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 2gyc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 I N 0.861 121.442 120.570 0.017 0.000 2.700 2 I HA 0.086 4.255 4.170 -0.001 0.000 0.261 2 I C 0.721 176.867 176.117 0.049 0.000 1.219 2 I CA 1.582 62.910 61.300 0.047 0.000 1.463 2 I CB 0.322 38.367 38.000 0.075 0.000 1.092 2 I HN 0.752 nan 8.210 nan 0.000 0.452 3 G N -0.181 108.636 108.800 0.029 0.000 2.325 3 G HA2 0.359 4.319 3.960 -0.001 0.000 0.297 3 G HA3 0.359 4.319 3.960 -0.001 0.000 0.297 3 G C -2.077 172.852 174.900 0.049 0.000 1.448 3 G CA -0.607 44.539 45.100 0.077 0.000 0.838 3 G HN 0.052 nan 8.290 nan 0.000 0.579 4 L N -0.640 120.678 121.223 0.158 0.000 2.299 4 L HA 0.959 5.299 4.340 -0.001 0.000 0.268 4 L C -0.388 176.509 176.870 0.044 0.000 1.012 4 L CA -0.897 54.011 54.840 0.113 0.000 0.816 4 L CB 2.145 44.396 42.059 0.319 0.000 1.355 4 L HN 0.649 nan 8.230 nan 0.000 0.457 5 V N 0.166 120.065 119.914 -0.025 0.000 2.971 5 V HA 0.945 5.065 4.120 -0.001 0.000 0.309 5 V C -0.134 175.930 176.094 -0.050 0.000 1.130 5 V CA -0.061 62.195 62.300 -0.073 0.000 0.964 5 V CB 1.604 33.311 31.823 -0.194 0.000 1.029 5 V HN 0.988 nan 8.190 nan 0.000 0.427 6 G N 1.884 110.660 108.800 -0.040 0.000 2.684 6 G HA2 0.655 4.615 3.960 -0.001 0.000 0.290 6 G HA3 0.655 4.615 3.960 -0.001 0.000 0.290 6 G C -1.868 173.020 174.900 -0.021 0.000 1.425 6 G CA -0.724 44.363 45.100 -0.022 0.000 0.822 6 G HN 0.377 nan 8.290 nan 0.000 0.482 7 K N 0.811 121.204 120.400 -0.010 0.000 2.159 7 K HA 0.322 4.641 4.320 -0.001 0.000 0.266 7 K C -0.049 176.545 176.600 -0.010 0.000 0.975 7 K CA -0.763 55.519 56.287 -0.009 0.000 0.865 7 K CB 2.281 34.778 32.500 -0.005 0.000 1.087 7 K HN 0.594 nan 8.250 nan 0.000 0.446 8 K N 2.015 122.408 120.400 -0.011 0.000 2.412 8 K HA 0.061 4.380 4.320 -0.001 0.000 0.281 8 K C 0.437 177.032 176.600 -0.009 0.000 1.027 8 K CA -0.079 56.201 56.287 -0.012 0.000 0.989 8 K CB 0.571 33.063 32.500 -0.012 0.000 0.935 8 K HN 0.253 nan 8.250 nan 0.000 0.475 9 V N 2.843 122.751 119.914 -0.009 0.000 2.599 9 V HA 0.302 4.422 4.120 -0.001 0.000 0.237 9 V C 1.022 177.112 176.094 -0.007 0.000 1.081 9 V CA 0.997 63.294 62.300 -0.006 0.000 1.107 9 V CB 0.273 32.093 31.823 -0.005 0.000 0.808 9 V HN 1.040 nan 8.190 nan 0.000 0.486 10 G N -0.832 107.963 108.800 -0.008 0.000 2.435 10 G HA2 0.469 4.428 3.960 -0.001 0.000 0.296 10 G HA3 0.469 4.428 3.960 -0.001 0.000 0.296 10 G C -1.630 173.264 174.900 -0.009 0.000 1.240 10 G CA -0.275 44.820 45.100 -0.008 0.000 0.872 10 G HN 0.069 nan 8.290 nan 0.000 0.480 11 M N 1.863 121.459 119.600 -0.007 0.000 2.142 11 M HA 0.562 5.042 4.480 -0.001 0.000 0.299 11 M C 0.332 176.630 176.300 -0.004 0.000 0.960 11 M CA -0.402 54.894 55.300 -0.007 0.000 0.920 11 M CB 1.681 34.277 32.600 -0.007 0.000 1.541 11 M HN 1.003 nan 8.290 nan 0.000 0.429 12 T N 1.566 116.119 114.554 -0.002 0.000 2.412 12 T HA 0.743 5.093 4.350 -0.001 0.000 0.202 12 T C -0.421 174.283 174.700 0.007 0.000 0.848 12 T CA -0.734 61.368 62.100 0.002 0.000 1.196 12 T CB 1.139 70.009 68.868 0.003 0.000 2.323 12 T HN 0.741 nan 8.240 nan 0.000 0.482 13 R N -0.378 120.131 120.500 0.015 0.000 2.825 13 R HA 0.424 4.764 4.340 -0.001 0.000 0.274 13 R C -2.511 173.815 176.300 0.042 0.000 1.026 13 R CA -0.626 55.491 56.100 0.029 0.000 0.867 13 R CB 1.231 31.552 30.300 0.035 0.000 1.268 13 R HN 0.637 nan 8.270 nan 0.000 0.491 14 I N 3.720 124.325 120.570 0.059 0.000 2.563 14 I HA 0.222 4.392 4.170 -0.001 0.000 0.281 14 I C -0.670 175.513 176.117 0.109 0.000 1.110 14 I CA -0.698 60.643 61.300 0.067 0.000 1.073 14 I CB 1.105 39.118 38.000 0.023 0.000 1.215 14 I HN 0.512 nan 8.210 nan 0.000 0.460 15 F N 6.096 126.040 119.950 -0.010 0.000 2.487 15 F HA 0.280 4.807 4.527 -0.001 0.000 0.364 15 F C 0.787 176.582 175.800 -0.008 0.000 1.126 15 F CA 0.390 58.385 58.000 -0.009 0.000 1.135 15 F CB 0.523 39.519 39.000 -0.007 0.000 1.127 15 F HN 0.455 nan 8.300 nan 0.000 0.559 16 T N 4.538 118.820 114.554 -0.452 0.000 2.902 16 T HA 0.230 4.579 4.350 -0.001 0.000 0.283 16 T C 1.186 175.505 174.700 -0.635 0.000 1.009 16 T CA -0.428 61.418 62.100 -0.422 0.000 1.051 16 T CB 0.990 69.732 68.868 -0.210 0.000 0.999 16 T HN 0.788 nan 8.240 nan 0.000 0.474 17 E N 2.090 122.032 120.200 -0.430 0.000 2.033 17 E HA -0.099 4.251 4.350 -0.001 0.000 0.199 17 E C 0.161 176.613 176.600 -0.248 0.000 1.011 17 E CA 1.115 57.313 56.400 -0.336 0.000 0.815 17 E CB 0.021 29.617 29.700 -0.174 0.000 0.755 17 E HN 0.683 nan 8.360 nan 0.000 0.451 18 D N -0.319 119.977 120.400 -0.172 0.000 2.362 18 D HA 0.182 4.822 4.640 -0.001 0.000 0.242 18 D C 0.919 177.151 176.300 -0.114 0.000 1.132 18 D CA 1.003 54.935 54.000 -0.113 0.000 0.907 18 D CB 1.253 42.005 40.800 -0.079 0.000 1.195 18 D HN 0.307 nan 8.370 nan 0.000 0.429 19 G N 0.296 109.055 108.800 -0.069 0.000 2.559 19 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.282 19 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.282 19 G C -0.200 174.682 174.900 -0.030 0.000 1.177 19 G CA 0.288 45.361 45.100 -0.046 0.000 0.960 19 G HN 1.024 nan 8.290 nan 0.000 0.540 20 V N -0.191 119.712 119.914 -0.019 0.000 3.216 20 V HA 0.575 4.694 4.120 -0.001 0.000 0.273 20 V C 0.457 176.624 176.094 0.121 0.000 1.664 20 V CA 0.882 63.221 62.300 0.066 0.000 1.021 20 V CB 1.478 33.348 31.823 0.078 0.000 1.250 20 V HN 2.556 nan 8.190 nan 0.000 0.463 21 S N 4.098 119.986 115.700 0.314 0.000 2.558 21 S HA 0.497 4.966 4.470 -0.001 0.000 0.293 21 S C -0.542 174.142 174.600 0.140 0.000 1.292 21 S CA 0.334 58.734 58.200 0.334 0.000 1.063 21 S CB 0.619 63.993 63.200 0.291 0.000 0.831 21 S HN 1.719 nan 8.310 nan 0.000 0.499 22 I N 2.379 123.011 120.570 0.104 0.000 2.731 22 I HA 0.435 4.605 4.170 -0.001 0.000 0.289 22 I C -2.924 173.216 176.117 0.038 0.000 1.399 22 I CA -1.932 59.399 61.300 0.052 0.000 1.048 22 I CB 1.905 39.925 38.000 0.033 0.000 1.345 22 I HN 0.480 nan 8.210 nan 0.000 0.425 23 P HA 0.210 nan 4.420 nan 0.000 0.265 23 P C -1.302 176.002 177.300 0.007 0.000 1.187 23 P CA 0.010 63.118 63.100 0.014 0.000 0.766 23 P CB 0.428 32.132 31.700 0.006 0.000 0.820 24 V N 2.906 122.822 119.914 0.004 0.000 2.656 24 V HA 0.320 4.440 4.120 -0.001 0.000 0.307 24 V C 0.028 176.116 176.094 -0.010 0.000 1.051 24 V CA -0.473 61.824 62.300 -0.006 0.000 0.893 24 V CB 2.267 34.087 31.823 -0.006 0.000 0.999 24 V HN 0.416 nan 8.190 nan 0.000 0.426 25 T N 3.812 118.356 114.554 -0.018 0.000 2.744 25 T HA 0.419 4.769 4.350 -0.001 0.000 0.291 25 T C -0.063 174.623 174.700 -0.023 0.000 0.957 25 T CA -0.235 61.854 62.100 -0.019 0.000 1.002 25 T CB 1.146 70.001 68.868 -0.022 0.000 0.919 25 T HN 0.387 nan 8.240 nan 0.000 0.468 26 V N 5.772 125.676 119.914 -0.018 0.000 2.488 26 V HA 0.315 4.435 4.120 -0.001 0.000 0.277 26 V C 0.035 176.117 176.094 -0.020 0.000 1.046 26 V CA -0.462 61.827 62.300 -0.018 0.000 0.986 26 V CB 0.401 32.218 31.823 -0.011 0.000 0.989 26 V HN 0.682 nan 8.190 nan 0.000 0.475 27 I N 3.883 124.439 120.570 -0.025 0.000 2.499 27 I HA 0.381 4.551 4.170 -0.001 0.000 0.288 27 I C 0.188 176.296 176.117 -0.015 0.000 1.048 27 I CA -0.767 60.519 61.300 -0.023 0.000 1.062 27 I CB 1.946 39.925 38.000 -0.035 0.000 1.238 27 I HN 0.642 nan 8.210 nan 0.000 0.426 28 E N 5.007 125.205 120.200 -0.005 0.000 2.104 28 E HA 0.252 4.602 4.350 -0.001 0.000 0.278 28 E C -0.272 176.336 176.600 0.014 0.000 1.127 28 E CA -0.169 56.236 56.400 0.008 0.000 0.897 28 E CB 0.961 30.670 29.700 0.015 0.000 1.043 28 E HN 0.441 nan 8.360 nan 0.000 0.410 29 V N 1.400 121.326 119.914 0.019 0.000 2.250 29 V HA 0.350 4.469 4.120 -0.001 0.000 0.268 29 V C 0.033 176.158 176.094 0.051 0.000 1.043 29 V CA -0.656 61.664 62.300 0.034 0.000 0.814 29 V CB 0.458 32.305 31.823 0.039 0.000 1.072 29 V HN 0.465 nan 8.190 nan 0.000 0.451 30 E N 3.046 123.280 120.200 0.056 0.000 3.388 30 E HA 0.821 5.170 4.350 -0.001 0.000 0.271 30 E C 0.400 177.021 176.600 0.035 0.000 0.808 30 E CA -0.656 55.776 56.400 0.055 0.000 1.710 30 E CB 0.837 30.587 29.700 0.085 0.000 1.831 30 E HN 0.802 nan 8.360 nan 0.000 0.541 31 A N 0.573 123.286 122.820 -0.178 0.000 2.316 31 A HA 0.331 4.650 4.320 -0.001 0.000 0.284 31 A C -0.448 176.896 177.584 -0.400 0.000 1.115 31 A CA -0.187 51.706 52.037 -0.239 0.000 0.812 31 A CB 0.007 18.867 19.000 -0.232 0.000 1.064 31 A HN 0.495 nan 8.150 nan 0.000 0.489 32 N N -0.022 118.550 118.700 -0.212 0.000 2.471 32 N HA 0.623 5.363 4.740 -0.001 0.000 0.288 32 N C -0.852 174.602 175.510 -0.094 0.000 1.220 32 N CA -0.782 52.191 53.050 -0.129 0.000 0.893 32 N CB 1.404 39.876 38.487 -0.024 0.000 1.256 32 N HN 0.591 nan 8.380 nan 0.000 0.534 33 R N 0.990 121.496 120.500 0.010 0.000 2.655 33 R HA 0.213 4.553 4.340 -0.001 0.000 0.261 33 R C -1.247 175.104 176.300 0.086 0.000 1.624 33 R CA -0.329 55.785 56.100 0.023 0.000 1.655 33 R CB 0.876 31.182 30.300 0.010 0.000 1.356 33 R HN 0.254 nan 8.270 nan 0.000 0.684 34 V N 1.710 121.675 119.914 0.085 0.000 2.409 34 V HA -0.069 4.051 4.120 -0.001 0.000 0.270 34 V C 1.624 177.742 176.094 0.040 0.000 1.019 34 V CA 0.846 63.211 62.300 0.107 0.000 1.066 34 V CB 1.015 32.888 31.823 0.084 0.000 1.021 34 V HN 0.573 nan 8.190 nan 0.000 0.476 35 T N 4.169 118.746 114.554 0.039 0.000 2.937 35 T HA 0.080 4.429 4.350 -0.001 0.000 0.260 35 T C 0.713 175.397 174.700 -0.027 0.000 1.051 35 T CA 1.176 63.277 62.100 0.002 0.000 1.141 35 T CB 0.161 69.031 68.868 0.004 0.000 0.879 35 T HN 0.756 nan 8.240 nan 0.000 0.459 36 Q N -0.143 119.645 119.800 -0.021 0.000 2.626 36 Q HA 0.604 4.944 4.340 -0.001 0.000 0.300 36 Q C -1.661 174.322 176.000 -0.028 0.000 0.988 36 Q CA -1.117 54.658 55.803 -0.046 0.000 0.761 36 Q CB 2.806 31.521 28.738 -0.039 0.000 1.494 36 Q HN 0.229 nan 8.270 nan 0.000 0.439 37 V N -2.018 117.868 119.914 -0.047 0.000 2.709 37 V HA 0.688 4.807 4.120 -0.001 0.000 0.308 37 V C -1.186 174.908 176.094 -0.000 0.000 1.062 37 V CA -0.816 61.477 62.300 -0.012 0.000 0.901 37 V CB 1.831 33.625 31.823 -0.048 0.000 1.003 37 V HN 0.687 nan 8.190 nan 0.000 0.425 38 K N 2.709 123.125 120.400 0.027 0.000 2.339 38 K HA 0.488 4.807 4.320 -0.001 0.000 0.264 38 K C -1.125 175.504 176.600 0.049 0.000 0.986 38 K CA -0.362 55.941 56.287 0.027 0.000 0.866 38 K CB 1.350 33.859 32.500 0.014 0.000 1.103 38 K HN 1.011 nan 8.250 nan 0.000 0.441 39 D N 4.012 124.444 120.400 0.053 0.000 2.177 39 D HA 0.238 4.877 4.640 -0.001 0.000 0.247 39 D C -0.666 175.675 176.300 0.069 0.000 1.063 39 D CA -0.484 53.560 54.000 0.074 0.000 0.867 39 D CB 0.776 41.631 40.800 0.092 0.000 1.168 39 D HN 0.251 nan 8.370 nan 0.000 0.445 40 L N 2.169 123.431 121.223 0.065 0.000 2.334 40 L HA 0.751 5.091 4.340 -0.001 0.000 0.272 40 L C 0.246 177.139 176.870 0.039 0.000 1.020 40 L CA -1.016 53.851 54.840 0.046 0.000 0.812 40 L CB 0.941 43.021 42.059 0.035 0.000 1.264 40 L HN 0.557 nan 8.230 nan 0.000 0.439 41 A N 2.002 124.832 122.820 0.016 0.000 2.311 41 A HA 0.645 4.965 4.320 -0.001 0.000 0.334 41 A C -0.171 177.385 177.584 -0.046 0.000 1.139 41 A CA -0.548 51.478 52.037 -0.019 0.000 0.830 41 A CB 0.469 19.446 19.000 -0.039 0.000 1.234 41 A HN 0.756 nan 8.150 nan 0.000 0.483 42 N N 1.234 119.883 118.700 -0.085 0.000 3.170 42 N HA 0.295 5.035 4.740 -0.001 0.000 0.305 42 N C -1.617 173.811 175.510 -0.136 0.000 1.499 42 N CA -0.188 52.790 53.050 -0.121 0.000 1.110 42 N CB 0.453 38.841 38.487 -0.166 0.000 1.390 42 N HN 0.513 nan 8.380 nan 0.000 0.508 43 D N 0.769 121.117 120.400 -0.088 0.000 2.385 43 D HA 0.291 4.931 4.640 -0.001 0.000 0.260 43 D C 1.490 177.755 176.300 -0.058 0.000 1.326 43 D CA 0.575 54.533 54.000 -0.069 0.000 1.023 43 D CB -0.012 40.765 40.800 -0.038 0.000 1.083 43 D HN 0.454 nan 8.370 nan 0.000 0.517 44 G N 2.271 111.011 108.800 -0.100 0.000 3.377 44 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.304 44 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.304 44 G C 0.293 175.046 174.900 -0.245 0.000 1.366 44 G CA 0.115 45.184 45.100 -0.052 0.000 1.020 44 G HN 0.511 nan 8.290 nan 0.000 0.621 45 Y N 1.161 121.458 120.300 -0.005 0.000 2.810 45 Y HA 0.516 5.066 4.550 -0.000 0.000 0.244 45 Y C 0.706 176.607 175.900 0.002 0.000 1.092 45 Y CA 0.017 58.116 58.100 -0.002 0.000 1.130 45 Y CB 0.802 39.263 38.460 0.002 0.000 1.219 45 Y HN 0.574 nan 8.280 nan 0.000 0.616 46 R N 1.234 121.784 120.500 0.084 0.000 2.599 46 R HA 0.840 5.180 4.340 -0.001 0.000 0.295 46 R C -0.548 175.767 176.300 0.025 0.000 0.963 46 R CA -0.718 55.417 56.100 0.059 0.000 0.883 46 R CB 1.196 31.526 30.300 0.050 0.000 1.171 46 R HN 0.196 nan 8.270 nan 0.000 0.450 47 A N 4.203 127.040 122.820 0.028 0.000 2.440 47 A HA 0.417 4.736 4.320 -0.001 0.000 0.251 47 A C -0.561 177.033 177.584 0.015 0.000 1.089 47 A CA -0.176 51.872 52.037 0.019 0.000 0.779 47 A CB 0.294 19.309 19.000 0.026 0.000 1.022 47 A HN 0.639 nan 8.150 nan 0.000 0.492 48 I N 1.328 121.905 120.570 0.012 0.000 2.649 48 I HA 0.224 4.394 4.170 -0.001 0.000 0.289 48 I C -0.282 175.847 176.117 0.019 0.000 1.222 48 I CA -0.285 61.022 61.300 0.012 0.000 1.046 48 I CB 2.067 40.071 38.000 0.006 0.000 1.272 48 I HN 0.845 nan 8.210 nan 0.000 0.425 49 Q N 6.365 126.178 119.800 0.021 0.000 2.281 49 Q HA 0.315 4.655 4.340 -0.001 0.000 0.267 49 Q C -0.301 175.721 176.000 0.038 0.000 1.053 49 Q CA -0.466 55.354 55.803 0.029 0.000 0.905 49 Q CB 1.406 30.155 28.738 0.019 0.000 1.195 49 Q HN 0.575 nan 8.270 nan 0.000 0.398 50 V N 3.014 122.963 119.914 0.059 0.000 2.231 50 V HA -0.064 4.056 4.120 -0.001 0.000 0.240 50 V C 1.141 177.275 176.094 0.066 0.000 1.039 50 V CA 1.958 64.309 62.300 0.084 0.000 0.998 50 V CB -0.396 31.520 31.823 0.155 0.000 0.639 50 V HN 1.088 nan 8.190 nan 0.000 0.451 51 T N -3.518 111.071 114.554 0.058 0.000 2.787 51 T HA 0.498 4.848 4.350 -0.001 0.000 0.297 51 T C -0.683 174.032 174.700 0.025 0.000 1.221 51 T CA -0.317 61.805 62.100 0.037 0.000 1.006 51 T CB 2.030 70.918 68.868 0.034 0.000 1.328 51 T HN 0.209 nan 8.240 nan 0.000 0.509 52 T N -0.295 114.266 114.554 0.012 0.000 2.848 52 T HA 0.673 5.023 4.350 -0.001 0.000 0.285 52 T C 0.095 174.787 174.700 -0.012 0.000 0.995 52 T CA -0.272 61.827 62.100 -0.002 0.000 0.970 52 T CB 0.667 69.530 68.868 -0.009 0.000 0.976 52 T HN 1.154 nan 8.240 nan 0.000 0.441 53 G N 2.999 111.777 108.800 -0.036 0.000 2.329 53 G HA2 0.634 4.594 3.960 -0.001 0.000 0.309 53 G HA3 0.634 4.594 3.960 -0.001 0.000 0.309 53 G C 0.207 175.057 174.900 -0.082 0.000 1.110 53 G CA -0.209 44.855 45.100 -0.061 0.000 0.923 53 G HN 1.015 nan 8.290 nan 0.000 0.430 54 A N 3.096 125.888 122.820 -0.046 0.000 2.450 54 A HA 0.607 4.926 4.320 -0.001 0.000 0.281 54 A C 1.703 179.260 177.584 -0.045 0.000 1.372 