0.000 0.255 147 L C -0.732 175.874 176.870 -0.440 0.000 1.247 147 L CA -0.039 54.382 54.840 -0.698 0.000 1.038 147 L CB -0.276 41.528 42.059 -0.425 0.000 1.380 147 L HN 0.442 nan 8.230 nan 0.000 0.548 148 F N -3.396 116.297 119.950 -0.428 0.000 2.686 148 F HA 0.725 5.253 4.527 0.002 0.000 0.311 148 F C -2.966 172.668 175.800 -0.276 0.000 1.128 148 F CA -2.663 55.154 58.000 -0.304 0.000 0.946 148 F CB 0.317 39.127 39.000 -0.315 0.000 1.336 148 F HN -0.284 nan 8.300 nan 0.000 0.457 149 P HA 0.203 nan 4.420 nan 0.000 0.269 149 P C 0.231 177.596 177.300 0.108 0.000 1.209 149 P CA 0.144 63.273 63.100 0.048 0.000 0.776 149 P CB 1.183 32.883 31.700 0.000 0.000 0.876 150 A N 2.083 124.913 122.820 0.018 0.000 2.070 150 A HA -0.149 4.173 4.320 0.002 0.000 0.220 150 A C 1.993 179.593 177.584 0.027 0.000 1.159 150 A CA 1.826 53.876 52.037 0.021 0.000 0.656 150 A CB -1.503 17.487 19.000 -0.016 0.000 0.800 150 A HN 0.606 nan 8.150 nan 0.000 0.453 151 S N -0.066 115.634 115.700 -0.001 0.000 2.500 151 S HA -0.090 4.382 4.470 0.002 0.000 0.239 151 S C 1.342 175.905 174.600 -0.063 0.000 0.989 151 S CA 1.065 59.251 58.200 -0.023 0.000 0.951 151 S CB -0.540 62.641 63.200 -0.032 0.000 0.759 151 S HN 0.637 nan 8.310 nan 0.000 0.523 152 N N 0.656 119.281 118.700 -0.125 0.000 2.353 152 N HA 0.265 5.006 4.740 0.002 0.000 0.185 152 N C 0.165 175.450 175.510 -0.374 0.000 1.098 152 N CA -0.013 52.824 53.050 -0.356 0.000 0.872 152 N CB 0.028 38.048 38.487 -0.777 0.000 0.970 152 N HN 0.439 nan 8.380 nan 0.000 0.467 153 L N 0.950 122.134 121.223 -0.064 0.000 2.476 153 L HA 0.061 4.403 4.340 0.002 0.000 0.264 153 L C 2.016 178.980 176.870 0.156 0.000 1.224 153 L CA -0.089 54.812 54.840 0.103 0.000 0.821 153 L CB 0.702 42.859 42.059 0.162 0.000 1.101 153 L HN -0.043 nan 8.230 nan 0.000 0.488 154 R N 0.538 121.251 120.500 0.354 0.000 2.096 154 R HA -0.055 4.287 4.340 0.002 0.000 0.235 154 R C -0.263 176.119 176.300 0.136 0.000 1.127 154 R CA 1.070 57.310 56.100 0.232 0.000 0.968 154 R CB -0.092 30.356 30.300 0.246 0.000 0.861 154 R HN 0.253 nan 8.270 nan 0.000 0.440 155 L N 1.049 122.353 121.223 0.135 0.000 2.427 155 L HA 0.419 4.761 4.340 0.002 0.000 0.264 155 L C -2.722 174.193 176.870 0.075 0.000 0.989 155 L CA -2.568 52.322 54.840 0.083 0.000 0.865 155 L CB 1.779 43.879 42.059 0.068 0.000 1.209 155 L HN -0.226 nan 8.230 nan 0.000 0.430 156 P HA 0.300 nan 4.420 nan 0.000 0.267 156 P C -1.304 176.016 177.300 0.032 0.000 1.200 156 P CA 0.099 63.223 63.100 0.041 0.000 0.772 156 P CB 0.649 32.362 31.700 0.022 0.000 0.855 157 L N -0.010 121.229 121.223 0.025 0.000 2.403 157 L HA 0.648 4.990 4.340 0.002 0.000 0.253 157 L C -0.881 175.993 176.870 0.005 0.000 1.045 157 L CA -1.132 53.718 54.840 0.017 0.000 0.845 157 L CB 0.569 42.639 42.059 0.018 0.000 1.447 157 L HN -0.053 nan 8.230 nan 0.000 0.411 