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 4bjl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPPSAS GTPGQRVTIS cSGSSSNIGE NSVTWYQHLS GTAPKLLIYE DATA SEQUENCE DNSRASGVSD RFSASKSGTS ASLAISGLQP EDETDYYcAA WDDSLDVAVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 3 V N 1.980 121.887 119.914 -0.010 0.000 2.621 3 V HA 0.190 4.309 4.120 -0.002 0.000 0.255 3 V C -1.948 174.152 176.094 0.010 0.000 1.813 3 V CA -0.705 61.611 62.300 0.028 0.000 0.817 3 V CB 1.215 33.069 31.823 0.051 0.000 1.355 3 V HN 0.823 nan 8.190 nan 0.000 0.455 4 L N 4.514 125.745 121.223 0.013 0.000 2.410 4 L HA 0.455 4.793 4.340 -0.002 0.000 0.273 4 L C 0.916 177.789 176.870 0.006 0.000 1.144 4 L CA 0.846 55.678 54.840 -0.012 0.000 0.863 4 L CB 1.080 43.109 42.059 -0.049 0.000 1.140 4 L HN 0.793 nan 8.230 nan 0.000 0.463 5 T N 4.630 119.185 114.554 0.002 0.000 2.814 5 T HA 0.320 4.669 4.350 -0.002 0.000 0.297 5 T C 0.010 174.717 174.700 0.012 0.000 0.956 5 T CA -0.172 61.934 62.100 0.009 0.000 1.123 5 T CB 0.287 69.160 68.868 0.008 0.000 0.902 5 T HN 0.469 nan 8.240 nan 0.000 0.528 6 Q N 3.303 123.113 119.800 0.016 0.000 2.269 6 Q HA 0.305 4.644 4.340 -0.002 0.000 0.263 6 Q C -2.613 173.399 176.000 0.020 0.000 0.983 6 Q CA -2.225 53.593 55.803 0.025 0.000 0.777 6 Q CB 2.029 30.772 28.738 0.007 0.000 1.273 6 Q HN 0.332 nan 8.270 nan 0.000 0.440 7 P HA -0.087 nan 4.420 nan 0.000 0.266 7 P C -2.183 175.119 177.300 0.004 0.000 1.180 7 P CA -0.640 62.465 63.100 0.008 0.000 0.765 7 P CB 0.232 31.935 31.700 0.004 0.000 0.806 8 P HA -0.067 nan 4.420 nan 0.000 0.217 8 P C 0.382 177.679 177.300 -0.005 0.000 1.151 8 P CA 1.349 64.448 63.100 -0.002 0.000 0.828 8 P CB 0.453 32.155 31.700 0.003 0.000 0.788 9 S N -1.698 113.992 115.700 -0.016 0.000 2.564 9 S HA 0.720 5.189 4.470 -0.002 0.000 0.274 9 S C -1.706 172.867 174.600 -0.045 0.000 1.124 9 S CA -0.521 57.661 58.200 -0.030 0.000 0.869 9 S CB 1.514 64.689 63.200 -0.041 0.000 1.105 9 S HN 0.171 nan 8.310 nan 0.000 0.472 10 A N 1.932 124.725 122.820 -0.046 0.000 2.459 10 A HA 0.846 5.165 4.320 -0.002 0.000 0.296 10 A C -0.556 176.988 177.584 -0.067 0.000 1.039 10 A CA -0.373 51.629 52.037 -0.059 0.000 0.698 10 A CB 1.339 20.309 19.000 -0.049 0.000 1.261 10 A HN 1.367 nan 8.150 nan 0.000 0.405 11 S N 0.707 116.358 115.700 -0.080 0.000 2.656 11 S HA 0.996 5.465 4.470 -0.002 0.000 0.273 11 S C -0.245 174.318 174.600 -0.063 0.000 1.168 11 S CA -0.196 57.959 58.200 -0.076 0.000 0.817 11 S CB 1.327 64.460 63.200 -0.111 0.000 1.146 11 S HN 2.594 nan 8.310 nan 0.000 0.475 12 G N 0.361 109.135 108.800 -0.044 0.000 2.355 12 G HA2 0.492 4.450 3.960 -0.002 0.000 0.296 12 G HA3 0.492 4.450 3.960 -0.002 0.000 0.296 12 G C -0.629 174.271 174.900 -0.001 0.000 1.507 12 G CA -0.055 45.029 45.100 -0.026 0.000 0.823 12 G HN 1.484 nan 8.290 nan 0.000 0.569 13 T N 0.010 114.569 114.554 0.008 0.000 2.919 13 T HA 0.579 4.928 4.350 -0.002 0.000 0.302 13 T C -2.444 172.260 174.700 0.007 0.000 1.031 13 T CA -1.217 60.896 62.100 0.022 0.000 1.127 13 T CB 1.295 70.176 68.868 0.021 0.000 0.952 13 T HN 0.296 nan 8.240 nan 0.000 0.540 14 P HA 0.257 nan 4.420 nan 0.000 0.262 14 P C 1.195 178.488 177.300 -0.011 0.000 1.182 14 P CA 1.096 64.197 63.100 0.002 0.000 0.761 14 P CB 0.192 31.900 31.700 0.013 0.000 0.795 15 G N 1.290 110.074 108.800 -0.027 0.000 2.279 15 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.223 15 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.223 15 G C 0.308 175.179 174.900 -0.050 0.000 1.015 15 G CA -0.443 44.635 45.100 -0.038 0.000 0.621 15 G HN 0.559 nan 8.290 nan 0.000 0.506 16 Q N 0.762 120.536 119.800 -0.043 0.000 2.428 16 Q HA 0.238 4.577 4.340 -0.002 0.000 0.276 16 Q C 0.435 176.391 176.000 -0.074 0.000 1.059 16 Q CA 0.225 55.998 55.803 -0.049 0.000 0.923 16 Q CB 0.532 29.248 28.738 -0.037 0.000 1.283 16 Q HN 0.534 nan 8.270 nan 0.000 0.447 17 R N 1.883 122.335 120.500 -0.079 0.000 2.265 17 R HA 0.428 4.767 4.340 -0.002 0.000 0.328 17 R C -1.116 175.125 176.300 -0.099 0.000 0.969 17 R CA -0.321 55.719 56.100 -0.101 0.000 0.832 17 R CB 0.892 31.138 30.300 -0.090 0.000 1.139 17 R HN 0.380 nan 8.270 nan 0.000 0.457 18 V N 3.019 122.859 119.914 -0.123 0.000 2.994 18 V HA 0.554 4.672 4.120 -0.002 0.000 0.318 18 V C -0.566 175.441 176.094 -0.144 0.000 1.085 18 V CA -0.318 61.910 62.300 -0.120 0.000 0.998 18 V CB 2.614 34.365 31.823 -0.120 0.000 1.063 18 V HN 0.861 nan 8.190 nan 0.000 0.447 19 T N 4.626 119.105 114.554 -0.125 0.000 2.928 19 T HA 0.623 4.971 4.350 -0.002 0.000 0.296 19 T C -0.938 173.706 174.700 -0.094 0.000 1.000 19 T CA -0.141 61.882 62.100 -0.128 0.000 0.989 19 T CB 1.181 69.996 68.868 -0.088 0.000 1.005 19 T HN 0.346 nan 8.240 nan 0.000 0.442 20 I N 2.847 123.347 120.570 -0.115 0.000 2.339 20 I HA 0.466 4.634 4.170 -0.002 0.000 0.290 20 I C 0.613 176.837 176.117 0.179 0.000 0.994 20 I CA -0.522 60.795 61.300 0.029 0.000 1.191 20 I CB 1.518 39.570 38.000 0.087 0.000 1.343 20 I HN 0.646 nan 8.210 nan 0.000 0.458 21 S N 4.213 120.024 115.700 0.186 0.000 2.565 21 S HA 0.664 5.133 4.470 -0.002 0.000 0.290 21 S C -0.424 174.301 174.600 0.207 0.000 1.150 21 S CA -0.760 57.554 58.200 0.191 0.000 1.058 21 S CB 1.709 64.964 63.200 0.092 0.000 1.032 21 S HN 0.831 nan 8.310 nan 0.000 0.510 22 c N 3.040 121.743 118.600 0.172 0.000 2.949 22 c HA 0.593 5.162 4.570 -0.002 0.000 0.306 22 c C -0.180 173.927 174.090 0.028 0.000 1.045 22 c CA -0.472 55.887 56.329 0.051 0.000 1.414 22 c CB -0.559 41.903 42.510 -0.079 0.000 1.854 22 c HN 0.867 nan 8.230 nan 0.000 0.487 23 S N 3.990 119.704 115.700 0.023 0.000 3.036 23 S HA 0.467 4.935 4.470 -0.002 0.000 0.301 23 S C 0.907 175.506 174.600 -0.001 0.000 1.205 23 S CA 0.083 58.292 58.200 0.015 0.000 0.999 23 S CB 0.450 63.661 63.200 0.018 0.000 1.337 23 S HN 1.029 nan 8.310 nan 0.000 0.515 24 G N 2.031 110.825 108.800 -0.010 0.000 2.553 24 G HA2 0.482 4.440 3.960 -0.002 0.000 0.278 24 G HA3 0.482 4.440 3.960 -0.002 0.000 0.278 24 G C -0.181 174.711 174.900 -0.013 0.000 1.349 24 G CA -0.556 44.529 45.100 -0.023 0.000 1.037 24 G HN 0.558 nan 8.290 nan 0.000 0.508 25 S N -1.504 114.186 115.700 -0.018 0.000 2.718 25 S HA 0.373 4.842 4.470 -0.002 0.000 0.300 25 S C 0.655 175.253 174.600 -0.003 0.000 1.117 25 S CA -0.583 57.611 58.200 -0.010 0.000 1.002 25 S CB 1.780 64.972 63.200 -0.014 0.000 1.092 25 S HN 0.457 nan 8.310 nan 0.000 0.542 26 S N 1.827 117.528 115.700 0.001 0.000 3.361 26 S HA 0.068 4.536 4.470 -0.002 0.000 0.246 26 S C 1.040 175.645 174.600 0.009 0.000 1.237 26 S CA 0.185 58.389 58.200 0.007 0.000 1.240 26 S CB -1.014 62.190 63.200 0.007 0.000 1.154 26 S HN 0.746 nan 8.310 nan 0.000 0.461 27 S N 0.091 115.795 115.700 0.008 0.000 3.113 27 S HA 0.028 4.497 4.470 -0.002 0.000 0.265 27 S C 1.107 175.720 174.600 0.022 0.000 1.079 27 S CA -0.005 58.204 58.200 0.014 0.000 0.892 27 S CB -0.153 63.048 63.200 0.003 0.000 0.880 27 S HN 0.541 nan 8.310 nan 0.000 0.444 28 N N 3.268 121.969 118.700 0.001 0.000 2.426 28 N HA 0.308 5.046 4.740 -0.002 0.000 0.205 28 N C 1.734 177.251 175.510 0.011 0.000 1.040 28 N CA 0.855 53.905 53.050 -0.001 0.000 0.990 28 N CB -0.773 37.680 38.487 -0.058 0.000 1.215 28 N HN 0.353 nan 8.380 nan 0.000 0.491 29 I N 0.312 120.881 120.570 -0.002 0.000 2.315 29 I HA 0.000 4.169 4.170 -0.002 0.000 0.248 29 I C 1.318 177.449 176.117 0.023 0.000 1.117 29 I CA 1.057 62.364 61.300 0.011 0.000 1.404 