54 A CA -0.487 51.525 52.037 -0.040 0.000 0.886 54 A CB 0.498 19.489 19.000 -0.015 0.000 1.462 54 A HN 0.466 nan 8.150 nan 0.000 0.514 55 K N -0.222 120.165 120.400 -0.021 0.000 2.211 55 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 55 K C 0.345 176.965 176.600 0.034 0.000 1.047 55 K CA 1.551 57.836 56.287 -0.004 0.000 0.935 55 K CB -0.266 32.236 32.500 0.004 0.000 0.728 55 K HN 0.536 nan 8.250 nan 0.000 0.452 56 K N -0.599 119.823 120.400 0.038 0.000 2.731 56 K HA 0.372 4.692 4.320 -0.001 0.000 0.257 56 K C -1.991 174.642 176.600 0.056 0.000 1.032 56 K CA -0.155 56.171 56.287 0.065 0.000 0.983 56 K CB 1.343 33.871 32.500 0.047 0.000 1.248 56 K HN -0.036 nan 8.250 nan 0.000 0.484 57 A N 3.850 126.719 122.820 0.082 0.000 2.667 57 A HA 0.273 4.593 4.320 -0.001 0.000 0.291 57 A C -0.935 176.702 177.584 0.088 0.000 1.123 57 A CA -0.739 51.336 52.037 0.063 0.000 0.832 57 A CB 0.569 19.593 19.000 0.039 0.000 1.396 57 A HN 0.796 nan 8.150 nan 0.000 0.401 58 N N 0.333 119.071 118.700 0.063 0.000 2.467 58 N HA -0.002 4.737 4.740 -0.001 0.000 0.184 58 N C 1.488 177.017 175.510 0.031 0.000 1.106 58 N CA 0.396 53.477 53.050 0.051 0.000 0.892 58 N CB 0.135 38.634 38.487 0.020 0.000 0.969 58 N HN 0.607 nan 8.380 nan 0.000 0.454 59 R N 0.579 121.096 120.500 0.028 0.000 2.275 59 R HA 0.078 4.418 4.340 -0.001 0.000 0.199 59 R C 1.124 177.433 176.300 0.015 0.000 0.989 59 R CA 0.519 56.629 56.100 0.016 0.000 1.016 59 R CB -0.068 30.241 30.300 0.015 0.000 0.918 59 R HN 0.230 nan 8.270 nan 0.000 0.473 60 V N -4.937 114.993 119.914 0.028 0.000 3.307 60 V HA 0.183 4.302 4.120 -0.001 0.000 0.244 60 V C 1.796 177.910 176.094 0.034 0.000 1.196 60 V CA 0.971 63.286 62.300 0.024 0.000 1.132 60 V CB -0.085 31.754 31.823 0.025 0.000 0.875 60 V HN 0.191 nan 8.190 nan 0.000 0.468 61 T N 0.043 114.644 114.554 0.078 0.000 2.904 61 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 61 T C 1.848 176.570 174.700 0.038 0.000 1.059 61 T CA 2.213 64.388 62.100 0.126 0.000 1.137 61 T CB -0.265 68.755 68.868 0.253 0.000 0.879 61 T HN 0.626 nan 8.240 nan 0.000 0.467 62 K N 0.489 120.888 120.400 -0.001 0.000 2.001 62 K HA -0.025 4.295 4.320 -0.001 0.000 0.208 62 K C -0.755 175.778 176.600 -0.112 0.000 1.048 62 K CA 1.302 57.563 56.287 -0.044 0.000 0.932 62 K CB -0.718 31.761 32.500 -0.035 0.000 0.715 62 K HN 0.290 nan 8.250 nan 0.000 0.437 63 P HA -0.182 nan 4.420 nan 0.000 0.216 63 P C 0.722 177.728 177.300 -0.490 0.000 1.150 63 P CA 1.257 64.153 63.100 -0.340 0.000 0.837 63 P CB 0.025 31.631 31.700 -0.156 0.000 0.786 64 E N -0.119 119.982 120.200 -0.166 0.000 2.085 64 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 64 E C 0.806 177.396 176.600 -0.016 0.000 0.994 64 E CA 0.545 56.923 56.400 -0.037 0.000 0.801 64 E CB -0.316 29.413 29.700 0.049 0.000 0.743 64 E HN 0.097 nan 8.360 nan 0.000 0.453 65 A N -0.947 121.842 122.820 -0.053 0.000 2.280 65 A HA 0.464 4.784 4.320 -0.001 0.000 0.268 65 A C 1.363 178.934 177.584 -0.021 0.000 1.111 65 A CA 0.325 52.355 52.037 -0.012 0.000 0.814 65 A CB 0.010 18.986 19.000 -0.039 0.000 1.093 65 A HN 0.479 nan 8.150 nan 0.000 0.498 66 G N -0.740 108.100 108.800 0.066 0.000 3.548 66 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.224 66 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.224 66 G C 1.092 176.126 174.900 0.224 0.000 1.351 66 G CA 1.244 46.408 45.100 0.107 0.000 0.905 66 G HN 0.993 nan 8.290 nan 0.000 0.561 67 H N -0.728 118.401 119.070 0.099 0.000 2.387 67 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 67 H C 2.346 177.734 175.328 0.100 0.000 1.099 67 H CA 1.307 57.402 56.048 0.078 0.000 1.315 67 H CB -0.102 29.700 29.762 0.066 0.000 1.380 67 H HN 0.446 nan 8.280 nan 0.000 0.513 68 F N 1.568 121.597 119.950 0.132 0.000 2.146 68 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 68 F C 2.482 178.313 175.800 0.053 0.000 1.096 68 F CA 0.991 59.035 58.000 0.073 0.000 1.275 68 F CB -0.342 38.689 39.000 0.051 0.000 1.008 68 F HN 0.050 nan 8.300 nan 0.000 0.480 69 A N -0.079 122.960 122.820 0.364 0.000 2.015 69 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 69 A C 2.030 179.680 177.584 0.110 0.000 1.163 69 A CA 1.172 53.350 52.037 0.234 0.000 0.646 69 A CB -0.469 18.631 19.000 0.167 0.000 0.806 69 A HN 0.250 nan 8.150 nan 0.000 0.448 70 K N -1.011 119.445 120.400 0.093 0.000 2.459 70 K HA 0.297 4.617 4.320 -0.001 0.000 0.193 70 K C 0.933 177.516 176.600 -0.030 0.000 1.030 70 K CA 0.718 57.025 56.287 0.033 0.000 1.026 70 K CB -0.469 32.053 32.500 0.037 0.000 0.809 70 K HN 0.853 nan 8.250 nan 0.000 0.504 71 A N 0.343 123.117 122.820 -0.076 0.000 2.826 71 A HA -0.180 4.140 4.320 -0.001 0.000 0.274 71 A C 1.242 178.738 177.584 -0.147 0.000 1.443 71 A CA 1.147 53.081 52.037 -0.171 0.000 0.833 71 A CB -2.235 16.688 19.000 -0.129 0.000 1.023 71 A HN 0.444 nan 8.150 nan 0.000 0.600 72 G N -1.041 107.694 108.800 -0.107 0.000 3.126 72 G HA2 0.450 4.410 3.960 -0.001 0.000 0.224 72 G HA3 0.450 4.410 3.960 -0.001 0.000 0.224 72 G C 0.622 175.470 174.900 -0.086 0.000 1.142 72 G CA 0.788 45.823 45.100 -0.109 0.000 0.759 72 G HN 1.849 nan 8.290 nan 0.000 0.550 73 V N -1.095 118.778 119.914 -0.069 0.000 2.686 73 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 73 V C 0.110 176.173 176.094 -0.052 0.000 1.055 73 V CA -0.991 61.300 62.300 -0.016 0.000 1.050 73 V CB 1.651 33.501 31.823 0.045 0.000 0.984 73 V HN 0.237 nan 8.190 nan 0.000 0.482 74 E N 3.116 123.310 120.200 -0.010 0.000 3.029 74 E HA 0.711 5.061 4.350 -0.001 0.000 0.249 74 E C 0.541 177.154 176.600 0.021 0.000 1.089 74 E CA -0.583 55.811 56.400 -0.010 0.000 1.089 74 E CB 1.581 31.279 29.700 -0.002 0.000 1.428 74 E HN 1.155 nan 8.360 nan 0.000 0.555 75 A N -0.531 122.307 122.820 0.031 0.000 2.536 75 A HA 0.337 4.657 4.320 -0.001 0.000 0.234 75 A C 0.326 177.954 177.584 0.072 0.000 1.076 75 A CA 0.791 52.859 52.037 0.052 0.000 0.769 75 A CB -0.161 18.872 19.000 0.055 0.000 1.020 75 A HN 0.480 nan 8.150 nan 0.000 0.508 76 G N 1.106 109.958 108.800 0.087 0.000 2.588 76 G HA2 0.556 4.516 3.960 -0.001 0.000 0.312 76 G HA3 0.556 4.516 3.960 -0.001 0.000 0.312 76 G C -0.350 174.624 174.900 0.123 0.000 1.257 76 G CA -0.597 44.563 45.100 0.100 0.000 0.994 76 G HN 0.720 nan 8.290 nan 0.000 0.498 77 R N 1.148 121.734 120.500 0.143 0.000 2.628 77 R HA 0.706 5.046 4.340 -0.001 0.000 0.288 77 R C -0.336 176.079 176.300 0.192 0.000 0.980 77 R CA -0.760 55.483 56.100 0.239 0.000 0.891 77 R CB 2.785 33.239 30.300 0.256 0.000 1.188 77 R HN 0.626 nan 8.270 nan 0.000 0.450 78 G N 2.153 111.122 108.800 0.282 0.000 2.620 78 G HA2 0.364 4.324 3.960 -0.001 0.000 0.301 78 G HA3 0.364 4.324 3.960 -0.001 0.000 0.301 78 G C -0.761 174.215 174.900 0.128 0.000 1.347 78 G CA -0.801 44.388 45.100 0.149 0.000 0.971 78 G HN 0.246 nan 8.290 nan 0.000 0.488 79 L N 1.343 122.544 121.223 -0.036 0.000 2.771 79 L HA 0.077 4.416 4.340 -0.001 0.000 0.278 79 L C -0.104 176.778 176.870 0.020 0.000 1.175 79 L CA 0.421 55.181 54.840 -0.135 0.000 0.973 79 L CB -1.579 40.423 42.059 -0.094 0.000 1.286 79 L HN 0.711 nan 8.230 nan 0.000 0.481 80 W N 3.894 125.205 121.300 0.019 0.000 2.902 80 W HA 0.648 5.308 4.660 -0.001 0.000 0.346 80 W C -0.408 176.155 176.519 0.074 0.000 1.139 80 W CA -1.001 56.367 57.345 0.037 0.000 1.139 80 W CB 0.901 30.387 29.460 