158 V N 2.251 122.167 119.914 0.004 0.000 2.408 158 V HA 0.274 4.395 4.120 0.002 0.000 0.267 158 V C -1.246 174.844 176.094 -0.006 0.000 1.047 158 V CA -0.733 61.565 62.300 -0.003 0.000 0.937 158 V CB 0.926 32.750 31.823 0.001 0.000 0.999 158 V HN 0.827 nan 8.190 nan 0.000 0.472 159 P HA -0.059 nan 4.420 nan 0.000 0.220 159 P C 0.619 177.909 177.300 -0.016 0.000 1.148 159 P CA 0.630 63.713 63.100 -0.028 0.000 0.803 159 P CB 0.270 31.934 31.700 -0.062 0.000 0.782 160 A N 0.726 123.540 122.820 -0.010 0.000 2.545 160 A HA 0.166 4.487 4.320 0.002 0.000 0.253 160 A C -0.098 177.498 177.584 0.019 0.000 1.074 160 A CA 0.203 52.241 52.037 0.002 0.000 0.760 160 A CB -0.861 18.140 19.000 0.002 0.000 1.005 160 A HN 0.199 nan 8.150 nan 0.000 0.506 161 L N 3.154 124.395 121.223 0.030 0.000 2.345 161 L HA 0.360 4.701 4.340 0.002 0.000 0.274 161 L C -0.468 176.442 176.870 0.067 0.000 0.999 161 L CA -0.318 54.551 54.840 0.048 0.000 0.849 161 L CB 1.544 43.633 42.059 0.050 0.000 1.220 161 L HN 0.688 nan 8.230 nan 0.000 0.422 162 D N 3.813 124.258 120.400 0.076 0.000 2.435 162 D HA 0.533 5.174 4.640 0.002 0.000 0.230 162 D C 0.016 176.382 176.300 0.109 0.000 1.215 162 D CA 0.414 54.476 54.000 0.104 0.000 0.947 162 D CB 0.340 41.200 40.800 0.100 0.000 1.048 162 D HN 0.662 nan 8.370 nan 0.000 0.512 163 G N 1.138 110.002 108.800 0.107 0.000 2.645 163 G HA2 0.492 4.454 3.960 0.002 0.000 0.292 163 G HA3 0.492 4.454 3.960 0.002 0.000 0.292 163 G C -1.261 173.661 174.900 0.037 0.000 1.415 163 G CA -0.472 44.653 45.100 0.043 0.000 0.785 163 G HN 0.460 nan 8.290 nan 0.000 0.483 164 c N -0.790 117.788 118.600 -0.037 0.000 2.529 164 c HA 0.864 5.435 4.570 0.002 0.000 0.329 164 c C -0.445 173.786 174.090 0.235 0.000 1.194 164 c CA -0.502 55.841 56.329 0.024 0.000 1.779 164 c CB 1.018 43.497 42.510 -0.051 0.000 2.322 164 c HN 0.783 nan 8.230 nan 0.000 0.500 165 L N 3.411 124.816 121.223 0.303 0.000 2.408 165 L HA 0.856 5.198 4.340 0.002 0.000 0.268 165 L C -0.312 176.732 176.870 0.289 0.000 0.986 165 L CA -0.040 55.008 54.840 0.347 0.000 0.820 165 L CB 1.035 43.224 42.059 0.217 0.000 1.303 165 L HN 0.947 nan 8.230 nan 0.000 0.411 166 R N 2.691 123.322 120.500 0.217 0.000 2.752 166 R HA 0.629 4.971 4.340 0.002 0.000 0.271 166 R C -0.913 175.379 176.300 -0.012 0.000 1.026 166 R CA -0.955 55.153 56.100 0.014 0.000 0.901 166 R CB 1.037 31.194 30.300 -0.239 0.000 1.243 166 R HN 0.533 nan 8.270 nan 0.000 0.463 167 R N 0.748 121.212 120.500 -0.061 0.000 3.333 167 R HA -0.144 4.197 4.340 0.002 0.000 0.256 167 R C -1.063 175.202 176.300 -0.058 0.000 1.010 167 R CA 1.515 57.568 56.100 -0.078 0.000 0.680 167 R CB -1.614 28.605 30.300 -0.135 0.000 1.102 167 R HN 0.843 nan 8.270 nan 0.000 0.440 168 D N -0.413 119.970 120.400 -0.027 0.000 2.193 168 D HA 0.403 5.044 4.640 0.002 0.000 0.249 168 D C -0.436 