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 3lus_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXRNKNXS TIYQTSATAS AGRNGVVSTE DKLLELNLSY PKEXGGSGTA DATA SEQUENCE TNPEQLFAVG YAACFSNAIL HVAREAKVAL KEAPVTATVG IGPNGQGGFA DATA SEQUENCE LSVALAAHIA LEDEQARQLV TVAHQVCPYS NAVRGNIDVQ VSVNGLAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.601 174.600 0.002 0.000 1.055 -2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 -1 N N 1.223 119.923 118.700 -0.000 0.000 2.594 -1 N HA 0.505 5.245 4.740 0.000 0.000 0.280 -1 N C -0.205 175.303 175.510 -0.003 0.000 1.156 -1 N CA -0.102 52.948 53.050 -0.001 0.000 0.831 -1 N CB 1.611 40.098 38.487 -0.000 0.000 1.379 -1 N HN 0.874 nan 8.380 nan 0.000 0.536 3 N N 1.154 119.854 118.700 -0.001 0.000 2.235 3 N HA 0.104 4.844 4.740 0.000 0.000 0.231 3 N C -0.575 174.932 175.510 -0.004 0.000 1.177 3 N CA -0.167 52.881 53.050 -0.003 0.000 0.874 3 N CB 0.867 39.349 38.487 -0.009 0.000 1.097 3 N HN -0.058 nan 8.380 nan 0.000 0.518 4 K N 1.452 121.851 120.400 -0.001 0.000 2.378 4 K HA 0.059 4.379 4.320 0.000 0.000 0.288 4 K C 0.126 176.727 176.600 0.001 0.000 1.057 4 K CA -0.235 56.051 56.287 -0.002 0.000 0.971 4 K CB 0.225 32.725 32.500 0.000 0.000 0.975 4 K HN 0.127 nan 8.250 nan 0.000 0.475 8 T N 5.945 120.507 114.554 0.014 0.000 2.779 8 T HA 0.349 4.699 4.350 0.000 0.000 0.296 8 T C 1.651 176.375 174.700 0.039 0.000 0.938 8 T CA -0.219 61.893 62.100 0.020 0.000 1.119 8 T CB 0.386 69.255 68.868 0.002 0.000 0.891 8 T HN 0.595 nan 8.240 nan 0.000 0.526 9 I N 1.918 122.526 120.570 0.064 0.000 2.480 9 I HA 0.105 4.275 4.170 0.000 0.000 0.251 9 I C 0.206 176.423 176.117 0.167 0.000 1.124 9 I CA 0.691 62.045 61.300 0.090 0.000 1.444 9 I CB 0.224 38.273 38.000 0.081 0.000 1.098 9 I HN 0.555 nan 8.210 nan 0.000 0.428 10 Y N 0.833 121.134 120.300 0.002 0.000 2.482 10 Y HA 0.495 5.047 4.550 0.003 0.000 0.334 10 Y C -1.102 174.801 175.900 0.004 0.000 1.091 10 Y CA -1.133 56.969 58.100 0.004 0.000 1.027 10 Y CB 1.113 39.577 38.460 0.006 0.000 1.306 10 Y HN -0.067 nan 8.280 nan 0.000 0.446 11 Q N 3.582 123.052 119.800 -0.550 0.000 2.347 11 Q HA 0.649 4.989 4.340 0.000 0.000 0.271 11 Q C -1.741 173.843 176.000 -0.693 0.000 1.064 11 Q CA -0.676 54.822 55.803 -0.510 0.000 0.800 11 Q CB 2.469 31.071 28.738 -0.227 0.000 1.304 11 Q HN 0.863 nan 8.270 nan 0.000 0.438 12 T N 0.908 115.152 114.554 -0.516 0.000 2.900 12 T HA 0.677 5.028 4.350 0.000 0.000 0.303 12 T C -1.429 173.173 174.700 -0.163 0.000 1.142 12 T CA -0.285 61.605 62.100 -0.350 0.000 1.007 12 T CB 1.866 70.523 68.868 -0.352 0.000 1.156 12 T HN 0.471 nan 8.240 nan 0.000 0.490 13 S N 0.990 116.635 115.700 -0.092 0.000 2.548 13 S HA 0.916 5.386 4.470 0.000 0.000 0.286 13 S C -1.154 173.431 174.600 -0.026 0.000 1.098 13 S CA -0.619 57.548 58.200 -0.054 0.000 0.930 13 S CB 1.685 64.856 63.200 -0.048 0.000 1.070 13 S HN 1.082 nan 8.310 nan 0.000 0.480 14 A N 1.598 124.407 122.820 -0.018 0.000 2.515 14 A HA 0.821 5.141 4.320 0.000 0.000 0.298 14 A C -0.858 176.721 177.584 -0.009 0.000 1.059 14 A CA -0.679 51.355 52.037 -0.006 0.000 0.698 14 A CB 1.613 20.616 19.000 0.005 0.000 1.289 14 A HN 0.566 nan 8.150 nan 0.000 0.404 15 T N 1.423 115.973 114.554 -0.007 0.000 2.812 15 T HA 0.690 5.040 4.350 0.000 0.000 0.282 15 T C -0.233 174.462 174.700 -0.009 0.000 0.990 15 T CA 0.099 62.193 62.100 -0.009 0.000 0.960 15 T CB 1.464 70.326 68.868 -0.009 0.000 0.948 15 T HN 1.356 nan 8.240 nan 0.000 0.438 16 A N 2.248 125.062 122.820 -0.012 0.000 2.342 16 A HA 0.755 5.076 4.320 0.000 0.000 0.323 16 A C -0.050 177.523 177.584 -0.018 0.000 1.125 16 A CA -0.743 51.284 52.037 -0.016 0.000 0.785 16 A CB 1.109 20.099 19.000 -0.016 0.000 1.221 16 A HN 0.643 nan 8.150 nan 0.000 0.463 17 S N 1.422 117.108 115.700 -0.024 0.000 2.577 17 S HA 0.575 5.045 4.470 0.000 0.000 0.294 17 S C 0.433 175.007 174.600 -0.043 0.000 1.161 17 S CA -0.069 58.116 58.200 -0.026 0.000 1.143 17 S CB 0.763 63.950 63.200 -0.022 0.000 0.991 17 S HN 1.138 nan 8.310 nan 0.000 0.475 18 A N 2.341 125.131 122.820 -0.050 0.000 2.388 18 A HA 1.022 5.342 4.320 0.000 0.000 0.280 18 A C 0.884 178.397 177.584 -0.119 0.000 1.377 18 A CA 0.069 52.051 52.037 -0.092 0.000 0.863 18 A CB -0.113 18.838 19.000 -0.081 0.000 1.416 18 A HN 1.386 nan 8.150 nan 0.000 0.517 19 G N -1.805 106.847 108.800 -0.247 0.000 2.316 19 G HA2 0.020 3.980 3.960 0.000 0.000 0.349 19 G HA3 0.020 3.980 3.960 0.000 0.000 0.349 19 G C 0.332 174.858 174.900 -0.622 0.000 1.274 19 G CA 0.074 44.991 45.100 -0.305 0.000 1.018 19 G HN 0.642 nan 8.290 nan 0.000 0.486 20 R N -0.031 120.247 120.500 -0.370 0.000 2.120 20 R HA -0.016 4.324 4.340 0.000 0.000 0.234 20 R C 0.934 177.122 176.300 -0.187 0.000 1.123 20 R CA 1.514 57.457 56.100 -0.261 0.000 0.975 20 R CB -0.140 30.165 30.300 0.008 0.000 