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 3mcg_1_1 DATA FIRST_RESID 2 DATA SEQUENCE SALTQPPSAS GSLGQSVTIS cTGTSSDVGG YNYVSWYQQH AGKAPKVIIY DATA SEQUENCE EVNKRPSGVP DRFSGSKSGN TASLTVSGLQ AEDEADYYcS SYEGSDNFVF 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 0.000 174.619 174.600 0.032 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 A N -0.051 122.793 122.820 0.039 0.000 2.167 3 A HA 0.519 4.874 4.320 0.057 0.000 0.184 3 A C -0.216 177.402 177.584 0.058 0.000 1.675 3 A CA 0.052 52.119 52.037 0.050 0.000 1.215 3 A CB -0.145 18.877 19.000 0.037 0.000 1.427 3 A HN 1.117 nan 8.150 nan 0.000 0.457 4 L N 2.111 123.359 121.223 0.042 0.000 3.443 4 L HA -0.146 4.228 4.340 0.057 0.000 0.564 4 L C -0.284 176.602 176.870 0.027 0.000 1.010 4 L CA 1.032 55.887 54.840 0.025 0.000 1.131 4 L CB -2.209 39.865 42.059 0.027 0.000 1.030 4 L HN 0.426 nan 8.230 nan 0.000 0.641 5 T N 5.455 120.025 114.554 0.027 0.000 2.771 5 T HA 0.199 4.584 4.350 0.057 0.000 0.277 5 T C 0.603 175.327 174.700 0.039 0.000 0.919 5 T CA 0.161 62.281 62.100 0.032 0.000 1.163 5 T CB 0.119 69.008 68.868 0.035 0.000 0.876 5 T HN 0.355 nan 8.240 nan 0.000 0.545 6 Q N 4.356 124.174 119.800 0.029 0.000 2.310 6 Q HA 0.322 4.697 4.340 0.057 0.000 0.270 6 Q C -2.209 173.799 176.000 0.014 0.000 1.025 6 Q CA -2.075 53.747 55.803 0.032 0.000 0.772 6 Q CB 2.373 31.115 28.738 0.008 0.000 1.253 6 Q HN 0.425 nan 8.270 nan 0.000 0.450 7 P HA -0.012 nan 4.420 nan 0.000 0.271 7 P C -2.261 175.030 177.300 -0.015 0.000 1.233 7 P CA -0.649 62.453 63.100 0.004 0.000 0.795 7 P CB 0.699 32.404 31.700 0.009 0.000 0.936 8 P HA -0.023 nan 4.420 nan 0.000 0.212 8 P C 0.439 177.703 177.300 -0.060 0.000 1.171 8 P CA 1.009 64.075 63.100 -0.056 0.000 0.892 8 P CB 0.131 31.788 31.700 -0.073 0.000 0.769 9 S N -0.809 114.848 115.700 -0.072 0.000 2.538 9 S HA 0.709 5.213 4.470 0.057 0.000 0.288 9 S C -1.022 173.559 174.600 -0.032 0.000 1.108 9 S CA -0.748 57.425 58.200 -0.045 0.000 0.971 9 S CB 1.343 64.505 63.200 -0.064 0.000 1.041 9 S HN 0.301 nan 8.310 nan 0.000 0.483 10 A N 2.370 125.191 122.820 0.002 0.000 2.292 10 A HA 0.773 5.128 4.320 0.057 0.000 0.319 10 A C 0.028 177.620 177.584 0.014 0.000 1.206 10 A CA -0.658 51.378 52.037 -0.001 0.000 0.835 10 A CB 1.238 20.233 19.000 -0.009 0.000 1.164 10 A HN 1.132 nan 8.150 nan 0.000 0.505 11 S N 2.417 118.127 115.700 0.018 0.000 2.395 11 S HA 0.535 5.039 4.470 0.057 0.000 0.207 11 S C 0.616 175.240 174.600 0.039 0.000 1.454 11 S CA 0.037 58.261 58.200 0.040 0.000 1.211 11 S CB -0.324 62.912 63.200 0.060 0.000 1.093 11 S HN 1.281 nan 8.310 nan 0.000 0.472 12 G N 1.539 110.356 108.800 0.027 0.000 2.580 12 G HA2 0.449 4.443 3.960 0.057 0.000 0.225 12 G HA3 0.449 4.443 3.960 0.057 0.000 0.225 12 G C -0.361 174.557 174.900 0.031 0.000 1.521 12 G CA -0.397 44.715 45.100 0.020 0.000 1.068 12 G HN 0.704 nan 8.290 nan 0.000 0.564 13 S N -0.230 115.482 115.700 0.020 0.000 2.385 13 S HA 0.395 4.900 4.470 0.057 0.000 0.191 13 S C 0.512 175.118 174.600 0.011 0.000 1.196 13 S CA -0.714 57.499 58.200 0.021 0.000 1.178 13 S CB -0.423 62.789 63.200 0.020 0.000 1.258 13 S HN 0.529 nan 8.310 nan 0.000 0.430 14 L N 1.114 122.345 121.223 0.014 0.000 5.153 14 L HA -0.260 4.114 4.340 0.057 0.000 0.053 14 L C 1.593 178.458 176.870 -0.009 0.000 2.685 14 L CA 2.098 56.942 54.840 0.007 0.000 1.719 14 L CB -2.080 39.983 42.059 0.007 0.000 2.722 14 L HN 0.821 nan 8.230 nan 0.000 0.868 15 G N 3.477 112.270 108.800 -0.012 0.000 2.332 15 G HA2 0.021 4.016 3.960 0.057 0.000 0.292 15 G HA3 0.021 4.016 3.960 0.057 0.000 0.292 15 G C 0.424 175.309 174.900 -0.024 0.000 0.586 15 G CA 0.521 45.609 45.100 -0.021 0.000 2.045 15 G HN 0.437 nan 8.290 nan 0.000 0.505 16 Q N -0.480 119.300 119.800 -0.033 0.000 2.553 16 Q HA 0.580 4.955 4.340 0.057 0.000 0.293 16 Q C -0.758 175.209 176.000 -0.055 0.000 1.038 16 Q CA -0.790 54.992 55.803 -0.036 0.000 0.777 16 Q CB 2.240 30.963 28.738 -0.025 0.000 1.487 16 Q HN 0.469 nan 8.270 nan 0.000 0.426 17 S N -0.551 115.115 115.700 -0.055 0.000 2.594 17 S HA 0.747 5.252 4.470 0.057 0.000 0.296 17 S C -0.461 174.099 174.600 -0.067 0.000 1.124 17 S CA -0.710 57.449 58.200 -0.069 0.000 1.011 17 S CB 1.536 64.698 63.200 -0.063 0.000 1.016 17 S HN 0.554 nan 8.310 nan 0.000 0.485 18 V N 0.271 120.133 119.914 -0.087 0.000 3.040 18 V HA 0.950 5.105 4.120 0.057 0.000 0.312 18 V C -0.758 175.264 176.094 -0.119 0.000 1.115 18 V CA -0.635 61.613 62.300 -0.087 0.000 0.998 18 V CB 1.966 33.739 31.823 -0.083 0.000 1.042 18 V HN 1.110 nan 8.190 nan 0.000 0.433 19 T N 3.153 117.641 114.554 -0.110 0.000 2.786 19 T HA 0.735 5.119 4.350 0.057 0.000 0.283 19 T C -0.431 174.199 174.700 -0.116 0.000 0.992 19 T CA -0.303 61.715 62.100 -0.136 0.000 0.954 19 T CB 0.872 69.688 68.868 -0.086 0.000 0.934 19 T HN 0.726 nan 8.240 nan 0.000 0.440 20 I N 2.979 123.440 120.570 -0.183 0.000 2.377 20 I HA 0.518 4.722 4.170 0.057 0.000 0.293 20 I C 0.721 176.848 176.117 0.016 0.000 0.987 20 I CA -0.807 60.461 61.300 -0.054 0.000 1.185 20 I CB 1.868 39.853 38.000 -0.026 0.000 1.341 20 I HN 0.826 nan 8.210 nan 0.000 0.455 21 S N 4.701 120.505 115.700 0.174 0.000 2.739 21 S HA 0.697 5.202 4.470 0.057 0.000 0.306 21 S C -0.760 174.067 174.600 0.379 0.000 1.115 21 S CA -0.595 57.767 58.200 0.271 0.000 0.985 21 S CB 2.139 65.424 63.200 0.142 0.000 1.133 21 S HN 0.776 nan 8.310 nan 0.000 0.541 22 c N 2.541 121.318 118.600 0.295 0.000 3.044 22 c HA 0.594 5.199 4.570 0.057 0.000 0.382 22 c C -0.180 173.959 174.090 0.082 0.000 1.071 22 c CA 0.027 56.423 56.329 0.112 0.000 1.296 22 c CB -0.207 42.226 42.510 -0.127 0.000 1.730 22 c HN 1.152 nan 8.230 nan 0.000 0.513 23 T N 1.903 116.493 114.554 0.059 0.000 2.909 23 T HA 0.777 5.161 4.350 0.057 0.000 0.286 23 T C 0.661 175.377 174.700 0.026 0.000 1.002 23 T CA 0.449 62.577 62.100 0.047 0.000 1.074 23 T CB 1.932 70.827 68.868 0.045 0.000 0.984 23 T HN 0.951 nan 8.240 nan 0.000 0.495 24 G N 1.650 110.463 108.800 0.022 0.000 2.543 24 G HA2 0.566 4.561 3.960 0.057 0.000 0.202 24 G HA3 0.566 4.561 3.960 0.057 0.000 0.202 24 G C 0.387 175.295 174.900 0.012 0.000 1.897 24 G CA 0.296 45.401 45.100 0.009 0.000 0.726 24 G HN 1.106 nan 8.290 nan 0.000 0.804 25 T N -3.414 111.147 114.554 0.011 0.000 2.619 25 T HA 0.545 4.929 4.350 0.057 0.000 0.244 25 T C 1.101 175.818 174.700 0.030 0.000 0.893 25 T CA 0.887 62.997 62.100 0.016 0.000 1.093 25 T CB 1.240 70.113 68.868 0.009 0.000 1.567 25 T HN 0.460 nan 8.240 nan 0.000 0.549 26 S N -1.326 114.396 115.700 0.036 0.000 2.524 26 S HA 0.206 4.710 4.470 0.057 0.000 0.222 26 S C 1.934 176.575 174.600 0.068 0.000 1.040 26 S CA 0.833 59.061 58.200 0.046 0.000 0.915 26 S CB -0.511 62.711 63.200 0.036 0.000 0.831 26 S HN 0.641 nan 8.310 nan 0.000 0.492 27 S N 1.912 117.654 115.700 0.070 0.000 2.336 27 S HA -0.047 4.458 4.470 0.057 0.000 0.214 27 S C 0.601 175.329 174.600 0.214 0.000 1.032 27 S CA 1.432 59.705 58.200 0.121 0.000 1.001 27 S CB -0.698 62.567 63.200 0.108 0.000 0.953 27 S HN 0.856 nan 8.310 nan 0.000 0.430 28 D N -0.455 120.017 120.400 0.121 0.000 2.388 28 D HA 0.274 4.949 4.640 0.057 0.000 0.254 28 D C 1.401 177.740 176.300 0.064 0.000 1.111 28 D CA -0.179 53.849 54.000 0.046 0.000 0.993 28 D CB 1.061 41.695 40.800 -0.277 0.000 1.118 28 D HN 0.213 nan 8.370 nan 0.000 0.502 29 V N 0.116 120.069 119.914 0.065 0.000 