0.044 0.000 1.439 80 W HN 0.270 nan 8.180 nan 0.000 0.558 81 E N 2.531 123.020 120.200 0.482 0.000 2.256 81 E HA 0.359 4.709 4.350 -0.001 0.000 0.243 81 E C -0.849 176.200 176.600 0.749 0.000 0.925 81 E CA -0.597 56.086 56.400 0.472 0.000 0.748 81 E CB 0.373 30.251 29.700 0.297 0.000 1.206 81 E HN 0.625 nan 8.360 nan 0.000 0.428 82 F N 0.343 120.514 119.950 0.367 0.000 2.452 82 F HA -0.228 4.299 4.527 -0.000 0.000 0.746 82 F C 0.362 176.203 175.800 0.068 0.000 0.486 82 F CA 0.591 58.709 58.000 0.198 0.000 1.008 82 F CB -0.697 38.350 39.000 0.077 0.000 1.804 82 F HN 0.263 nan 8.300 nan 0.000 0.277 83 R N -0.117 120.373 120.500 -0.017 0.000 2.739 83 R HA 0.670 5.010 4.340 -0.001 0.000 0.271 83 R C -1.074 174.663 176.300 -0.939 0.000 1.010 83 R CA -0.861 54.785 56.100 -0.757 0.000 0.897 83 R CB 1.930 32.036 30.300 -0.323 0.000 1.236 83 R HN 0.122 nan 8.270 nan 0.000 0.466 84 L N 0.114 120.528 121.223 -1.349 0.000 2.425 84 L HA 0.819 5.159 4.340 -0.001 0.000 0.225 84 L C 0.007 176.751 176.870 -0.210 0.000 1.222 84 L CA -0.145 54.336 54.840 -0.599 0.000 0.832 84 L CB 0.032 41.738 42.059 -0.588 0.000 1.238 84 L HN 0.771 nan 8.230 nan 0.000 0.533 85 A N -1.312 121.472 122.820 -0.060 0.000 2.550 85 A HA 0.537 4.857 4.320 -0.001 0.000 0.295 85 A C -0.122 177.457 177.584 -0.008 0.000 1.001 85 A CA 0.141 52.153 52.037 -0.043 0.000 0.660 85 A CB 0.366 19.341 19.000 -0.041 0.000 1.308 85 A HN 0.824 nan 8.150 nan 0.000 0.426 86 E N 0.599 120.789 120.200 -0.017 0.000 2.430 86 E HA 0.374 4.723 4.350 -0.001 0.000 0.253 86 E C 1.684 178.268 176.600 -0.027 0.000 0.903 86 E CA 1.162 57.558 56.400 -0.007 0.000 1.082 86 E CB -0.406 29.306 29.700 0.020 0.000 1.751 86 E HN 1.073 nan 8.360 nan 0.000 0.530 87 G N 0.653 109.471 108.800 0.031 0.000 2.916 87 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.205 87 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.205 87 G C 1.004 175.949 174.900 0.075 0.000 1.163 87 G CA 0.600 45.775 45.100 0.125 0.000 0.821 87 G HN 0.401 nan 8.290 nan 0.000 0.515 88 E N 0.610 120.804 120.200 -0.011 0.000 2.435 88 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 88 E C 2.236 178.811 176.600 -0.043 0.000 1.029 88 E CA 0.746 57.135 56.400 -0.019 0.000 0.865 88 E CB 0.049 29.729 29.700 -0.032 0.000 0.833 88 E HN 0.800 nan 8.360 nan 0.000 0.510 89 E N -0.219 119.900 120.200 -0.135 0.000 2.033 89 E HA -0.175 4.175 4.350 -0.001 0.000 0.189 89 E C 1.579 178.083 176.600 -0.161 0.000 0.979 89 E CA 0.706 56.984 56.400 -0.203 0.000 0.802 89 E CB -0.601 28.878 29.700 -0.368 0.000 0.763 89 E HN 0.167 nan 8.360 nan 0.000 0.449 90 F N 2.798 122.745 119.950 -0.006 0.000 2.120 90 F HA -0.241 4.285 4.527 -0.000 0.000 0.300 90 F C 2.758 178.549 175.800 -0.014 0.000 1.095 90 F CA 1.818 59.811 58.000 -0.012 0.000 1.249 90 F CB -1.356 37.633 39.000 -0.019 0.000 0.995 90 F HN 0.240 nan 8.300 nan 0.000 0.480 91 T N -1.347 113.302 114.554 0.157 0.000 2.508 91 T HA -0.121 4.228 4.350 -0.001 0.000 0.249 91 T C 1.589 176.316 174.700 0.046 0.000 1.173 91 T CA 2.525 64.673 62.100 0.080 0.000 1.275 91 T CB -0.919 67.975 68.868 0.045 0.000 0.883 91 T HN 0.230 nan 8.240 nan 0.000 0.394 92 V N -4.477 115.449 119.914 0.020 0.000 3.443 92 V HA 0.696 4.816 4.120 -0.001 0.000 0.277 92 V C 1.680 177.771 176.094 -0.006 0.000 1.648 92 V CA 0.462 62.765 62.300 0.006 0.000 1.058 92 V CB -0.326 31.498 31.823 0.001 0.000 0.877 92 V HN 1.242 nan 8.190 nan 0.000 0.417 93 G N 0.991 109.784 108.800 -0.011 0.000 2.268 93 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.240 93 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.240 93 G C 0.229 175.118 174.900 -0.018 0.000 1.010 93 G CA 0.593 45.684 45.100 -0.014 0.000 0.618 93 G HN 0.965 nan 8.290 nan 0.000 0.516 94 Q N 1.146 120.930 119.800 -0.026 0.000 2.314 94 Q HA 0.700 5.039 4.340 -0.001 0.000 0.257 94 Q C -0.030 175.942 176.000 -0.046 0.000 0.975 94 Q CA 0.592 56.368 55.803 -0.044 0.000 0.933 94 Q CB 1.062 29.773 28.738 -0.044 0.000 1.195 94 Q HN 0.604 nan 8.270 nan 0.000 0.426 95 S N 3.603 119.267 115.700 -0.059 0.000 2.625 95 S HA 0.764 5.233 4.470 -0.001 0.000 0.271 95 S C -1.333 173.229 174.600 -0.064 0.000 1.161 95 S CA -0.727 57.440 58.200 -0.055 0.000 0.820 95 S CB 0.718 63.887 63.200 -0.051 0.000 1.137 95 S HN 0.602 nan 8.310 nan 0.000 0.470 96 I N 1.987 122.526 120.570 -0.052 0.000 2.785 96 I HA 0.328 4.498 4.170 -0.001 0.000 0.302 96 I C 1.428 177.528 176.117 -0.029 0.000 1.069 96 I CA -0.684 60.591 61.300 -0.042 0.000 1.045 96 I CB 2.378 40.359 38.000 -0.033 0.000 1.236 96 I HN 0.845 nan 8.210 nan 0.000 0.429 97 S N 2.298 117.998 115.700 -0.000 0.000 2.419 97 S HA -0.162 4.308 4.470 -0.001 0.000 0.235 97 S C 1.698 176.323 174.600 0.042 0.000 1.019 97 S CA 1.262 59.486 58.200 0.040 0.000 0.982 97 S CB -0.831 62.423 63.200 0.091 0.000 0.789 97 S HN 0.686 nan 8.310 nan 0.000 0.490 98 V N -0.141 119.786 119.914 0.022 0.000 2.720 98 V HA -0.088 4.032 4.120 -0.001 0.000 0.256 98 V C 2.128 178.218 176.094 -0.008 0.000 1.082 98 V CA 1.753 64.065 62.300 0.021 0.000 1.101 98 V CB -1.028 30.801 31.823 0.010 0.000 0.693 98 V HN 0.479 nan 8.190 nan 0.000 0.479 99 E N 0.194 120.371 120.200 -0.038 0.000 2.112 99 E HA -0.050 4.300 4.350 -0.001 0.000 0.190 99 E C 1.984 178.513 176.600 -0.118 0.000 0.979 99 E CA 1.300 57.662 56.400 -0.063 0.000 0.814 99 E CB -0.071 29.591 29.700 -0.063 0.000 0.762 99 E HN 0.558 nan 8.360 nan 0.000 0.460 100 L N -0.344 120.762 121.223 -0.195 0.000 2.145 100 L HA 0.158 4.498 4.340 -0.001 0.000 0.201 100 L C -0.041 176.508 176.870 -0.534 0.000 1.075 100 L CA 1.283 55.862 54.840 -0.434 0.000 0.773 100 L CB 0.281 41.964 42.059 -0.628 0.000 0.936 100 L HN -0.155 nan 8.230 nan 0.000 0.451 101 F N -0.426 119.515 119.950 -0.015 0.000 2.546 101 F HA 0.720 5.247 4.527 -0.000 0.000 0.320 101 F C 0.366 176.159 175.800 -0.012 0.000 1.076 101 F CA -0.657 57.335 58.000 -0.013 0.000 0.928 101 F CB 1.175 40.166 39.000 -0.015 0.000 1.189 101 F HN -0.040 nan 8.300 nan 0.000 0.465 102 A N 1.089 124.118 122.820 0.349 0.000 2.387 102 A HA 0.644 4.963 4.320 -0.001 0.000 0.303 102 A C -0.823 176.791 177.584 0.051 0.000 1.145 102 A CA -0.780 51.347 52.037 0.148 0.000 0.801 102 A CB 0.795 19.851 19.000 0.092 0.000 1.342 102 A HN 0.725 nan 8.150 nan 0.000 0.440 103 D N -0.692 119.717 120.400 0.015 0.000 2.371 103 D HA 0.240 4.880 4.640 -0.001 0.000 0.242 103 D C 0.643 176.932 176.300 -0.018 0.000 1.218 103 D CA 0.407 54.393 54.000 -0.023 0.000 0.945 103 D CB 0.800 41.587 40.800 -0.022 0.000 1.137 103 D HN 0.943 nan 8.370 nan 0.000 0.464 104 V N -3.016 116.879 119.914 -0.031 0.000 2.251 104 V HA -0.301 3.818 4.120 -0.001 0.000 0.115 104 V C 0.609 176.692 176.094 -0.018 0.000 0.461 104 V CA 1.872 64.156 62.300 -0.025 0.000 1.330 104 V CB -2.241 29.571 31.823 -0.018 0.000 1.560 104 V HN 0.816 nan 8.190 nan 0.000 0.964 105 K N 1.176 121.564 120.400 -0.019 0.000 2.118 105 K HA 0.575 4.894 4.320 -0.001 0.000 0.267 105 K C -0.108 176.480 176.600 -0.020 0.000 0.991 105 K CA -0.535 55.750 56.287 -0.004 0.000 0.916 105 K CB 0.980 33.495 32.500 0.026 0.000 1.041 105 K HN 0.244 nan 8.250 nan 0.000 0.455 106 K N 1.690 122.087 120.400 -0.005 0.000 2.205 106 K HA 0.398 4.718 4.320 -0.001 0.000 0.279 106 K C -0.807 175.790 176.600 -0.004 0.000 1.027 106 K CA -0.580 55.701 