0.866 20 R HN 0.436 nan 8.270 nan 0.000 0.446 21 N N 0.420 119.037 118.700 -0.138 0.000 2.535 21 N HA 0.100 4.840 4.740 0.000 0.000 0.294 21 N C -0.097 175.355 175.510 -0.096 0.000 1.408 21 N CA -0.031 52.964 53.050 -0.092 0.000 0.927 21 N CB 1.466 39.922 38.487 -0.052 0.000 1.276 21 N HN 0.120 nan 8.380 nan 0.000 0.505 22 G N 0.530 109.248 108.800 -0.138 0.000 2.634 22 G HA2 0.436 4.396 3.960 0.000 0.000 0.255 22 G HA3 0.436 4.396 3.960 0.000 0.000 0.255 22 G C 0.178 175.035 174.900 -0.073 0.000 1.205 22 G CA -0.189 44.846 45.100 -0.109 0.000 0.884 22 G HN 0.054 nan 8.290 nan 0.000 0.549 23 V N -2.474 117.408 119.914 -0.053 0.000 2.925 23 V HA 0.824 4.944 4.120 0.000 0.000 0.311 23 V C -0.695 175.382 176.094 -0.028 0.000 1.104 23 V CA -1.077 61.202 62.300 -0.035 0.000 0.954 23 V CB 1.293 33.101 31.823 -0.025 0.000 1.022 23 V HN 0.982 nan 8.190 nan 0.000 0.427 24 V N 2.684 122.587 119.914 -0.017 0.000 2.841 24 V HA 0.968 5.088 4.120 0.000 0.000 0.310 24 V C -0.412 175.681 176.094 -0.001 0.000 1.090 24 V CA 0.633 62.928 62.300 -0.009 0.000 0.930 24 V CB 2.458 34.278 31.823 -0.005 0.000 1.014 24 V HN 1.827 nan 8.190 nan 0.000 0.425 25 S N 2.723 118.424 115.700 0.001 0.000 2.546 25 S HA 0.687 5.157 4.470 0.000 0.000 0.274 25 S C -0.399 174.207 174.600 0.009 0.000 1.121 25 S CA -0.143 58.060 58.200 0.006 0.000 0.887 25 S CB 1.679 64.882 63.200 0.004 0.000 1.094 25 S HN 1.433 nan 8.310 nan 0.000 0.474 26 T N -0.654 113.910 114.554 0.017 0.000 2.860 26 T HA 0.333 4.683 4.350 0.000 0.000 0.299 26 T C 1.017 175.725 174.700 0.012 0.000 1.045 26 T CA -0.276 61.835 62.100 0.018 0.000 1.071 26 T CB 0.565 69.454 68.868 0.034 0.000 0.985 26 T HN 0.813 nan 8.240 nan 0.000 0.537 27 E N 0.809 121.012 120.200 0.006 0.000 2.114 27 E HA -0.241 4.109 4.350 0.000 0.000 0.199 27 E C 1.232 177.838 176.600 0.010 0.000 1.008 27 E CA 1.785 58.186 56.400 0.003 0.000 0.810 27 E CB -0.081 29.615 29.700 -0.006 0.000 0.739 27 E HN 0.894 nan 8.360 nan 0.000 0.456 28 D N -0.761 119.651 120.400 0.020 0.000 2.325 28 D HA -0.058 4.582 4.640 0.000 0.000 0.225 28 D C 0.000 176.315 176.300 0.024 0.000 1.096 28 D CA 0.082 54.097 54.000 0.025 0.000 0.844 28 D CB 0.234 41.058 40.800 0.039 0.000 0.925 28 D HN -0.051 nan 8.370 nan 0.000 0.513 29 K N -0.129 120.283 120.400 0.021 0.000 3.193 29 K HA -0.214 4.107 4.320 0.000 0.000 0.294 29 K C 1.154 177.767 176.600 0.022 0.000 1.185 29 K CA 0.509 56.807 56.287 0.019 0.000 0.866 29 K CB -2.464 30.044 32.500 0.014 0.000 1.227 29 K HN 0.370 nan 8.250 nan 0.000 0.467 30 L N -0.883 120.359 121.223 0.031 0.000 2.265 30 L HA -0.084 4.256 4.340 0.000 0.000 0.215 30 L C 0.858 177.746 176.870 0.029 0.000 1.117 30 L CA 0.792 55.651 54.840 0.032 0.000 0.782 30 L CB -0.000 42.085 42.059 0.043 0.000 0.914 30 L HN 0.167 nan 8.230 nan 0.000 0.441 31 L N -0.331 120.910 121.223 0.030 0.000 2.528 31 L HA 0.391 4.731 4.340 0.000 0.000 0.267 31 L C -1.163 175.720 176.870 0.021 0.000 0.961 31 L CA -0.118 54.739 54.840 0.028 0.000 0.866 31 L CB 1.856 43.938 42.059 0.038 0.000 1.248 31 L HN -0.065 nan 8.230 nan 0.000 0.404 32 E N 5.700 125.910 120.200 0.016 0.000 2.241 32 E HA 0.703 5.053 4.350 0.000 0.000 0.263 32 E C -1.474 175.130 176.600 0.007 0.000 0.882 32 E CA -0.540 55.866 56.400 0.010 0.000 0.769 32 E CB 2.374 32.078 29.700 0.007 0.000 1.185 32 E HN 0.451 nan 8.360 nan 0.000 0.415 33 L N 2.213 123.438 121.223 0.004 0.000 2.393 33 L HA 0.485 4.825 4.340 0.000 0.000 0.260 33 L C -0.377 176.487 176.870 -0.009 0.000 1.002 33 L CA -1.217 53.624 54.840 0.001 0.000 0.818 33 L CB 1.994 44.057 42.059 0.007 0.000 1.369 33 L HN 0.408 nan 8.230 nan 0.000 0.412 34 N N 1.842 120.535 118.700 -0.013 0.000 2.515 34 N HA 0.651 5.392 4.740 0.000 0.000 0.279 34 N C -0.989 174.501 175.510 -0.033 0.000 1.164 34 N CA -0.291 52.744 53.050 -0.025 0.000 0.982 34 N CB 1.822 40.295 38.487 -0.023 0.000 1.170 34 N HN 0.349 nan 8.380 nan 0.000 0.474 35 L N 0.359 121.547 121.223 -0.058 0.000 2.341 35 L HA 0.561 4.901 4.340 0.000 0.000 0.267 35 L C 0.104 176.900 176.870 -0.123 0.000 1.009 35 L CA -0.623 54.168 54.840 -0.081 0.000 0.819 35 L CB 1.913 43.909 42.059 -0.104 0.000 1.323 35 L HN 0.615 nan 8.230 nan 0.000 0.425 36 S N -0.549 115.076 115.700 -0.125 0.000 2.588 36 S HA 0.635 5.106 4.470 0.000 0.000 0.275 36 S C -1.199 173.318 174.600 -0.138 0.000 1.130 36 S CA -0.916 57.189 58.200 -0.159 0.000 0.855 36 S CB 1.142 64.305 63.200 -0.062 0.000 1.116 36 S HN 0.273 nan 8.310 nan 0.000 0.472 37 Y N 1.914 122.203 120.300 -0.019 0.000 2.397 37 Y HA 0.412 4.959 4.550 -0.004 0.000 0.335 37 Y C -2.003 173.885 175.900 -0.019 0.000 1.213 37 Y CA -1.674 56.409 58.100 -0.028 0.000 1.391 37 Y CB 0.043 38.482 38.460 -0.035 0.000 1.293 37 Y HN 0.468 nan 8.280 nan 0.000 0.557 38 P HA 0.053 nan 4.420 nan 0.000 0.272 38 P C 0.000 