29 I CB -1.184 36.824 38.000 0.013 0.000 1.071 29 I HN 0.258 nan 8.210 nan 0.000 0.419 30 G N 1.230 110.040 108.800 0.018 0.000 3.180 30 G HA2 0.144 4.103 3.960 -0.002 0.000 0.252 30 G HA3 0.144 4.103 3.960 -0.002 0.000 0.252 30 G C 0.459 175.373 174.900 0.022 0.000 0.871 30 G CA 0.354 45.466 45.100 0.019 0.000 1.979 30 G HN 0.418 nan 8.290 nan 0.000 0.624 31 E N -0.723 119.493 120.200 0.026 0.000 2.089 31 E HA -0.140 4.209 4.350 -0.002 0.000 0.202 31 E C 0.334 176.951 176.600 0.027 0.000 0.803 31 E CA -0.021 56.394 56.400 0.025 0.000 1.970 31 E CB -0.993 28.724 29.700 0.028 0.000 3.879 31 E HN 0.367 nan 8.360 nan 0.000 0.756 32 N N 0.836 119.560 118.700 0.041 0.000 2.483 32 N HA 0.281 5.020 4.740 -0.002 0.000 0.269 32 N C -0.459 175.073 175.510 0.038 0.000 1.209 32 N CA 0.113 53.191 53.050 0.048 0.000 0.969 32 N CB 1.007 39.560 38.487 0.111 0.000 1.173 32 N HN 0.048 nan 8.380 nan 0.000 0.475 33 S N 0.270 115.985 115.700 0.026 0.000 2.546 33 S HA 0.105 4.573 4.470 -0.002 0.000 0.290 33 S C 0.013 174.629 174.600 0.027 0.000 1.290 33 S CA -0.344 57.864 58.200 0.014 0.000 1.069 33 S CB 0.220 63.407 63.200 -0.021 0.000 0.846 33 S HN 0.206 nan 8.310 nan 0.000 0.495 34 V N 4.543 124.480 119.914 0.038 0.000 2.448 34 V HA 0.449 4.568 4.120 -0.002 0.000 0.295 34 V C 0.069 176.191 176.094 0.047 0.000 1.025 34 V CA -0.857 61.453 62.300 0.016 0.000 0.859 34 V CB 1.918 33.753 31.823 0.020 0.000 0.988 34 V HN 0.925 nan 8.190 nan 0.000 0.431 35 T N 1.947 116.479 114.554 -0.036 0.000 2.794 35 T HA 0.598 4.946 4.350 -0.002 0.000 0.280 35 T C -1.081 173.514 174.700 -0.176 0.000 0.987 35 T CA -0.409 61.651 62.100 -0.067 0.000 0.993 35 T CB 0.974 69.818 68.868 -0.041 0.000 0.939 35 T HN 0.561 nan 8.240 nan 0.000 0.449 36 W N 2.041 123.180 121.300 -0.269 0.000 2.600 36 W HA 0.579 5.237 4.660 -0.003 0.000 0.325 36 W C -1.200 175.090 176.519 -0.382 0.000 1.034 36 W CA -0.961 56.284 57.345 -0.166 0.000 1.226 36 W CB 1.117 30.586 29.460 0.014 0.000 1.379 36 W HN 0.620 nan 8.180 nan 0.000 0.466 37 Y N 1.950 122.495 120.300 0.407 0.000 2.377 37 Y HA 0.337 4.886 4.550 -0.002 0.000 0.339 37 Y C 0.348 176.411 175.900 0.272 0.000 1.011 37 Y CA -1.299 56.968 58.100 0.278 0.000 1.093 37 Y CB 1.628 40.213 38.460 0.207 0.000 1.201 37 Y HN 0.361 nan 8.280 nan 0.000 0.455 38 Q N 3.092 123.012 119.800 0.200 0.000 2.235 38 Q HA 0.427 4.765 4.340 -0.002 0.000 0.256 38 Q C -1.693 174.310 176.000 0.006 0.000 0.951 38 Q CA -0.811 54.845 55.803 -0.245 0.000 0.890 38 Q CB 1.511 29.950 28.738 -0.497 0.000 1.279 38 Q HN 0.857 nan 8.270 nan 0.000 0.444 39 H N 3.039 122.035 119.070 -0.123 0.000 2.840 39 H HA 0.438 4.993 4.556 -0.003 0.000 0.340 39 H C -2.228 173.091 175.328 -0.015 0.000 1.004 39 H CA -0.541 55.509 56.048 0.004 0.000 1.288 39 H CB 1.253 31.087 29.762 0.120 0.000 1.607 39 H HN 0.697 nan 8.280 nan 0.000 0.522 40 L N 4.409 125.319 121.223 -0.521 0.000 2.287 40 L HA 0.380 4.718 4.340 -0.002 0.000 0.287 40 L C 0.037 176.537 176.870 -0.617 0.000 1.022 40 L CA -0.409 54.133 54.840 -0.498 0.000 0.814 40 L CB 1.261 43.209 42.059 -0.184 0.000 1.217 40 L HN 0.793 nan 8.230 nan 0.000 0.420 41 S N 3.763 119.166 115.700 -0.495 0.000 2.558 41 S HA 0.328 4.797 4.470 -0.002 0.000 0.291 41 S C 1.239 175.801 174.600 -0.065 0.000 1.306 41 S CA 0.611 58.709 58.200 -0.169 0.000 1.056 41 S CB 0.288 63.457 63.200 -0.052 0.000 0.836 41 S HN 1.352 nan 8.310 nan 0.000 0.504 42 G N 2.816 111.628 108.800 0.020 0.000 2.176 42 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.253 42 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.253 42 G C 0.228 175.147 174.900 0.031 0.000 0.979 42 G CA 0.294 45.407 45.100 0.022 0.000 0.641 42 G HN 1.128 nan 8.290 nan 0.000 0.530 43 T N 0.373 114.958 114.554 0.051 0.000 2.912 43 T HA 0.724 5.073 4.350 -0.002 0.000 0.299 43 T C 0.288 175.078 174.700 0.150 0.000 1.052 43 T CA 0.383 62.521 62.100 0.063 0.000 0.996 43 T CB 1.808 70.690 68.868 0.023 0.000 1.070 43 T HN 1.432 nan 8.240 nan 0.000 0.465 44 A N 4.361 127.235 122.820 0.090 0.000 2.462 44 A HA 0.576 4.895 4.320 -0.002 0.000 0.243 44 A C -2.039 175.604 177.584 0.098 0.000 1.076 44 A CA -0.952 51.118 52.037 0.054 0.000 0.773 44 A CB -0.526 18.485 19.000 0.019 0.000 1.010 44 A HN 0.552 nan 8.150 nan 0.000 0.493 45 P HA 0.127 nan 4.420 nan 0.000 0.269 45 P C -0.699 176.684 177.300 0.137 0.000 1.217 45 P CA 0.156 63.311 63.100 0.090 0.000 0.783 45 P CB 0.413 32.050 31.700 -0.105 0.000 0.898 46 K N 1.057 121.576 120.400 0.198 0.000 2.259 46 K HA 0.385 4.704 4.320 -0.002 0.000 0.252 46 K C -0.513 176.255 176.600 0.279 0.000 0.936 46 K CA -1.131 55.262 56.287 0.176 0.000 0.810 46 K CB 1.875 34.416 32.500 0.069 0.000 1.143 46 K HN 0.333 nan 8.250 nan 0.000 0.427 47 L N 4.583 125.935 121.223 0.215 0.000 2.325 47 L HA 0.149 4.488 4.340 -0.002 0.000 0.284 47 L C 0.526 177.388 176.870 -0.012 0.000 1.089 47 L CA 0.293 55.175 54.840 0.071 0.000 0.836 47 L CB -0.037 42.100 42.059 0.130 0.000 1.184 47 L HN 0.689 nan 8.230 nan 0.000 0.444 48 L N 3.989 125.175 121.223 -0.061 0.000 2.035 48 L HA 0.155 4.494 4.340 -0.002 0.000 0.207 48 L C 0.125 176.999 176.870 0.006 0.000 1.173 48 L CA 0.180 54.995 54.840 -0.041 0.000 0.852 48 L CB -0.020 42.056 42.059 0.029 0.000 0.946 48 L HN 0.451 nan 8.230 nan 0.000 0.483 49 I N -0.445 120.173 120.570 0.079 0.000 2.331 49 I HA -0.016 4.153 4.170 -0.002 0.000 0.292 49 I C 0.669 176.904 176.117 0.196 0.000 0.998 49 I CA -0.216 61.165 61.300 0.136 0.000 1.267 49 I CB 0.978 39.049 38.000 0.118 0.000 1.386 49 I HN 0.183 nan 8.210 nan 0.000 0.476 50 Y N 5.553 125.866 120.300 0.021 0.000 2.231 50 Y HA 0.225 4.774 4.550 -0.002 0.000 0.294 50 Y C 0.384 176.301 175.900 0.028 0.000 1.120 50 Y CA 0.861 58.965 58.100 0.007 0.000 1.141 50 Y CB 0.046 38.511 38.460 0.009 0.000 1.022 50 Y HN 0.558 nan 8.280 nan 0.000 0.523 51 E N 1.272 121.566 120.200 0.156 0.000 3.117 51 E HA 0.147 4.496 4.350 -0.002 0.000 0.262 51 E C -0.901 175.757 176.600 0.096 0.000 1.202 51 E CA 0.096 56.493 56.400 -0.005 0.000 0.853 51 E CB 0.406 30.005 29.700 -0.169 0.000 1.426 51 E HN 0.330 nan 8.360 nan 0.000 0.387 52 D N 0.484 120.968 120.400 0.140 0.000 4.086 52 D HA -0.246 4.393 4.640 -0.002 0.000 0.197 52 D C 0.994 177.407 176.300 0.187 0.000 1.042 52 D CA 2.321 56.423 54.000 0.170 0.000 2.327 52 D CB -0.930 39.934 40.800 0.108 0.000 1.166 52 D HN 0.622 nan 8.370 nan 0.000 0.431 53 N N -0.441 118.344 118.700 0.141 0.000 2.360 53 N HA 0.055 4.793 4.740 -0.002 0.000 0.211 53 N C -0.189 175.389 175.510 0.113 0.000 1.147 53 N CA -0.053 53.059 53.050 0.103 0.000 0.866 53 N CB 0.577 39.107 38.487 0.071 0.000 1.206 53 N HN 0.023 nan 8.380 nan 0.000 0.478 54 S N 2.152 117.958 115.700 0.177 0.000 2.429 54 S HA 0.054 4.523 4.470 -0.002 0.000 0.292 54 S C 0.266 175.002 174.600 0.226 0.000 1.183 54 S CA -0.498 57.837 58.200 0.225 0.000 1.088 54 S CB 0.516 63.939 63.200 0.371 0.000 1.018 54 S HN 0.312 nan 8.310 nan 0.000 0.511 55 R N 2.563 123.076 120.500 0.022 0.000 2.641 55 R HA 0.484 4.822 4.340 -0.002 0.000 0.269 55 R C 0.320 176.461 176.300 -0.264 0.000 1.074 55 R CA -0.302 55.769 56.100 -0.048 0.000 1.133 55 R CB 0.323 30.609 30.300 -0.024 0.000 1.029 55 R HN 0.572 nan 8.270 nan 0.000 0.488 56 A N 1.901 124.621 122.820 -0.167 0.000 2.257 56 A HA 0.368 4.686 4.320 -0.002 0.000 0.290 56 A C -0.403 177.094 177.584 -0.146 0.000 1.201 56 A CA -0.217 51.694 52.037 -0.210 0.000 