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 2o2g_1_A DATA FIRST_RESID 7 DATA SEQUENCE HQPQEYAVSV SVGEVKLKGN LVIPNGATGI VLFAHGSGSS RYSPRNRYVA DATA SEQUENCE EVLQQAGLAT LLIDLLTQEE EEIDLRTRHL RFDIGLLASR LVGATDWLTH DATA SEQUENCE NPDTQHLKVG YFGASTGGGA ALVAAAERPE TVQAVVSRGG RPDLAPSALP DATA SEQUENCE HVKAPTLLIV GGYDLPVIAX NEDALEQLQT SKRLVIIPRA SHLFEEPGAL DATA SEQUENCE TAVAQLASEW FXHYLR 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.337 175.328 0.015 0.000 0.993 7 H CA 0.000 56.056 56.048 0.014 0.000 1.023 7 H CB 0.000 nan 29.762 nan 0.000 1.292 8 Q N 2.653 122.460 119.800 0.012 0.000 2.373 8 Q HA 0.579 4.920 4.340 0.003 0.000 0.255 8 Q C -2.080 173.931 176.000 0.018 0.000 0.980 8 Q CA -0.933 54.877 55.803 0.011 0.000 0.882 8 Q CB -0.870 27.870 28.738 0.005 0.000 1.249 8 Q HN 0.938 nan 8.270 nan 0.000 0.438 9 P HA 0.148 nan 4.420 nan 0.000 0.271 9 P C -0.939 176.383 177.300 0.036 0.000 1.218 9 P CA -0.135 62.991 63.100 0.043 0.000 0.780 9 P CB 0.726 32.451 31.700 0.043 0.000 0.901 10 Q N 0.465 120.305 119.800 0.067 0.000 2.227 10 Q HA 0.319 4.660 4.340 0.003 0.000 0.245 10 Q C -0.089 175.914 176.000 0.004 0.000 0.926 10 Q CA -0.448 55.350 55.803 -0.008 0.000 0.895 10 Q CB 1.355 30.063 28.738 -0.050 0.000 1.230 10 Q HN 0.444 nan 8.270 nan 0.000 0.450 11 E N 1.505 121.633 120.200 -0.120 0.000 2.134 11 E HA 0.219 4.570 4.350 0.003 0.000 0.278 11 E C -1.523 174.960 176.600 -0.196 0.000 0.959 11 E CA -0.433 55.930 56.400 -0.062 0.000 0.783 11 E CB 0.709 30.372 29.700 -0.062 0.000 1.095 11 E HN 0.450 nan 8.360 nan 0.000 0.399 12 Y N 1.325 121.631 120.300 0.010 0.000 2.331 12 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 12 Y C 0.289 176.195 175.900 0.011 0.000 0.992 12 Y CA -0.830 57.284 58.100 0.024 0.000 1.121 12 Y CB 1.962 40.451 38.460 0.050 0.000 1.184 12 Y HN 0.549 nan 8.280 nan 0.000 0.469 13 A N 4.227 127.114 122.820 0.112 0.000 2.437 13 A HA 0.547 4.868 4.320 0.003 0.000 0.303 13 A C -0.233 177.405 177.584 0.091 0.000 1.324 13 A CA -0.457 51.616 52.037 0.060 0.000 0.983 13 A CB -0.878 18.141 19.000 0.031 0.000 1.142 13 A HN 0.644 nan 8.150 nan 0.000 0.541 14 V N 0.757 120.705 119.914 0.056 0.000 2.850 14 V HA 0.832 4.954 4.120 0.003 0.000 0.315 14 V C 0.214 176.262 176.094 -0.075 0.000 1.064 14 V CA -0.564 61.764 62.300 0.046 0.000 0.979 14 V CB 1.817 33.696 31.823 0.093 0.000 1.039 14 V HN 0.679 nan 8.190 nan 0.000 0.452 15 S N 2.103 117.763 115.700 -0.067 0.000 2.498 15 S HA 0.592 5.063 4.470 0.003 0.000 0.324 15 S C -0.638 173.772 174.600 -0.317 0.000 1.071 15 S CA -0.484 57.635 58.200 -0.134 0.000 1.113 15 S CB 0.688 63.869 63.200 -0.031 0.000 0.976 15 S HN 0.829 nan 8.310 nan 0.000 0.462 16 V N 5.508 125.079 119.914 -0.572 0.000 2.334 16 V HA 0.324 4.446 4.120 0.003 0.000 0.267 16 V C 0.365 176.183 176.094 -0.461 0.000 1.040 16 V CA -0.465 61.219 62.300 -1.028 0.000 0.866 16 V CB 0.993 32.220 31.823 -0.993 0.000 1.019 16 V HN 0.870 nan 8.190 nan 0.000 0.468 17 S N 4.243 119.791 115.700 -0.253 0.000 2.499 17 S HA 0.467 4.938 4.470 0.003 0.000 0.275 17 S C -0.070 174.542 174.600 0.021 