0.505 29 V HA -0.410 3.744 4.120 0.057 0.000 0.089 29 V C 1.972 178.128 176.094 0.103 0.000 2.488 29 V CA 2.655 65.004 62.300 0.081 0.000 3.667 29 V CB -1.756 30.090 31.823 0.039 0.000 0.998 29 V HN 0.880 nan 8.190 nan 0.000 1.018 30 G N -1.300 107.558 108.800 0.097 0.000 2.707 30 G HA2 0.163 4.157 3.960 0.057 0.000 0.204 30 G HA3 0.163 4.157 3.960 0.057 0.000 0.204 30 G C 1.309 176.266 174.900 0.095 0.000 1.435 30 G CA 1.126 46.276 45.100 0.084 0.000 0.890 30 G HN 1.032 nan 8.290 nan 0.000 0.552 31 G N -0.291 108.567 108.800 0.095 0.000 2.604 31 G HA2 -0.107 3.887 3.960 0.057 0.000 0.216 31 G HA3 -0.107 3.887 3.960 0.057 0.000 0.216 31 G C 0.663 175.622 174.900 0.099 0.000 1.265 31 G CA 0.421 45.559 45.100 0.063 0.000 0.804 31 G HN 0.381 nan 8.290 nan 0.000 0.579 32 Y N 1.055 121.372 120.300 0.029 0.000 3.167 32 Y HA -0.119 4.464 4.550 0.056 0.000 0.354 32 Y C 0.899 176.847 175.900 0.080 0.000 1.253 32 Y CA 0.835 58.964 58.100 0.048 0.000 1.580 32 Y CB 0.378 38.864 38.460 0.044 0.000 1.164 32 Y HN 0.151 nan 8.280 nan 0.000 0.617 33 N N 3.480 122.365 118.700 0.307 0.000 2.453 33 N HA 0.074 4.848 4.740 0.057 0.000 0.270 33 N C -1.624 174.112 175.510 0.376 0.000 1.195 33 N CA 0.028 53.233 53.050 0.258 0.000 0.902 33 N CB 0.009 38.603 38.487 0.179 0.000 1.186 33 N HN 0.425 nan 8.380 nan 0.000 0.510 34 Y N 0.407 120.787 120.300 0.133 0.000 2.681 34 Y HA 0.274 4.864 4.550 0.066 0.000 0.347 34 Y C -0.033 175.900 175.900 0.054 0.000 1.029 34 Y CA -1.307 56.823 58.100 0.051 0.000 1.279 34 Y CB 0.848 39.260 38.460 -0.081 0.000 1.096 34 Y HN -0.118 nan 8.280 nan 0.000 0.580 35 V N 0.024 120.028 119.914 0.150 0.000 2.769 35 V HA 0.945 5.099 4.120 0.057 0.000 0.312 35 V C -0.484 175.627 176.094 0.029 0.000 1.058 35 V CA -0.472 61.861 62.300 0.054 0.000 0.952 35 V CB 2.171 34.018 31.823 0.040 0.000 1.019 35 V HN 0.443 nan 8.190 nan 0.000 0.445 36 S N 2.881 118.462 115.700 -0.198 0.000 2.541 36 S HA 0.756 5.260 4.470 0.057 0.000 0.280 36 S C -1.792 172.421 174.600 -0.644 0.000 1.112 36 S CA -0.358 57.734 58.200 -0.180 0.000 0.925 36 S CB 1.496 64.699 63.200 0.005 0.000 1.067 36 S HN 0.862 nan 8.310 nan 0.000 0.479 37 W N 2.443 123.510 121.300 -0.389 0.000 2.756 37 W HA 0.598 5.290 4.660 0.053 0.000 0.333 37 W C -1.293 175.066 176.519 -0.267 0.000 1.025 37 W CA -0.624 56.492 57.345 -0.383 0.000 1.246 37 W CB 0.568 29.914 29.460 -0.190 0.000 1.358 37 W HN 0.616 nan 8.180 nan 0.000 0.444 38 Y N 0.157 120.566 120.300 0.182 0.000 2.587 38 Y HA 0.637 5.218 4.550 0.051 0.000 0.337 38 Y C -0.083 175.886 175.900 0.116 0.000 1.065 38 Y CA -1.869 56.283 58.100 0.087 0.000 1.126 38 Y CB 1.490 39.922 38.460 -0.047 0.000 1.279 38 Y HN 0.316 nan 8.280 nan 0.000 0.489 39 Q N 1.877 121.797 119.800 0.200 0.000 2.290 39 Q HA 0.289 4.663 4.340 0.057 0.000 0.269 39 Q C -1.748 174.218 176.000 -0.055 0.000 1.016 39 Q CA -0.854 54.894 55.803 -0.092 0.000 0.754 39 Q CB 1.635 30.407 28.738 0.056 0.000 1.247 39 Q HN 0.931 nan 8.270 nan 0.000 0.451 40 Q N 2.746 122.477 119.800 -0.115 0.000 2.563 40 Q HA 0.226 4.600 4.340 0.057 0.000 0.232 40 Q C -0.660 175.336 176.000 -0.007 0.000 1.106 40 Q CA -0.670 55.124 55.803 -0.016 0.000 0.913 40 Q CB 0.365 29.121 28.738 0.030 0.000 1.175 40 Q HN 0.491 nan 8.270 nan 0.000 0.540 41 H N 2.868 121.893 119.070 -0.074 0.000 3.981 41 H HA 0.248 4.844 4.556 0.067 0.000 0.208 41 H C 0.241 175.558 175.328 -0.019 0.000 1.611 41 H CA 0.809 56.831 56.048 -0.044 0.000 1.470 41 H CB -0.538 29.227 29.762 0.005 0.000 1.777 41 H HN 0.843 nan 8.280 nan 0.000 0.727 42 A N 1.628 124.409 122.820 -0.064 0.000 3.395 42 A HA 0.150 4.504 4.320 0.057 0.000 0.256 42 A C 1.288 178.869 177.584 -0.004 0.000 1.332 42 A CA 0.573 52.579 52.037 -0.051 0.000 0.769 42 A CB -1.742 17.220 19.000 -0.063 0.000 1.016 42 A HN 1.581 nan 8.150 nan 0.000 0.503 43 G N 0.578 109.382 108.800 0.006 0.000 2.601 43 G HA2 0.149 4.143 3.960 0.057 0.000 0.252 43 G HA3 0.149 4.143 3.960 0.057 0.000 0.252 43 G C 0.750 175.663 174.900 0.022 0.000 1.294 43 G CA 1.999 47.114 45.100 0.024 0.000 0.912 43 G HN 2.821 nan 8.290 nan 0.000 0.574 44 K N -3.034 117.375 120.400 0.015 0.000 9.746 44 K HA -0.116 4.238 4.320 0.057 0.000 0.453 44 K C 0.841 177.434 176.600 -0.011 0.000 0.567 44 K CA 2.260 58.549 56.287 0.004 0.000 1.620 44 K CB -1.843 30.661 32.500 0.006 0.000 0.787 44 K HN 2.563 nan 8.250 nan 0.000 1.126 45 A N 3.605 126.419 122.820 -0.009 0.000 2.412 45 A HA 0.567 4.921 4.320 0.057 0.000 0.334 45 A C -2.476 175.096 177.584 -0.020 0.000 1.419 45 A CA -1.225 50.794 52.037 -0.029 0.000 0.930 45 A CB 0.801 19.787 19.000 -0.024 0.000 1.149 45 A HN 0.310 nan 8.150 nan 0.000 0.515 46 P HA 0.180 nan 4.420 nan 0.000 0.286 46 P C -0.370 176.899 177.300 -0.051 0.000 1.321 46 P CA -0.161 62.927 63.100 -0.021 0.000 0.790 46 P CB 0.966 32.666 31.700 -0.000 0.000 0.897 47 K N 3.134 123.546 120.400 0.021 0.000 2.107 47 K HA 0.258 4.612 4.320 0.057 0.000 0.251 47 K C -0.770 175.904 176.600 0.123 0.000 1.012 47 K CA -0.595 55.709 56.287 0.028 0.000 0.920 47 K CB 0.725 33.252 32.500 0.045 0.000 1.033 47 K HN 0.081 nan 8.250 nan 0.000 0.478 48 V N 5.020 125.014 119.914 0.132 0.000 2.455 48 V HA 0.046 4.201 4.120 0.057 0.000 0.273 48 V C 1.221 177.389 176.094 0.123 0.000 1.045 48 V CA -0.116 62.342 62.300 0.262 0.000 0.976 48 V CB 0.599 32.568 31.823 0.244 0.000 0.993 48 V HN 0.835 nan 8.190 nan 0.000 0.475 49 I N 3.156 123.758 120.570 0.053 0.000 4.032 49 I HA 0.399 4.603 4.170 0.057 0.000 0.313 49 I C 0.125 176.122 176.117 -0.200 0.000 1.272 49 I CA 0.589 61.760 61.300 -0.215 0.000 1.307 49 I CB 0.792 38.389 38.000 -0.672 0.000 1.155 49 I HN 0.264 nan 8.210 nan 0.000 0.431 50 I N 1.976 122.533 120.570 -0.021 0.000 2.619 50 I HA 0.451 4.655 4.170 0.057 0.000 0.292 50 I C -1.009 175.222 176.117 0.190 0.000 1.100 50 I CA -0.606 60.717 61.300 0.039 0.000 1.043 50 I CB 1.684 39.725 38.000 0.067 0.000 1.239 50 I HN 0.214 nan 8.210 nan 0.000 0.420 51 Y N 2.348 122.677 120.300 0.049 0.000 2.677 51 Y HA 0.663 5.232 4.550 0.032 0.000 0.334 51 Y C 0.886 176.783 175.900 -0.005 0.000 1.154 51 Y CA -0.745 57.373 58.100 0.029 0.000 1.070 51 Y CB 0.908 39.373 38.460 0.007 0.000 1.294 51 Y HN 0.648 nan 8.280 nan 0.000 0.475 52 E N -0.554 119.589 120.200 -0.095 0.000 4.538 52 E HA -0.314 4.071 4.350 0.057 0.000 0.191 52 E C 0.549 177.098 176.600 -0.084 0.000 1.340 52 E CA 3.870 60.152 56.400 -0.196 0.000 2.244 52 E CB -1.304 28.216 29.700 -0.299 0.000 1.902 52 E HN 0.671 nan 8.360 nan 0.000 0.316 53 V N -3.038 116.806 119.914 -0.117 0.000 4.738 53 V HA 0.083 4.238 4.120 0.057 0.000 0.138 53 V C -0.471 175.591 176.094 -0.053 0.000 1.312 53 V CA 0.509 62.797 62.300 -0.020 0.000 1.018 53 V CB 0.102 31.900 31.823 -0.042 0.000 1.139 53 V HN 0.303 nan 8.190 nan 0.000 0.640 54 N N -0.714 117.899 118.700 -0.145 0.000 2.081 54 N HA 0.206 4.980 4.740 0.057 0.000 0.230 54 N C -0.103 175.273 175.510 -0.223 0.000 1.351 54 N CA -0.283 52.674 53.050 -0.156 0.000 0.840 54 N CB 0.227 38.648 38.487 -0.111 0.000 1.189 54 N HN 0.369 nan 8.380 nan 0.000 0.503 55 K N 1.149 121.301 120.400 -0.413 0.000 2.355 55 K HA 0.294 4.649 4.320 0.057 0.000 0.270 55 K C -0.101 176.243 176.600 -0.427 0.000 1.003 55 K CA 0.209 56.115 56.287 -0.634 0.000 0.957 55 K CB 0.807 32.386 32.500 -1.535 0.000 0.939 55 K HN 0.065 nan 8.250 nan 0.000 0.482 56 R N 3.085 123.540 120.500 -0.075 0.000 2.510 56 R HA 0.236 4.611 4.340 0.057 0.000 0.294 56 R C -2.307 174.137 176.300 0.240 0.000 1.056 56 R CA -1.771 54.401 56.100 0.121 0.000 0.918 56 R CB 1.416 31.748 30.300 0.054 0.000 1.187 56 R HN 0.600 nan 8.270 nan 0.000 0.437 57 P HA -0.066 nan 4.420 nan 0.000 0.272 57 P C 0.031 177.390 177.300 0.098 0.000 1.239 57 P CA 0.056 63.235 63.100 0.132 0.000 0.807 57 P CB 0.675 32.423 31.700 0.079 0.000 0.951 58 S N -0.830 114.910 115.700 0.066 0.000 2.395 58 S HA 0.066 4.570 4.470 0.057 0.000 0.225 58 S C 1.532 176.163 174.600 0.051 0.000 1.027 58 S CA 0.947 59.179 58.200 0.053 0.000 0.965 58 S CB -0.504 62.717 63.200 0.036 0.000 0.812 58 S HN 0.805 nan 8.310 nan 0.000 0.482 59 G N 1.393 110.222 108.800 0.048 0.000 4.477 59 G HA2 0.563 4.558 3.960 0.057 0.000 0.319 59 G HA3 0.563 4.558 3.960 0.057 0.000 0.319 59 G C -0.935 174.004 174.900 0.064 0.000 1.391 59 G CA -0.239 44.889 45.100 0.047 0.000 1.261 59 G HN 0.272 nan 8.290 nan 0.000 0.556 60 V N 1.389 121.356 119.914 0.087 0.000 3.167 60 V HA 0.718 4.873 4.120 0.057 0.000 0.293 60 V C -2.503 173.688 176.094 0.161 0.000 1.379 60 V CA -1.391 60.993 62.300 0.139 0.000 1.019 60 V CB 3.040 34.929 31.823 0.110 0.000 1.115 60 V HN 0.387 nan 8.190 nan 0.000 0.442 61 P HA 0.533 nan 4.420 nan 0.000 0.328 61 P C -1.485 175.927 177.300 0.188 0.000 1.288 61 P CA -0.302 62.894 63.100 0.159 0.000 0.786 61 P CB 0.753 32.499 31.700 0.078 0.000 1.388 62 D N -1.173 119.279 120.400 0.086 0.000 2.511 62 D HA 0.262 4.936 4.640 0.057 0.000 0.276 62 D C 0.097 176.401 176.300 0.006 0.000 1.220 62 D CA -0.511 53.528 54.000 0.065 0.000 1.077 62 D CB 0.515 41.328 40.800 0.022 0.000 1.126 62 D HN 0.406 nan 8.370 nan 0.000 0.583 63 R N -3.393 117.101 120.500 -0.011 0.000 3.584 63 R HA -0.151 4.224 4.340 0.057 0.000 0.488 63 R C -0.790 175.469 176.300 -0.069 0.000 0.869 63 R CA 0.661 56.707 56.100 -0.091 0.000 1.325 63 R CB -1.759 28.413 30.300 -0.214 0.000 2.015 63 R HN 0.330 nan 8.270 nan 0.000 0.489 64 F N 0.714 120.628 119.950 -0.060 0.000 2.449 64 F HA 0.625 5.168 4.527 0.028 0.000 0.342 64 F C 0.041 175.777 175.800 -0.106 0.000 1.127 64 F CA -0.950 57.002 58.000 -0.080 0.000 0.975 64 F CB 1.724 40.701 39.000 -0.039 0.000 1.146 64 F HN -0.081 nan 8.300 nan 0.000 0.444 65 S N 1.525 117.291 115.700 0.110 0.000 2.661 65 S HA 0.977 5.481 4.470 0.057 0.000 0.285 65 S C -0.520 173.960 174.600 -0.200 0.000 1.138 65 S CA -1.009 57.157 58.200 -0.057 0.000 0.855 65 S CB 2.113 65.276 63.200 -0.063 0.000 1.136 65 S HN 0.904 nan 8.310 nan 0.000 0.484 66 G N 0.586 109.257 108.800 -0.215 0.000 2.691 66 G HA2 0.569 4.563 3.960 0.057 0.000 0.298 66 G HA3 0.569 4.563 3.960 0.057 0.000 0.298 66 G C -1.262 173.543 174.900 -0.158 0.000 1.471 66 G CA -0.571 44.343 45.100 -0.310 0.000 0.912 66 G HN 0.981 nan 8.290 nan 0.000 0.553 67 S N 0.422 116.053 115.700 -0.116 0.000 2.599 67 S HA 0.797 5.301 4.470 0.057 0.000 0.287 67 S C -0.881 173.754 174.600 0.058 0.000 1.105 67 S CA -1.049 57.134 58.200 -0.028 0.000 0.899 67 S CB 2.707 65.885 63.200 -0.036 0.000 1.100 67 S HN 0.737 nan 8.310 nan 0.000 0.482 68 K N 1.495 121.933 120.400 0.065 0.000 2.484 68 K HA 0.341 4.695 4.320 0.057 0.000 0.226 68 K C -0.714 175.924 176.600 0.064 0.000 1.031 68 K CA -0.287 56.057 56.287 0.096 0.000 1.026 68 K CB 0.684 33.238 32.500 0.091 0.000 1.412 68 K HN 0.637 nan 8.250 nan 0.000 0.492 69 S N 2.871 118.611 115.700 0.065 0.000 2.681 69 S HA 0.238 4.743 4.470 0.057 0.000 0.313 69 S C 1.088 175.719 174.600 0.051 0.000 1.137 69 S CA 0.242 58.469 58.200 0.045 0.000 1.045 69 S CB -0.606 62.618 63.200 0.041 0.000 1.208 69 S HN 0.747 nan 8.310 nan 0.000 0.523 70 G N 4.182 113.009 108.800 0.045 0.000 2.437 70 G HA2 -0.298 3.697 3.960 0.057 0.000 0.349 70 G HA3 -0.298 3.697 3.960 0.057 0.000 0.349 70 G C 0.721 175.651 174.900 0.049 0.000 0.733 70 G CA 1.265 46.391 45.100 0.044 0.000 0.719 70 G HN 0.818 nan 8.290 nan 0.000 0.517 71 N N -3.426 115.309 118.700 0.060 0.000 2.444 71 N HA -0.078 4.696 4.740 0.057 0.000 0.335 71 N C 0.079 175.629 175.510 0.068 0.000 1.190 71 N CA 0.797 53.882 53.050 0.059 0.000 2.067 71 N CB -0.120 38.395 38.487 0.046 0.000 2.132 71 N HN 0.239 nan 8.380 nan 0.000 1.114 72 T N 0.033 114.634 114.554 0.079 0.000 2.863 72 T HA 0.838 5.222 4.350 0.057 0.000 0.285 72 T C -1.295 173.496 174.700 0.152 0.000 1.009 72 T CA -0.112 62.051 62.100 0.105 0.000 0.989 72 T CB 1.182 70.112 68.868 0.103 0.000 1.004 72 T HN 0.239 nan 8.240 nan 0.000 0.455 73 A N 3.226 126.187 122.820 0.235 0.000 2.292 73 A HA 0.767 5.122 4.320 0.057 0.000 0.319 73 A C -0.179 177.784 177.584 0.631 0.000 1.206 73 A CA -0.477 51.814 52.037 0.424 0.000 0.835 73 A CB 0.884 20.125 19.000 0.402 0.000 1.164 73 A HN 0.754 nan 8.150 nan 0.000 0.505 74 S N 1.322 117.191 115.700 0.282 0.000 2.541 74 S HA 0.632 5.137 4.470 0.057 0.000 0.280 74 S C -1.124 173.011 174.600 -0.774 0.000 1.112 74 S CA -0.530 57.551 58.200 -0.198 0.000 0.925 74 S CB 1.543 64.687 63.200 -0.093 0.000 1.067 74 S HN 0.767 nan 8.310 nan 0.000 0.479 75 L N 2.559 123.057 121.223 -1.208 0.000 2.346 75 L HA 0.690 5.064 4.340 0.057 0.000 0.276 75 L C -1.224 175.345 176.870 -0.501 0.000 1.006 75 L CA -0.233 53.989 54.840 -1.031 0.000 0.817 75 L CB 1.748 42.988 42.059 -1.366 0.000 1.272 75 L HN 0.624 nan 8.230 nan 0.000 0.421 76 T N 4.288 118.652 114.554 -0.316 0.000 2.809 76 T HA 0.375 4.759 4.350 0.057 0.000 0.296 76 T C -0.248 174.381 174.700 -0.119 0.000 1.015 76 T CA -0.264 61.721 62.100 -0.191 0.000 0.954 76 T CB 1.536 70.325 68.868 -0.133 0.000 0.950 76 T HN 0.351 nan 8.240 nan 0.000 0.450 77 V N 3.135 122.973 119.914 -0.127 0.000 2.509 77 V HA 0.623 4.777 4.120 0.057 0.000 0.284 77 V C 0.389 176.408 176.094 -0.126 0.000 1.047 77 V CA -0.343 61.884 62.300 -0.121 0.000 0.952 77 V CB 1.724 33.435 31.823 -0.187 0.000 0.988 77 V HN 0.887 nan 8.190 nan 0.000 0.469 78 S N 3.290 118.911 115.700 -0.132 0.000 2.383 78 S HA 0.722 5.227 4.470 0.057 0.000 0.196 78 S C 0.121 174.655 174.600 -0.110 0.000 1.364 78 S CA 0.349 58.489 58.200 -0.101 0.000 1.212 78 S CB 0.320 63.476 63.200 -0.074 0.000 1.171 78 S HN 1.262 nan 8.310 nan 0.000 0.456 79 G N 2.584 111.317 108.800 -0.111 0.000 2.229 79 G HA2 0.256 4.250 3.960 0.057 0.000 0.089 79 G HA3 0.256 4.250 3.960 0.057 0.000 0.089 79 G C -0.274 174.571 174.900 -0.090 0.000 0.832 79 G CA -0.018 45.022 45.100 -0.100 0.000 1.234 79 G HN 1.458 nan 8.290 nan 0.000 0.466 80 L N 0.896 122.050 121.223 -0.116 0.000 2.719 80 L HA -0.167 4.207 4.340 0.057 0.000 0.708 80 L C 0.977 177.826 176.870 -0.036 0.000 1.102 80 L CA 1.108 55.898 54.840 -0.082 0.000 1.378 80 L CB -0.746 41.273 42.059 -0.067 0.000 2.051 80 L HN 0.961 nan 8.230 nan 0.000 0.945 81 Q N 1.863 121.646 119.800 -0.029 0.000 2.644 81 Q HA 0.594 4.968 4.340 0.057 0.000 0.220 81 Q C 0.664 176.681 176.000 0.029 0.000 0.866 81 Q CA 0.623 56.425 55.803 -0.001 0.000 0.915 81 Q CB 0.457 29.188 28.738 -0.012 0.000 1.191 81 Q HN 0.676 nan 8.270 nan 0.000 0.641 82 A N 0.021 122.860 122.820 0.033 0.000 3.422 82 A HA 0.518 4.872 4.320 0.057 0.000 0.271 82 A C -0.706 176.922 177.584 0.074 0.000 1.104 82 A CA -0.433 51.656 52.037 0.088 0.000 0.899 82 A CB 0.174 19.217 19.000 0.072 0.000 1.309 82 A HN 0.283 nan 8.150 nan 0.000 0.580 83 E N -0.583 119.670 120.200 0.088 0.000 3.575 83 E HA 0.006 4.391 4.350 0.057 0.000 0.263 83 E C 