0.863 56 A CB 0.501 19.476 19.000 -0.043 0.000 1.256 56 A HN 0.893 nan 8.150 nan 0.000 0.506 57 S N -1.951 113.687 115.700 -0.103 0.000 2.578 57 S HA 0.619 5.087 4.470 -0.002 0.000 0.283 57 S C 0.834 175.422 174.600 -0.020 0.000 1.195 57 S CA 0.359 58.525 58.200 -0.058 0.000 1.050 57 S CB 1.096 64.267 63.200 -0.047 0.000 1.012 57 S HN 2.584 nan 8.310 nan 0.000 0.511 58 G N 1.048 109.846 108.800 -0.004 0.000 2.659 58 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.212 58 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.212 58 G C 0.104 175.023 174.900 0.032 0.000 1.226 58 G CA -0.220 44.889 45.100 0.015 0.000 0.739 58 G HN 1.596 nan 8.290 nan 0.000 0.528 59 V N 2.663 122.585 119.914 0.014 0.000 2.752 59 V HA 0.362 4.481 4.120 -0.002 0.000 0.306 59 V C 0.944 177.113 176.094 0.125 0.000 1.099 59 V CA 0.978 63.301 62.300 0.039 0.000 1.240 59 V CB 1.002 32.814 31.823 -0.018 0.000 0.887 59 V HN 0.699 nan 8.190 nan 0.000 0.499 60 S N 2.841 118.713 115.700 0.287 0.000 2.617 60 S HA 0.249 4.718 4.470 -0.002 0.000 0.283 60 S C 0.929 175.648 174.600 0.197 0.000 1.189 60 S CA -0.691 57.660 58.200 0.253 0.000 1.036 60 S CB 1.240 64.616 63.200 0.295 0.000 1.014 60 S HN 0.838 nan 8.310 nan 0.000 0.522 61 D N 1.702 122.132 120.400 0.049 0.000 2.221 61 D HA -0.146 4.493 4.640 -0.002 0.000 0.204 61 D C 1.639 177.885 176.300 -0.091 0.000 0.982 61 D CA 0.872 54.865 54.000 -0.012 0.000 0.857 61 D CB -0.038 40.745 40.800 -0.028 0.000 0.934 61 D HN 0.519 nan 8.370 nan 0.000 0.475 62 R N 0.751 121.129 120.500 -0.203 0.000 2.083 62 R HA -0.084 4.255 4.340 -0.002 0.000 0.237 62 R C 0.776 176.807 176.300 -0.450 0.000 1.137 62 R CA 0.592 56.450 56.100 -0.404 0.000 0.951 62 R CB -0.760 29.139 30.300 -0.668 0.000 0.851 62 R HN 0.157 nan 8.270 nan 0.000 0.434 63 F N 2.288 122.193 119.950 -0.075 0.000 2.466 63 F HA 0.140 4.665 4.527 -0.003 0.000 0.363 63 F C 0.414 176.142 175.800 -0.120 0.000 1.109 63 F CA -0.273 57.658 58.000 -0.114 0.000 1.161 63 F CB 0.509 39.459 39.000 -0.084 0.000 1.117 63 F HN -0.112 nan 8.300 nan 0.000 0.539 64 S N 1.800 117.482 115.700 -0.030 0.000 2.607 64 S HA 0.952 5.421 4.470 -0.002 0.000 0.303 64 S C -0.586 173.931 174.600 -0.139 0.000 1.086 64 S CA -0.958 57.200 58.200 -0.070 0.000 0.995 64 S CB 2.123 65.270 63.200 -0.089 0.000 1.084 64 S HN 0.795 nan 8.310 nan 0.000 0.507 65 A N 0.969 123.727 122.820 -0.103 0.000 2.513 65 A HA 0.734 5.053 4.320 -0.002 0.000 0.296 65 A C -0.789 176.783 177.584 -0.019 0.000 1.052 65 A CA -0.598 51.364 52.037 -0.124 0.000 0.714 65 A CB 1.567 20.473 19.000 -0.156 0.000 1.279 65 A HN 0.725 nan 8.150 nan 0.000 0.397 66 S N 2.391 118.093 115.700 0.003 0.000 2.669 66 S HA 0.440 4.909 4.470 -0.002 0.000 0.315 66 S C -0.306 174.349 174.600 0.093 0.000 1.106 66 S CA -0.546 57.678 58.200 0.040 0.000 1.107 66 S CB 0.412 63.623 63.200 0.018 0.000 0.990 66 S HN 0.736 nan 8.310 nan 0.000 0.471 67 K N 2.867 123.332 120.400 0.107 0.000 2.138 67 K HA 0.482 4.800 4.320 -0.002 0.000 0.251 67 K C 0.043 176.690 176.600 0.078 0.000 1.015 67 K CA -0.188 56.171 56.287 0.120 0.000 0.917 67 K CB 1.268 33.833 32.500 0.110 0.000 1.021 67 K HN 0.646 nan 8.250 nan 0.000 0.485 68 S N -0.198 115.544 115.700 0.070 0.000 4.019 68 S HA 0.398 4.867 4.470 -0.002 0.000 0.199 68 S C 0.522 175.145 174.600 0.038 0.000 1.177 68 S CA -0.017 58.212 58.200 0.048 0.000 1.478 68 S CB -0.018 63.209 63.200 0.045 0.000 1.580 68 S HN 0.796 nan 8.310 nan 0.000 0.766 69 G N 0.779 109.599 108.800 0.033 0.000 2.935 69 G HA2 0.176 4.134 3.960 -0.002 0.000 0.157 69 G HA3 0.176 4.134 3.960 -0.002 0.000 0.157 69 G C 0.078 174.995 174.900 0.029 0.000 1.712 69 G CA 0.581 45.696 45.100 0.025 0.000 1.071 69 G HN 0.554 nan 8.290 nan 0.000 0.539 70 T N 1.046 115.614 114.554 0.023 0.000 3.722 70 T HA 0.395 4.743 4.350 -0.002 0.000 0.247 70 T C -0.258 174.459 174.700 0.027 0.000 1.004 70 T CA 0.459 62.571 62.100 0.021 0.000 0.947 70 T CB -0.741 68.135 68.868 0.014 0.000 1.114 70 T HN 0.325 nan 8.240 nan 0.000 0.633 71 S N 0.296 116.022 115.700 0.043 0.000 2.537 71 S HA 0.757 5.226 4.470 -0.002 0.000 0.271 71 S C -0.434 174.227 174.600 0.101 0.000 1.148 71 S CA -1.074 57.164 58.200 0.062 0.000 0.868 71 S CB 1.943 65.176 63.200 0.055 0.000 1.115 71 S HN 0.424 nan 8.310 nan 0.000 0.461 72 A N 1.130 124.047 122.820 0.162 0.000 2.389 72 A HA 0.987 5.305 4.320 -0.002 0.000 0.293 72 A C -0.685 177.094 177.584 0.326 0.000 1.186 72 A CA -0.878 51.321 52.037 0.270 0.000 0.828 72 A CB 1.516 20.754 19.000 0.396 0.000 1.369 72 A HN 0.740 nan 8.150 nan 0.000 0.446 73 S N 0.314 116.188 115.700 0.290 0.000 2.614 73 S HA 0.317 4.786 4.470 -0.002 0.000 0.259 73 S C -1.259 173.180 174.600 -0.269 0.000 1.118 73 S CA -0.424 57.821 58.200 0.074 0.000 1.065 73 S CB 0.755 63.970 63.200 0.025 0.000 1.121 73 S HN 0.633 nan 8.310 nan 0.000 0.458 74 L N 3.551 124.315 121.223 -0.765 0.000 2.331 74 L HA 0.704 5.043 4.340 -0.002 0.000 0.278 74 L C -0.072 176.506 176.870 -0.487 0.000 1.106 74 L CA -0.129 54.118 54.840 -0.988 0.000 0.824 74 L CB 0.987 42.011 42.059 -1.724 0.000 1.142 74 L HN 0.767 nan 8.230 nan 0.000 0.443 75 A N 5.805 128.425 122.820 -0.333 0.000 2.310 75 A HA 0.505 4.824 4.320 -0.002 0.000 0.304 75 A C -0.491 176.952 177.584 -0.235 0.000 1.231 75 A CA -0.553 51.343 52.037 -0.235 0.000 0.799 75 A CB 0.576 19.472 19.000 -0.173 0.000 1.162 75 A HN 0.589 nan 8.150 nan 0.000 0.486 76 I N 2.472 122.892 120.570 -0.251 0.000 2.320 76 I HA 0.063 4.232 4.170 -0.002 0.000 0.283 76 I C 0.905 176.826 176.117 -0.325 0.000 1.086 76 I CA 0.256 61.364 61.300 -0.320 0.000 1.539 76 I CB -0.177 37.676 38.000 -0.244 0.000 1.504 76 I HN 0.468 nan 8.210 nan 0.000 0.661 77 S N 3.449 118.976 115.700 -0.289 0.000 3.404 77 S HA 0.243 4.712 4.470 -0.002 0.000 0.219 77 S C 1.303 175.769 174.600 -0.223 0.000 0.894 77 S CA 0.670 58.738 58.200 -0.219 0.000 1.461 77 S CB -0.791 62.303 63.200 -0.177 0.000 1.513 77 S HN 0.859 nan 8.310 nan 0.000 0.564 78 G N 1.204 109.884 108.800 -0.200 0.000 3.698 78 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.222 78 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.222 78 G C -0.094 174.724 174.900 -0.138 0.000 0.908 78 G CA -1.039 43.965 45.100 -0.160 0.000 1.077 78 G HN 0.509 nan 8.290 nan 0.000 0.709 79 L N 1.048 122.194 121.223 -0.129 0.000 3.163 79 L HA -0.133 4.205 4.340 -0.002 0.000 0.327 79 L C 0.843 177.684 176.870 -0.048 0.000 1.030 79 L CA 1.085 55.875 54.840 -0.083 0.000 0.897 79 L CB 0.234 42.258 42.059 -0.058 0.000 1.389 79 L HN 0.509 nan 8.230 nan 0.000 0.530 80 Q N 5.913 125.693 119.800 -0.034 0.000 2.351 80 Q HA 0.344 4.682 4.340 -0.002 0.000 0.273 80 Q C -1.938 174.082 176.000 0.033 0.000 1.077 80 Q CA -1.812 53.990 55.803 -0.002 0.000 0.843 80 Q CB 2.251 30.986 28.738 -0.005 0.000 1.367 80 Q HN 0.228 nan 8.270 nan 0.000 0.449 81 P HA -0.081 nan 4.420 nan 0.000 0.234 81 P C -0.073 177.275 177.300 0.080 0.000 1.167 81 P CA 0.895 64.032 63.100 0.061 0.000 0.763 81 P CB 0.307 32.038 31.700 0.052 0.000 0.835 82 E N -0.655 119.600 120.200 0.092 0.000 2.478 82 E HA -0.043 4.306 4.350 -0.002 0.000 0.194 82 E C 0.527 177.220 176.600 0.156 0.000 1.045 82 E CA 0.549 57.013 56.400 0.107 0.000 0.868 82 E CB -0.441 29.324 29.700 0.108 0.000 0.885 82 E HN 0.343 nan 8.360 nan 0.000 0.505 83 D N 1.800 122.312 120.400 0.187 0.000 2.363 83 D HA -0.046 4.593 4.640 -0.002 0.000 0.220 83 D C -0.072 176.404 176.300 