56.287 -0.010 0.000 0.932 106 K CB 1.191 33.691 32.500 -0.001 0.000 1.032 106 K HN 0.431 nan 8.250 nan 0.000 0.466 107 V N -1.955 117.948 119.914 -0.020 0.000 3.049 107 V HA 0.552 4.672 4.120 -0.001 0.000 0.309 107 V C -1.343 174.744 176.094 -0.012 0.000 1.148 107 V CA -1.070 61.223 62.300 -0.012 0.000 0.990 107 V CB 2.506 34.299 31.823 -0.050 0.000 1.039 107 V HN 0.597 nan 8.190 nan 0.000 0.430 108 D N 2.245 122.647 120.400 0.003 0.000 2.349 108 D HA 0.539 5.179 4.640 -0.001 0.000 0.232 108 D C -0.687 175.612 176.300 -0.001 0.000 1.071 108 D CA -0.053 53.948 54.000 0.001 0.000 0.832 108 D CB 2.138 42.945 40.800 0.012 0.000 1.086 108 D HN 0.505 nan 8.370 nan 0.000 0.504 109 V N 2.280 122.187 119.914 -0.012 0.000 2.347 109 V HA 0.340 4.459 4.120 -0.001 0.000 0.280 109 V C 0.563 176.650 176.094 -0.011 0.000 1.021 109 V CA -0.374 61.918 62.300 -0.015 0.000 0.847 109 V CB 1.676 33.482 31.823 -0.028 0.000 0.990 109 V HN 0.472 nan 8.190 nan 0.000 0.444 110 T N 3.346 117.897 114.554 -0.005 0.000 2.912 110 T HA 0.895 5.245 4.350 -0.001 0.000 0.288 110 T C -0.104 174.594 174.700 -0.003 0.000 1.030 110 T CA 0.219 62.317 62.100 -0.003 0.000 1.020 110 T CB 1.673 70.544 68.868 0.004 0.000 1.056 110 T HN 1.131 nan 8.240 nan 0.000 0.480 111 G N 1.082 109.879 108.800 -0.005 0.000 2.523 111 G HA2 0.480 4.440 3.960 -0.001 0.000 0.291 111 G HA3 0.480 4.440 3.960 -0.001 0.000 0.291 111 G C -0.612 174.284 174.900 -0.006 0.000 1.450 111 G CA -0.305 44.794 45.100 -0.002 0.000 0.790 111 G HN 0.914 nan 8.290 nan 0.000 0.496 112 T N -0.558 113.995 114.554 -0.002 0.000 2.727 112 T HA 0.558 4.908 4.350 -0.001 0.000 0.295 112 T C 0.650 175.342 174.700 -0.015 0.000 0.915 112 T CA -0.250 61.846 62.100 -0.008 0.000 1.066 112 T CB 0.816 69.685 68.868 0.002 0.000 0.891 112 T HN 0.546 nan 8.240 nan 0.000 0.516 113 S N 3.598 119.282 115.700 -0.026 0.000 2.568 113 S HA 0.158 4.627 4.470 -0.001 0.000 0.282 113 S C 0.790 175.376 174.600 -0.024 0.000 1.338 113 S CA -0.793 57.389 58.200 -0.030 0.000 1.045 113 S CB 0.184 63.357 63.200 -0.046 0.000 0.873 113 S HN 0.905 nan 8.310 nan 0.000 0.516 114 K N 1.254 121.643 120.400 -0.020 0.000 2.258 114 K HA 0.393 4.713 4.320 -0.001 0.000 0.264 114 K C 0.535 177.126 176.600 -0.015 0.000 1.007 114 K CA -0.589 55.689 56.287 -0.015 0.000 0.941 114 K CB 0.100 32.593 32.500 -0.012 0.000 0.966 114 K HN 0.547 nan 8.250 nan 0.000 0.480 115 G N 1.781 110.564 108.800 -0.028 0.000 2.254 115 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.253 115 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.253 115 G C -0.180 174.694 174.900 -0.043 0.000 1.246 115 G CA -0.518 44.555 45.100 -0.044 0.000 0.946 115 G HN 0.755 nan 8.290 nan 0.000 0.474 116 K N 1.858 122.227 120.400 -0.052 0.000 2.450 116 K HA 0.340 4.659 4.320 -0.001 0.000 0.206 116 K C 1.360 177.921 176.600 -0.065 0.000 1.148 116 K CA 0.133 56.397 56.287 -0.038 0.000 1.014 116 K CB 0.980 33.473 32.500 -0.012 0.000 0.966 116 K HN 0.939 nan 8.250 nan 0.000 0.566 117 G N 1.905 110.621 108.800 -0.140 0.000 2.593 117 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.237 117 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.237 117 G C -0.590 174.166 174.900 -0.240 0.000 1.312 117 G CA -0.639 44.290 45.100 -0.285 0.000 0.896 117 G HN 0.071 nan 8.290 nan 0.000 0.574 118 F N 1.490 121.456 119.950 0.027 0.000 2.443 118 F HA 0.603 5.130 4.527 -0.000 0.000 0.353 118 F C 1.171 176.992 175.800 0.036 0.000 1.101 118 F CA 0.528 58.547 58.000 0.031 0.000 1.226 118 F CB 1.091 40.105 39.000 0.024 0.000 1.140 118 F HN 0.912 nan 8.300 nan 0.000 0.557 119 A N 1.467 124.429 122.820 0.237 0.000 2.389 119 A HA 0.855 5.175 4.320 -0.001 0.000 0.293 119 A C -0.159 177.510 177.584 0.142 0.000 1.186 119 A CA -0.438 51.693 52.037 0.157 0.000 0.828 119 A CB 0.801 19.877 19.000 0.127 0.000 1.369 119 A HN 0.877 nan 8.150 nan 0.000 0.446 120 G N -0.691 108.184 108.800 0.125 0.000 2.356 120 G HA2 0.439 4.399 3.960 -0.001 0.000 0.298 120 G HA3 0.439 4.399 3.960 -0.001 0.000 0.298 120 G C 1.010 176.004 174.900 0.156 0.000 1.145 120 G CA 0.559 45.734 45.100 0.124 0.000 0.850 120 G HN 1.481 nan 8.290 nan 0.000 0.487 121 T N 0.639 115.277 114.554 0.141 0.000 2.656 121 T HA -0.340 4.010 4.350 -0.001 0.000 0.262 121 T C 2.131 177.057 174.700 0.378 0.000 1.070 121 T CA 2.155 64.357 62.100 0.171 0.000 1.160 121 T CB -0.795 68.058 68.868 -0.024 0.000 0.855 121 T HN 0.199 nan 8.240 nan 0.000 0.456 122 V N 2.210 122.393 119.914 0.449 0.000 2.237 122 V HA -0.074 4.046 4.120 -0.001 0.000 0.245 122 V C 2.607 178.806 176.094 0.176 0.000 1.046 122 V CA 2.065 64.534 62.300 0.283 0.000 1.007 122 V CB -0.711 31.181 31.823 0.115 0.000 0.638 122 V HN 0.541 nan 8.190 nan 0.000 0.445 123 K N 0.085 120.570 120.400 0.143 0.000 2.665 123 K HA -0.057 4.263 4.320 -0.001 0.000 0.196 123 K C 1.131 177.806 176.600 0.125 0.000 1.021 123 K CA 0.241 56.591 56.287 0.105 0.000 1.066 123 K CB 0.028 32.578 32.500 0.084 0.000 0.849 123 K HN 0.418 nan 8.250 nan 0.000 0.500 124 R N -1.339 119.267 120.500 0.176 0.000 2.884 124 R HA 0.065 4.404 4.340 -0.001 0.000 0.199 124 R C 0.943 177.399 176.300 0.259 0.000 1.508 124 R CA -0.611 55.615 56.100 0.209 0.000 0.952 124 R CB -0.679 29.756 30.300 0.226 0.000 2.325 124 R HN 0.106 nan 8.270 nan 0.000 0.514 125 W N 1.315 122.660 121.300 0.075 0.000 2.256 125 W HA -0.261 4.399 4.660 -0.000 0.000 0.311 125 W C 0.359 176.918 176.519 0.068 0.000 1.258 125 W CA 1.821 59.205 57.345 0.065 0.000 1.269 125 W CB -0.043 29.455 29.460 0.062 0.000 1.134 125 W HN 0.527 nan 8.180 nan 0.000 0.518 126 N N -3.775 115.116 118.700 0.319 0.000 3.954 126 N HA -0.171 4.569 4.740 -0.001 0.000 0.170 126 N C -0.900 174.742 175.510 0.220 0.000 0.919 126 N CA 0.059 53.230 53.050 0.202 0.000 2.636 126 N CB -1.762 36.810 38.487 0.141 0.000 1.238 126 N HN -0.019 nan 8.380 nan 0.000 0.747 127 F N 3.519 123.537 119.950 0.114 0.000 2.602 127 F HA 0.151 4.678 4.527 -0.001 0.000 0.385 127 F C 1.018 176.847 175.800 0.047 0.000 1.063 127 F CA 0.101 58.142 58.000 0.068 0.000 1.233 127 F CB 0.448 39.477 39.000 0.049 0.000 1.067 127 F HN -0.084 nan 8.300 nan 0.000 0.564 128 R N 4.373 124.564 120.500 -0.515 0.000 2.484 128 R HA 0.019 4.358 4.340 -0.001 0.000 0.293 128 R C 0.440 176.133 176.300 -1.012 0.000 1.023 128 R CA 0.099 55.863 56.100 -0.560 0.000 1.037 128 R CB 0.300 30.420 30.300 -0.300 0.000 0.951 128 R HN 0.764 nan 8.270 nan 0.000 0.418 129 T N 2.366 116.595 114.554 -0.542 0.000 2.918 129 T HA 0.003 4.353 4.350 -0.001 0.000 0.302 129 T C -0.001 174.547 174.700 -0.254 0.000 1.045 129 T CA -0.621 61.248 62.100 -0.386 0.000 1.114 129 T CB 0.710 69.496 68.868 -0.137 0.000 0.965 129 T HN 0.339 nan 8.240 nan 0.000 0.540 130 Q N 3.714 123.424 119.800 -0.150 0.000 2.262 130 Q HA 0.142 4.481 4.340 -0.001 0.000 0.298 130 Q C 0.067 176.087 176.000 0.034 0.000 1.083 130 Q CA 0.706 56.468 55.803 -0.069 0.000 0.962 130 Q CB 0.217 28.956 28.738 0.003 0.000 1.104 130 Q HN 0.572 nan 8.270 nan 0.000 0.376 131 D N 1.005 121.436 120.400 0.050 0.000 2.326 131 D HA 0.651 5.290 4.640 -0.001 0.000 0.248 131 D C 0.065 176.448 176.300 0.137 0.000 1.001 131 D CA 0.497 54.542 54.000 0.075 0.000 0.961 131 D CB 1.221 42.039 40.800 0.029 0.000 1.183 131 D HN 0.533 nan 8.370 nan 0.000 0.502 132 A N 0.707 123.572 122.820 0.075 0.000 