177.341 177.300 0.068 0.000 1.230 38 P CA -0.260 62.888 63.100 0.079 0.000 0.788 38 P CB 0.960 32.693 31.700 0.055 0.000 0.949 39 K N 0.030 120.458 120.400 0.047 0.000 2.152 39 K HA -0.130 4.190 4.320 0.000 0.000 0.206 39 K C 0.621 177.235 176.600 0.023 0.000 1.048 39 K CA 1.398 57.706 56.287 0.035 0.000 0.933 39 K CB -0.144 32.372 32.500 0.027 0.000 0.721 39 K HN 0.556 nan 8.250 nan 0.000 0.447 43 G N -0.029 108.830 108.800 0.098 0.000 3.108 43 G HA2 0.543 4.503 3.960 0.000 0.000 0.268 43 G HA3 0.543 4.503 3.960 0.000 0.000 0.268 43 G C 1.059 176.011 174.900 0.088 0.000 1.361 43 G CA 0.641 45.840 45.100 0.164 0.000 1.047 43 G HN 0.704 nan 8.290 nan 0.000 0.540 44 S N -1.812 113.931 115.700 0.071 0.000 2.528 44 S HA 0.261 4.731 4.470 0.000 0.000 0.219 44 S C 1.862 176.481 174.600 0.032 0.000 0.985 44 S CA 1.027 59.251 58.200 0.040 0.000 0.914 44 S CB 0.006 63.221 63.200 0.025 0.000 0.776 44 S HN 2.304 nan 8.310 nan 0.000 0.526 45 G N 2.067 110.891 108.800 0.040 0.000 2.361 45 G HA2 -0.330 3.630 3.960 0.000 0.000 0.294 45 G HA3 -0.330 3.630 3.960 0.000 0.000 0.294 45 G C 0.655 175.566 174.900 0.018 0.000 1.004 45 G CA 0.963 46.082 45.100 0.031 0.000 0.870 45 G HN 0.983 nan 8.290 nan 0.000 0.510 46 T N -4.300 110.260 114.554 0.010 0.000 3.060 46 T HA 0.704 5.054 4.350 0.000 0.000 0.249 46 T C 1.058 175.758 174.700 -0.001 0.000 1.079 46 T CA 1.245 63.347 62.100 0.004 0.000 1.013 46 T CB 0.697 69.566 68.868 0.002 0.000 0.975 46 T HN 1.587 nan 8.240 nan 0.000 0.518 47 A N 0.568 123.385 122.820 -0.006 0.000 2.548 47 A HA 0.812 5.132 4.320 0.000 0.000 0.282 47 A C 0.040 177.622 177.584 -0.003 0.000 1.288 47 A CA -0.590 51.442 52.037 -0.008 0.000 0.748 47 A CB 0.849 19.837 19.000 -0.021 0.000 1.339 47 A HN 0.138 nan 8.150 nan 0.000 0.475 48 T N -0.559 113.995 114.554 -0.001 0.000 2.814 48 T HA 0.564 4.914 4.350 0.000 0.000 0.284 48 T C -0.219 174.484 174.700 0.006 0.000 0.998 48 T CA 0.257 62.364 62.100 0.011 0.000 0.935 48 T CB 0.072 68.954 68.868 0.022 0.000 1.167 48 T HN 1.141 nan 8.240 nan 0.000 0.545 49 N N -0.697 118.018 118.700 0.025 0.000 3.020 49 N HA 0.439 5.180 4.740 0.000 0.000 0.248 49 N C -2.777 172.763 175.510 0.050 0.000 1.480 49 N CA -1.321 51.745 53.050 0.026 0.000 0.874 49 N CB 0.765 39.274 38.487 0.037 0.000 1.433 49 N HN 0.111 nan 8.380 nan 0.000 0.530 50 P HA 0.001 nan 4.420 nan 0.000 0.223 50 P C 0.311 177.679 177.300 0.114 0.000 1.151 50 P CA 1.133 64.271 63.100 0.064 0.000 0.787 50 P CB 0.281 31.995 31.700 0.023 0.000 0.788 51 E N -0.543 119.719 120.200 0.104 0.000 2.112 51 E HA -0.121 4.230 4.350 0.000 0.000 0.190 51 E C 2.127 178.839 176.600 0.188 0.000 0.979 51 E CA 1.010 57.504 56.400 0.156 0.000 0.814 51 E CB -0.676 29.088 29.700 0.107 0.000 0.762 51 E HN 0.346 nan 8.360 nan 0.000 0.460 52 Q N 0.069 119.945 119.800 0.127 0.000 2.084 52 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 52 Q C 2.236 178.315 176.000 0.132 0.000 0.978 52 Q CA 1.052 56.922 55.803 0.110 0.000 0.844 52 Q CB -0.177 28.605 28.738 0.073 0.000 0.898 52 Q HN 0.280 nan 8.270 nan 0.000 0.426 53 L N -0.463 120.849 121.223 0.147 0.000 2.083 53 L HA -0.182 4.158 4.340 0.000 0.000 0.209 53 L C 2.282 179.301 176.870 0.249 0.000 1.083 53 L CA 0.905 55.842 54.840 0.163 0.000 0.752 53 L CB -0.381 41.765 42.059 0.145 0.000 0.899 53 L HN 0.179 nan 8.230 nan 0.000 0.433 54 F N 0.667 120.700 119.950 0.139 0.000 2.134 54 F HA -0.217 4.313 4.527 0.004 0.000 0.299 54 F C 2.413 178.359 175.800 0.243 0.000 1.097 54 F CA 1.107 59.238 58.000 0.219 0.000 1.264 54 F CB -0.379 38.725 39.000 0.175 0.000 1.001 54 F HN 0.009 nan 8.300 nan 0.000 0.479 55 A N -0.456 122.470 122.820 0.177 0.000 1.877 55 A HA -0.131 4.189 4.320 0.000 0.000 0.216 55 A C 2.362 179.937 177.584 -0.014 0.000 1.186 55 A CA 1.971 54.035 52.037 0.046 0.000 0.620 55 A CB -1.354 17.692 19.000 0.078 0.000 0.822 55 A HN 0.233 nan 8.150 nan 0.000 0.443 56 V N -0.175 119.753 119.914 0.024 0.000 2.358 56 V HA -0.159 3.961 4.120 0.000 0.000 0.246 56 V C 2.784 178.850 176.094 -0.047 0.000 1.047 56 V CA 1.976 64.276 62.300 0.001 0.000 1.035 56 V CB -1.271 30.571 31.823 0.032 0.000 0.658 56 V HN 0.626 nan 8.190 nan 0.000 0.452 57 G N -2.092 106.687 108.800 -0.036 0.000 2.404 57 G HA2 -0.287 3.673 3.960 0.000 0.000 0.215 57 G HA3 -0.287 3.673 3.960 0.000 0.000 0.215 57 G C 1.639 176.167 174.900 -0.619 0.000 1.174 57 G CA 0.936 45.947 45.100 -0.148 0.000 0.780 57 G HN 0.542 nan 8.290 nan 0.000 0.537 58 Y N 1.308 121.117 120.300 -0.818 0.000 2.200 58 Y HA -0.008 4.543 4.550 0.001 0.000 0.290 58 Y C 3.134 178.778 175.900 -0.427 0.000 1.137 58 Y CA 0.714 58.292 58.100 -0.871 0.000 1.163 58 Y CB 0.089 38.129 38.460 -0.700 0.000 0.988 58 Y HN 0.300 nan 8.280 nan 0.000 0.518 59 A N 0.428 123.171 122.820 -0.128 0.000 1.883 59 A HA -0.268 4.052 4.320 