0.294 0.000 0.994 83 D CA 0.509 54.685 54.000 0.293 0.000 0.890 83 D CB -0.049 40.888 40.800 0.229 0.000 0.906 83 D HN 0.369 nan 8.370 nan 0.000 0.530 84 E N 0.542 120.852 120.200 0.182 0.000 1.996 84 E HA 0.337 4.686 4.350 -0.002 0.000 0.280 84 E C 0.059 176.729 176.600 0.117 0.000 1.092 84 E CA 0.081 56.574 56.400 0.154 0.000 0.862 84 E CB 1.006 30.767 29.700 0.101 0.000 1.066 84 E HN -0.172 nan 8.360 nan 0.000 0.396 85 T N 1.604 116.240 114.554 0.138 0.000 2.598 85 T HA 0.289 4.638 4.350 -0.002 0.000 0.289 85 T C -1.358 173.333 174.700 -0.015 0.000 1.056 85 T CA -0.846 61.236 62.100 -0.031 0.000 1.088 85 T CB 1.227 69.980 68.868 -0.192 0.000 1.519 85 T HN 0.271 nan 8.240 nan 0.000 0.488 86 D N 0.108 120.399 120.400 -0.182 0.000 2.457 86 D HA 0.617 5.256 4.640 -0.002 0.000 0.240 86 D C -1.485 174.652 176.300 -0.272 0.000 1.041 86 D CA -0.057 53.908 54.000 -0.059 0.000 0.861 86 D CB 1.103 42.007 40.800 0.174 0.000 1.394 86 D HN 0.372 nan 8.370 nan 0.000 0.473 87 Y N 0.872 121.186 120.300 0.022 0.000 2.315 87 Y HA 0.353 4.901 4.550 -0.003 0.000 0.324 87 Y C -0.970 174.961 175.900 0.052 0.000 1.062 87 Y CA -0.961 57.276 58.100 0.227 0.000 1.159 87 Y CB 0.792 39.455 38.460 0.337 0.000 1.145 87 Y HN 0.246 nan 8.280 nan 0.000 0.442 88 Y N 1.792 122.320 120.300 0.379 0.000 2.387 88 Y HA 0.615 5.164 4.550 -0.003 0.000 0.330 88 Y C 0.319 176.279 175.900 0.100 0.000 1.133 88 Y CA -1.357 56.875 58.100 0.220 0.000 1.152 88 Y CB 1.453 40.034 38.460 0.201 0.000 1.215 88 Y HN 0.694 nan 8.280 nan 0.000 0.466 89 c N 0.821 119.383 118.600 -0.064 0.000 2.396 89 c HA 0.990 5.559 4.570 -0.002 0.000 0.321 89 c C -0.243 173.780 174.090 -0.112 0.000 1.233 89 c CA -0.900 55.120 56.329 -0.515 0.000 1.440 89 c CB -0.081 41.704 42.510 -1.209 0.000 2.110 89 c HN 1.014 nan 8.230 nan 0.000 0.473 90 A N 2.769 125.549 122.820 -0.067 0.000 2.355 90 A HA 1.059 5.377 4.320 -0.002 0.000 0.324 90 A C -0.067 177.419 177.584 -0.163 0.000 1.117 90 A CA 0.195 52.153 52.037 -0.132 0.000 0.785 90 A CB 1.372 20.402 19.000 0.050 0.000 1.254 90 A HN 2.466 nan 8.150 nan 0.000 0.453 91 A N 0.970 123.660 122.820 -0.215 0.000 2.529 91 A HA 0.749 5.068 4.320 -0.002 0.000 0.296 91 A C -1.848 175.700 177.584 -0.060 0.000 1.205 91 A CA -0.431 51.556 52.037 -0.083 0.000 0.671 91 A CB 0.687 19.639 19.000 -0.079 0.000 1.301 91 A HN 1.240 nan 8.150 nan 0.000 0.450 92 W N 1.531 122.750 121.300 -0.135 0.000 2.417 92 W HA 0.440 5.099 4.660 -0.002 0.000 0.315 92 W C -1.162 175.300 176.519 -0.094 0.000 1.045 92 W CA -0.041 57.231 57.345 -0.121 0.000 1.221 92 W CB 1.717 31.121 29.460 -0.092 0.000 1.309 92 W HN 0.908 nan 8.180 nan 0.000 0.453 93 D N 1.684 121.731 120.400 -0.589 0.000 2.301 93 D HA 0.095 4.734 4.640 -0.002 0.000 0.287 93 D C -0.045 176.209 176.300 -0.077 0.000 1.179 93 D CA 0.486 54.314 54.000 -0.286 0.000 1.060 93 D CB 0.881 41.488 40.800 -0.322 0.000 1.135 93 D HN 0.314 nan 8.370 nan 0.000 0.531 94 D N -2.008 118.348 120.400 -0.074 0.000 2.601 94 D HA 0.018 4.657 4.640 -0.002 0.000 0.350 94 D C -0.141 176.146 176.300 -0.022 0.000 1.386 94 D CA 0.068 54.079 54.000 0.018 0.000 0.929 94 D CB 0.080 40.911 40.800 0.051 0.000 1.456 94 D HN 0.124 nan 8.370 nan 0.000 0.430 95 S N 0.047 115.700 115.700 -0.078 0.000 2.840 95 S HA 0.379 4.848 4.470 -0.002 0.000 0.235 95 S C 1.108 175.674 174.600 -0.056 0.000 0.968 95 S CA 0.066 58.230 58.200 -0.061 0.000 1.026 95 S CB 0.752 63.913 63.200 -0.066 0.000 0.788 95 S HN 0.340 nan 8.310 nan 0.000 0.487 96 L N -0.531 120.669 121.223 -0.039 0.000 1.330 96 L HA 0.140 4.478 4.340 -0.002 0.000 0.038 96 L C -1.530 175.378 176.870 0.065 0.000 1.656 96 L CA 0.561 55.398 54.840 -0.005 0.000 1.034 96 L CB 0.359 42.399 42.059 -0.032 0.000 1.964 96 L HN 0.277 nan 8.230 nan 0.000 0.408 97 D N 0.549 120.998 120.400 0.082 0.000 4.334 97 D HA 0.222 4.860 4.640 -0.002 0.000 0.192 97 D C -1.416 175.084 176.300 0.333 0.000 1.347 97 D CA 0.592 54.840 54.000 0.413 0.000 1.193 97 D CB -0.282 40.702 40.800 0.307 0.000 1.225 97 D HN 0.207 nan 8.370 nan 0.000 0.897 98 V N -1.107 118.489 119.914 -0.530 0.000 2.914 98 V HA 1.008 5.127 4.120 -0.002 0.000 0.314 98 V C 0.363 175.336 176.094 -1.870 0.000 1.084 98 V CA -0.905 60.660 62.300 -1.224 0.000 0.963 98 V CB 1.738 33.249 31.823 -0.519 0.000 1.025 98 V HN 0.377 nan 8.190 nan 0.000 0.432 99 A N 2.885 124.641 122.820 -1.772 0.000 2.279 99 A HA 0.747 5.066 4.320 -0.002 0.000 0.306 99 A C -0.179 176.855 177.584 -0.916 0.000 1.300 99 A CA -0.468 50.880 52.037 -1.149 0.000 0.925 99 A CB 0.217 18.754 19.000 -0.772 0.000 1.152 99 A HN 1.194 nan 8.150 nan 0.000 0.544 100 V N 2.250 121.759 119.914 -0.674 0.000 2.617 100 V HA 0.639 4.758 4.120 -0.002 0.000 0.298 100 V C -0.322 175.485 176.094 -0.479 0.000 1.048 100 V CA -0.485 61.554 62.300 -0.436 0.000 0.964 100 V CB 0.594 32.291 31.823 -0.210 0.000 1.004 100 V HN 0.658 nan 8.190 nan 0.000 0.466 101 F N 0.663 120.563 119.950 -0.083 0.000 2.572 101 F HA 0.842 5.367 4.527 -0.002 0.000 0.342 101 F C 0.879 176.672 175.800 -0.012 0.000 1.064 101 F CA -1.303 56.676 58.000 -0.035 0.000 1.008 101 F CB 0.698 39.695 39.000 -0.006 0.000 1.303 101 F HN 0.659 nan 8.300 nan 0.000 0.492 102 G N -0.755 108.202 108.800 0.261 0.000 2.476 102 G HA2 0.426 4.384 3.960 -0.002 0.000 0.286 102 G HA3 0.426 4.384 3.960 -0.002 0.000 0.286 102 G C 0.280 175.288 174.900 0.180 0.000 1.177 102 G CA -0.569 44.607 45.100 0.127 0.000 0.870 102 G HN 0.668 nan 8.290 nan 0.000 0.528 103 T N 0.095 114.701 114.554 0.086 0.000 3.163 103 T HA 0.331 4.680 4.350 -0.002 0.000 0.260 103 T C 1.353 176.053 174.700 -0.000 0.000 1.156 103 T CA 0.911 63.056 62.100 0.076 0.000 1.072 103 T CB -0.726 68.168 68.868 0.043 0.000 0.937 103 T HN 1.818 nan 8.240 nan 0.000 0.528 104 G N 1.115 109.822 108.800 -0.154 0.000 2.758 104 G HA2 0.079 4.038 3.960 -0.002 0.000 0.686 104 G HA3 0.079 4.038 3.960 -0.002 0.000 0.686 104 G C -0.259 174.514 174.900 -0.211 0.000 1.389 104 G CA -0.451 44.329 45.100 -0.533 0.000 0.845 104 G HN 1.000 nan 8.290 nan 0.000 0.572 105 T N -1.108 113.355 114.554 -0.151 0.000 3.105 105 T HA 0.634 4.982 4.350 -0.002 0.000 0.321 105 T C -0.715 174.020 174.700 0.057 0.000 1.135 105 T CA -0.440 61.657 62.100 -0.004 0.000 1.053 105 T CB 1.934 70.835 68.868 0.054 0.000 1.133 105 T HN 0.787 nan 8.240 nan 0.000 0.463 106 K N 3.186 123.611 120.400 0.043 0.000 2.211 106 K HA 0.557 4.876 4.320 -0.002 0.000 0.275 106 K C -0.163 176.479 176.600 0.070 0.000 1.024 106 K CA -0.760 55.569 56.287 0.070 0.000 0.887 106 K CB 1.499 34.016 32.500 0.028 0.000 1.084 106 K HN 0.688 nan 8.250 nan 0.000 0.463 107 V N 2.373 122.372 119.914 0.141 0.000 2.427 107 V HA 0.521 4.640 4.120 -0.002 0.000 0.286 107 V C -0.674 175.457 176.094 0.062 0.000 1.034 107 V CA -0.132 62.221 62.300 0.087 0.000 0.893 107 V CB 1.433 33.305 31.823 0.083 0.000 0.982 107 V HN 0.773 nan 8.190 nan 0.000 0.452 108 T N 4.387 118.941 114.554 -0.001 0.000 2.792 108 T HA 0.523 4.872 4.350 -0.002 0.000 0.280 108 T C -0.338 174.356 174.700 -0.009 0.000 0.990 108 T CA -0.512 61.574 62.100 -0.024 0.000 0.960 108 T CB 1.401 70.182 68.868 -0.144 0.000 0.939 108 T HN 0.649 nan 8.240 nan 0.000 0.439 109 V N 4.660 124.599 119.914 0.042 0.000 2.370 109 V HA 0.136 4.255 4.120 -0.002 0.000 0.257 109 V C 0.380 176.529 176.094 0.092 0.000 1.064 109 V CA -0.585 61.747 62.300 0.053 0.000 0.975 109 V CB -0.187 31.675 31.823 0.064 0.000 1.067 