5.805 132 A HA -0.259 4.061 4.320 -0.001 0.000 0.256 132 A C 1.455 179.043 177.584 0.007 0.000 2.214 132 A CA 1.555 53.614 52.037 0.038 0.000 0.709 132 A CB -2.583 16.439 19.000 0.037 0.000 1.038 132 A HN 0.919 nan 8.150 nan 0.000 0.350 133 T N -2.964 111.544 114.554 -0.076 0.000 2.946 133 T HA -0.178 4.172 4.350 -0.001 0.000 0.271 133 T C 1.416 176.048 174.700 -0.113 0.000 1.104 133 T CA 2.230 64.263 62.100 -0.112 0.000 1.114 133 T CB -0.655 68.108 68.868 -0.174 0.000 0.867 133 T HN 0.715 nan 8.240 nan 0.000 0.513 134 H N 1.111 120.176 119.070 -0.007 0.000 2.421 134 H HA 0.084 4.640 4.556 -0.001 0.000 0.298 134 H C 2.632 177.947 175.328 -0.023 0.000 1.087 134 H CA 1.300 57.339 56.048 -0.015 0.000 1.330 134 H CB -0.777 28.982 29.762 -0.006 0.000 1.388 134 H HN 0.598 nan 8.280 nan 0.000 0.526 135 G N 0.725 109.596 108.800 0.118 0.000 2.443 135 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 135 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 135 G C 1.503 176.444 174.900 0.068 0.000 1.131 135 G CA 0.242 45.413 45.100 0.117 0.000 0.775 135 G HN 0.373 nan 8.290 nan 0.000 0.547 136 N N 0.515 119.229 118.700 0.024 0.000 2.353 136 N HA -0.032 4.708 4.740 -0.001 0.000 0.185 136 N C 1.768 177.258 175.510 -0.034 0.000 1.098 136 N CA 0.761 53.811 53.050 0.000 0.000 0.872 136 N CB 0.401 38.883 38.487 -0.008 0.000 0.970 136 N HN 0.380 nan 8.380 nan 0.000 0.467 137 S N 0.713 116.390 115.700 -0.038 0.000 2.763 137 S HA 0.197 4.666 4.470 -0.001 0.000 0.237 137 S C 1.246 175.791 174.600 -0.092 0.000 0.966 137 S CA -0.296 57.884 58.200 -0.035 0.000 1.017 137 S CB -0.581 62.640 63.200 0.035 0.000 0.780 137 S HN 0.252 nan 8.310 nan 0.000 0.476 138 L N 0.044 121.161 121.223 -0.177 0.000 4.999 138 L HA -0.254 4.086 4.340 -0.001 0.000 0.454 138 L C 1.206 177.748 176.870 -0.546 0.000 1.056 138 L CA 1.287 55.907 54.840 -0.367 0.000 0.892 138 L CB -2.026 39.965 42.059 -0.113 0.000 1.649 138 L HN 0.593 nan 8.230 nan 0.000 0.925 139 S N -0.216 115.326 115.700 -0.263 0.000 3.455 139 S HA 0.065 4.534 4.470 -0.001 0.000 0.288 139 S C 1.331 175.861 174.600 -0.117 0.000 1.231 139 S CA -0.486 57.633 58.200 -0.134 0.000 1.031 139 S CB -0.028 63.167 63.200 -0.008 0.000 1.570 139 S HN 0.240 nan 8.310 nan 0.000 0.519 140 H N 3.941 123.046 119.070 0.058 0.000 2.290 140 H HA 0.125 4.681 4.556 -0.000 0.000 0.306 140 H C 0.739 176.100 175.328 0.056 0.000 1.049 140 H CA 0.920 56.994 56.048 0.043 0.000 1.288 140 H CB -0.110 29.673 29.762 0.035 0.000 1.406 140 H HN 0.505 nan 8.280 nan 0.000 0.515 141 R N 1.380 122.022 120.500 0.237 0.000 3.785 141 R HA 0.381 4.721 4.340 -0.001 0.000 0.255 141 R C -1.013 175.439 176.300 0.253 0.000 1.485 141 R CA -0.128 56.110 56.100 0.230 0.000 1.555 141 R CB 0.486 30.898 30.300 0.187 0.000 1.362 141 R HN -0.041 nan 8.270 nan 0.000 0.702 142 V N 2.073 122.168 119.914 0.302 0.000 2.733 142 V HA 0.208 4.328 4.120 -0.001 0.000 0.306 142 V C -1.651 174.586 176.094 0.240 0.000 1.084 142 V CA -1.509 60.907 62.300 0.195 0.000 0.905 142 V CB 2.590 34.468 31.823 0.092 0.000 1.010 142 V HN 0.302 nan 8.190 nan 0.000 0.424 143 P HA -0.040 nan 4.420 nan 0.000 0.225 143 P C 1.188 178.467 177.300 -0.036 0.000 1.148 143 P CA 1.665 64.619 63.100 -0.243 0.000 0.779 143 P CB 0.365 31.779 31.700 -0.477 0.000 0.780 144 G N -0.519 108.276 108.800 -0.009 0.000 2.284 144 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.261 144 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.261 144 G C 0.273 175.156 174.900 -0.027 0.000 0.997 144 G CA 0.429 45.526 45.100 -0.004 0.000 0.621 144 G HN 0.735 nan 8.290 nan 0.000 0.534 145 S N -0.945 114.720 115.700 -0.059 0.000 2.689 145 S HA 0.526 4.996 4.470 -0.001 0.000 0.274 145 S C 0.643 175.193 174.600 -0.084 0.000 1.176 145 S CA 0.218 58.381 58.200 -0.061 0.000 1.014 145 S CB 1.087 64.251 63.200 -0.061 0.000 1.071 145 S HN 1.057 nan 8.310 nan 0.000 0.478 146 I N 4.945 125.479 120.570 -0.060 0.000 2.493 146 I HA 0.358 4.528 4.170 -0.001 0.000 0.254 146 I C 0.848 176.946 176.117 -0.033 0.000 1.160 146 I CA 1.708 62.974 61.300 -0.056 0.000 1.445 146 I CB -0.137 37.843 38.000 -0.032 0.000 1.086 146 I HN 0.838 nan 8.210 nan 0.000 0.433 147 G N 0.691 109.476 108.800 -0.025 0.000 2.429 147 G HA2 0.288 4.248 3.960 -0.001 0.000 0.300 147 G HA3 0.288 4.248 3.960 -0.001 0.000 0.300 147 G C -1.320 173.558 174.900 -0.037 0.000 1.598 147 G CA -0.612 44.478 45.100 -0.017 0.000 0.863 147 G HN 0.277 nan 8.290 nan 0.000 0.614 148 Q N 0.778 120.470 119.800 -0.180 0.000 2.624 148 Q HA 0.102 4.442 4.340 -0.001 0.000 0.256 148 Q C 0.532 176.548 176.000 0.028 0.000 1.119 148 Q CA 0.528 56.255 55.803 -0.126 0.000 0.995 148 Q CB -0.183 28.403 28.738 -0.253 0.000 1.318 148 Q HN 1.800 nan 8.270 nan 0.000 0.534 149 N N -1.068 117.647 118.700 0.024 0.000 2.513 149 N HA -0.261 4.478 4.740 -0.001 0.000 0.300 149 N C -0.102 175.447 175.510 0.065 0.000 1.359 149 N CA 1.242 54.326 53.050 0.057 0.000 0.673 149 N CB -0.915 37.629 38.487 0.095 0.000 0.980 149 N HN 0.724 nan 8.380 nan 0.000 0.515 150 Q N -0.122 119.699 119.800 0.035 0.000 2.268 150 Q HA -0.186 4.154 4.340 -0.001 0.000 0.210 150 Q C 0.475 176.492 176.000 0.028 0.000 0.988 150 Q CA 1.863 57.682 55.803 0.027 0.000 0.883 150 Q CB -0.001 28.744 28.738 0.013 0.000 0.911 150 Q HN 0.768 nan 8.270 nan 0.000 0.430 151 T N 1.983 116.555 114.554 0.030 0.000 2.788 151 T HA 0.311 4.660 4.350 -0.001 0.000 0.296 151 T C -2.480 172.238 174.700 0.028 0.000 1.009 151 T CA -2.371 59.741 62.100 0.020 0.000 0.949 151 T CB 1.179 70.053 68.868 0.012 0.000 0.946 151 T HN -0.024 nan 8.240 nan 0.000 0.453 152 P HA 0.295 nan 4.420 nan 0.000 0.276 152 P C 0.944 178.250 177.300 0.010 0.000 1.244 152 P CA -0.325 62.772 63.100 -0.006 0.000 0.801 152 P CB 0.821 32.497 31.700 -0.039 0.000 1.006 153 G N 0.707 109.507 108.800 -0.000 0.000 2.776 153 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.209 153 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.209 153 G C 0.677 175.579 174.900 0.002 0.000 1.145 153 G CA -0.034 45.069 45.100 0.006 0.000 0.791 153 G HN 0.534 nan 8.290 nan 0.000 0.530 154 K N 0.507 120.897 120.400 -0.017 0.000 2.414 154 K HA 0.246 4.565 4.320 -0.001 0.000 0.272 154 K C -0.472 176.131 176.600 0.005 0.000 0.993 154 K CA -0.383 55.878 56.287 -0.044 0.000 0.964 154 K CB 1.024 33.456 32.500 -0.114 0.000 0.925 154 K HN -0.077 nan 8.250 nan 0.000 0.487 155 V N 6.335 126.252 119.914 0.005 0.000 2.350 155 V HA 0.253 4.373 4.120 -0.001 0.000 0.276 155 V C -0.842 175.307 176.094 0.093 0.000 1.028 155 V CA -0.722 61.629 62.300 0.084 0.000 0.860 155 V CB 0.052 31.889 31.823 0.023 0.000 0.990 155 V HN 0.618 nan 8.190 nan 0.000 0.453 156 F N 6.694 126.606 119.950 -0.062 0.000 2.569 156 F HA 0.128 4.655 4.527 -0.001 0.000 0.395 156 F C 1.504 177.260 175.800 -0.073 0.000 1.028 156 F CA 0.141 58.105 58.000 -0.061 0.000 1.158 156 F CB 0.228 39.192 39.000 -0.060 0.000 1.023 156 F HN 0.584 nan 8.300 nan 0.000 0.547 157 K N 2.660 123.080 120.400 0.033 0.000 2.144 157 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 157 K C 2.282 178.877 176.600 -0.008 0.000 1.047 157 K CA 1.391 57.674 56.287 -0.007 0.000 0.927 157 K CB -0.835 31.647 32.500 -0.031 0.000 0.716 157 K HN 0.798 nan 8.250 nan 0.000 0.454 158 G N 1.230 110.051 108.800 0.035 0.000 2.511 158 