0.000 0.000 0.217 59 A C 2.318 179.880 177.584 -0.036 0.000 1.186 59 A CA 1.990 53.978 52.037 -0.082 0.000 0.624 59 A CB -1.357 17.604 19.000 -0.066 0.000 0.822 59 A HN 0.558 nan 8.150 nan 0.000 0.444 60 A N -1.361 121.411 122.820 -0.079 0.000 1.877 60 A HA -0.193 4.127 4.320 0.000 0.000 0.216 60 A C 2.415 179.959 177.584 -0.067 0.000 1.186 60 A CA 1.681 53.680 52.037 -0.063 0.000 0.620 60 A CB -1.424 17.537 19.000 -0.065 0.000 0.822 60 A HN 0.742 nan 8.150 nan 0.000 0.443 61 C N -1.840 117.374 119.300 -0.145 0.000 2.413 61 C HA -0.111 4.349 4.460 0.000 0.000 0.276 61 C C 2.410 177.433 174.990 0.055 0.000 1.236 61 C CA 1.289 60.241 59.018 -0.110 0.000 1.735 61 C CB -1.493 26.027 27.740 -0.365 0.000 2.031 61 C HN 0.622 nan 8.230 nan 0.000 0.474 62 F N 1.010 120.936 119.950 -0.039 0.000 2.146 62 F HA -0.027 4.500 4.527 0.001 0.000 0.298 62 F C 2.744 178.527 175.800 -0.029 0.000 1.096 62 F CA 1.917 59.918 58.000 0.002 0.000 1.275 62 F CB -0.777 38.193 39.000 -0.051 0.000 1.008 62 F HN 0.246 nan 8.300 nan 0.000 0.480 63 S N 0.039 115.752 115.700 0.021 0.000 2.365 63 S HA -0.316 4.154 4.470 0.000 0.000 0.225 63 S C 2.041 176.589 174.600 -0.088 0.000 1.039 63 S CA 2.066 60.229 58.200 -0.061 0.000 1.033 63 S CB -0.737 62.454 63.200 -0.015 0.000 0.887 63 S HN 0.578 nan 8.310 nan 0.000 0.447 64 N N 0.739 119.406 118.700 -0.055 0.000 2.166 64 N HA 0.036 4.776 4.740 0.000 0.000 0.186 64 N C 1.752 177.239 175.510 -0.039 0.000 1.019 64 N CA 1.368 54.393 53.050 -0.042 0.000 0.856 64 N CB -0.518 37.946 38.487 -0.038 0.000 0.993 64 N HN 0.456 nan 8.380 nan 0.000 0.426 65 A N 0.447 123.219 122.820 -0.081 0.000 1.902 65 A HA -0.097 4.223 4.320 0.000 0.000 0.217 65 A C 2.209 179.738 177.584 -0.091 0.000 1.181 65 A CA 1.135 53.134 52.037 -0.063 0.000 0.623 65 A CB -0.762 18.184 19.000 -0.091 0.000 0.818 65 A HN 0.378 nan 8.150 nan 0.000 0.443 66 I N -0.377 120.046 120.570 -0.246 0.000 2.179 66 I HA -0.276 3.895 4.170 0.000 0.000 0.242 66 I C 2.368 178.427 176.117 -0.097 0.000 1.088 66 I CA 1.256 62.426 61.300 -0.216 0.000 1.357 66 I CB -0.360 37.470 38.000 -0.284 0.000 1.051 66 I HN 0.284 nan 8.210 nan 0.000 0.409 67 L N -0.185 121.001 121.223 -0.063 0.000 2.083 67 L HA -0.267 4.073 4.340 0.000 0.000 0.209 67 L C 2.696 179.571 176.870 0.008 0.000 1.083 67 L CA 1.497 56.322 54.840 -0.026 0.000 0.752 67 L CB -0.862 41.188 42.059 -0.015 0.000 0.899 67 L HN 0.364 nan 8.230 nan 0.000 0.433 68 H N -0.302 118.729 119.070 -0.065 0.000 2.321 68 H HA -0.133 4.424 4.556 0.001 0.000 0.300 68 H C 2.048 177.350 175.328 -0.044 0.000 1.087 68 H CA 1.984 58.004 56.048 -0.047 0.000 1.319 68 H CB -0.076 29.662 29.762 -0.041 0.000 1.379 68 H HN 0.008 nan 8.280 nan 0.000 0.501 69 V N 0.833 120.667 119.914 -0.135 0.000 2.427 69 V HA -0.177 3.943 4.120 0.000 0.000 0.248 69 V C 2.748 178.758 176.094 -0.139 0.000 1.051 69 V CA 1.430 63.620 62.300 -0.183 0.000 1.048 69 V CB -1.211 30.564 31.823 -0.080 0.000 0.666 69 V HN 0.699 nan 8.190 nan 0.000 0.456 70 A N -0.005 122.756 122.820 -0.098 0.000 1.933 70 A HA -0.242 4.079 4.320 0.000 0.000 0.218 70 A C 2.422 179.959 177.584 -0.079 0.000 1.175 70 A CA 1.974 53.966 52.037 -0.075 0.000 0.628 70 A CB -0.525 18.441 19.000 -0.058 0.000 0.814 70 A HN 0.473 nan 8.150 nan 0.000 0.444 71 R N -0.623 119.822 120.500 -0.092 0.000 2.066 71 R HA -0.133 4.207 4.340 0.000 0.000 0.232 71 R C 1.883 178.119 176.300 -0.107 0.000 1.131 71 R CA 1.534 57.584 56.100 -0.084 0.000 0.955 71 R CB -0.157 30.099 30.300 -0.073 0.000 0.851 71 R HN 0.387 nan 8.270 nan 0.000 0.432 72 E N 0.200 120.296 120.200 -0.172 0.000 2.110 72 E HA -0.120 4.230 4.350 0.000 0.000 0.193 72 E C 1.463 178.004 176.600 -0.099 0.000 0.988 72 E CA 1.362 57.668 56.400 -0.157 0.000 0.804 72 E CB -0.169 29.391 29.700 -0.234 0.000 0.745 72 E HN 0.424 nan 8.360 nan 0.000 0.458 73 A N 0.368 123.133 122.820 -0.091 0.000 2.251 73 A HA 0.028 4.348 4.320 0.000 0.000 0.209 73 A C 0.407 177.963 177.584 -0.047 0.000 1.187 73 A CA 0.109 52.110 52.037 -0.061 0.000 0.823 73 A CB -0.288 18.678 19.000 -0.055 0.000 0.846 73 A HN 0.179 nan 8.150 nan 0.000 0.486 74 K N -0.868 119.503 120.400 -0.049 0.000 3.035 74 K HA -0.130 4.190 4.320 0.000 0.000 0.262 74 K C -0.684 175.897 176.600 -0.031 0.000 1.024 74 K CA 0.637 56.903 56.287 -0.036 0.000 0.748 74 K CB -2.023 30.459 32.500 -0.029 0.000 1.247 74 K HN 0.265 nan 8.250 nan 0.000 0.482 75 V N 1.083 120.976 119.914 -0.035 0.000 2.383 75 V HA 0.374 4.494 4.120 0.000 0.000 0.275 75 V C 0.672 176.749 176.094 -0.028 0.000 1.036 75 V CA -0.350 61.932 62.300 -0.029 0.000 0.889 75 V CB 1.443 33.247 31.823 -0.032 0.000 0.985 75 V HN 0.377 nan 8.190 nan 0.000 0.459 76 A N 6.717 129.524 122.820 -0.021 0.000 2.396 76 A HA 0.619 4.939 4.320 0.000 0.000 0.279 76 A C -0.710 176.863 177.584 -0.018 0.000 1.165 