109 V HN 0.744 nan 8.190 nan 0.000 0.485 110 L N 5.027 126.293 121.223 0.071 0.000 2.706 110 L HA 0.073 4.411 4.340 -0.002 0.000 0.282 110 L C 1.418 178.414 176.870 0.211 0.000 1.219 110 L CA 1.484 56.428 54.840 0.172 0.000 0.935 110 L CB 0.400 42.532 42.059 0.122 0.000 1.204 110 L HN 0.713 nan 8.230 nan 0.000 0.491 111 G N 3.151 112.151 108.800 0.332 0.000 3.274 111 G HA2 0.148 4.107 3.960 -0.002 0.000 0.250 111 G HA3 0.148 4.107 3.960 -0.002 0.000 0.250 111 G C -0.012 174.935 174.900 0.078 0.000 1.024 111 G CA -0.029 45.180 45.100 0.181 0.000 0.840 111 G HN 0.509 nan 8.290 nan 0.000 0.522 112 Q N 0.514 120.410 119.800 0.160 0.000 2.391 112 Q HA 0.324 4.662 4.340 -0.002 0.000 0.279 112 Q C -2.976 173.138 176.000 0.190 0.000 1.028 112 Q CA -1.800 54.002 55.803 -0.002 0.000 0.836 112 Q CB 3.161 31.644 28.738 -0.424 0.000 1.414 112 Q HN -0.014 nan 8.270 nan 0.000 0.397 113 P HA -0.096 nan 4.420 nan 0.000 0.263 113 P C -0.812 176.626 177.300 0.230 0.000 1.175 113 P CA 0.385 63.569 63.100 0.139 0.000 0.761 113 P CB 0.390 32.142 31.700 0.087 0.000 0.794 114 K N 2.388 122.909 120.400 0.203 0.000 2.453 114 K HA 0.260 4.579 4.320 -0.002 0.000 0.280 114 K C -0.318 176.425 176.600 0.238 0.000 1.045 114 K CA -0.123 56.300 56.287 0.227 0.000 1.059 114 K CB 0.051 32.618 32.500 0.112 0.000 0.901 114 K HN 0.535 nan 8.250 nan 0.000 0.475 115 A N 5.021 128.040 122.820 0.331 0.000 2.330 115 A HA 0.356 4.675 4.320 -0.002 0.000 0.327 115 A C -0.664 177.133 177.584 0.355 0.000 1.155 115 A CA -0.889 51.315 52.037 0.278 0.000 0.803 115 A CB 0.770 19.911 19.000 0.234 0.000 1.208 115 A HN 0.856 nan 8.150 nan 0.000 0.477 116 N N 2.766 121.633 118.700 0.278 0.000 2.456 116 N HA 0.442 5.181 4.740 -0.002 0.000 0.288 116 N C -2.598 172.998 175.510 0.144 0.000 1.059 116 N CA -0.951 52.265 53.050 0.275 0.000 0.946 116 N CB 1.746 40.343 38.487 0.184 0.000 1.150 116 N HN 0.522 nan 8.380 nan 0.000 0.479 117 P HA 0.177 nan 4.420 nan 0.000 0.279 117 P C -0.887 176.442 177.300 0.049 0.000 1.252 117 P CA -0.241 62.906 63.100 0.079 0.000 0.811 117 P CB 0.882 32.529 31.700 -0.089 0.000 1.035 118 T N 0.811 115.411 114.554 0.076 0.000 2.749 118 T HA 0.368 4.716 4.350 -0.002 0.000 0.287 118 T C 0.214 174.929 174.700 0.024 0.000 0.970 118 T CA -0.556 61.567 62.100 0.039 0.000 0.980 118 T CB 0.799 69.695 68.868 0.046 0.000 0.924 118 T HN 0.385 nan 8.240 nan 0.000 0.456 119 V N 1.908 121.811 119.914 -0.019 0.000 2.427 119 V HA 0.812 4.931 4.120 -0.002 0.000 0.286 119 V C -0.462 175.586 176.094 -0.076 0.000 1.034 119 V CA -0.338 61.937 62.300 -0.042 0.000 0.893 119 V CB 1.571 33.342 31.823 -0.086 0.000 0.982 119 V HN 0.850 nan 8.190 nan 0.000 0.452 120 T N 7.830 122.330 114.554 -0.091 0.000 2.892 120 T HA 0.485 4.834 4.350 -0.002 0.000 0.311 120 T C -0.745 173.738 174.700 -0.362 0.000 1.033 120 T CA -0.158 61.772 62.100 -0.283 0.000 0.991 120 T CB 0.953 69.647 68.868 -0.289 0.000 0.981 120 T HN 0.858 nan 8.240 nan 0.000 0.457 121 L N 4.910 125.939 121.223 -0.322 0.000 2.264 121 L HA 0.695 5.034 4.340 -0.002 0.000 0.289 121 L C -1.573 175.185 176.870 -0.187 0.000 1.044 121 L CA -0.467 54.303 54.840 -0.116 0.000 0.807 121 L CB -0.295 41.738 42.059 -0.043 0.000 1.192 121 L HN 0.437 nan 8.230 nan 0.000 0.425 122 F N 6.303 126.305 119.950 0.087 0.000 2.495 122 F HA 0.723 5.248 4.527 -0.003 0.000 0.327 122 F C -1.994 173.801 175.800 -0.009 0.000 1.103 122 F CA -2.097 55.929 58.000 0.043 0.000 0.949 122 F CB 1.084 40.097 39.000 0.020 0.000 1.142 122 F HN 0.424 nan 8.300 nan 0.000 0.457 123 P HA 0.368 nan 4.420 nan 0.000 0.297 123 P C -2.789 174.368 177.300 -0.238 0.000 1.307 123 P CA -2.181 60.824 63.100 -0.159 0.000 0.773 123 P CB 0.062 31.776 31.700 0.025 0.000 1.265 124 P HA 0.043 nan 4.420 nan 0.000 0.263 124 P C 0.291 177.495 177.300 -0.161 0.000 1.195 124 P CA 0.409 63.269 63.100 -0.401 0.000 0.762 124 P CB -0.055 31.264 31.700 -0.635 0.000 0.799 125 S N 2.783 118.411 115.700 -0.121 0.000 2.563 125 S HA -0.005 4.464 4.470 -0.002 0.000 0.284 125 S C 1.543 176.121 174.600 -0.037 0.000 1.331 125 S CA 0.115 58.276 58.200 -0.065 0.000 1.047 125 S CB 0.180 63.330 63.200 -0.083 0.000 0.859 125 S HN 0.362 nan 8.310 nan 0.000 0.514 126 S N 2.580 118.275 115.700 -0.009 0.000 2.362 126 S HA -0.032 4.437 4.470 -0.002 0.000 0.221 126 S C 1.677 176.273 174.600 -0.006 0.000 1.032 126 S CA 1.234 59.438 58.200 0.007 0.000 0.973 126 S CB -0.530 62.684 63.200 0.023 0.000 0.849 126 S HN 0.849 nan 8.310 nan 0.000 0.465 127 E N 1.087 121.278 120.200 -0.015 0.000 2.108 127 E HA -0.249 4.100 4.350 -0.002 0.000 0.203 127 E C 2.095 178.680 176.600 -0.025 0.000 1.022 127 E CA 1.575 57.963 56.400 -0.019 0.000 0.823 127 E CB -0.169 29.516 29.700 -0.026 0.000 0.744 127 E HN 0.515 nan 8.360 nan 0.000 0.456 128 E N 0.196 120.372 120.200 -0.040 0.000 2.023 128 E HA -0.234 4.115 4.350 -0.002 0.000 0.196 128 E C 2.085 178.663 176.600 -0.037 0.000 1.003 128 E CA 0.901 57.270 56.400 -0.051 0.000 0.809 128 E CB -0.083 29.567 29.700 -0.083 0.000 0.755 128 E HN 0.086 nan 8.360 nan 0.000 0.449 129 L N 1.270 122.477 121.223 -0.027 0.000 2.189 129 L HA -0.244 4.095 4.340 -0.002 0.000 0.214 129 L C 2.188 179.068 176.870 0.017 0.000 1.097 129 L CA 1.689 56.532 54.840 0.006 0.000 0.764 129 L CB -0.305 41.779 42.059 0.040 0.000 0.900 129 L HN 0.213 nan 8.230 nan 0.000 0.436 130 Q N -1.760 118.045 119.800 0.009 0.000 2.311 130 Q HA 0.053 4.391 4.340 -0.002 0.000 0.203 130 Q C 1.901 177.904 176.000 0.004 0.000 0.954 130 Q CA 0.958 56.767 55.803 0.010 0.000 0.885 130 Q CB -0.196 28.547 28.738 0.008 0.000 0.963 130 Q HN 0.541 nan 8.270 nan 0.000 0.471 131 A N 1.331 124.149 122.820 -0.004 0.000 2.238 131 A HA 0.002 4.321 4.320 -0.002 0.000 0.208 131 A C 0.372 177.952 177.584 -0.006 0.000 1.177 131 A CA 0.281 52.313 52.037 -0.008 0.000 0.804 131 A CB -0.345 18.644 19.000 -0.019 0.000 0.823 131 A HN 0.514 nan 8.150 nan 0.000 0.482 132 N N -1.629 117.072 118.700 0.001 0.000 2.783 132 N HA -0.161 4.578 4.740 -0.002 0.000 0.247 132 N C -0.401 175.108 175.510 -0.002 0.000 1.089 132 N CA 1.385 54.439 53.050 0.006 0.000 0.690 132 N CB -1.004 37.487 38.487 0.007 0.000 0.991 132 N HN 0.692 nan 8.380 nan 0.000 0.552 133 K N -0.360 120.032 120.400 -0.014 0.000 2.536 133 K HA 0.845 5.163 4.320 -0.002 0.000 0.269 133 K C -1.850 174.714 176.600 -0.061 0.000 0.965 133 K CA -0.327 55.940 56.287 -0.033 0.000 0.860 133 K CB 1.733 34.209 32.500 -0.039 0.000 1.423 133 K HN 0.115 nan 8.250 nan 0.000 0.438 134 A N 1.719 124.481 122.820 -0.096 0.000 2.485 134 A HA 0.485 4.804 4.320 -0.002 0.000 0.285 134 A C -1.422 176.024 177.584 -0.230 0.000 1.045 134 A CA -0.545 51.375 52.037 -0.195 0.000 0.792 134 A CB 1.517 20.400 19.000 -0.194 0.000 1.307 134 A HN 0.494 nan 8.150 nan 0.000 0.406 135 T N 2.514 116.915 114.554 -0.255 0.000 2.876 135 T HA 0.710 5.059 4.350 -0.002 0.000 0.289 135 T C -0.711 173.835 174.700 -0.258 0.000 1.014 135 T CA -0.388 61.586 62.100 -0.211 0.000 0.986 135 T CB 1.191 69.988 68.868 -0.119 0.000 1.021 135 T HN 0.543 nan 8.240 nan 0.000 0.458 136 L N 1.642 122.727 121.223 -0.229 0.000 2.333 136 L HA 0.893 5.232 4.340 -0.002 0.000 0.263 136 L C -0.524 176.429 176.870 0.138 0.000 1.014 136 L CA -1.124 53.658 54.840 -0.096 0.000 0.820 136 L CB 1.457 43.435 42.059 -0.134 0.000 1.352 136 L HN 0.413 nan 8.230 nan 0.000 0.421 137 V N -1.574 118.534 119.914 0.323 0.000 2.769 137 V HA 0.527 4.646 