175.675 176.300 -0.315 0.000 1.034 168 D CA -0.559 53.346 54.000 -0.158 0.000 0.902 168 D CB 2.079 42.928 40.800 0.082 0.000 1.182 168 D HN 0.017 nan 8.370 nan 0.000 0.436 169 S N 1.216 116.515 115.700 -0.668 0.000 2.689 169 S HA 0.434 4.906 4.470 0.002 0.000 0.274 169 S C -2.159 172.002 174.600 -0.732 0.000 1.176 169 S CA -0.859 57.059 58.200 -0.468 0.000 1.014 169 S CB 0.127 63.164 63.200 -0.271 0.000 1.071 169 S HN 0.452 nan 8.310 nan 0.000 0.478 170 W N 6.444 127.744 121.300 0.001 0.000 2.318 170 W HA 0.636 5.297 4.660 0.002 0.000 0.315 170 W C 0.644 177.075 176.519 -0.148 0.000 1.033 170 W CA -0.744 56.562 57.345 -0.065 0.000 1.275 170 W CB 0.310 29.798 29.460 0.046 0.000 1.250 170 W HN 0.766 nan 8.180 nan 0.000 0.421 171 L N 0.763 121.903 121.223 -0.139 0.000 6.328 171 L HA -0.376 3.966 4.340 0.002 0.000 0.053 171 L C 0.352 177.158 176.870 -0.107 0.000 2.032 171 L CA 1.092 55.770 54.840 -0.270 0.000 1.701 171 L CB -0.760 40.865 42.059 -0.723 0.000 2.706 171 L HN 0.377 nan 8.230 nan 0.000 1.012 172 D N -0.466 119.896 120.400 -0.064 0.000 2.441 172 D HA 0.215 4.857 4.640 0.002 0.000 0.231 172 D C 0.388 176.836 176.300 0.246 0.000 1.073 172 D CA -0.371 53.674 54.000 0.075 0.000 0.850 172 D CB 1.825 42.652 40.800 0.045 0.000 1.062 172 D HN 0.300 nan 8.370 nan 0.000 0.524 173 K N 2.322 122.844 120.400 0.202 0.000 2.152 173 K HA -0.127 4.195 4.320 0.002 0.000 0.206 173 K C 1.550 178.233 176.600 0.140 0.000 1.048 173 K CA 1.532 57.940 56.287 0.200 0.000 0.933 173 K CB 0.109 32.684 32.500 0.125 0.000 0.721 173 K HN 0.469 nan 8.250 nan 0.000 0.447 174 Q N -1.182 118.683 119.800 0.109 0.000 2.291 174 Q HA -0.017 4.324 4.340 0.002 0.000 0.205 174 Q C 1.202 177.260 176.000 0.097 0.000 0.970 174 Q CA 1.217 57.068 55.803 0.079 0.000 0.876 174 Q CB 0.094 28.866 28.738 0.056 0.000 0.935 174 Q HN 0.390 nan 8.270 nan 0.000 0.455 175 A N 0.572 123.492 122.820 0.166 0.000 2.387 175 A HA 0.051 4.372 4.320 0.002 0.000 0.234 175 A C 0.368 178.074 177.584 0.203 0.000 1.253 175 A CA -0.266 51.888 52.037 0.194 0.000 0.894 175 A CB 0.181 19.324 19.000 0.239 0.000 0.963 175 A HN 0.168 nan 8.150 nan 0.000 0.508 176 E N 0.434 120.688 120.200 0.090 0.000 2.265 176 E HA 0.246 4.597 4.350 0.002 0.000 0.272 176 E C 0.440 176.920 176.600 -0.200 0.000 1.067 176 E CA -0.170 56.045 56.400 -0.308 0.000 0.900 176 E CB 0.314 29.826 29.700 -0.313 0.000 1.017 176 E HN 0.509 nan 8.360 nan 0.000 0.431 177 I N 2.555 122.992 120.570 -0.222 0.000 2.400 177 I HA -0.069 4.102 4.170 0.002 0.000 0.248 177 I C 0.589 176.633 176.117 -0.121 0.000 1.109 177 I CA 0.361 61.593 61.300 -0.114 0.000 1.425 177 I CB 0.038 37.998 38.000 -0.068 0.000 1.094 177 I HN 0.415 nan 8.210 nan 0.000 0.425 178 S N -0.242 115.352 115.700 -0.177 0.000 2.587 178 S HA 0.810 5.281 4.470 0.002 0.000 0.269 178 S C -0.928 173.573 174.600 -0.165 0.000 1.154 178 S CA -0.801 57.320 58.200 -0.131 0.000 0.824 178 S CB 2.162 65.312 63.200 -0.083 0.000 1.118 178 S HN 0.152 nan 8.310 nan 0.000 0.462 179 A N 0.827 123.580 122.820 -0.113 0.000 2.449 179 A HA 0.946 5.267 4.320 0.002 0.000 0.302 179 A C -0.504 177.042 177.584 -0.064 0.000 1.048 179 A CA -0.699 51.278 52.037 -0.101 0.000 0.708 179 A CB 1.790 20.739 19.000 -0.085 0.000 1.274 179 A HN 1.029 nan 8.150 nan 0.000 0.410 180 S N -0.609 115.056 115.700 -0.058 0.000 2.627 180 S HA 0.919 5.390 4.470 0.002 0.000 0.283 180 S C -0.608 173.968 174.600 -0.040 0.000 1.127 180 S CA -0.059 58.116 58.200 -0.042 0.000 0.863 180 S CB 1.987 65.165 63.200 -0.038 0.000 1.121 180 S HN 1.929 nan 8.310 nan 0.000 0.479 181 A N 1.423 124.225 122.820 -0.030 0.000 2.455 181 A HA 0.761 5.082 4.320 0.002 0.000 0.300 181 A C -2.535 175.035 177.584 -0.024 0.000 1.040 181 A CA -1.420 50.601 52.037 -0.027 0.000 0.697 181 A CB 0.782 19.771 19.000 -0.018 0.000 1.265 181 A HN 0.560 nan 8.150 nan 0.000 0.407 182 P HA 0.067 nan 4.420 nan 0.000 0.222 182 P C 0.444 177.733 177.300 -0.019 0.000 1.153 182 P CA 1.460 64.545 63.100 -0.025 0.000 0.798 182 P CB 0.112 31.793 31.700 -0.031 0.000 0.796 183 T N -3.500 111.045 114.554 -0.015 0.000 2.841 183 T HA 0.505 4.857 4.350 0.002 0.000 0.296 183 T C -0.329 174.369 174.700 -0.003 0.000 1.166 183 T CA -0.852 61.243 62.100 -0.009 0.000 1.007 183 T CB 1.450 70.312 68.868 -0.010 0.000 1.253 183 T HN -0.036 nan 8.240 nan 0.000 0.511 184 S N 0.524 116.226 115.700 0.003 0.000 2.617 184 S HA 0.556 5.027 4.470 0.002 0.000 0.269 184 S C 0.237 174.851 174.600 0.022 0.000 1.292 184 S CA -1.057 57.150 58.200 0.011 0.000 1.010 184 S CB -0.151 63.056 63.200 0.012 0.000 0.944 184 S HN 0.653 nan 8.310 nan 0.000 0.536 185 L N 1.967 123.209 121.223 0.031 0.000 2.490 185 L HA 0.207 4.548 4.340 0.002 0.000 0.274 185 L C 0.895 177.809 176.870 0.073 0.000 1.201 185 L CA 0.124 54.995 54.840 0.052 0.000 0.869 185 L CB -0.030 42.061 42.059 0.053 0.000 1.123 185 L HN 0.612 nan 8.230 nan 0.000 0.484 186 R N 2.150 122.717 120.500 0.112 0.000 2.294 186 R HA 0.274 4.615 4.340 0.002 0.000 0.319 186 R C -0.181 176.257 176.300 0.231 0.000 0.984 186 R CA -0.538 55.657 56.100 0.159 0.000 0.861 186 R CB 1.701 32.088 30.300 0.145 0.000 1.104 186 R HN 0.584 nan 8.270 nan 0.000 0.451 187 S N 1.768 117.573 115.700 0.174 0.000 2.562 187 S HA 0.068 4.539 4.470 0.002 0.000 0.281 187 S C 0.447 175.126 174.600 0.131 0.000 1.333 187 S CA -0.508 57.767 58.200 0.126 0.000 1.052 187 S CB 0.357 63.612 63.200 0.092 0.000 0.884 187 S HN 0.594 nan 8.310 nan 0.000 0.506 188 c N 0.000 118.581 118.600 -0.032 0.000 2.653 188 c HA 0.000 4.571 4.570 0.002 0.000 0.325 188 c CA 0.000 56.208 56.329 -0.202 0.000 1.963 188 c CB 0.000 42.343 42.510 -0.279 0.000 2.134 188 c HN 0.000 nan 8.230 nan 0.000 0.568