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.216 158 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.216 158 G C 0.399 175.258 174.900 -0.067 0.000 1.218 158 G CA 0.350 45.444 45.100 -0.011 0.000 0.788 158 G HN 0.325 nan 8.290 nan 0.000 0.560 159 K N 1.663 122.039 120.400 -0.041 0.000 2.163 159 K HA 0.089 4.409 4.320 -0.001 0.000 0.267 159 K C -0.048 176.475 176.600 -0.128 0.000 1.098 159 K CA -0.236 55.987 56.287 -0.106 0.000 1.062 159 K CB 0.002 32.440 32.500 -0.104 0.000 1.033 159 K HN 0.077 nan 8.250 nan 0.000 0.396 160 K N 2.959 123.246 120.400 -0.188 0.000 2.339 160 K HA -0.014 4.306 4.320 -0.001 0.000 0.260 160 K C 0.598 177.093 176.600 -0.175 0.000 0.989 160 K CA 0.621 56.787 56.287 -0.202 0.000 0.888 160 K CB 0.168 32.476 32.500 -0.321 0.000 0.983 160 K HN 0.618 nan 8.250 nan 0.000 0.515 161 M N -2.109 117.411 119.600 -0.134 0.000 3.372 161 M HA 0.666 5.146 4.480 -0.001 0.000 0.292 161 M C -1.028 175.239 176.300 -0.055 0.000 1.391 161 M CA -1.339 53.895 55.300 -0.110 0.000 0.786 161 M CB 1.278 33.822 32.600 -0.093 0.000 1.798 161 M HN 0.400 nan 8.290 nan 0.000 0.442 162 A N 0.098 122.895 122.820 -0.039 0.000 2.445 162 A HA 0.718 5.037 4.320 -0.001 0.000 0.242 162 A C 0.277 177.894 177.584 0.054 0.000 1.075 162 A CA 0.612 52.661 52.037 0.020 0.000 0.777 162 A CB -0.478 18.518 19.000 -0.008 0.000 1.013 162 A HN 1.183 nan 8.150 nan 0.000 0.493 163 G N -0.358 108.558 108.800 0.193 0.000 2.570 163 G HA2 0.485 4.445 3.960 -0.001 0.000 0.310 163 G HA3 0.485 4.445 3.960 -0.001 0.000 0.310 163 G C -1.146 174.036 174.900 0.470 0.000 1.266 163 G CA -0.293 44.995 45.100 0.314 0.000 0.825 163 G HN 0.892 nan 8.290 nan 0.000 0.483 164 Q N -0.828 119.150 119.800 0.296 0.000 2.205 164 Q HA 0.864 5.204 4.340 -0.001 0.000 0.249 164 Q C -0.372 175.663 176.000 0.058 0.000 0.948 164 Q CA -0.386 55.452 55.803 0.059 0.000 0.895 164 Q CB 1.675 30.395 28.738 -0.030 0.000 1.249 164 Q HN 0.854 nan 8.270 nan 0.000 0.458 165 M N 0.882 120.480 119.600 -0.003 0.000 2.956 165 M HA 0.628 5.108 4.480 -0.001 0.000 0.272 165 M C -0.970 175.322 176.300 -0.014 0.000 1.132 165 M CA 0.794 56.106 55.300 0.020 0.000 0.805 165 M CB 1.252 33.885 32.600 0.056 0.000 1.639 165 M HN 0.845 nan 8.290 nan 0.000 0.520 166 G N 2.343 111.141 108.800 -0.004 0.000 2.660 166 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.215 166 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.215 166 G C 0.028 174.918 174.900 -0.016 0.000 1.345 166 G CA 0.658 45.750 45.100 -0.014 0.000 0.877 166 G HN 2.128 nan 8.290 nan 0.000 0.549 167 N N -0.355 118.334 118.700 -0.019 0.000 2.809 167 N HA -0.229 4.511 4.740 -0.001 0.000 0.244 167 N C 0.358 175.863 175.510 -0.007 0.000 1.018 167 N CA 2.660 55.700 53.050 -0.016 0.000 0.917 167 N CB -0.638 37.834 38.487 -0.024 0.000 1.130 167 N HN 1.183 nan 8.380 nan 0.000 0.591 168 E N 0.838 121.015 120.200 -0.038 0.000 2.133 168 E HA 0.221 4.571 4.350 -0.001 0.000 0.274 168 E C -0.147 176.426 176.600 -0.044 0.000 0.930 168 E CA -0.713 55.653 56.400 -0.056 0.000 0.770 168 E CB 0.819 30.450 29.700 -0.114 0.000 1.104 168 E HN 0.225 nan 8.360 nan 0.000 0.403 169 R N 3.852 124.335 120.500 -0.027 0.000 2.370 169 R HA 0.190 4.530 4.340 -0.001 0.000 0.309 169 R C -1.275 175.009 176.300 -0.027 0.000 1.059 169 R CA -0.078 56.012 56.100 -0.017 0.000 0.981 169 R CB 0.437 30.737 30.300 0.000 0.000 0.972 169 R HN 0.277 nan 8.270 nan 0.000 0.437 170 V N 3.849 123.747 119.914 -0.027 0.000 2.577 170 V HA 0.181 4.300 4.120 -0.001 0.000 0.303 170 V C -0.012 176.072 176.094 -0.018 0.000 1.042 170 V CA -0.705 61.577 62.300 -0.030 0.000 0.872 170 V CB 1.892 33.689 31.823 -0.043 0.000 0.998 170 V HN 0.800 nan 8.190 nan 0.000 0.423 171 T N 4.638 119.184 114.554 -0.013 0.000 3.262 171 T HA 0.284 4.634 4.350 -0.001 0.000 0.374 171 T C -0.291 174.404 174.700 -0.008 0.000 1.504 171 T CA -0.174 61.922 62.100 -0.006 0.000 1.158 171 T CB 0.369 69.238 68.868 0.002 0.000 1.157 171 T HN 0.572 nan 8.240 nan 0.000 0.644 172 V N 5.681 125.587 119.914 -0.012 0.000 2.585 172 V HA 0.321 4.441 4.120 -0.001 0.000 0.296 172 V C 0.154 176.242 176.094 -0.009 0.000 1.035 172 V CA 0.289 62.581 62.300 -0.013 0.000 1.084 172 V CB 0.667 32.480 31.823 -0.017 0.000 0.953 172 V HN 0.858 nan 8.190 nan 0.000 0.483 173 Q N 3.801 123.598 119.800 -0.007 0.000 2.180 173 Q HA 0.541 4.881 4.340 -0.001 0.000 0.241 173 Q C 0.207 176.203 176.000 -0.006 0.000 0.970 173 Q CA -0.333 55.468 55.803 -0.004 0.000 0.919 173 Q CB 1.551 30.290 28.738 0.001 0.000 1.222 173 Q HN 0.906 nan 8.270 nan 0.000 0.482 174 S N 0.523 116.220 115.700 -0.005 0.000 3.578 174 S HA -0.141 4.329 4.470 -0.001 0.000 0.449 174 S C -0.804 173.787 174.600 -0.014 0.000 0.853 174 S CA 0.135 58.331 58.200 -0.008 0.000 1.348 174 S CB -1.203 61.994 63.200 -0.005 0.000 0.907 174 S HN 0.442 nan 8.310 nan 0.000 0.627 175 L N 2.387 123.597 121.223 -0.021 0.000 2.408 175 L HA 0.319 4.658 4.340 -0.001 0.000 0.257 175 L C 0.158 177.004 176.870 -0.040 0.000 1.053 175 L CA -0.770 54.052 54.840 -0.030 0.000 0.922 175 L CB 0.781 42.819 42.059 -0.036 0.000 1.261 175 L HN 0.321 nan 8.230 nan 0.000 0.458 176 D N 2.002 122.381 120.400 -0.035 0.000 2.488 176 D HA 0.018 4.657 4.640 -0.001 0.000 0.238 176 D C 0.087 176.353 176.300 -0.057 0.000 1.138 176 D CA 0.281 54.257 54.000 -0.040 0.000 0.873 176 D CB 2.306 43.088 40.800 -0.031 0.000 1.183 176 D HN 0.046 nan 8.370 nan 0.000 0.458 177 V N 4.054 123.925 119.914 -0.071 0.000 2.372 177 V HA -0.030 4.089 4.120 -0.001 0.000 0.261 177 V C 1.605 177.656 176.094 -0.072 0.000 1.055 177 V CA -0.374 61.868 62.300 -0.097 0.000 0.930 177 V CB 1.127 32.864 31.823 -0.144 0.000 1.031 177 V HN 0.389 nan 8.190 nan 0.000 0.479 178 V N 4.764 124.641 119.914 -0.063 0.000 2.216 178 V HA -0.049 4.071 4.120 -0.001 0.000 0.243 178 V C 1.029 177.095 176.094 -0.046 0.000 1.044 178 V CA 1.846 64.117 62.300 -0.048 0.000 0.995 178 V CB -0.385 31.415 31.823 -0.037 0.000 0.633 178 V HN 0.936 nan 8.190 nan 0.000 0.446 179 R N -1.257 119.213 120.500 -0.049 0.000 2.765 179 R HA 0.401 4.740 4.340 -0.001 0.000 0.277 179 R C -2.000 174.275 176.300 -0.042 0.000 1.028 179 R CA -0.319 55.757 56.100 -0.040 0.000 0.860 179 R CB 1.950 32.234 30.300 -0.026 0.000 1.270 179 R HN 0.066 nan 8.270 nan 0.000 0.484 180 V N 1.230 121.127 119.914 -0.028 0.000 2.259 180 V HA 0.565 4.685 4.120 -0.001 0.000 0.267 180 V C -0.980 175.110 176.094 -0.005 0.000 1.051 180 V CA -0.401 61.887 62.300 -0.020 0.000 0.830 180 V CB 0.614 32.436 31.823 -0.003 0.000 1.080 180 V HN 0.725 nan 8.190 nan 0.000 0.467 181 D N 3.159 123.554 120.400 -0.007 0.000 2.837 181 D HA 0.842 5.481 4.640 -0.001 0.000 0.220 181 D C -0.567 175.733 176.300 -0.000 0.000 1.236 181 D CA 0.100 54.099 54.000 -0.001 0.000 0.838 181 D CB 2.167 42.967 40.800 -0.001 0.000 1.647 181 D HN 1.151 nan 8.370 nan 0.000 0.486 182 A N 1.356 124.178 122.820 0.004 0.000 2.330 182 A HA 0.229 4.549 4.320 -0.001 0.000 0.294 182 A C 0.217 177.805 177.584 0.008 0.000 1.004 182 A CA -0.482 51.558 52.037 0.005 0.000 0.569 182 A CB -0.120 18.882 19.000 0.004 0.000 1.464 182 A HN 0.455 nan 8.150 nan 0.000 0.565 183 E N -0.053 120.152 120.200 0.008 0.000 2.209 183 E HA -0.127 4.223 4.350 -0.001 0.000 0.196 183 E C 0.536 177.144 176.600 0.013 0.000 0.993 183 E CA 1.214 57.620 56.400 