4.120 -0.002 0.000 0.312 137 V C -0.800 175.637 176.094 0.572 0.000 1.061 137 V CA -0.656 61.900 62.300 0.427 0.000 0.931 137 V CB 1.941 33.872 31.823 0.181 0.000 1.010 137 V HN 0.903 nan 8.190 nan 0.000 0.433 138 c N 5.179 124.062 118.600 0.473 0.000 2.409 138 c HA 0.607 5.176 4.570 -0.002 0.000 0.297 138 c C -0.259 173.968 174.090 0.229 0.000 1.083 138 c CA -0.466 56.000 56.329 0.228 0.000 1.515 138 c CB -0.521 41.968 42.510 -0.035 0.000 1.869 138 c HN 0.821 nan 8.230 nan 0.000 0.413 139 L N 6.831 128.230 121.223 0.294 0.000 2.361 139 L HA 0.482 4.821 4.340 -0.002 0.000 0.278 139 L C -0.102 176.866 176.870 0.164 0.000 1.113 139 L CA 0.526 55.530 54.840 0.272 0.000 0.849 139 L CB 0.415 42.722 42.059 0.415 0.000 1.155 139 L HN 0.592 nan 8.230 nan 0.000 0.452 140 I N 5.204 125.882 120.570 0.179 0.000 2.523 140 I HA 0.229 4.398 4.170 -0.002 0.000 0.281 140 I C 0.260 176.578 176.117 0.335 0.000 1.126 140 I CA -0.197 61.206 61.300 0.173 0.000 1.187 140 I CB 0.018 38.056 38.000 0.063 0.000 1.478 140 I HN 0.675 nan 8.210 nan 0.000 0.522 141 S N 1.683 117.525 115.700 0.237 0.000 2.693 141 S HA 0.348 4.817 4.470 -0.002 0.000 0.276 141 S C 0.252 174.989 174.600 0.228 0.000 1.192 141 S CA -0.674 57.647 58.200 0.202 0.000 0.994 141 S CB 1.046 64.319 63.200 0.120 0.000 1.012 141 S HN 0.566 nan 8.310 nan 0.000 0.550 142 D N 0.244 120.710 120.400 0.110 0.000 2.689 142 D HA -0.140 4.499 4.640 -0.002 0.000 0.237 142 D C -0.427 175.964 176.300 0.152 0.000 1.148 142 D CA 1.096 55.143 54.000 0.078 0.000 0.656 142 D CB -1.746 39.101 40.800 0.078 0.000 1.050 142 D HN 0.532 nan 8.370 nan 0.000 0.426 143 F N -1.185 118.788 119.950 0.039 0.000 2.509 143 F HA 0.781 5.306 4.527 -0.004 0.000 0.334 143 F C -0.405 175.506 175.800 0.184 0.000 1.060 143 F CA -1.508 56.456 58.000 -0.060 0.000 0.997 143 F CB 1.301 40.040 39.000 -0.434 0.000 1.271 143 F HN -0.062 nan 8.300 nan 0.000 0.488 144 Y N 0.635 121.049 120.300 0.189 0.000 2.318 144 Y HA 0.372 4.920 4.550 -0.003 0.000 0.317 144 Y C -3.173 172.920 175.900 0.322 0.000 1.290 144 Y CA -2.139 56.097 58.100 0.226 0.000 1.177 144 Y CB 1.315 39.891 38.460 0.192 0.000 1.307 144 Y HN 0.445 nan 8.280 nan 0.000 0.428 145 P HA 0.153 nan 4.420 nan 0.000 0.272 145 P C -0.025 177.203 177.300 -0.120 0.000 1.243 145 P CA 0.647 63.467 63.100 -0.467 0.000 0.803 145 P CB 0.632 32.120 31.700 -0.353 0.000 0.974 146 G N -0.379 108.068 108.800 -0.590 0.000 3.860 146 G HA2 0.486 4.444 3.960 -0.002 0.000 0.269 146 G HA3 0.486 4.444 3.960 -0.002 0.000 0.269 146 G C -0.484 174.306 174.900 -0.184 0.000 1.112 146 G CA -0.027 44.532 45.100 -0.901 0.000 1.674 146 G HN 0.584 nan 8.290 nan 0.000 0.628 147 A N 0.953 123.883 122.820 0.183 0.000 2.667 147 A HA 0.569 4.887 4.320 -0.002 0.000 0.291 147 A C -0.700 176.954 177.584 0.117 0.000 1.123 147 A CA -0.407 51.714 52.037 0.140 0.000 0.832 147 A CB 0.932 19.959 19.000 0.044 0.000 1.396 147 A HN 0.962 nan 8.150 nan 0.000 0.401 148 V N 1.639 121.525 119.914 -0.048 0.000 3.109 148 V HA 0.926 5.044 4.120 -0.002 0.000 0.317 148 V C -0.215 175.819 176.094 -0.099 0.000 1.074 148 V CA -0.024 62.121 62.300 -0.258 0.000 1.033 148 V CB 2.100 33.494 31.823 -0.716 0.000 1.111 148 V HN 0.822 nan 8.190 nan 0.000 0.458 149 T N 3.236 117.727 114.554 -0.105 0.000 2.949 149 T HA 0.587 4.936 4.350 -0.002 0.000 0.300 149 T C -0.752 173.904 174.700 -0.074 0.000 0.988 149 T CA -0.287 61.779 62.100 -0.057 0.000 0.993 149 T CB 1.278 70.123 68.868 -0.037 0.000 0.984 149 T HN 0.661 nan 8.240 nan 0.000 0.442 150 V N 1.477 121.366 119.914 -0.043 0.000 2.975 150 V HA 1.024 5.143 4.120 -0.002 0.000 0.318 150 V C -0.057 176.019 176.094 -0.030 0.000 1.077 150 V CA -0.996 61.261 62.300 -0.072 0.000 1.000 150 V CB 1.687 33.476 31.823 -0.057 0.000 1.066 150 V HN 1.154 nan 8.190 nan 0.000 0.452 151 A N 1.097 123.862 122.820 -0.092 0.000 2.547 151 A HA 0.633 4.952 4.320 -0.002 0.000 0.300 151 A C -1.797 175.745 177.584 -0.069 0.000 1.061 151 A CA -0.673 51.372 52.037 0.013 0.000 0.808 151 A CB 0.469 19.471 19.000 0.004 0.000 1.304 151 A HN 0.679 nan 8.150 nan 0.000 0.393 152 W N 1.553 122.868 121.300 0.026 0.000 2.481 152 W HA 0.792 5.452 4.660 0.001 0.000 0.369 152 W C 0.322 176.851 176.519 0.017 0.000 1.235 152 W CA -0.198 57.178 57.345 0.051 0.000 1.344 152 W CB 1.292 30.812 29.460 0.102 0.000 1.360 152 W HN 0.692 nan 8.180 nan 0.000 0.658 153 K N 0.563 121.156 120.400 0.323 0.000 2.575 153 K HA 0.790 5.109 4.320 -0.002 0.000 0.279 153 K C -1.520 174.996 176.600 -0.141 0.000 0.969 153 K CA -1.177 55.148 56.287 0.063 0.000 0.868 153 K CB 1.875 34.372 32.500 -0.005 0.000 1.457 153 K HN 0.410 nan 8.250 nan 0.000 0.426 154 A N 1.105 123.672 122.820 -0.422 0.000 2.371 154 A HA 0.498 4.816 4.320 -0.002 0.000 0.311 154 A C -0.853 176.347 177.584 -0.640 0.000 1.068 154 A CA -0.620 50.815 52.037 -1.003 0.000 0.744 154 A CB 0.495 18.725 19.000 -1.282 0.000 1.239 154 A HN 0.816 nan 8.150 nan 0.000 0.435 155 D N 1.817 121.900 120.400 -0.529 0.000 2.956 155 D HA -0.181 4.457 4.640 -0.002 0.000 0.206 155 D C 1.400 177.602 176.300 -0.163 0.000 1.269 155 D CA 2.366 56.227 54.000 -0.232 0.000 0.694 155 D CB -0.986 39.756 40.800 -0.096 0.000 0.910 155 D HN 1.707 nan 8.370 nan 0.000 0.389 156 G N 0.225 108.946 108.800 -0.131 0.000 2.200 156 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.268 156 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.268 156 G C 0.483 175.340 174.900 -0.073 0.000 0.986 156 G CA 0.792 45.844 45.100 -0.080 0.000 0.677 156 G HN 0.556 nan 8.290 nan 0.000 0.532 157 S N 1.305 116.939 115.700 -0.110 0.000 2.480 157 S HA 0.546 5.014 4.470 -0.002 0.000 0.286 157 S C -2.303 172.258 174.600 -0.067 0.000 1.180 157 S CA -0.951 57.198 58.200 -0.085 0.000 1.075 157 S CB 2.012 65.150 63.200 -0.103 0.000 0.996 157 S HN 0.133 nan 8.310 nan 0.000 0.487 158 P HA 0.194 nan 4.420 nan 0.000 0.276 158 P C -1.178 176.137 177.300 0.025 0.000 1.253 158 P CA -0.283 62.827 63.100 0.017 0.000 0.766 158 P CB 0.489 32.200 31.700 0.018 0.000 0.845 159 V N 5.224 125.176 119.914 0.062 0.000 2.394 159 V HA 0.249 4.368 4.120 -0.002 0.000 0.282 159 V C 0.947 177.083 176.094 0.071 0.000 1.031 159 V CA -0.042 62.299 62.300 0.068 0.000 0.881 159 V CB 1.448 33.333 31.823 0.104 0.000 0.982 159 V HN 0.497 nan 8.190 nan 0.000 0.451 160 K N 3.088 123.511 120.400 0.039 0.000 2.367 160 K HA 0.427 4.746 4.320 -0.002 0.000 0.198 160 K C 0.978 177.575 176.600 -0.006 0.000 1.132 160 K CA 0.497 56.798 56.287 0.025 0.000 0.941 160 K CB 0.284 32.796 32.500 0.020 0.000 1.052 160 K HN 0.677 nan 8.250 nan 0.000 0.507 161 A N 1.590 124.406 122.820 -0.007 0.000 2.522 161 A HA 0.411 4.730 4.320 -0.002 0.000 0.256 161 A C 1.097 178.640 177.584 -0.069 0.000 1.086 161 A CA 0.728 52.749 52.037 -0.026 0.000 0.763 161 A CB -0.970 18.027 19.000 -0.006 0.000 1.024 161 A HN 0.584 nan 8.150 nan 0.000 0.502 162 G N 1.129 109.877 108.800 -0.086 0.000 2.160 162 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.251 162 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.251 162 G C 0.412 175.167 174.900 -0.241 0.000 1.008 162 G CA 0.571 45.588 45.100 -0.138 0.000 0.724 162 G HN 2.287 nan 8.290 nan 0.000 0.514 163 V N -1.382 118.405 119.914 -0.211 0.000 2.686 163 V HA 0.848 4.967 4.120 -0.002 0.000 0.295 163 V C -0.303 175.630 176.094 -0.269 0.000 1.057 163 V CA -0.578 61.552 62.300 -0.284 0.000 1.012 163 V CB 1.714 33.423 31.823 -0.189 0.000 1.006 163 V HN 0.274 nan 8.190 nan 0.000 0.477 164 E N 3.376 123.332 120.200 -0.406 0.000 2.304 164 E HA 0.458 4.806 4.350 -0.002 0.000 0.277 164 E C -1.266 175.242 176.600 -0.152 0.000 0.898 164 E CA -0.478 55.716 56.400 -0.342 0.000 0.764 164 E CB 2.256 31.589 29.700 -0.612 0.000 1.216 164 E HN 0.829 nan 8.360 nan 0.000 0.419 165 T N 1.301 115.867 114.554 0.020 0.000 2.841 165 T HA 0.339 4.688 4.350 -0.002 0.000 0.285 165 T C 0.086 174.867 174.700 0.135 0.000 0.991 165 T CA -0.590 61.584 62.100 0.124 0.000 0.966 165 T CB 1.542 70.482 68.868 0.120 0.000 0.962 165 T HN 0.172 nan 8.240 nan 0.000 0.438 166 T N 3.677 118.339 114.554 0.179 0.000 2.903 166 T HA 0.132 4.480 4.350 -0.002 0.000 0.314 166 T C 0.572 175.365 174.700 0.155 0.000 1.078 166 T CA -0.295 61.904 62.100 0.165 0.000 1.114 166 T CB 0.368 69.339 68.868 0.172 0.000 0.987 166 T HN 0.431 nan 8.240 nan 0.000 0.548 167 K N 4.095 124.578 120.400 0.138 0.000 2.339 167 K HA 0.152 4.471 4.320 -0.002 0.000 0.286 167 K C -2.461 174.248 176.600 0.182 0.000 1.050 167 K CA -1.910 54.462 56.287 0.142 0.000 0.956 167 K CB 0.336 32.904 32.500 0.113 0.000 0.990 167 K HN 0.226 nan 8.250 nan 0.000 0.475 168 P HA -0.117 nan 4.420 nan 0.000 0.267 168 P C -0.783 176.686 177.300 0.282 0.000 1.175 168 P CA 0.330 63.620 63.100 0.317 0.000 0.763 168 P CB 0.385 32.297 31.700 0.354 0.000 0.795 169 S N 1.383 117.209 115.700 0.209 0.000 2.736 169 S HA 0.355 4.824 4.470 -0.002 0.000 0.285 169 S C -0.763 173.698 174.600 -0.232 0.000 1.163 169 S CA -0.984 57.245 58.200 0.049 0.000 1.025 169 S CB 0.387 63.605 63.200 0.029 0.000 1.030 169 S HN 0.232 nan 8.310 nan 0.000 0.486 170 K N 4.098 124.206 120.400 -0.487 0.000 2.511 170 K HA 0.068 4.387 4.320 -0.002 0.000 0.280 170 K C 0.433 176.796 176.600 -0.394 0.000 1.008 170 K CA 0.119 55.921 56.287 -0.809 0.000 1.050 170 K CB -0.394 31.633 32.500 -0.788 0.000 0.889 170 K HN 0.839 nan 8.250 nan 0.000 0.484 171 Q N 0.904 120.484 119.800 -0.367 0.000 2.240 171 Q HA 0.299 4.638 4.340 -0.002 0.000 0.260 171 Q C 0.619 176.515 176.000 -0.173 0.000 1.018 171 Q CA -0.421 55.259 55.803 -0.205 0.000 0.898 171 Q CB 1.333 29.973 28.738 -0.163 0.000 1.301 171 Q HN 0.594 nan 8.270 nan 0.000 0.469 172 S N 0.923 116.553 115.700 -0.117 0.000 2.365 172 S HA -0.293 4.176 4.470 -0.002 0.000 0.225 172 S C 1.174 175.714 174.600 -0.100 0.000 1.039 172 S CA 1.814 59.957 58.200 -0.095 0.000 1.033 172 S CB -1.171 61.989 63.200 -0.066 0.000 0.887 172 S HN 0.880 nan 8.310 nan 0.000 0.447 173 N N 1.469 120.111 118.700 -0.097 0.000 2.466 173 N HA 0.018 4.756 4.740 -0.002 0.000 0.211 173 N C 0.545 175.979 175.510 -0.126 0.000 1.256 173 N CA 0.376 53.371 53.050 -0.091 0.000 0.840 173 N CB -0.559 37.889 38.487 -0.065 0.000 1.079 173 N HN 0.442 nan 8.380 nan 0.000 0.466 174 N N -0.280 118.323 118.700 -0.162 0.000 2.857 174 N HA -0.171 4.568 4.740 -0.002 0.000 0.242 174 N C -0.955 174.402 175.510 -0.254 0.000 0.983 174 N CA 1.210 54.132 53.050 -0.214 0.000 0.934 174 N CB -0.508 37.860 38.487 -0.197 0.000 1.115 174 N HN 0.583 nan 8.380 nan 0.000 0.593 175 K N -0.228 120.046 120.400 -0.210 0.000 2.095 175 K HA 0.341 4.660 4.320 -0.002 0.000 0.252 175 K C -0.137 176.249 176.600 -0.355 0.000 0.977 175 K CA -0.461 55.734 56.287 -0.153 0.000 0.900 175 K CB 0.585 33.056 32.500 -0.050 0.000 1.060 175 K HN -0.006 nan 8.250 nan 0.000 0.449 176 Y N 0.305 120.353 120.300 -0.420 0.000 2.298 176 Y HA 0.437 4.985 4.550 -0.003 0.000 0.329 176 Y C 0.395 175.858 175.900 -0.729 0.000 1.293 176 Y CA -0.115 57.612 58.100 -0.623 0.000 1.388 176 Y CB 1.224 39.070 38.460 -1.024 0.000 1.309 176 Y HN 0.620 nan 8.280 nan 0.000 0.544 177 A N 0.340 122.981 122.820 -0.298 0.000 2.566 177 A HA 0.973 5.291 4.320 -0.002 0.000 0.292 177 A C -1.419 176.280 177.584 0.191 0.000 1.112 177 A CA -0.067 51.955 52.037 -0.025 0.000 0.707 177 A CB 1.441 20.444 19.000 0.006 0.000 1.302 177 A HN 1.047 nan 8.150 nan 0.000 0.409 178 A N -0.270 122.745 122.820 0.324 0.000 2.557 178 A HA 0.987 5.305 4.320 -0.002 0.000 0.292 178 A C -0.439 177.288 177.584 0.237 0.000 1.139 178 A CA 0.180 52.395 52.037 0.297 0.000 0.665 178 A CB 0.768 19.995 19.000 0.379 0.000 1.285 178 A HN 2.625 nan 8.150 nan 0.000 0.433 179 S N -0.744 115.087 115.700 0.219 0.000 2.567 179 S HA 0.830 5.299 4.470 -0.002 0.000 0.270 179 S C -0.797 173.970 174.600 0.278 0.000 1.152 179 S CA 0.226 58.564 58.200 0.229 0.000 0.835 179 S CB 1.106 64.423 63.200 0.194 0.000 1.115 179 S HN 2.431 nan 8.310 nan 0.000 0.459 180 S N 0.906 116.818 115.700 0.354 0.000 2.541 180 S HA 0.832 5.301 4.470 -0.002 0.000 0.271 180 S C -1.662 173.296 174.600 0.596 0.000 1.133 180 S CA -0.714 57.743 58.200 0.428 0.000 0.876 180 S CB 1.135 64.585 63.200 0.417 0.000 1.105 180 S HN 1.661 nan 8.310 nan 0.000 0.470 181 Y N 1.541 121.976 120.300 0.224 0.000 2.553 181 Y HA 0.853 5.402 4.550 -0.003 0.000 0.347 181 Y C -1.285 174.444 175.900 -0.286 0.000 1.019 181 Y CA -1.746 56.365 58.100 0.019 0.000 1.032 181 Y CB 1.161 39.604 38.460 -0.027 0.000 1.284 181 Y HN 0.609 nan 8.280 nan 0.000 0.466 182 L N 2.794 123.699 121.223 -0.531 0.000 2.353 182 L HA 0.631 4.969 4.340 -0.002 0.000 0.270 182 L C -1.128 175.518 176.870 -0.373 0.000 1.003 182 L CA -0.581 53.831 54.840 -0.712 0.000 0.862 182 L CB 1.112 42.435 42.059 -1.227 0.000 1.221 182 L HN 0.705 nan 8.230 nan 0.000 0.430 183 S N 5.839 121.411 115.700 -0.213 0.000 2.448 183 S HA 0.649 5.118 4.470 -0.002 0.000 0.279 183 S C -0.034 174.494 174.600 -0.120 0.000 1.195 183 S CA -0.444 57.691 58.200 -0.108 0.000 1.051 183 S CB 0.426 63.621 63.200 -0.008 0.000 0.948 183 S HN 0.491 nan 8.310 nan 0.000 0.493 184 L N 2.062 123.210 121.223 -0.125 0.000 2.267 184 L HA 0.696 5.035 4.340 -0.002 0.000 0.264 184 L C 0.785 177.642 176.870 -0.022 0.000 1.021 184 L CA -0.713 54.094 54.840 -0.055 0.000 0.861 184 L CB 0.821 42.863 42.059 -0.029 0.000 1.443 184 L HN 0.660 nan 8.230 nan 0.000 0.475 185 T N -4.021 110.551 114.554 0.031 0.000 2.895 185 T HA 0.466 4.815 4.350 -0.002 0.000 0.283 185 T C -2.258 172.499 174.700 0.095 0.000 1.014 185 T CA -1.946 60.181 62.100 0.044 0.000 1.037 185 T CB 1.792 70.688 68.868 0.047 0.000 1.006 185 T HN 0.280 nan 8.240 nan 0.000 0.468 186 P HA -0.198 nan 4.420 nan 0.000 0.216 186 P C 1.130 178.546 177.300 0.194 0.000 1.157 186 P CA 1.645 64.835 63.100 0.151 0.000 0.880 186 P CB 0.059 31.818 31.700 0.098 0.000 0.791 187 E N -0.923 119.347 120.200 0.117 0.000 2.318 187 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 187 E C 1.948 178.600 176.600 0.087 0.000 0.998 187 E CA 0.373 56.821 56.400 0.080 0.000 0.859 187 E CB -0.957 28.765 29.700 0.037 0.000 0.812 187 E HN 0.253 nan 8.360 nan 0.000 0.492 188 Q N 0.472 120.346 119.800 0.124 0.000 2.084 188 Q HA -0.160 4.178 4.340 -0.002 0.000 0.202 188 Q C 1.754 177.927 176.000 0.289 0.000 0.978 188 Q CA 1.637 57.534 55.803 0.156 0.000 0.844 188 Q CB -0.462 28.391 28.738 0.192 0.000 0.898 188 Q HN 0.572 nan 8.270 nan 0.000 0.426 189 W N 2.081 123.432 121.300 0.085 0.000 2.301 189 W HA -0.280 4.376 4.660 -0.008 0.000 0.325 189 W C 1.184 177.793 176.519 0.150 0.000 1.250 189 W CA 1.394 58.782 57.345 0.071 0.000 1.261 189 W CB -0.050 29.385 29.460 -0.041 0.000 1.157 189 W HN 0.023 nan 8.180 nan 0.000 0.473 190 K N 0.659 120.999 120.400 -0.101 0.000 2.504 190 K HA -0.104 4.215 4.320 -0.002 0.000 0.195 190 K C 2.278 178.774 176.600 -0.172 0.000 