76 A CA -0.052 51.974 52.037 -0.019 0.000 0.824 76 A CB -0.242 18.749 19.000 -0.015 0.000 1.100 76 A HN 0.599 nan 8.150 nan 0.000 0.516 77 L N 2.742 123.953 121.223 -0.020 0.000 2.362 77 L HA 0.410 4.750 4.340 0.000 0.000 0.275 77 L C 1.138 178.000 176.870 -0.014 0.000 0.998 77 L CA -0.027 54.802 54.840 -0.018 0.000 0.820 77 L CB 1.830 43.875 42.059 -0.024 0.000 1.270 77 L HN 0.791 nan 8.230 nan 0.000 0.415 78 K N 1.683 122.077 120.400 -0.010 0.000 2.228 78 K HA 0.039 4.359 4.320 0.000 0.000 0.202 78 K C -0.267 176.328 176.600 -0.008 0.000 1.051 78 K CA 0.670 56.952 56.287 -0.008 0.000 0.960 78 K CB 0.577 33.074 32.500 -0.006 0.000 0.743 78 K HN 0.793 nan 8.250 nan 0.000 0.458 79 E N -1.921 118.274 120.200 -0.008 0.000 2.403 79 E HA 0.427 4.778 4.350 0.000 0.000 0.280 79 E C -1.842 174.753 176.600 -0.007 0.000 1.101 79 E CA -1.019 55.378 56.400 -0.006 0.000 0.856 79 E CB 1.096 30.796 29.700 0.000 0.000 1.303 79 E HN -0.079 nan 8.360 nan 0.000 0.441 80 A N 1.625 124.440 122.820 -0.008 0.000 3.127 80 A HA 0.509 4.830 4.320 0.000 0.000 0.319 80 A C -2.717 174.870 177.584 0.006 0.000 1.104 80 A CA -1.311 50.717 52.037 -0.016 0.000 0.802 80 A CB 0.453 19.421 19.000 -0.054 0.000 1.193 80 A HN 0.324 nan 8.150 nan 0.000 0.479 81 P HA 0.297 nan 4.420 nan 0.000 0.267 81 P C -0.490 176.857 177.300 0.078 0.000 1.209 81 P CA 0.300 63.457 63.100 0.095 0.000 0.763 81 P CB 1.220 33.026 31.700 0.176 0.000 0.816 82 V N 4.057 124.003 119.914 0.054 0.000 2.577 82 V HA 0.326 4.446 4.120 0.000 0.000 0.303 82 V C 0.002 176.105 176.094 0.014 0.000 1.042 82 V CA -0.366 61.936 62.300 0.004 0.000 0.872 82 V CB 2.344 34.207 31.823 0.067 0.000 0.998 82 V HN 0.389 nan 8.190 nan 0.000 0.423 83 T N 4.442 118.992 114.554 -0.006 0.000 2.749 83 T HA 0.652 5.002 4.350 0.000 0.000 0.287 83 T C 0.086 174.735 174.700 -0.085 0.000 0.970 83 T CA -0.183 61.921 62.100 0.007 0.000 0.980 83 T CB 1.308 70.230 68.868 0.091 0.000 0.924 83 T HN 0.895 nan 8.240 nan 0.000 0.456 84 A N 3.393 126.152 122.820 -0.102 0.000 2.260 84 A HA 0.650 4.970 4.320 0.000 0.000 0.314 84 A C 0.322 177.862 177.584 -0.073 0.000 1.257 84 A CA -0.643 51.296 52.037 -0.163 0.000 0.871 84 A CB 0.434 19.303 19.000 -0.218 0.000 1.166 84 A HN 0.680 nan 8.150 nan 0.000 0.522 85 T N 2.507 117.021 114.554 -0.066 0.000 2.772 85 T HA 0.513 4.864 4.350 0.000 0.000 0.288 85 T C -0.480 174.238 174.700 0.031 0.000 0.994 85 T CA -0.234 61.862 62.100 -0.008 0.000 0.951 85 T CB 0.903 69.764 68.868 -0.011 0.000 0.933 85 T HN 0.409 nan 8.240 nan 0.000 0.447 86 V N 2.845 122.807 119.914 0.080 0.000 2.487 86 V HA 0.820 4.940 4.120 0.000 0.000 0.298 86 V C 0.563 176.722 176.094 0.109 0.000 1.028 86 V CA -0.726 61.660 62.300 0.144 0.000 0.860 86 V CB 1.902 33.877 31.823 0.252 0.000 0.991 86 V HN 0.994 nan 8.190 nan 0.000 0.427 87 G N 3.348 112.207 108.800 0.098 0.000 2.473 87 G HA2 0.811 4.772 3.960 0.000 0.000 0.321 87 G HA3 0.811 4.772 3.960 0.000 0.000 0.321 87 G C -1.416 173.530 174.900 0.077 0.000 1.200 87 G CA -0.631 44.514 45.100 0.076 0.000 0.963 87 G HN 0.729 nan 8.290 nan 0.000 0.483 88 I N 0.487 121.099 120.570 0.069 0.000 2.582 88 I HA 0.831 5.001 4.170 0.000 0.000 0.292 88 I C 0.044 176.226 176.117 0.108 0.000 1.066 88 I CA -0.509 60.838 61.300 0.079 0.000 1.053 88 I CB 2.113 40.139 38.000 0.043 0.000 1.241 88 I HN 0.826 nan 8.210 nan 0.000 0.421 89 G N 5.897 114.795 108.800 0.163 0.000 2.608 89 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 89 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 89 G C -3.291 171.734 174.900 0.208 0.000 1.425 89 G CA -0.890 44.319 45.100 0.182 0.000 0.787 89 G HN 0.363 nan 8.290 nan 0.000 0.484 90 P HA 0.162 nan 4.420 nan 0.000 0.272 90 P C -0.204 177.018 177.300 -0.130 0.000 1.223 90 P CA -0.253 62.746 63.100 -0.168 0.000 0.784 90 P CB 1.178 32.777 31.700 -0.169 0.000 0.923 91 N N 0.783 119.364 118.700 -0.198 0.000 2.280 91 N HA 0.085 4.825 4.740 0.000 0.000 0.192 91 N C 1.262 176.711 175.510 -0.103 0.000 1.109 91 N CA 0.414 53.396 53.050 -0.113 0.000 0.855 91 N CB -0.488 37.944 38.487 -0.091 0.000 0.974 91 N HN 0.670 nan 8.380 nan 0.000 0.482 92 G N 0.114 108.839 108.800 -0.126 0.000 2.205 92 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 92 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 92 G C 0.575 175.424 174.900 -0.086 0.000 0.980 92 G CA 0.524 45.570 45.100 -0.090 0.000 0.632 92 G HN 0.501 nan 8.290 nan 0.000 0.533 93 Q N -0.651 119.087 119.800 -0.104 0.000 2.171 93 Q HA 0.436 4.776 4.340 0.000 0.000 0.218 93 Q C 1.652 177.587 176.000 -0.108 0.000 0.822 93 Q CA 0.535 56.286 55.803 -0.088 0.000 0.987 93 Q CB 1.406 30.103 28.738 -0.067 0.000 1.144 93 Q HN 1.500 nan 8.270 nan 0.000 0.494 94 G N 0.404 109.106 108.800 -0.162 0.000 2.179 94 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 94 