0.286 177.003 176.600 0.195 0.000 1.230 83 E CA -0.269 56.112 56.400 -0.031 0.000 1.875 83 E CB 0.075 29.666 29.700 -0.182 0.000 1.961 83 E HN 0.297 nan 8.360 nan 0.000 0.904 84 D N 1.880 122.399 120.400 0.199 0.000 2.178 84 D HA -0.098 4.576 4.640 0.057 0.000 0.202 84 D C 0.176 176.858 176.300 0.637 0.000 0.974 84 D CA 0.776 55.008 54.000 0.388 0.000 0.841 84 D CB -0.051 40.806 40.800 0.095 0.000 0.953 84 D HN 0.127 nan 8.370 nan 0.000 0.478 85 E N 1.068 121.529 120.200 0.436 0.000 4.199 85 E HA 0.029 4.413 4.350 0.057 0.000 0.233 85 E C 0.064 176.460 176.600 -0.341 0.000 1.085 85 E CA 0.218 56.638 56.400 0.033 0.000 1.002 85 E CB -1.261 28.348 29.700 -0.151 0.000 0.972 85 E HN 0.162 nan 8.360 nan 0.000 0.385 86 A N 0.852 123.748 122.820 0.126 0.000 2.569 86 A HA 0.432 4.786 4.320 0.057 0.000 0.290 86 A C -0.780 176.674 177.584 -0.217 0.000 1.136 86 A CA -0.863 51.123 52.037 -0.084 0.000 0.710 86 A CB 1.658 20.447 19.000 -0.352 0.000 1.303 86 A HN 0.165 nan 8.150 nan 0.000 0.413 87 D N -0.301 119.945 120.400 -0.257 0.000 2.264 87 D HA 0.475 5.149 4.640 0.057 0.000 0.249 87 D C -1.533 174.589 176.300 -0.296 0.000 1.070 87 D CA 0.392 54.319 54.000 -0.121 0.000 0.912 87 D CB 0.600 41.394 40.800 -0.010 0.000 1.193 87 D HN 0.302 nan 8.370 nan 0.000 0.427 88 Y N 1.956 122.293 120.300 0.061 0.000 2.376 88 Y HA 0.335 4.915 4.550 0.050 0.000 0.340 88 Y C -0.749 175.163 175.900 0.019 0.000 0.965 88 Y CA -0.797 57.373 58.100 0.115 0.000 1.078 88 Y CB 1.569 40.116 38.460 0.144 0.000 1.193 88 Y HN 0.259 nan 8.280 nan 0.000 0.452 89 Y N 2.102 122.508 120.300 0.178 0.000 2.338 89 Y HA 0.425 5.008 4.550 0.055 0.000 0.333 89 Y C -0.472 175.192 175.900 -0.393 0.000 0.968 89 Y CA -1.300 56.767 58.100 -0.055 0.000 1.123 89 Y CB 1.540 39.986 38.460 -0.022 0.000 1.165 89 Y HN 0.718 nan 8.280 nan 0.000 0.452 90 c N 4.596 123.035 118.600 -0.269 0.000 2.330 90 c HA 0.847 5.451 4.570 0.057 0.000 0.344 90 c C -0.328 173.437 174.090 -0.543 0.000 1.273 90 c CA -0.235 55.598 56.329 -0.827 0.000 1.879 90 c CB -1.251 40.737 42.510 -0.870 0.000 2.376 90 c HN 0.855 nan 8.230 nan 0.000 0.534 91 S N 4.231 119.570 115.700 -0.602 0.000 2.614 91 S HA 0.657 5.161 4.470 0.057 0.000 0.288 91 S C -0.708 173.903 174.600 0.018 0.000 1.137 91 S CA -0.446 57.677 58.200 -0.127 0.000 0.992 91 S CB 1.363 64.530 63.200 -0.056 0.000 1.026 91 S HN 1.144 nan 8.310 nan 0.000 0.486 92 S N 3.136 118.905 115.700 0.115 0.000 2.422 92 S HA 0.438 4.942 4.470 0.057 0.000 0.298 92 S C -0.528 173.938 174.600 -0.224 0.000 1.118 92 S CA -0.705 57.487 58.200 -0.013 0.000 1.083 92 S CB 0.015 63.188 63.200 -0.045 0.000 0.971 92 S HN 0.847 nan 8.310 nan 0.000 0.478 93 Y N 2.752 122.582 120.300 -0.783 0.000 2.326 93 Y HA 0.491 5.076 4.550 0.060 0.000 0.333 93 Y C -0.004 175.237 175.900 -1.098 0.000 1.240 93 Y CA 0.175 57.205 58.100 -1.784 0.000 1.365 93 Y CB 0.635 38.320 38.460 -1.291 0.000 1.289 93 Y HN 0.938 nan 8.280 nan 0.000 0.548 94 E N 1.827 121.007 120.200 -1.699 0.000 2.403 94 E HA 0.359 4.744 4.350 0.057 0.000 0.280 94 E C -1.191 174.806 176.600 -1.004 0.000 1.101 94 E CA -0.385 55.111 56.400 -1.507 0.000 0.856 94 E CB 0.371 29.365 29.700 -1.177 0.000 1.303 94 E HN 0.766 nan 8.360 nan 0.000 0.441 95 G N 0.267 108.753 108.800 -0.524 0.000 3.639 95 G HA2 0.285 4.279 3.960 0.057 0.000 0.279 95 G HA3 0.285 4.279 3.960 0.057 0.000 0.279 95 G C -0.074 174.742 174.900 -0.139 0.000 1.312 95 G CA 0.085 45.037 45.100 -0.246 0.000 1.355 95 G HN 0.264 nan 8.290 nan 0.000 0.595 96 S N 0.492 116.095 115.700 -0.162 0.000 2.592 96 S HA 0.216 4.721 4.470 0.057 0.000 0.243 96 S C 0.584 175.141 174.600 -0.072 0.000 1.160 96 S CA -0.467 57.675 58.200 -0.096 0.000 1.145 96 S CB -0.287 62.855 63.200 -0.096 0.000 0.909 96 S HN 0.498 nan 8.310 nan 0.000 0.487 97 D N 1.530 121.894 120.400 -0.061 0.000 2.811 97 D HA -0.181 4.493 4.640 0.057 0.000 0.231 97 D C -0.150 176.123 176.300 -0.046 0.000 1.157 97 D CA 1.196 55.172 54.000 -0.040 0.000 0.716 97 D CB -0.731 40.049 40.800 -0.032 0.000 1.077 97 D HN 0.619 nan 8.370 nan 0.000 0.428 98 N N -0.395 118.268 118.700 -0.061 0.000 3.378 98 N HA 0.663 5.437 4.740 0.057 0.000 0.294 98 N C -1.932 173.586 175.510 0.014 0.000 1.544 98 N CA -0.552 52.478 53.050 -0.034 0.000 0.872 98 N CB 1.321 39.780 38.487 -0.046 0.000 1.670 98 N HN 0.049 nan 8.380 nan 0.000 0.551 99 F N 0.737 120.591 119.950 -0.160 0.000 2.656 99 F HA 0.330 4.889 4.527 0.054 0.000 0.317 99 F C -1.585 174.192 175.800 -0.037 0.000 1.016 99 F CA -0.967 56.962 58.000 -0.119 0.000 1.097 99 F CB 0.549 39.517 39.000 -0.054 0.000 1.360 99 F HN 0.301 nan 8.300 nan 0.000 0.593 100 V N 5.610 125.745 119.914 0.368 0.000 2.567 100 V HA 0.432 4.587 4.120 0.057 0.000 0.289 100 V C -0.196 176.171 176.094 0.455 0.000 1.049 100 V CA -0.146 62.305 62.300 0.251 0.000 0.969 100 V CB 1.441 33.320 31.823 0.092 0.000 0.995 100 V HN 0.613 nan 8.190 nan 0.000 0.471 101 F N 0.911 120.913 119.950 0.086 0.000 2.556 101 F HA 0.788 5.352 4.527 0.061 0.000 0.327 101 F C 0.929 176.798 175.800 0.114 0.000 1.059 101 F CA -0.721 57.336 58.000 0.095 0.000 0.953 101 F CB 2.505 41.530 39.000 0.042 0.000 1.227 101 F HN 0.719 nan 8.300 nan 0.000 0.478 102 G N 0.116 109.123 108.800 0.345 0.000 3.107 102 G HA2 0.456 4.450 3.960 0.057 0.000 0.232 102 G HA3 0.456 4.450 3.960 0.057 0.000 0.232 102 G C -1.149 173.894 174.900 0.238 0.000 1.339 102 G CA -0.432 44.787 45.100 0.198 0.000 1.033 102 G HN 0.516 nan 8.290 nan 0.000 0.567 103 T N -1.662 112.924 114.554 0.054 0.000 2.936 103 T HA 0.558 4.942 4.350 0.057 0.000 0.282 103 T C 0.576 175.126 174.700 -0.251 0.000 1.003 103 T CA 0.190 62.271 62.100 -0.032 0.000 1.005 103 T CB 0.960 69.854 68.868 0.044 0.000 1.097 103 T HN 0.822 nan 8.240 nan 0.000 0.532 104 G N 2.121 110.720 108.800 -0.336 0.000 2.546 104 G HA2 0.419 4.414 3.960 0.057 0.000 0.320 104 G HA3 0.419 4.414 3.960 0.057 0.000 0.320 104 G C -0.057 174.727 174.900 -0.194 0.000 0.984 104 G CA -0.426 44.405 45.100 -0.449 0.000 1.183 104 G HN 0.726 nan 8.290 nan 0.000 0.443 105 T N 4.352 118.839 114.554 -0.111 0.000 2.782 105 T HA 0.257 4.641 4.350 0.057 0.000 0.298 105 T C 0.412 175.176 174.700 0.107 0.000 0.944 105 T CA -0.533 61.578 62.100 0.018 0.000 1.001 105 T CB 0.537 69.449 68.868 0.073 0.000 0.932 105 T HN 0.584 nan 8.240 nan 0.000 0.524 106 K N 2.397 122.835 120.400 0.063 0.000 2.130 106 K HA 0.672 5.026 4.320 0.057 0.000 0.268 106 K C -0.809 175.873 176.600 0.137 0.000 0.983 106 K CA -0.900 55.453 56.287 0.109 0.000 0.893 106 K CB 1.212 33.724 32.500 0.021 0.000 1.066 106 K HN 0.235 nan 8.250 nan 0.000 0.450 107 V N 1.590 121.640 119.914 0.227 0.000 2.864 107 V HA 0.683 4.838 4.120 0.057 0.000 0.314 107 V C -0.405 175.772 176.094 0.138 0.000 1.073 107 V CA -0.382 62.042 62.300 0.207 0.000 0.956 107 V CB 2.074 34.081 31.823 0.307 0.000 1.023 107 V HN 1.118 nan 8.190 nan 0.000 0.435 108 T N 0.675 115.286 114.554 0.095 0.000 2.632 108 T HA 0.546 4.930 4.350 0.057 0.000 0.290 108 T C -1.218 173.518 174.700 0.060 0.000 1.899 108 T CA -0.502 61.631 62.100 0.055 0.000 0.946 108 T CB 1.412 70.296 68.868 0.026 0.000 2.024 108 T HN 1.323 nan 8.240 nan 0.000 0.471 109 V N 1.899 121.847 119.914 0.056 0.000 3.408 109 V HA 0.347 4.502 4.120 0.057 0.000 0.230 109 V C -1.303 174.828 176.094 0.062 0.000 1.817 109 V CA 0.478 62.818 62.300 0.068 0.000 0.877 109 V CB 