0.010 0.000 0.819 183 E CB -0.025 29.681 29.700 0.010 0.000 0.745 183 E HN 0.420 nan 8.360 nan 0.000 0.477 184 R N -0.176 120.332 120.500 0.015 0.000 2.888 184 R HA 0.310 4.650 4.340 -0.001 0.000 0.264 184 R C -0.681 175.630 176.300 0.019 0.000 1.045 184 R CA -0.783 55.328 56.100 0.019 0.000 0.962 184 R CB 0.795 31.110 30.300 0.026 0.000 1.210 184 R HN -0.048 nan 8.270 nan 0.000 0.479 185 N N 1.707 120.421 118.700 0.023 0.000 2.394 185 N HA 0.019 4.759 4.740 -0.001 0.000 0.288 185 N C -0.397 175.128 175.510 0.024 0.000 1.272 185 N CA 0.189 53.254 53.050 0.025 0.000 1.004 185 N CB 0.162 38.667 38.487 0.030 0.000 1.393 185 N HN 0.130 nan 8.380 nan 0.000 0.488 186 L N 1.015 122.246 121.223 0.013 0.000 2.343 186 L HA 0.696 5.036 4.340 -0.001 0.000 0.264 186 L C -0.577 176.284 176.870 -0.015 0.000 1.050 186 L CA -1.142 53.700 54.840 0.002 0.000 0.956 186 L CB 0.641 42.699 42.059 -0.001 0.000 1.576 186 L HN 0.239 nan 8.230 nan 0.000 0.521 187 L N 0.391 121.593 121.223 -0.036 0.000 2.445 187 L HA 0.539 4.878 4.340 -0.001 0.000 0.262 187 L C -1.587 175.245 176.870 -0.064 0.000 0.974 187 L CA -0.138 54.659 54.840 -0.071 0.000 0.822 187 L CB 2.081 44.067 42.059 -0.121 0.000 1.339 187 L HN 0.317 nan 8.230 nan 0.000 0.409 188 L N 5.271 126.452 121.223 -0.070 0.000 2.294 188 L HA 0.607 4.947 4.340 -0.001 0.000 0.283 188 L C -0.861 175.969 176.870 -0.067 0.000 1.015 188 L CA -0.825 53.983 54.840 -0.054 0.000 0.831 188 L CB 1.644 43.680 42.059 -0.039 0.000 1.217 188 L HN 0.320 nan 8.230 nan 0.000 0.420 189 V N 3.283 123.162 119.914 -0.059 0.000 2.427 189 V HA 0.245 4.365 4.120 -0.001 0.000 0.286 189 V C 0.353 176.423 176.094 -0.040 0.000 1.034 189 V CA -0.871 61.393 62.300 -0.060 0.000 0.893 189 V CB 1.802 33.588 31.823 -0.061 0.000 0.982 189 V HN 0.637 nan 8.190 nan 0.000 0.452 190 K N 3.386 123.763 120.400 -0.038 0.000 2.412 190 K HA 0.465 4.785 4.320 -0.001 0.000 0.281 190 K C 0.808 177.396 176.600 -0.021 0.000 1.027 190 K CA 1.074 57.346 56.287 -0.025 0.000 0.989 190 K CB 0.143 32.628 32.500 -0.024 0.000 0.935 190 K HN 1.124 nan 8.250 nan 0.000 0.475 191 G N 2.306 111.098 108.800 -0.013 0.000 2.512 191 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.240 191 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.240 191 G C -0.715 174.177 174.900 -0.014 0.000 1.246 191 G CA -0.263 44.830 45.100 -0.012 0.000 0.919 191 G HN 0.975 nan 8.290 nan 0.000 0.577 192 A N -1.520 121.291 122.820 -0.016 0.000 2.350 192 A HA 0.909 5.229 4.320 -0.001 0.000 0.318 192 A C -0.402 177.170 177.584 -0.020 0.000 1.132 192 A CA 0.155 52.182 52.037 -0.017 0.000 0.811 192 A CB 2.082 21.073 19.000 -0.015 0.000 1.313 192 A HN 1.923 nan 8.150 nan 0.000 0.454 193 V N 1.565 121.466 119.914 -0.021 0.000 2.638 193 V HA 0.395 4.514 4.120 -0.001 0.000 0.306 193 V C -2.446 173.635 176.094 -0.021 0.000 1.052 193 V CA -1.429 60.858 62.300 -0.023 0.000 0.885 193 V CB 1.537 33.345 31.823 -0.025 0.000 0.999 193 V HN 0.857 nan 8.190 nan 0.000 0.424 194 P HA 0.384 nan 4.420 nan 0.000 0.267 194 P C 0.329 177.617 177.300 -0.019 0.000 1.201 194 P CA 1.392 64.479 63.100 -0.023 0.000 0.775 194 P CB 0.290 31.975 31.700 -0.025 0.000 0.854 195 G N 0.221 109.009 108.800 -0.019 0.000 2.699 195 G HA2 0.253 4.213 3.960 -0.001 0.000 0.686 195 G HA3 0.253 4.213 3.960 -0.001 0.000 0.686 195 G C -0.436 174.456 174.900 -0.014 0.000 1.301 195 G CA -0.496 44.595 45.100 -0.015 0.000 0.816 195 G HN 0.611 nan 8.290 nan 0.000 0.595 196 A N -0.103 122.710 122.820 -0.011 0.000 2.274 196 A HA 0.921 5.241 4.320 -0.001 0.000 0.297 196 A C 1.143 178.722 177.584 -0.009 0.000 1.191 196 A CA 0.963 52.994 52.037 -0.010 0.000 0.889 196 A CB 0.671 19.666 19.000 -0.009 0.000 1.294 196 A HN 2.327 nan 8.150 nan 0.000 0.506 197 T N -1.180 113.369 114.554 -0.008 0.000 2.916 197 T HA 0.438 4.788 4.350 -0.001 0.000 0.303 197 T C 1.302 175.998 174.700 -0.007 0.000 1.025 197 T CA 1.536 63.631 62.100 -0.008 0.000 1.142 197 T CB -0.006 68.858 68.868 -0.007 0.000 0.947 197 T HN 2.293 nan 8.240 nan 0.000 0.544 198 G N 3.535 112.332 108.800 -0.006 0.000 2.241 198 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.244 198 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.244 198 G C 0.488 175.386 174.900 -0.003 0.000 0.998 198 G CA 0.255 45.352 45.100 -0.006 0.000 0.621 198 G HN 0.965 nan 8.290 nan 0.000 0.519 199 S N 0.326 116.025 115.700 -0.003 0.000 2.580 199 S HA 0.406 4.876 4.470 -0.001 0.000 0.266 199 S C -0.004 174.597 174.600 0.002 0.000 1.354 199 S CA 0.439 58.639 58.200 0.001 0.000 1.008 199 S CB 1.301 64.500 63.200 -0.002 0.000 0.898 199 S HN 0.479 nan 8.310 nan 0.000 0.555 200 D N 1.111 121.517 120.400 0.010 0.000 2.412 200 D HA 0.445 5.084 4.640 -0.001 0.000 0.224 200 D C -0.895 175.405 176.300 0.001 0.000 1.093 200 D CA -0.588 53.417 54.000 0.009 0.000 0.850 200 D CB 0.047 40.868 40.800 0.037 0.000 1.046 200 D HN 0.279 nan 8.370 nan 0.000 0.507 201 L N 2.132 123.347 121.223 -0.014 0.000 2.334 201 L HA 0.722 5.062 4.340 -0.001 0.000 0.273 201 L C -0.501 176.353 176.870 -0.026 0.000 1.013 201 L CA -1.207 53.623 54.840 -0.016 0.000 0.816 201 L CB 0.918 42.966 42.059 -0.019 0.000 1.278 201 L HN 0.295 nan 8.230 nan 0.000 0.431 202 I N 0.323 120.883 120.570 -0.018 0.000 2.822 202 I HA 0.908 5.078 4.170 -0.001 0.000 0.312 202 I C -0.469 175.647 176.117 -0.001 0.000 1.011 202 I CA -0.864 60.426 61.300 -0.017 0.000 1.105 202 I CB 1.895 39.889 38.000 -0.010 0.000 1.291 202 I HN 0.399 nan 8.210 nan 0.000 0.474 203 V N 2.675 122.603 119.914 0.024 0.000 2.864 203 V HA 0.693 4.813 4.120 -0.001 0.000 0.314 203 V C -0.340 175.804 176.094 0.084 0.000 1.073 203 V CA -0.762 61.564 62.300 0.043 0.000 0.956 203 V CB 1.715 33.570 31.823 0.053 0.000 1.023 203 V HN 0.906 nan 8.190 nan 0.000 0.435 204 K N 3.361 123.807 120.400 0.077 0.000 2.569 204 K HA 0.437 4.757 4.320 -0.001 0.000 0.259 204 K C -3.120 173.528 176.600 0.080 0.000 0.932 204 K CA -1.708 54.631 56.287 0.087 0.000 0.833 204 K CB 2.840 35.376 32.500 0.059 0.000 1.340 204 K HN 0.350 nan 8.250 nan 0.000 0.429 205 P HA -0.066 nan 4.420 nan 0.000 0.260 205 P C -0.954 176.377 177.300 0.053 0.000 1.185 205 P CA 0.215 63.364 63.100 0.081 0.000 0.763 205 P CB 0.605 32.355 31.700 0.083 0.000 0.776 206 A N 4.216 127.058 122.820 0.038 0.000 2.572 206 A HA -0.014 4.306 4.320 -0.001 0.000 0.256 206 A C 1.687 179.288 177.584 0.028 0.000 1.041 206 A CA 0.288 52.340 52.037 0.026 0.000 0.790 206 A CB -0.614 18.395 19.000 0.016 0.000 0.947 206 A HN 0.598 nan 8.150 nan 0.000 0.518 207 V N 0.935 120.865 119.914 0.027 0.000 2.469 207 V HA -0.067 4.053 4.120 -0.001 0.000 0.251 207 V C 0.748 176.855 176.094 0.022 0.000 1.064 207 V CA 1.935 64.251 62.300 0.027 0.000 1.066 207 V CB -1.325 30.512 31.823 0.023 0.000 0.667 207 V HN 0.989 nan 8.190 nan 0.000 0.461 208 K N -0.167 120.244 120.400 0.018 0.000 2.616 208 K HA 0.817 5.136 4.320 -0.001 0.000 0.255 208 K C -0.892 175.714 176.600 0.011 0.000 0.995 208 K CA -0.061 56.235 56.287 0.015 0.000 0.860 208 K CB 1.890 34.397 32.500 0.013 0.000 1.264 208 K HN 0.317 nan 8.250 nan 0.000 0.451 209 A N 0.000 122.827 122.820 0.011 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 209 A CA 0.000 52.041 52.037 0.007 0.000 0.836 209 A CB 0.000 19.005 19.000 0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486