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 94 G C 0.316 175.055 174.900 -0.267 0.000 0.990 94 G CA -0.310 44.681 45.100 -0.182 0.000 0.646 94 G HN 0.554 nan 8.290 nan 0.000 0.517 95 G N -0.969 107.644 108.800 -0.313 0.000 3.107 95 G HA2 0.789 4.749 3.960 0.000 0.000 0.232 95 G HA3 0.789 4.749 3.960 0.000 0.000 0.232 95 G C -0.899 173.607 174.900 -0.657 0.000 1.339 95 G CA -1.133 43.767 45.100 -0.333 0.000 1.033 95 G HN 0.366 nan 8.290 nan 0.000 0.567 96 F N -0.658 119.277 119.950 -0.024 0.000 2.577 96 F HA 0.763 5.287 4.527 -0.005 0.000 0.318 96 F C 0.464 176.246 175.800 -0.030 0.000 1.065 96 F CA -0.646 57.339 58.000 -0.025 0.000 0.929 96 F CB 2.641 41.626 39.000 -0.025 0.000 1.237 96 F HN 0.648 nan 8.300 nan 0.000 0.468 97 A N 2.089 124.997 122.820 0.147 0.000 2.498 97 A HA 0.859 5.179 4.320 0.000 0.000 0.298 97 A C -1.548 176.076 177.584 0.067 0.000 1.075 97 A CA -0.701 51.376 52.037 0.067 0.000 0.714 97 A CB 1.351 20.370 19.000 0.031 0.000 1.299 97 A HN 0.739 nan 8.150 nan 0.000 0.407 98 L N 1.517 122.757 121.223 0.028 0.000 2.360 98 L HA 0.629 4.969 4.340 0.000 0.000 0.271 98 L C 0.594 177.506 176.870 0.070 0.000 1.057 98 L CA -0.490 54.374 54.840 0.039 0.000 0.803 98 L CB 1.909 43.955 42.059 -0.021 0.000 1.207 98 L HN 0.855 nan 8.230 nan 0.000 0.445 99 S N 1.189 116.942 115.700 0.089 0.000 2.532 99 S HA 0.851 5.321 4.470 0.000 0.000 0.301 99 S C -0.810 173.860 174.600 0.118 0.000 1.083 99 S CA -0.718 57.535 58.200 0.088 0.000 1.025 99 S CB 2.173 65.409 63.200 0.061 0.000 1.056 99 S HN 0.262 nan 8.310 nan 0.000 0.494 100 V N 1.080 121.057 119.914 0.106 0.000 2.733 100 V HA 0.831 4.952 4.120 0.000 0.000 0.306 100 V C -0.253 175.827 176.094 -0.023 0.000 1.084 100 V CA -0.592 61.760 62.300 0.086 0.000 0.905 100 V CB 1.630 33.572 31.823 0.198 0.000 1.010 100 V HN 1.307 nan 8.190 nan 0.000 0.424 101 A N 5.238 128.008 122.820 -0.083 0.000 2.350 101 A HA 0.968 5.289 4.320 0.000 0.000 0.324 101 A C -1.150 176.275 177.584 -0.265 0.000 1.118 101 A CA -0.570 51.377 52.037 -0.150 0.000 0.783 101 A CB 1.231 20.176 19.000 -0.091 0.000 1.236 101 A HN 0.798 nan 8.150 nan 0.000 0.457 102 L N 1.919 122.919 121.223 -0.371 0.000 2.343 102 L HA 0.662 5.002 4.340 0.000 0.000 0.278 102 L C 0.161 176.841 176.870 -0.316 0.000 0.996 102 L CA -0.490 54.065 54.840 -0.476 0.000 0.831 102 L CB 1.929 43.425 42.059 -0.939 0.000 1.232 102 L HN 0.780 nan 8.230 nan 0.000 0.413 103 A N 3.072 125.747 122.820 -0.243 0.000 2.277 103 A HA 0.824 5.144 4.320 0.000 0.000 0.318 103 A C -0.042 177.266 177.584 -0.460 0.000 1.339 103 A CA -0.401 51.480 52.037 -0.261 0.000 0.875 103 A CB 1.001 19.916 19.000 -0.142 0.000 1.158 103 A HN 0.719 nan 8.150 nan 0.000 0.514 104 A N 2.954 125.551 122.820 -0.373 0.000 2.310 104 A HA 0.692 5.013 4.320 0.000 0.000 0.299 104 A C -0.351 176.914 177.584 -0.533 0.000 1.147 104 A CA -0.499 51.328 52.037 -0.351 0.000 0.818 104 A CB 0.324 19.279 19.000 -0.076 0.000 1.096 104 A HN 0.842 nan 8.150 nan 0.000 0.495 105 H N 3.161 122.235 119.070 0.007 0.000 2.866 105 H HA 0.448 5.004 4.556 0.000 0.000 0.287 105 H C -0.563 174.761 175.328 -0.007 0.000 1.106 105 H CA -0.142 55.905 56.048 -0.002 0.000 1.396 105 H CB 0.536 30.295 29.762 -0.005 0.000 1.469 105 H HN 0.761 nan 8.280 nan 0.000 0.500 106 I N -1.369 119.236 120.570 0.058 0.000 3.108 106 I HA 0.783 4.953 4.170 0.000 0.000 0.312 106 I C -0.280 175.849 176.117 0.020 0.000 1.095 106 I CA -1.408 59.907 61.300 0.026 0.000 1.000 106 I CB 2.420 40.415 38.000 -0.009 0.000 1.229 106 I HN 0.352 nan 8.210 nan 0.000 0.454 107 A N 4.226 127.051 122.820 0.009 0.000 3.168 107 A HA 0.661 4.981 4.320 0.000 0.000 0.260 107 A C -0.565 177.018 177.584 -0.002 0.000 1.598 107 A CA -0.150 51.890 52.037 0.005 0.000 1.285 107 A CB -0.846 18.155 19.000 0.002 0.000 1.149 107 A HN 0.639 nan 8.150 nan 0.000 0.630 108 L N -0.057 121.165 121.223 -0.001 0.000 2.643 108 L HA 0.520 4.861 4.340 0.000 0.000 0.256 108 L C -0.895 175.974 176.870 -0.002 0.000 0.931 108 L CA -0.195 54.642 54.840 -0.005 0.000 0.895 108 L CB 1.738 43.789 42.059 -0.012 0.000 1.430 108 L HN 0.647 nan 8.230 nan 0.000 0.419 109 E N 1.593 121.792 120.200 -0.001 0.000 2.446 109 E HA 0.667 5.017 4.350 0.000 0.000 0.267 109 E C -1.135 175.466 176.600 0.001 0.000 0.955 109 E CA -0.948 55.453 56.400 0.001 0.000 0.842 109 E CB 1.197 30.899 29.700 0.004 0.000 1.504 109 E HN 0.560 nan 8.360 nan 0.000 0.438 110 D N 0.007 120.408 120.400 0.003 0.000 3.565 110 D HA -0.191 4.450 4.640 0.000 0.000 0.257 110 D C 0.913 177.215 176.300 0.003 0.000 1.938 110 D CA 1.175 55.177 54.000 0.003 0.000 1.130 110 D CB -0.459 40.343 40.800 0.003 0.000 0.859 110 D HN 0.645 nan 8.370 nan 0.000 1.039 111 E N 0.357 120.560 120.200 0.004 0.000 2.209 111 E HA -0.173 4.177 4.350 0.000 0.000 0.196 111 E C 2.097 178.699 