0.363 32.221 31.823 0.059 0.000 1.125 109 V HN 1.445 nan 8.190 nan 0.000 0.556 110 L N 4.792 126.062 121.223 0.078 0.000 5.014 110 L HA 0.712 5.087 4.340 0.057 0.000 0.507 110 L C 0.869 177.806 176.870 0.113 0.000 0.848 110 L CA 1.320 56.201 54.840 0.069 0.000 2.035 110 L CB -0.525 41.559 42.059 0.042 0.000 1.926 110 L HN 0.969 nan 8.230 nan 0.000 0.609 111 G N 0.133 109.050 108.800 0.196 0.000 2.631 111 G HA2 0.327 4.322 3.960 0.057 0.000 0.271 111 G HA3 0.327 4.322 3.960 0.057 0.000 0.271 111 G C 0.062 175.107 174.900 0.243 0.000 1.302 111 G CA 0.567 45.946 45.100 0.464 0.000 1.002 111 G HN 0.449 nan 8.290 nan 0.000 0.519 112 Q N -0.554 119.288 119.800 0.070 0.000 2.050 112 Q HA 0.126 4.500 4.340 0.057 0.000 0.200 112 Q C -1.331 174.511 176.000 -0.264 0.000 0.988 112 Q CA 0.020 55.709 55.803 -0.190 0.000 0.845 112 Q CB -0.574 27.967 28.738 -0.328 0.000 0.917 112 Q HN 0.427 nan 8.270 nan 0.000 0.481 113 P HA 0.188 nan 4.420 nan 0.000 0.278 113 P C -1.407 175.847 177.300 -0.077 0.000 1.238 113 P CA 0.131 62.995 63.100 -0.393 0.000 0.794 113 P CB 0.958 32.369 31.700 -0.481 0.000 0.955 114 K N 0.795 121.235 120.400 0.067 0.000 3.309 114 K HA 0.550 4.904 4.320 0.057 0.000 0.187 114 K C -0.681 175.980 176.600 0.101 0.000 1.085 114 K CA -0.445 55.946 56.287 0.173 0.000 0.867 114 K CB 0.120 32.709 32.500 0.149 0.000 0.846 114 K HN 0.563 nan 8.250 nan 0.000 0.522 115 A N 0.927 123.796 122.820 0.083 0.000 2.264 115 A HA 0.504 4.858 4.320 0.057 0.000 0.304 115 A C -0.448 177.164 177.584 0.046 0.000 1.100 115 A CA -0.698 51.362 52.037 0.038 0.000 0.839 115 A CB 0.431 19.432 19.000 0.002 0.000 1.121 115 A HN 0.523 nan 8.150 nan 0.000 0.496 116 N N 1.193 119.887 118.700 -0.011 0.000 2.467 116 N HA 0.402 5.177 4.740 0.057 0.000 0.262 116 N C -2.552 172.898 175.510 -0.099 0.000 1.234 116 N CA -1.289 51.717 53.050 -0.072 0.000 0.952 116 N CB -0.043 38.401 38.487 -0.071 0.000 1.158 116 N HN 0.444 nan 8.380 nan 0.000 0.463 117 P HA 0.059 nan 4.420 nan 0.000 0.271 117 P C -0.824 176.320 177.300 -0.260 0.000 1.216 117 P CA -0.147 62.745 63.100 -0.347 0.000 0.771 117 P CB 0.150 31.632 31.700 -0.362 0.000 0.864 118 T N 0.269 114.652 114.554 -0.285 0.000 2.853 118 T HA 0.430 4.814 4.350 0.057 0.000 0.317 118 T C 0.128 174.728 174.700 -0.167 0.000 1.059 118 T CA -0.685 61.311 62.100 -0.173 0.000 0.954 118 T CB 0.032 68.837 68.868 -0.105 0.000 0.994 118 T HN 0.114 nan 8.240 nan 0.000 0.479 119 V N 4.018 123.844 119.914 -0.146 0.000 2.532 119 V HA 0.813 4.968 4.120 0.057 0.000 0.295 119 V C 0.706 176.733 176.094 -0.112 0.000 1.041 119 V CA -0.665 61.561 62.300 -0.124 0.000 0.926 119 V CB 1.488 33.232 31.823 -0.132 0.000 0.992 119 V HN 1.149 nan 8.190 nan 0.000 0.457 120 T N 1.677 116.168 114.554 -0.105 0.000 2.864 120 T HA 0.738 5.122 4.350 0.057 0.000 0.299 120 T C -1.328 173.257 174.700 -0.191 0.000 1.166 120 T CA -0.756 61.227 62.100 -0.194 0.000 1.007 120 T CB 1.886 70.600 68.868 -0.255 0.000 1.219 120 T HN 0.496 nan 8.240 nan 0.000 0.506 121 L N 1.642 122.675 121.223 -0.318 0.000 2.427 121 L HA 0.628 5.003 4.340 0.057 0.000 0.264 121 L C -1.845 174.839 176.870 -0.310 0.000 0.989 121 L CA -1.158 53.553 54.840 -0.215 0.000 0.865 121 L CB 0.492 42.442 42.059 -0.182 0.000 1.209 121 L HN 0.744 nan 8.230 nan 0.000 0.430 122 F N 7.352 127.283 119.950 -0.032 0.000 2.334 122 F HA 0.452 5.014 4.527 0.057 0.000 0.365 122 F C -1.726 174.035 175.800 -0.064 0.000 1.124 122 F CA -1.778 56.197 58.000 -0.041 0.000 1.166 122 F CB 0.503 39.467 39.000 -0.061 0.000 1.355 122 F HN 0.381 nan 8.300 nan 0.000 0.532 123 P HA 0.088 nan 4.420 nan 0.000 0.272 123 P C -2.590 174.582 177.300 -0.214 0.000 1.230 123 P CA -1.297 61.715 63.100 -0.146 0.000 0.788 123 P CB 0.348 32.052 31.700 0.005 0.000 0.949 124 P HA -0.141 nan 4.420 nan 0.000 0.267 124 P C 0.753 177.962 177.300 -0.153 0.000 1.158 124 P CA 1.027 63.905 63.100 -0.369 0.000 0.756 124 P CB 0.107 31.389 31.700 -0.696 0.000 0.766 125 S N 0.963 116.609 115.700 -0.090 0.000 2.430 125 S HA 0.225 4.729 4.470 0.057 0.000 0.246 125 S C 1.377 175.971 174.600 -0.010 0.000 1.155 125 S CA 0.566 58.749 58.200 -0.028 0.000 1.054 125 S CB -0.239 62.940 63.200 -0.035 0.000 1.154 125 S HN 0.435 nan 8.310 nan 0.000 0.482 126 S N -0.002 115.697 115.700 -0.001 0.000 2.503 126 S HA 0.050 4.555 4.470 0.057 0.000 0.215 126 S C 1.722 176.325 174.600 0.005 0.000 1.003 126 S CA 0.522 58.730 58.200 0.014 0.000 0.910 126 S CB -0.769 62.441 63.200 0.015 0.000 0.790 126 S HN 0.834 nan 8.310 nan 0.000 0.514 127 E N 1.973 122.166 120.200 -0.012 0.000 2.070 127 E HA -0.270 4.114 4.350 0.057 0.000 0.197 127 E C 1.980 178.574 176.600 -0.010 0.000 1.004 127 E CA 1.531 57.923 56.400 -0.014 0.000 0.805 127 E CB -0.459 29.224 29.700 -0.030 0.000 0.744 127 E HN 0.727 nan 8.360 nan 0.000 0.451 128 E N 0.569 120.753 120.200 -0.026 0.000 2.014 128 E HA -0.135 4.249 4.350 0.057 0.000 0.190 128 E C 2.325 178.946 176.600 0.035 0.000 0.980 128 E CA 0.668 57.055 56.400 -0.022 0.000 0.807 128 E CB -0.190 29.448 29.700 -0.104 0.000 0.770 128 E HN 0.370 nan 8.360 nan 0.000 0.451 129 L N 0.925 122.180 121.223 0.055 0.000 2.081 129 L HA -0.242 4.132 4.340 0.057 0.000 0.212 129 L C 1.788 178.699 176.870 0.068 0.000 1.080 129 L CA 1.889 56.786 54.840 0.094 0.000 0.754 129 L CB -0.461 41.665 42.059 0.111 0.000 0.893 129 L HN 0.302 nan 8.230 nan 0.000 0.433 130 Q N -0.804 119.023 119.800 0.045 0.000 2.363 130 Q HA 0.158 4.532 4.340 0.057 0.000 0.192 130 Q C 2.065 178.083 176.000 0.031 0.000 0.994 130 Q CA 0.755 56.580 55.803 0.037 0.000 0.848 130 Q CB -0.159 28.596 28.738 0.028 0.000 0.987 130 Q HN 0.510 nan 8.270 nan 0.000 0.559 131 A N 1.665 124.498 122.820 0.021 0.000 2.266 131 A HA -0.266 4.088 4.320 0.057 0.000 0.219 131 A C 0.780 178.376 177.584 0.019 0.000 1.178 131 A CA 1.242 53.288 52.037 0.015 0.000 0.678 131 A CB -0.866 18.138 19.000 0.007 0.000 0.789 131 A HN 0.673 nan 8.150 nan 0.000 0.486 132 N N -1.620 117.098 118.700 0.029 0.000 2.708 132 N HA -0.196 4.578 4.740 0.057 0.000 0.251 132 N C -0.712 174.816 175.510 0.029 0.000 1.123 132 N CA 1.631 54.705 53.050 0.039 0.000 0.739 132 N CB -0.867 37.642 38.487 0.036 0.000 1.113 132 N HN 0.886 nan 8.380 nan 0.000 0.561 133 K N -0.475 119.932 120.400 0.013 0.000 2.414 133 K HA 0.641 4.996 4.320 0.057 0.000 0.251 133 K C 0.046 176.634 176.600 -0.020 0.000 1.037 133 K CA -0.377 55.912 56.287 0.003 0.000 0.980 133 K CB 1.397 33.901 32.500 0.006 0.000 1.280 133 K HN 0.147 nan 8.250 nan 0.000 0.451 134 A N 3.266 126.072 122.820 -0.022 0.000 3.030 134 A HA 0.145 4.499 4.320 0.057 0.000 0.273 134 A C -0.328 177.170 177.584 -0.144 0.000 1.841 134 A CA -0.359 51.630 52.037 -0.080 0.000 1.479 134 A CB -0.968 18.049 19.000 0.028 0.000 1.048 134 A HN 0.689 nan 8.150 nan 0.000 0.612 135 T N 1.635 116.103 114.554 -0.145 0.000 2.756 135 T HA 0.539 4.924 4.350 0.057 0.000 0.290 135 T C -0.388 174.252 174.700 -0.100 0.000 0.985 135 T CA -0.353 61.719 62.100 -0.046 0.000 0.955 135 T CB 1.291 70.199 68.868 0.066 0.000 0.930 135 T HN 0.435 nan 8.240 nan 0.000 0.451 136 L N 4.278 125.495 121.223 -0.009 0.000 2.333 136 L HA 0.776 5.150 4.340 0.057 0.000 0.280 136 L C -0.745 176.327 176.870 0.337 0.000 1.004 136 L CA -1.046 53.831 54.840 0.063 0.000 0.820 136 L CB 1.450 43.466 42.059 -0.072 0.000 1.247 136 L HN 0.556 nan 8.230 nan 0.000 0.416 137 V N 