1.036 190 K CA 1.164 57.271 56.287 -0.300 0.000 0.984 190 K CB -0.090 32.312 32.500 -0.163 0.000 0.788 190 K HN 0.193 nan 8.250 nan 0.000 0.488 191 S N 0.090 115.731 115.700 -0.100 0.000 2.348 191 S HA -0.142 4.326 4.470 -0.002 0.000 0.221 191 S C 0.814 175.276 174.600 -0.230 0.000 1.033 191 S CA 0.614 58.703 58.200 -0.186 0.000 1.010 191 S CB -0.475 62.572 63.200 -0.255 0.000 0.891 191 S HN 0.314 nan 8.310 nan 0.000 0.442 192 H N 0.172 119.239 119.070 -0.006 0.000 2.607 192 H HA 0.425 4.979 4.556 -0.004 0.000 0.367 192 H C 1.556 176.836 175.328 -0.080 0.000 1.181 192 H CA -0.352 55.675 56.048 -0.034 0.000 1.402 192 H CB 0.752 30.499 29.762 -0.025 0.000 1.474 192 H HN 0.122 nan 8.280 nan 0.000 0.596 193 R N 0.537 121.097 120.500 0.101 0.000 2.062 193 R HA 0.009 4.348 4.340 -0.002 0.000 0.229 193 R C -0.366 175.946 176.300 0.020 0.000 1.128 193 R CA 1.201 57.314 56.100 0.021 0.000 0.960 193 R CB 0.288 30.599 30.300 0.017 0.000 0.855 193 R HN 0.621 nan 8.270 nan 0.000 0.432 194 S N -2.692 113.036 115.700 0.048 0.000 2.625 194 S HA 0.429 4.897 4.470 -0.002 0.000 0.271 194 S C -1.753 172.930 174.600 0.139 0.000 1.161 194 S CA -0.741 57.529 58.200 0.117 0.000 0.820 194 S CB 1.491 64.741 63.200 0.083 0.000 1.137 194 S HN 0.164 nan 8.310 nan 0.000 0.470 195 Y N 0.631 121.044 120.300 0.187 0.000 2.457 195 Y HA 0.623 5.177 4.550 0.008 0.000 0.343 195 Y C -0.230 175.814 175.900 0.240 0.000 0.994 195 Y CA -0.218 58.039 58.100 0.262 0.000 1.031 195 Y CB 2.330 41.063 38.460 0.455 0.000 1.246 195 Y HN 0.783 nan 8.280 nan 0.000 0.449 196 S N 1.475 117.370 115.700 0.324 0.000 2.638 196 S HA 0.675 5.144 4.470 -0.002 0.000 0.302 196 S C -1.495 173.128 174.600 0.037 0.000 1.096 196 S CA -0.772 57.516 58.200 0.147 0.000 0.953 196 S CB 2.010 65.232 63.200 0.036 0.000 1.107 196 S HN 0.698 nan 8.310 nan 0.000 0.503 197 c N 1.792 120.239 118.600 -0.255 0.000 2.431 197 c HA 0.720 5.289 4.570 -0.002 0.000 0.321 197 c C -0.941 172.919 174.090 -0.384 0.000 1.202 197 c CA -0.179 55.740 56.329 -0.683 0.000 1.398 197 c CB 0.679 42.622 42.510 -0.945 0.000 2.047 197 c HN 0.980 nan 8.230 nan 0.000 0.465 198 Q N 3.617 123.184 119.800 -0.389 0.000 2.337 198 Q HA 0.736 5.075 4.340 -0.002 0.000 0.270 198 Q C -1.587 174.287 176.000 -0.211 0.000 1.043 198 Q CA -0.445 55.220 55.803 -0.229 0.000 0.794 198 Q CB 2.084 30.733 28.738 -0.148 0.000 1.281 198 Q HN 0.809 nan 8.270 nan 0.000 0.446 199 V N 2.768 122.583 119.914 -0.165 0.000 2.569 199 V HA 0.671 4.790 4.120 -0.002 0.000 0.301 199 V C -1.386 174.641 176.094 -0.111 0.000 1.044 199 V CA -0.061 62.145 62.300 -0.156 0.000 0.874 199 V CB 1.905 33.610 31.823 -0.197 0.000 1.002 199 V HN 0.841 nan 8.190 nan 0.000 0.424 200 T N 4.506 119.005 114.554 -0.092 0.000 2.779 200 T HA 0.595 4.943 4.350 -0.002 0.000 0.280 200 T C -1.152 173.526 174.700 -0.035 0.000 0.987 200 T CA -0.247 61.819 62.100 -0.056 0.000 0.966 200 T CB 0.542 69.378 68.868 -0.053 0.000 0.933 200 T HN 1.141 nan 8.240 nan 0.000 0.442 201 H N 3.693 122.685 119.070 -0.131 0.000 2.906 201 H HA 0.367 4.922 4.556 -0.002 0.000 0.324 201 H C -0.359 174.924 175.328 -0.074 0.000 0.973 201 H CA -0.386 55.581 56.048 -0.135 0.000 1.321 201 H CB 0.483 30.140 29.762 -0.174 0.000 1.535 201 H HN 0.889 nan 8.280 nan 0.000 0.518 202 E N 4.079 124.040 120.200 -0.399 0.000 2.194 202 E HA -0.302 4.047 4.350 -0.002 0.000 0.206 202 E C 1.052 177.518 176.600 -0.223 0.000 1.712 202 E CA 1.173 57.364 56.400 -0.347 0.000 0.709 202 E CB -0.990 28.407 29.700 -0.504 0.000 0.986 202 E HN 1.206 nan 8.360 nan 0.000 0.310 203 G N 1.797 110.518 108.800 -0.131 0.000 3.163 203 G HA2 -0.450 3.508 3.960 -0.002 0.000 0.227 203 G HA3 -0.450 3.508 3.960 -0.002 0.000 0.227 203 G C 0.530 175.390 174.900 -0.067 0.000 1.300 203 G CA 0.592 45.641 45.100 -0.085 0.000 0.867 203 G HN 0.772 nan 8.290 nan 0.000 0.533 204 S N 0.994 116.652 115.700 -0.071 0.000 2.584 204 S HA 0.571 5.039 4.470 -0.002 0.000 0.270 204 S C 0.146 174.727 174.600 -0.032 0.000 1.346 204 S CA 1.306 59.483 58.200 -0.039 0.000 1.018 204 S CB 0.681 63.871 63.200 -0.016 0.000 0.899 204 S HN 1.005 nan 8.310 nan 0.000 0.542 205 T N 2.680 117.218 114.554 -0.028 0.000 2.956 205 T HA 0.536 4.884 4.350 -0.002 0.000 0.312 205 T C -1.381 173.297 174.700 -0.037 0.000 1.151 205 T CA -0.575 61.503 62.100 -0.037 0.000 1.024 205 T CB 1.526 70.369 68.868 -0.042 0.000 1.140 205 T HN 0.461 nan 8.240 nan 0.000 0.473 206 V N 2.099 121.982 119.914 -0.052 0.000 2.656 206 V HA 0.597 4.716 4.120 -0.002 0.000 0.307 206 V C -0.527 175.519 176.094 -0.080 0.000 1.051 206 V CA -0.793 61.472 62.300 -0.057 0.000 0.893 206 V CB 2.110 33.899 31.823 -0.057 0.000 0.999 206 V HN 0.809 nan 8.190 nan 0.000 0.426 207 E N 3.203 123.361 120.200 -0.070 0.000 2.331 207 E HA 0.416 4.765 4.350 -0.002 0.000 0.243 207 E C -0.927 175.630 176.600 -0.071 0.000 0.925 207 E CA -0.443 55.909 56.400 -0.080 0.000 0.760 207 E CB 2.033 31.699 29.700 -0.055 0.000 1.254 207 E HN 0.572 nan 8.360 nan 0.000 0.419 208 K N 0.677 121.021 120.400 -0.093 0.000 2.123 208 K HA 0.587 4.906 4.320 -0.002 0.000 0.248 208 K C -0.179 176.398 176.600 -0.038 0.000 0.969 208 K CA -0.297 55.949 56.287 -0.068 0.000 0.882 208 K CB 1.678 34.129 32.500 -0.082 0.000 1.080 208 K HN 0.181 nan 8.250 nan 0.000 0.441 209 T N 0.064 114.620 114.554 0.004 0.000 2.816 209 T HA 0.557 4.906 4.350 -0.002 0.000 0.299 209 T C -1.796 172.972 174.700 0.113 0.000 1.230 209 T CA -0.611 61.531 62.100 0.070 0.000 1.007 209 T CB 1.806 70.712 68.868 0.064 0.000 1.289 209 T HN 0.260 nan 8.240 nan 0.000 0.508 210 V N 0.493 120.532 119.914 0.208 0.000 3.147 210 V HA 0.875 4.993 4.120 -0.002 0.000 0.299 210 V C -1.570 174.728 176.094 0.339 0.000 1.302 210 V CA -0.413 62.046 62.300 0.264 0.000 1.015 210 V CB 1.978 33.983 31.823 0.304 0.000 1.086 210 V HN 1.217 nan 8.190 nan 0.000 0.437 211 A N 4.966 127.950 122.820 0.273 0.000 2.423 211 A HA 0.903 5.221 4.320 -0.002 0.000 0.304 211 A C -2.319 175.321 177.584 0.093 0.000 1.104 211 A CA -1.520 50.591 52.037 0.125 0.000 0.757 211 A CB 1.699 20.722 19.000 0.037 0.000 1.313 211 A HN 0.663 nan 8.150 nan 0.000 0.423 212 P HA -0.055 nan 4.420 nan 0.000 0.220 212 P C 0.418 177.713 177.300 -0.008 0.000 1.144 212 P CA 1.928 64.720 63.100 -0.513 0.000 0.800 212 P CB -0.010 31.139 31.700 -0.919 0.000 0.772 213 T N -1.541 113.019 114.554 0.010 0.000 0.541 213 T HA -0.201 4.148 4.350 -0.002 0.000 0.774 213 T C 0.345 175.063 174.700 0.029 0.000 0.992 213 T CA 0.311 62.441 62.100 0.050 0.000 4.077 213 T CB -0.196 68.739 68.868 0.111 0.000 2.303 213 T HN 0.190 nan 8.240 nan 0.000 0.398 214 E N 0.352 120.571 120.200 0.031 0.000 4.318 214 E HA 0.200 4.549 4.350 -0.002 0.000 0.486 214 E C 1.576 178.200 176.600 0.041 0.000 1.535 214 E CA 0.487 56.901 56.400 0.024 0.000 3.006 214 E CB -0.044 29.671 29.700 0.023 0.000 1.318 214 E HN 1.118 nan 8.360 nan 0.000 0.636 215 C N -1.578 117.744 119.300 0.036 0.000 0.168 215 C HA -0.185 4.273 4.460 -0.002 0.000 0.017 215 C C 0.779 175.799 174.990 0.051 0.000 0.171 215 C CA -0.269 58.775 59.018 0.043 0.000 0.499 215 C CB -2.142 25.628 27.740 0.050 0.000 3.212 215 C HN 0.959 nan 8.230 nan 0.000 1.118 216 S N 0.000 115.737 115.700 0.061 0.000 2.498 216 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 216 S CA 0.000 58.244 58.200 0.073 0.000 1.107 216 S CB 0.000 63.255 63.200 0.092 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517