176.600 0.004 0.000 0.993 111 E CA 1.310 57.713 56.400 0.005 0.000 0.819 111 E CB -0.180 29.524 29.700 0.006 0.000 0.745 111 E HN 0.443 nan 8.360 nan 0.000 0.477 112 Q N 0.264 120.064 119.800 0.000 0.000 2.050 112 Q HA -0.090 4.251 4.340 0.000 0.000 0.202 112 Q C 2.250 178.247 176.000 -0.005 0.000 0.980 112 Q CA 1.585 57.386 55.803 -0.003 0.000 0.840 112 Q CB -0.244 28.490 28.738 -0.006 0.000 0.898 112 Q HN 0.254 nan 8.270 nan 0.000 0.424 113 A N 1.439 124.256 122.820 -0.005 0.000 1.902 113 A HA -0.222 4.099 4.320 0.000 0.000 0.217 113 A C 2.081 179.664 177.584 -0.002 0.000 1.181 113 A CA 1.520 53.552 52.037 -0.008 0.000 0.623 113 A CB -0.563 18.433 19.000 -0.006 0.000 0.818 113 A HN 0.239 nan 8.150 nan 0.000 0.443 114 R N -0.443 120.061 120.500 0.006 0.000 2.081 114 R HA -0.191 4.149 4.340 0.000 0.000 0.235 114 R C 2.304 178.617 176.300 0.021 0.000 1.131 114 R CA 1.942 58.052 56.100 0.016 0.000 0.960 114 R CB -0.315 29.996 30.300 0.017 0.000 0.856 114 R HN 0.703 nan 8.270 nan 0.000 0.436 115 Q N 0.269 120.077 119.800 0.014 0.000 2.079 115 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 115 Q C 2.239 178.246 176.000 0.012 0.000 0.974 115 Q CA 1.493 57.305 55.803 0.016 0.000 0.840 115 Q CB -0.067 28.676 28.738 0.008 0.000 0.898 115 Q HN 0.355 nan 8.270 nan 0.000 0.430 116 L N -0.132 121.089 121.223 -0.002 0.000 2.072 116 L HA -0.136 4.204 4.340 0.000 0.000 0.205 116 L C 2.019 178.875 176.870 -0.023 0.000 1.079 116 L CA 0.849 55.677 54.840 -0.019 0.000 0.752 116 L CB 0.023 42.062 42.059 -0.033 0.000 0.906 116 L HN 0.023 nan 8.230 nan 0.000 0.436 117 V N -0.823 119.083 119.914 -0.014 0.000 2.591 117 V HA -0.205 3.916 4.120 0.000 0.000 0.249 117 V C 2.461 178.608 176.094 0.088 0.000 1.053 117 V CA 1.956 64.250 62.300 -0.009 0.000 1.068 117 V CB -0.648 31.180 31.823 0.009 0.000 0.689 117 V HN 0.499 nan 8.190 nan 0.000 0.462 118 T N 0.317 114.927 114.554 0.094 0.000 2.746 118 T HA -0.171 4.179 4.350 0.000 0.000 0.267 118 T C 1.983 176.768 174.700 0.142 0.000 1.039 118 T CA 1.669 63.855 62.100 0.143 0.000 1.142 118 T CB -0.229 68.697 68.868 0.096 0.000 0.866 118 T HN 0.297 nan 8.240 nan 0.000 0.444 119 V N 1.758 121.719 119.914 0.079 0.000 2.295 119 V HA -0.170 3.951 4.120 0.000 0.000 0.246 119 V C 2.919 179.064 176.094 0.086 0.000 1.049 119 V CA 1.666 64.005 62.300 0.066 0.000 1.024 119 V CB -1.256 30.585 31.823 0.030 0.000 0.648 119 V HN 0.535 nan 8.190 nan 0.000 0.447 120 A N -0.587 122.261 122.820 0.047 0.000 1.940 120 A HA -0.316 4.004 4.320 0.000 0.000 0.219 120 A C 2.134 179.822 177.584 0.173 0.000 1.176 120 A CA 2.355 54.391 52.037 -0.001 0.000 0.631 120 A CB -0.828 18.011 19.000 -0.269 0.000 0.814 120 A HN 0.707 nan 8.150 nan 0.000 0.446 121 H N -0.359 118.833 119.070 0.204 0.000 2.495 121 H HA 0.027 4.583 4.556 0.000 0.000 0.287 121 H C 2.038 177.499 175.328 0.222 0.000 1.033 121 H CA 1.611 57.883 56.048 0.373 0.000 1.307 121 H CB 0.026 29.997 29.762 0.348 0.000 1.401 121 H HN 0.487 nan 8.280 nan 0.000 0.555 122 Q N -0.206 119.672 119.800 0.131 0.000 2.187 122 Q HA -0.033 4.307 4.340 0.000 0.000 0.199 122 Q C 2.340 178.375 176.000 0.057 0.000 0.957 122 Q CA 1.448 57.273 55.803 0.037 0.000 0.857 122 Q CB 0.199 28.966 28.738 0.048 0.000 0.929 122 Q HN 0.573 nan 8.270 nan 0.000 0.453 123 V N -2.042 117.930 119.914 0.096 0.000 2.992 123 V HA 0.111 4.231 4.120 0.000 0.000 0.250 123 V C 1.339 177.489 176.094 0.093 0.000 1.090 123 V CA -0.181 62.172 62.300 0.087 0.000 1.101 123 V CB -0.440 31.447 31.823 0.106 0.000 0.743 123 V HN 0.262 nan 8.190 nan 0.000 0.468 124 C N 4.531 123.922 119.300 0.152 0.000 2.590 124 C HA 0.265 4.725 4.460 0.000 0.000 0.411 124 C C 0.205 175.294 174.990 0.164 0.000 1.420 124 C CA -0.216 58.916 59.018 0.189 0.000 1.643 124 C CB 0.639 28.604 27.740 0.375 0.000 2.528 124 C HN 0.551 nan 8.230 nan 0.000 0.606 125 P HA -0.123 nan 4.420 nan 0.000 0.218 125 P C 1.063 178.437 177.300 0.124 0.000 1.149 125 P CA 1.769 64.942 63.100 0.123 0.000 0.817 125 P CB -0.092 31.684 31.700 0.128 0.000 0.785 126 Y N 0.601 120.832 120.300 -0.115 0.000 2.224 126 Y HA -0.146 4.406 4.550 0.003 0.000 0.289 126 Y C 2.818 178.561 175.900 -0.263 0.000 1.146 126 Y CA 1.165 59.063 58.100 -0.336 0.000 1.182 126 Y CB -0.536 37.377 38.460 -0.912 0.000 0.983 126 Y HN -0.026 nan 8.280 nan 0.000 0.524 127 S N 0.020 115.802 115.700 0.136 0.000 2.368 127 S HA -0.168 4.302 4.470 0.000 0.000 0.224 127 S C 1.676 176.313 174.600 0.062 0.000 1.029 127 S CA 1.134 59.464 58.200 0.216 0.000 0.988 127 S CB -0.297 63.072 63.200 0.282 0.000 0.838 127 S HN 0.490 nan 8.310 nan 0.000 0.462 128 N N 1.902 120.627 118.700 0.041 0.000 2.244 128 N HA 0.008 4.748 4.740 0.000 0.000 0.183 128 N C 1.801 177.312 175.510 0.002 0.000 1.016 128 N CA 1.141 54.197 53.050 0.010 0.000 0.866 128 N CB -0.472 38.024 