5.418 125.477 119.914 0.242 0.000 2.495 137 V HA 0.497 4.652 4.120 0.057 0.000 0.298 137 V C -1.010 175.230 176.094 0.243 0.000 1.031 137 V CA -0.436 62.019 62.300 0.258 0.000 0.871 137 V CB 1.612 33.429 31.823 -0.010 0.000 0.988 137 V HN 0.916 nan 8.190 nan 0.000 0.432 138 c N 8.089 126.845 118.600 0.260 0.000 2.319 138 c HA 0.832 5.437 4.570 0.057 0.000 0.323 138 c C -0.728 173.425 174.090 0.106 0.000 1.277 138 c CA -0.642 55.737 56.329 0.083 0.000 1.517 138 c CB 0.141 42.584 42.510 -0.112 0.000 2.206 138 c HN 1.098 nan 8.230 nan 0.000 0.486 139 L N 7.174 128.439 121.223 0.071 0.000 2.354 139 L HA 0.821 5.195 4.340 0.057 0.000 0.269 139 L C -0.892 175.972 176.870 -0.010 0.000 1.005 139 L CA -0.393 54.493 54.840 0.077 0.000 0.819 139 L CB 1.715 43.858 42.059 0.140 0.000 1.311 139 L HN 0.703 nan 8.230 nan 0.000 0.423 140 I N 3.050 123.595 120.570 -0.042 0.000 2.542 140 I HA 0.377 4.581 4.170 0.057 0.000 0.278 140 I C -0.263 175.676 176.117 -0.297 0.000 1.069 140 I CA -0.316 60.842 61.300 -0.235 0.000 1.100 140 I CB 1.197 39.029 38.000 -0.281 0.000 1.204 140 I HN 0.525 nan 8.210 nan 0.000 0.470 141 S N 2.408 117.986 115.700 -0.204 0.000 2.552 141 S HA 0.162 4.666 4.470 0.057 0.000 0.271 141 S C 0.345 174.847 174.600 -0.163 0.000 1.168 141 S CA -0.535 57.603 58.200 -0.103 0.000 1.026 141 S CB 0.296 63.483 63.200 -0.021 0.000 1.120 141 S HN 0.648 nan 8.310 nan 0.000 0.514 142 D N 1.262 121.661 120.400 -0.001 0.000 2.948 142 D HA -0.141 4.533 4.640 0.057 0.000 0.209 142 D C -0.398 175.987 176.300 0.142 0.000 1.239 142 D CA 0.711 54.757 54.000 0.076 0.000 0.604 142 D CB -1.116 39.702 40.800 0.029 0.000 0.987 142 D HN 0.237 nan 8.370 nan 0.000 0.394 143 F N -1.010 119.032 119.950 0.153 0.000 2.331 143 F HA 0.153 4.715 4.527 0.059 0.000 0.293 143 F C 1.619 177.590 175.800 0.284 0.000 1.277 143 F CA -0.228 57.877 58.000 0.176 0.000 1.204 143 F CB 0.176 39.304 39.000 0.214 0.000 1.374 143 F HN -0.032 nan 8.300 nan 0.000 0.520 144 Y N -0.434 120.061 120.300 0.325 0.000 2.912 144 Y HA 0.288 4.873 4.550 0.057 0.000 0.250 144 Y C -2.237 173.807 175.900 0.241 0.000 1.073 144 Y CA -0.304 57.920 58.100 0.207 0.000 1.275 144 Y CB -0.492 38.036 38.460 0.113 0.000 1.470 144 Y HN 0.165 nan 8.280 nan 0.000 0.447 145 P HA 0.269 nan 4.420 nan 0.000 0.283 145 P C 0.036 177.472 177.300 0.227 0.000 1.412 145 P CA 0.015 63.279 63.100 0.273 0.000 0.912 145 P CB 0.902 32.785 31.700 0.306 0.000 1.132 146 G N 3.178 112.004 108.800 0.043 0.000 2.991 146 G HA2 0.269 4.264 3.960 0.057 0.000 0.262 146 G HA3 0.269 4.264 3.960 0.057 0.000 0.262 146 G C 0.311 174.941 174.900 -0.449 0.000 0.765 146 G CA -0.229 44.586 45.100 -0.475 0.000 2.051 146 G HN 0.593 nan 8.290 nan 0.000 0.602 147 A N 1.517 124.217 122.820 -0.200 0.000 2.786 147 A HA 0.547 4.902 4.320 0.057 0.000 0.346 147 A C -0.261 177.332 177.584 0.015 0.000 1.265 147 A CA -0.416 51.528 52.037 -0.155 0.000 0.858 147 A CB 1.068 19.824 19.000 -0.406 0.000 1.118 147 A HN 0.326 nan 8.150 nan 0.000 0.482 148 V N 3.491 123.401 119.914 -0.007 0.000 2.217 148 V HA 0.175 4.329 4.120 0.057 0.000 0.264 148 V C 0.379 176.550 176.094 0.128 0.000 1.107 148 V CA -0.168 62.225 62.300 0.155 0.000 0.913 148 V CB 0.429 32.487 31.823 0.392 0.000 1.153 148 V HN 0.818 nan 8.190 nan 0.000 0.469 149 T N 3.918 118.547 114.554 0.124 0.000 2.919 149 T HA 0.480 4.864 4.350 0.057 0.000 0.302 149 T C -0.041 174.740 174.700 0.135 0.000 1.031 149 T CA -0.177 61.987 62.100 0.106 0.000 1.127 149 T CB 1.353 70.269 68.868 0.080 0.000 0.952 149 T HN 0.674 nan 8.240 nan 0.000 0.540 150 V N -1.541 118.451 119.914 0.130 0.000 2.932 150 V HA 0.973 5.128 4.120 0.057 0.000 0.307 150 V C -0.931 175.263 176.094 0.167 0.000 1.147 150 V CA -1.335 61.048 62.300 0.138 0.000 0.951 150 V CB 1.492 33.420 31.823 0.174 0.000 1.031 150 V HN 1.275 nan 8.190 nan 0.000 0.426 151 A N 3.149 126.056 122.820 0.145 0.000 2.491 151 A HA 0.819 5.174 4.320 0.057 0.000 0.293 151 A C -1.806 175.875 177.584 0.161 0.000 1.047 151 A CA -0.428 51.728 52.037 0.198 0.000 0.735 151 A CB 1.128 20.213 19.000 0.142 0.000 1.281 151 A HN 1.024 nan 8.150 nan 0.000 0.398 152 W N 1.781 123.119 121.300 0.064 0.000 2.570 152 W HA 0.697 5.391 4.660 0.057 0.000 0.337 152 W C 0.170 176.741 176.519 0.087 0.000 1.067 152 W CA -0.270 57.125 57.345 0.083 0.000 1.229 152 W CB 1.723 31.232 29.460 0.082 0.000 1.355 152 W HN 0.611 nan 8.180 nan 0.000 0.555 153 K N 1.721 122.335 120.400 0.357 0.000 2.435 153 K HA 0.851 5.205 4.320 0.057 0.000 0.251 153 K C -1.066 175.701 176.600 0.279 0.000 0.954 153 K CA -1.281 55.150 56.287 0.239 0.000 0.820 153 K CB 2.291 34.871 32.500 0.133 0.000 1.292 153 K HN 0.391 nan 8.250 nan 0.000 0.436 154 A N 2.322 125.253 122.820 0.186 0.000 2.399 154 A HA 0.384 4.739 4.320 0.057 0.000 0.327 154 A C -0.284 177.314 177.584 0.023 0.000 1.367 154 A CA -0.428 51.627 52.037 0.031 0.000 0.842 154 A CB -0.496 18.603 19.000 0.164 0.000 1.142 154 A HN 0.947 nan 8.150 nan 0.000 0.495 155 D N 1.248 121.587 120.400 -0.101 0.000 2.550 155 D HA -0.319 4.356 4.640 0.057 0.000 0.169 155 D C 1.019 177.317 176.300 -0.003 0.000 1.466 155 D CA 2.822 56.795 54.000 -0.044 0.000 1.315 155 D CB -1.004 39.809 40.800 0.022 0.000 1.201 155 D HN 1.150 nan 8.370 nan 0.000 0.420 156 G N -0.970 107.848 108.800 0.031 0.000 3.680 156 G HA2 0.284 4.279 3.960 0.057 0.000 0.211 156 G HA3 0.284 4.279 3.960 0.057 0.000 0.211 156 G C 0.184 175.114 174.900 0.051 0.000 1.509 156 G CA 0.346 45.465 45.100 0.032 0.000 0.868 156 G HN 0.857 nan 8.290 nan 0.000 0.759 157 S N 1.669 117.410 115.700 0.068 0.000 2.645 157 S HA 0.670 5.174 4.470 0.057 0.000 0.266 157 S C -2.612 172.052 174.600 0.106 0.000 1.258 157 S CA -1.072 57.175 58.200 0.079 0.000 0.990 157 S CB 1.697 64.943 63.200 0.076 0.000 0.967 157 S HN 0.162 nan 8.310 nan 0.000 0.556 158 P HA 0.250 nan 4.420 nan 0.000 0.269 158 P C -0.808 176.579 177.300 0.144 0.000 1.211 158 P CA -0.336 62.836 63.100 0.121 0.000 0.781 158 P CB 0.319 32.075 31.700 0.093 0.000 0.877 159 V N 1.362 121.379 119.914 0.172 0.000 2.891 159 V HA 0.675 4.830 4.120 0.057 0.000 0.304 159 V C -1.399 174.739 176.094 0.073 0.000 1.171 159 V CA -0.655 61.733 62.300 0.146 0.000 0.943 159 V CB 1.880 33.813 31.823 0.184 0.000 1.037 159 V HN 0.731 nan 8.190 nan 0.000 0.427 160 K N 5.228 125.623 120.400 -0.009 0.000 2.938 160 K HA 0.659 5.013 4.320 0.057 0.000 0.222 160 K C -0.445 176.101 176.600 -0.090 0.000 1.423 160 K CA 0.488 56.721 56.287 -0.089 0.000 0.796 160 K CB 0.621 33.100 32.500 -0.035 0.000 1.293 160 K HN 0.861 nan 8.250 nan 0.000 0.501 161 A N 0.803 123.553 122.820 -0.116 0.000 1.984 161 A HA 0.479 4.834 4.320 0.057 0.000 0.203 161 A C 1.147 178.649 177.584 -0.135 0.000 1.292 161 A CA 0.622 52.602 52.037 -0.095 0.000 0.782 161 A CB 0.384 19.355 19.000 -0.049 0.000 0.924 161 A HN 0.676 nan 8.150 nan 0.000 0.475 162 G N -0.059 108.624 108.800 -0.195 0.000 4.713 162 G HA2 0.489 4.484 3.960 0.057 0.000 0.318 162 G HA3 0.489 4.484 3.960 0.057 0.000 0.318 162 G C -1.454 173.242 174.900 -0.340 0.000 1.435 162 G CA 0.035 45.003 45.100 -0.220 0.000 0.965 162 G HN 0.513 nan 8.290 nan 0.000 0.542 163 V N 0.611 120.311 119.914 -0.357 0.000 2.686 163 V HA 0.732 4.886 4.120 0.057 0.000 0.306 163 V C -1.361 174.552 176.094 -0.300 0.000 1.065 163 V CA -0.772 61.249 62.300 -0.464 0.000 0.894 163 V CB 2.296 33.703 31.823 -0.695 0.000 1.004 163 V HN 0.527 nan 8.190 nan 0.000 0.424 164 E N 3.181 123.208 120.200 -0.289 0.000 2.244 164 E HA 0.783 5.168 4.350 0.057 0.000 0.266 164 E C -1.085 175.510 176.600 -0.009 0.000 0.914 164 E CA -0.297 56.009 56.400 -0.157 0.000 0.794 164 E CB 2.329 31.911 29.700 -0.197 0.000 1.210 164 E HN 0.649 nan 8.360 nan 0.000 0.414 165 T N 2.590 117.167 114.554 0.037 0.000 3.078 165 T HA 0.240 4.625 4.350 0.057 0.000 0.328 165 T C -0.923 173.825 174.700 0.080 0.000 0.987 165 T CA -0.762 61.400 62.100 0.104 0.000 1.049 165 T CB 0.951 69.896 68.868 0.129 0.000 1.011 165 T HN 0.415 nan 8.240 nan 0.000 0.463 166 T N 4.825 119.440 114.554 0.102 0.000 2.708 166 T HA 0.008 4.392 4.350 0.057 0.000 0.271 166 T C 0.831 175.570 174.700 0.065 0.000 0.985 166 T CA 0.158 62.309 62.100 0.086 0.000 1.229 166 T CB -0.083 68.856 68.868 0.119 0.000 0.934 166 T HN 0.547 nan 8.240 nan 0.000 0.522 167 K N 5.657 126.076 120.400 0.031 0.000 2.524 167 K HA 0.043 4.398 4.320 0.057 0.000 0.279 167 K C -2.424 174.170 176.600 -0.010 0.000 0.993 167 K CA -0.915 55.367 56.287 -0.008 0.000 1.030 167 K CB 0.332 32.819 32.500 -0.023 0.000 0.891 167 K HN 0.241 nan 8.250 nan 0.000 0.488 168 P HA 0.362 nan 4.420 nan 0.000 0.285 168 P C -1.463 175.777 177.300 -0.100 0.000 1.280 168 P CA -0.615 62.436 63.100 -0.081 0.000 0.862 168 P CB 1.631 33.201 31.700 -0.217 0.000 1.153 169 S N -0.661 115.094 115.700 0.092 0.000 2.622 169 S HA 0.633 5.138 4.470 0.057 0.000 0.275 169 S C -1.359 173.439 174.600 0.329 0.000 1.112 169 S CA -0.941 57.443 58.200 0.306 0.000 0.837 169 S CB 1.412 64.725 63.200 0.187 0.000 1.082 169 S HN 0.805 nan 8.310 nan 0.000 0.456 170 K N 0.807 121.393 120.400 0.310 0.000 2.583 170 K HA 0.379 4.733 4.320 0.057 0.000 0.260 170 K C -1.366 175.278 176.600 0.074 0.000 0.931 170 K CA -0.498 55.900 56.287 0.185 0.000 0.849 170 K CB 1.722 34.358 32.500 0.227 0.000 1.347 170 K HN 0.716 nan 8.250 nan 0.000 0.425 171 Q N 1.290 121.125 119.800 0.058 0.000 2.177 171 Q HA 0.404 4.779 4.340 0.057 0.000 0.183 171 Q C -0.958 175.061 176.000 0.033 0.000 1.040 171 Q CA 0.236 56.054 55.803 0.026 0.000 1.089 171 Q CB 0.907 29.661 28.738 0.026 0.000 1.130 171 Q HN 0.906 nan 8.270 nan 0.000 0.575 172 S N 1.890 117.605 115.700 0.025 0.000 3.388 172 S HA -0.227 4.278 4.470 0.057 0.000 0.569 172 S C 0.361 174.989 174.600 0.047 0.000 0.676 172 S CA 0.699 58.918 58.200 0.031 0.000 1.373 172 S CB -1.489 61.730 63.200 0.031 0.000 1.106 172 S HN 1.060 nan 8.310 nan 0.000 0.833 173 N N 1.788 120.515 118.700 0.046 0.000 2.631 173 N HA -0.413 4.361 4.740 0.057 0.000 0.218 173 N C 0.715 176.296 175.510 0.118 0.000 0.972 173 N CA 2.097 55.197 53.050 0.084 0.000 1.918 173 N CB -0.942 37.597 38.487 0.088 0.000 0.895 173 N HN 0.859 nan 8.380 nan 0.000 0.540 174 N N -0.965 117.769 118.700 0.056 0.000 2.495 174 N HA -0.143 4.631 4.740 0.057 0.000 0.224 174 N C -0.529 174.961 175.510 -0.033 0.000 1.570 174 N CA 1.137 54.130 53.050 -0.096 0.000 3.602 174 N CB -0.702 37.622 38.487 -0.271 0.000 1.335 174 N HN 0.430 nan 8.380 nan 0.000 0.933 175 K N -0.360 120.057 120.400 0.029 0.000 1.860 175 K HA -0.234 4.121 4.320 0.057 0.000 0.320 175 K C -0.657 176.016 176.600 0.122 0.000 1.716 175 K CA 1.722 58.173 56.287 0.272 0.000 0.609 175 K CB -1.104 31.610 32.500 0.357 0.000 0.915 175 K HN 0.599 nan 8.250 nan 0.000 0.766 176 Y N -1.228 119.268 120.300 0.327 0.000 2.592 176 Y HA 0.532 5.116 4.550 0.056 0.000 0.334 176 Y C -1.011 175.356 175.900 0.779 0.000 1.136 176 Y CA -0.620 57.670 58.100 0.316 0.000 1.042 176 Y CB 2.477 40.886 38.460 -0.085 0.000 1.325 176 Y HN 0.754 nan 8.280 nan 0.000 0.457 177 A N 1.494 124.771 122.820 0.761 0.000 2.594 177 A HA 1.008 5.363 4.320 0.057 0.000 0.291 177 A C -1.705 176.208 177.584 0.548 0.000 1.105 177 A CA 0.052 52.454 52.037 0.608 0.000 0.694 177 A CB 1.806 20.960 19.000 0.257 0.000 1.291 177 A HN 1.286 nan 8.150 nan 0.000 0.410 178 A N -0.414 122.648 122.820 0.404 0.000 2.511 178 A HA 0.922 5.277 4.320 0.057 0.000 0.293 178 A C -0.381 177.319 177.584 0.194 0.000 1.098 178 A CA 0.284 52.488 52.037 0.279 0.000 0.643 178 A CB 0.359 19.550 19.000 0.317 0.000 1.302 178 A HN 2.560 nan 8.150 nan 0.000 0.446 179 S N -0.628 115.182 115.700 0.183 0.000 2.697 179 S HA 0.897 5.401 4.470 0.057 0.000 0.289 179 S C -0.684 174.057 174.600 0.236 0.000 1.149 179 S CA 0.032 58.346 58.200 0.191 0.000 0.850 179 S CB 1.669 64.974 63.200 0.174 0.000 1.151 179 S HN 2.185 nan 8.310 nan 0.000 0.491 180 S N 0.833 116.719 115.700 0.310 0.000 2.689 180 S HA 0.619 5.123 4.470 0.057 0.000 0.274 180 S C -1.590 173.351 174.600 0.569 0.000 1.176 180 S CA -0.736 57.705 58.200 0.402 0.000 1.014 180 S CB 0.351 63.837 63.200 0.477 0.000 1.071 180 S HN 1.175 nan 8.310 nan 0.000 0.478 181 Y N 3.366 123.777 120.300 0.185 0.000 2.576 181 Y HA 0.877 5.461 4.550 0.057 0.000 0.346 181 Y C -1.557 174.208 175.900 -0.225 0.000 1.018 181 Y CA -1.408 56.762 58.100 0.116 0.000 1.050 181 Y CB 1.197 39.719 38.460 0.103 0.000 1.280 181 Y HN 0.605 nan 8.280 nan 0.000 0.474 182 L N 2.538 123.600 121.223 -0.269 0.000 2.381 182 L HA 0.790 5.164 4.340 0.057 0.000 0.268 182 L C -1.174 175.519 176.870 -0.295 0.000 0.997 182 L CA -0.324 54.179 54.840 -0.560 0.000 0.818 182 L CB 2.350 43.790 42.059 -1.031 0.000 1.310 182 L HN 0.777 nan 8.230 nan 0.000 0.416 183 S N 5.087 120.602 115.700 -0.308 0.000 2.647 183 S HA 0.895 5.399 4.470 0.057 0.000 0.300 183 S C -1.355 173.160 174.600 -0.142 0.000 1.129 183 S CA -0.484 57.609 58.200 -0.179 0.000 1.029 183 S CB 0.561 63.652 63.200 -0.182 0.000 1.007 183 S HN 0.601 nan 8.310 nan 0.000 0.484 184 L N 2.287 123.462 121.223 -0.080 0.000 2.933 184 L HA 0.536 4.910 4.340 0.057 0.000 0.271 184 L C 0.057 176.946 176.870 0.031 0.000 1.071 184 L CA -0.516 54.310 54.840 -0.022 0.000 0.938 184 L CB 1.436 43.499 42.059 0.006 0.000 1.534 184 L HN 0.707 nan 8.230 nan 0.000 0.396 185 T N 0.670 115.262 114.554 0.064 0.000 2.856 185 T HA 0.153 4.538 4.350 0.057 0.000 0.306 185 T C -1.825 172.967 174.700 0.153 0.000 1.062 185 T CA -0.921 61.231 62.100 0.087 0.000 1.083 185 T CB 0.356 69.271 68.868 0.079 0.000 0.984 185 T HN 0.373 nan 8.240 nan 0.000 0.542 186 P HA -0.225 nan 4.420 nan 0.000 0.216 186 P C 1.748 179.235 177.300 0.312 0.000 1.167 186 P CA 1.348 64.582 63.100 0.223 0.000 0.933 186 P CB 0.088 31.881 31.700 0.155 0.000 0.793 187 E N -0.216 120.107 120.200 0.205 0.000 2.012 187 E HA -0.241 4.143 4.350 0.057 0.000 0.197 187 E C 2.071 178.803 176.600 0.219 0.000 1.007 187 E CA 1.302 57.802 56.400 0.167 0.000 0.816 187 E CB -1.177 28.583 29.700 0.100 0.000 0.762 187 E HN 0.429 nan 8.360 nan 0.000 0.451 188 Q N -0.142 119.791 119.800 0.222 0.000 2.231 188 Q HA -0.235 4.140 4.340 0.057 0.000 0.217 188 Q C 1.915 178.225 176.000 0.516 0.000 1.013 188 Q CA 2.086 58.087 55.803 0.330 0.000 0.917 188 Q CB -0.426 28.477 28.738 0.275 0.000 0.968 188 Q HN 0.514 nan 8.270 nan 0.000 0.414 189 W N 1.334 122.788 121.300 0.257 0.000 2.394 189 W HA -0.149 4.545 4.660 0.057 0.000 0.320 189 W C 1.934 178.609 176.519 0.259 0.000 1.148 189 W CA 1.102 58.635 57.345 0.314 0.000 1.272 189 W CB -0.522 29.075 29.460 0.228 0.000 1.210 189 W HN -0.041 nan 8.180 nan 0.000 0.455 190 K N 0.738 121.091 120.400 -0.079 0.000 2.442 190 K HA -0.193 4.161 4.320 0.057 0.000 0.200 190 K C 2.281 178.791 176.600 -0.150 0.000 1.045 