38.487 0.015 0.000 0.980 128 N HN 0.416 nan 8.380 nan 0.000 0.430 129 A N 0.708 123.522 122.820 -0.009 0.000 1.933 129 A HA -0.088 4.233 4.320 0.000 0.000 0.218 129 A C 2.159 179.738 177.584 -0.009 0.000 1.175 129 A CA 1.741 53.758 52.037 -0.035 0.000 0.628 129 A CB -0.412 18.528 19.000 -0.100 0.000 0.814 129 A HN 0.231 nan 8.150 nan 0.000 0.444 130 V N -3.046 116.890 119.914 0.035 0.000 3.621 130 V HA 0.327 4.447 4.120 0.000 0.000 0.285 130 V C 0.740 176.876 176.094 0.070 0.000 1.346 130 V CA 0.083 62.425 62.300 0.070 0.000 1.104 130 V CB -0.999 30.920 31.823 0.159 0.000 0.913 130 V HN 0.368 nan 8.190 nan 0.000 0.432 131 R N 1.698 122.225 120.500 0.045 0.000 2.537 131 R HA 0.400 4.740 4.340 0.000 0.000 0.281 131 R C 1.519 177.837 176.300 0.030 0.000 0.988 131 R CA 1.581 57.700 56.100 0.031 0.000 1.077 131 R CB -0.110 30.189 30.300 -0.002 0.000 0.932 131 R HN 0.915 nan 8.270 nan 0.000 0.409 132 G N 2.934 111.757 108.800 0.038 0.000 2.304 132 G HA2 -0.427 3.533 3.960 0.000 0.000 0.252 132 G HA3 -0.427 3.533 3.960 0.000 0.000 0.252 132 G C 0.746 175.664 174.900 0.031 0.000 1.014 132 G CA 0.791 45.910 45.100 0.031 0.000 0.619 132 G HN 0.701 nan 8.290 nan 0.000 0.525 133 N N -0.255 118.466 118.700 0.035 0.000 2.333 133 N HA 0.324 5.064 4.740 0.000 0.000 0.183 133 N C 0.745 176.282 175.510 0.045 0.000 1.030 133 N CA 0.578 53.646 53.050 0.030 0.000 0.867 133 N CB 0.373 38.871 38.487 0.018 0.000 1.027 133 N HN 0.437 nan 8.380 nan 0.000 0.435 134 I N 0.976 121.590 120.570 0.073 0.000 2.359 134 I HA 0.090 4.260 4.170 0.000 0.000 0.294 134 I C -0.769 175.409 176.117 0.102 0.000 0.987 134 I CA -0.631 60.726 61.300 0.095 0.000 1.225 134 I CB 1.493 39.582 38.000 0.150 0.000 1.366 134 I HN 0.027 nan 8.210 nan 0.000 0.466 135 D N 6.812 127.261 120.400 0.081 0.000 2.468 135 D HA 0.156 4.796 4.640 0.000 0.000 0.218 135 D C -0.479 175.866 176.300 0.075 0.000 1.155 135 D CA -0.259 53.787 54.000 0.077 0.000 0.924 135 D CB 0.599 41.430 40.800 0.052 0.000 1.029 135 D HN 0.067 nan 8.370 nan 0.000 0.515 136 V N 4.736 124.715 119.914 0.107 0.000 2.479 136 V HA 0.032 4.152 4.120 0.000 0.000 0.281 136 V C 0.622 176.690 176.094 -0.042 0.000 1.031 136 V CA -0.241 62.090 62.300 0.051 0.000 1.038 136 V CB 0.901 32.793 31.823 0.115 0.000 0.981 136 V HN 0.411 nan 8.190 nan 0.000 0.478 137 Q N 4.484 124.235 119.800 -0.081 0.000 2.389 137 Q HA 0.304 4.644 4.340 0.000 0.000 0.244 137 Q C -0.479 175.412 176.000 -0.182 0.000 1.056 137 Q CA -0.105 55.641 55.803 -0.095 0.000 0.908 137 Q CB 1.183 29.885 28.738 -0.060 0.000 1.273 137 Q HN 0.556 nan 8.270 nan 0.000 0.471 138 V N 2.390 122.177 119.914 -0.212 0.000 2.427 138 V HA 0.528 4.648 4.120 0.000 0.000 0.286 138 V C 0.279 176.282 176.094 -0.151 0.000 1.034 138 V CA -0.454 61.677 62.300 -0.281 0.000 0.893 138 V CB 1.558 33.138 31.823 -0.405 0.000 0.982 138 V HN 0.800 nan 8.190 nan 0.000 0.452 139 S N 3.614 119.233 115.700 -0.134 0.000 2.569 139 S HA 0.855 5.325 4.470 0.000 0.000 0.280 139 S C -1.171 173.383 174.600 -0.076 0.000 1.111 139 S CA -0.761 57.390 58.200 -0.082 0.000 0.887 139 S CB 2.104 65.263 63.200 -0.068 0.000 1.095 139 S HN 0.407 nan 8.310 nan 0.000 0.476 140 V N 2.766 122.653 119.914 -0.046 0.000 2.483 140 V HA 0.500 4.621 4.120 0.000 0.000 0.297 140 V C -0.532 175.553 176.094 -0.016 0.000 1.027 140 V CA -0.883 61.392 62.300 -0.042 0.000 0.855 140 V CB 0.851 32.664 31.823 -0.018 0.000 0.995 140 V HN 1.039 nan 8.190 nan 0.000 0.424 141 N N 3.840 122.541 118.700 0.000 0.000 2.735 141 N HA -0.207 4.534 4.740 0.000 0.000 0.248 141 N C 1.160 176.703 175.510 0.056 0.000 1.083 141 N CA 1.698 54.784 53.050 0.061 0.000 0.703 141 N CB -1.224 37.288 38.487 0.042 0.000 1.005 141 N HN 1.602 nan 8.380 nan 0.000 0.550 142 G N -1.973 106.858 108.800 0.052 0.000 2.199 142 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 142 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 142 G C -0.068 174.840 174.900 0.013 0.000 0.982 142 G CA 0.553 45.676 45.100 0.039 0.000 0.632 142 G HN 0.427 nan 8.290 nan 0.000 0.529 143 L N 0.752 121.978 121.223 0.004 0.000 2.334 143 L HA 0.788 5.128 4.340 0.000 0.000 0.276 143 L C 1.079 177.943 176.870 -0.010 0.000 1.014 143 L CA -0.743 54.096 54.840 -0.001 0.000 0.815 143 L CB 1.787 43.848 42.059 0.003 0.000 1.268 143 L HN 0.304 nan 8.230 nan 0.000 0.428 144 A N 2.397 125.211 122.820 -0.010 0.000 2.587 144 A HA 0.149 4.470 4.320 0.000 0.000 0.233 144 A C -0.181 177.397 177.584 -0.010 0.000 1.049 144 A CA -0.031 51.998 52.037 -0.015 0.000 0.754 144 A CB 0.090 19.086 19.000 -0.007 0.000 0.977 144 A HN 0.578 nan 8.150 nan 0.000 0.509 145 L N 0.000 121.213 121.223 -0.016 0.000 2.949 145 L HA 0.000 4.340 4.340 0.000 0.000 0.249 145 L CA 0.000 54.840 54.840 0.001 0.000 0.813 145 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502