190 K CA 1.554 57.683 56.287 -0.264 0.000 0.937 190 K CB -0.204 32.300 32.500 0.006 0.000 0.757 190 K HN 0.062 nan 8.250 nan 0.000 0.474 191 S N -0.646 115.029 115.700 -0.040 0.000 2.439 191 S HA -0.036 4.469 4.470 0.057 0.000 0.224 191 S C 0.462 175.021 174.600 -0.069 0.000 1.029 191 S CA -0.018 58.157 58.200 -0.042 0.000 0.946 191 S CB -0.043 63.147 63.200 -0.015 0.000 0.797 191 S HN 0.338 nan 8.310 nan 0.000 0.504 192 H N 1.326 120.324 119.070 -0.121 0.000 2.511 192 H HA 0.353 4.943 4.556 0.057 0.000 0.346 192 H C 1.208 176.330 175.328 -0.343 0.000 1.128 192 H CA -0.174 55.766 56.048 -0.181 0.000 1.342 192 H CB 1.291 31.005 29.762 -0.080 0.000 1.470 192 H HN 0.066 nan 8.280 nan 0.000 0.546 193 R N 1.882 122.332 120.500 -0.084 0.000 2.061 193 R HA -0.059 4.316 4.340 0.057 0.000 0.230 193 R C -0.290 175.833 176.300 -0.295 0.000 1.140 193 R CA 1.268 57.263 56.100 -0.174 0.000 0.940 193 R CB -0.211 30.031 30.300 -0.095 0.000 0.839 193 R HN 0.723 nan 8.270 nan 0.000 0.429 194 S N -2.399 113.048 115.700 -0.421 0.000 2.558 194 S HA 0.471 4.975 4.470 0.057 0.000 0.277 194 S C -1.430 172.846 174.600 -0.540 0.000 1.143 194 S CA -1.012 56.959 58.200 -0.382 0.000 0.865 194 S CB 1.076 64.176 63.200 -0.168 0.000 1.102 194 S HN 0.134 nan 8.310 nan 0.000 0.454 195 Y N 0.965 121.338 120.300 0.121 0.000 2.462 195 Y HA 0.736 5.320 4.550 0.057 0.000 0.346 195 Y C 0.339 176.263 175.900 0.040 0.000 0.976 195 Y CA -0.660 57.546 58.100 0.177 0.000 1.044 195 Y CB 2.431 41.137 38.460 0.410 0.000 1.230 195 Y HN 0.914 nan 8.280 nan 0.000 0.455 196 S N 1.189 116.984 115.700 0.158 0.000 2.502 196 S HA 0.554 5.059 4.470 0.057 0.000 0.304 196 S C -1.299 173.098 174.600 -0.338 0.000 1.097 196 S CA -0.644 57.520 58.200 -0.061 0.000 1.045 196 S CB 1.360 64.561 63.200 0.000 0.000 1.019 196 S HN 0.791 nan 8.310 nan 0.000 0.481 197 c N 5.681 123.998 118.600 -0.473 0.000 2.301 197 c HA 0.562 5.167 4.570 0.057 0.000 0.313 197 c C -0.330 173.588 174.090 -0.287 0.000 1.121 197 c CA -0.358 55.593 56.329 -0.629 0.000 1.507 197 c CB -0.482 41.587 42.510 -0.736 0.000 1.975 197 c HN 0.945 nan 8.230 nan 0.000 0.425 198 Q N 4.489 124.185 119.800 -0.173 0.000 2.348 198 Q HA 0.618 4.992 4.340 0.057 0.000 0.265 198 Q C -0.330 175.658 176.000 -0.019 0.000 0.998 198 Q CA -0.534 55.226 55.803 -0.072 0.000 0.831 198 Q CB 1.515 30.237 28.738 -0.026 0.000 1.251 198 Q HN 0.568 nan 8.270 nan 0.000 0.456 199 V N 1.167 121.075 119.914 -0.011 0.000 2.904 199 V HA 0.737 4.891 4.120 0.057 0.000 0.305 199 V C -0.556 175.592 176.094 0.089 0.000 1.067 199 V CA 0.084 62.421 62.300 0.063 0.000 1.044 199 V CB 1.645 33.495 31.823 0.045 0.000 1.050 199 V HN 0.897 nan 8.190 nan 0.000 0.475 200 T N 2.867 117.513 114.554 0.154 0.000 2.903 200 T HA 0.671 5.055 4.350 0.057 0.000 0.299 200 T C -0.892 173.979 174.700 0.284 0.000 1.093 200 T CA -0.207 61.987 62.100 0.157 0.000 1.002 200 T CB 1.773 70.703 68.868 0.104 0.000 1.127 200 T HN 0.973 nan 8.240 nan 0.000 0.488 201 H N 0.381 119.489 119.070 0.062 0.000 4.003 201 H HA 0.515 5.106 4.556 0.058 0.000 0.368 201 H C 0.735 176.092 175.328 0.050 0.000 1.587 201 H CA -0.529 55.560 56.048 0.068 0.000 1.281 201 H CB 0.654 30.467 29.762 0.085 0.000 1.104 201 H HN 0.658 nan 8.280 nan 0.000 0.776 202 E N -1.221 119.077 120.200 0.163 0.000 2.280 202 E HA 0.209 4.593 4.350 0.057 0.000 0.197 202 E C 1.462 178.111 176.600 0.082 0.000 0.913 202 E CA 0.618 57.068 56.400 0.083 0.000 0.995 202 E CB -0.153 29.578 29.700 0.052 0.000 0.991 202 E HN 0.509 nan 8.360 nan 0.000 0.484 203 G N -0.031 108.826 108.800 0.095 0.000 3.448 203 G HA2 0.289 4.284 3.960 0.057 0.000 0.261 203 G HA3 0.289 4.284 3.960 0.057 0.000 0.261 203 G C 0.080 175.032 174.900 0.086 0.000 1.173 203 G CA -0.090 45.055 45.100 0.076 0.000 0.835 203 G HN 0.098 nan 8.290 nan 0.000 0.534 204 S N -1.410 114.363 115.700 0.122 0.000 2.697 204 S HA 0.892 5.397 4.470 0.057 0.000 0.289 204 S C -0.631 174.026 174.600 0.095 0.000 1.149 204 S CA -0.334 57.927 58.200 0.101 0.000 0.850 204 S CB 2.412 65.647 63.200 0.059 0.000 1.151 204 S HN 0.260 nan 8.310 nan 0.000 0.491 205 T N 0.161 114.746 114.554 0.052 0.000 2.891 205 T HA 0.422 4.807 4.350 0.057 0.000 0.317 205 T C -2.333 172.364 174.700 -0.005 0.000 1.838 205 T CA 0.135 62.256 62.100 0.035 0.000 1.018 205 T CB 0.223 69.109 68.868 0.031 0.000 1.941 205 T HN 1.753 nan 8.240 nan 0.000 0.534 206 V N 1.584 121.488 119.914 -0.016 0.000 2.827 206 V HA 0.762 4.917 4.120 0.057 0.000 0.250 206 V C -2.210 173.856 176.094 -0.048 0.000 1.755 206 V CA -0.344 61.932 62.300 -0.041 0.000 0.888 206 V CB 1.834 33.619 31.823 -0.063 0.000 1.303 206 V HN 1.161 nan 8.190 nan 0.000 0.470 207 E N 4.447 124.613 120.200 -0.056 0.000 2.312 207 E HA 0.869 5.253 4.350 0.057 0.000 0.267 207 E C -1.202 175.348 176.600 -0.084 0.000 0.894 207 E CA -0.584 55.776 56.400 -0.065 0.000 0.773 207 E CB 2.398 32.073 29.700 -0.042 0.000 1.241 207 E HN 0.931 nan 8.360 nan 0.000 0.432 208 K N 0.848 121.186 120.400 -0.105 0.000 2.569 208 K HA 0.523 4.878 4.320 0.057 0.000 0.259 208 K C -1.752 174.786 176.600 -0.103 0.000 0.932 208 K CA -0.502 55.719 56.287 -0.109 0.000 0.833 208 K CB 1.842 34.259 32.500 -0.138 0.000 1.340 208 K HN 0.538 nan 8.250 nan 0.000 0.429 209 T N 1.991 116.507 114.554 -0.063 0.000 2.841 209 T HA 0.513 4.897 4.350 0.057 0.000 0.285 209 T C -1.087 173.623 174.700 0.017 0.000 0.991 209 T CA -0.735 61.353 62.100 -0.020 0.000 0.966 209 T CB 1.268 70.122 68.868 -0.023 0.000 0.962 209 T HN 0.242 nan 8.240 nan 0.000 0.438 210 V N 0.906 120.883 119.914 0.104 0.000 2.604 210 V HA 0.986 5.140 4.120 0.057 0.000 0.305 210 V C -0.143 176.102 176.094 0.251 0.000 1.043 210 V CA -1.141 61.280 62.300 0.202 0.000 0.888 210 V CB 1.391 33.409 31.823 0.325 0.000 0.995 210 V HN 1.111 nan 8.190 nan 0.000 0.429 211 A N 4.946 127.867 122.820 0.169 0.000 2.413 211 A HA 1.032 5.387 4.320 0.057 0.000 0.307 211 A C -2.787 174.709 177.584 -0.147 0.000 1.087 211 A CA -1.762 50.240 52.037 -0.059 0.000 0.750 211 A CB 1.785 20.738 19.000 -0.079 0.000 1.296 211 A HN 0.692 nan 8.150 nan 0.000 0.423 212 P HA 0.609 nan 4.420 nan 0.000 0.274 212 P C 0.005 177.179 177.300 -0.209 0.000 1.256 212 P CA 0.192 62.917 63.100 -0.624 0.000 0.795 212 P CB 1.570 32.604 31.700 -1.110 0.000 1.038 213 T N -1.327 113.169 114.554 -0.096 0.000 2.652 213 T HA 0.143 4.528 4.350 0.057 0.000 0.220 213 T C -1.852 172.887 174.700 0.065 0.000 2.326 213 T CA -0.506 61.591 62.100 -0.005 0.000 0.968 213 T CB -0.322 68.554 68.868 0.013 0.000 2.427 213 T HN 0.469 nan 8.240 nan 0.000 0.334 214 E N -0.117 120.118 120.200 0.058 0.000 2.339 214 E HA 0.674 5.058 4.350 0.057 0.000 0.262 214 E C -0.456 176.183 176.600 0.065 0.000 0.934 214 E CA -0.425 56.012 56.400 0.063 0.000 0.802 214 E CB 1.165 30.888 29.700 0.037 0.000 1.275 214 E HN 0.751 nan 8.360 nan 0.000 0.427 215 C N 0.055 119.391 119.300 0.059 0.000 2.345 215 C HA 0.430 4.925 4.460 0.057 0.000 0.369 215 C C 1.561 176.574 174.990 0.038 0.000 1.273 215 C CA -0.102 58.947 59.018 0.052 0.000 2.310 215 C CB 1.118 28.890 27.740 0.054 0.000 2.219 215 C HN 0.819 nan 8.230 nan 0.000 0.587 216 S N 0.000 115.721 115.700 0.034 0.000 2.498 216 S HA 0.000 4.504 4.470 0.057 0.000 0.327 216 S CA 0.000 58.216 58.200 0.027 0.000 1.107 216 S CB 0.000 63.215 63.200 0.025 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517