0.000 1.257 17 S CA -0.368 57.819 58.200 -0.022 0.000 1.050 17 S CB 1.185 64.449 63.200 0.107 0.000 0.937 17 S HN 0.494 nan 8.310 nan 0.000 0.490 18 V N 3.849 123.764 119.914 0.001 0.000 2.380 18 V HA 0.562 4.683 4.120 0.003 0.000 0.272 18 V C 0.891 176.996 176.094 0.019 0.000 1.011 18 V CA 0.135 62.447 62.300 0.020 0.000 0.826 18 V CB 0.179 31.997 31.823 -0.009 0.000 1.040 18 V HN 1.179 nan 8.190 nan 0.000 0.441 19 G N 4.426 113.246 108.800 0.034 0.000 2.596 19 G HA2 -0.318 3.644 3.960 0.003 0.000 0.304 19 G HA3 -0.318 3.644 3.960 0.003 0.000 0.304 19 G C 1.030 175.941 174.900 0.018 0.000 1.189 19 G CA 0.733 45.848 45.100 0.024 0.000 0.986 19 G HN 0.841 nan 8.290 nan 0.000 0.548 20 E N 1.159 121.366 120.200 0.012 0.000 2.358 20 E HA 0.109 4.460 4.350 0.003 0.000 0.195 20 E C 1.573 178.176 176.600 0.004 0.000 1.010 20 E CA 1.407 57.812 56.400 0.009 0.000 0.856 20 E CB -0.571 29.134 29.700 0.009 0.000 0.795 20 E HN 1.590 nan 8.360 nan 0.000 0.504 21 V N -1.400 118.513 119.914 -0.002 0.000 2.834 21 V HA 0.636 4.757 4.120 0.003 0.000 0.313 21 V C -0.446 175.633 176.094 -0.026 0.000 1.060 21 V CA -1.068 61.224 62.300 -0.013 0.000 0.989 21 V CB 1.783 33.595 31.823 -0.019 0.000 1.041 21 V HN -0.065 nan 8.190 nan 0.000 0.459 22 K N 4.144 124.523 120.400 -0.036 0.000 2.323 22 K HA 0.753 5.075 4.320 0.003 0.000 0.259 22 K C -0.798 175.756 176.600 -0.077 0.000 0.947 22 K CA -0.427 55.824 56.287 -0.061 0.000 0.819 22 K CB 1.480 33.957 32.500 -0.040 0.000 1.109 22 K HN 0.767 nan 8.250 nan 0.000 0.429 23 L N 2.272 123.420 121.223 -0.126 0.000 2.341 23 L HA 0.522 4.863 4.340 0.003 0.000 0.278 23 L C 0.148 176.926 176.870 -0.153 0.000 1.005 23 L CA -1.012 53.755 54.840 -0.122 0.000 0.818 23 L CB 1.843 43.821 42.059 -0.135 0.000 1.259 23 L HN 0.452 nan 8.230 nan 0.000 0.418 24 K N 1.612 121.947 120.400 -0.108 0.000 2.270 24 K HA 0.586 4.908 4.320 0.003 0.000 0.276 24 K C 0.105 176.619 176.600 -0.143 0.000 1.023 24 K CA -0.257 55.963 56.287 -0.111 0.000 0.955 24 K CB 1.455 33.914 32.500 -0.068 0.000 0.975 24 K HN 0.807 nan 8.250 nan 0.000 0.471 25 G N 1.131 109.839 108.800 -0.154 0.000 2.672 25 G HA2 0.212 4.174 3.960 0.003 0.000 0.292 25 G HA3 0.212 4.174 3.960 0.003 0.000 0.292 25 G C -1.548 173.284 174.900 -0.114 0.000 1.375 25 G CA -0.514 44.495 45.100 -0.152 0.000 0.890 25 G HN 0.524 nan 8.290 nan 0.000 0.476 26 N N 0.507 119.143 118.700 -0.108 0.000 2.524 26 N HA 0.371 5.113 4.740 0.003 0.000 0.261 26 N C -1.635 173.869 175.510 -0.009 0.000 0.998 26 N CA -0.532 52.473 53.050 -0.076 0.000 0.915 26 N CB 1.668 40.055 38.487 -0.166 0.000 1.187 26 N HN 0.368 nan 8.380 nan 0.000 0.507 27 L N 4.274 125.547 121.223 0.083 0.000 2.296 27 L HA 0.609 4.951 4.340 0.003 0.000 0.286 27 L C -1.251 175.717 176.870 0.163 0.000 1.023 27 L CA -0.548 54.370 54.840 0.129 0.000 0.812 27 L CB 1.482 43.651 42.059 0.185 0.000 1.223 27 L HN 0.240 nan 8.230 nan 0.000 0.421 28 V N 6.754 126.732 119.914 0.107 0.000 2.588 28 V HA 0.506 4.628 4.120 0.003 0.000 0.304 28 V C -0.282 175.862 176.094 0.083 0.000 1.042 28 V CA -0.390 61.977 62.300 0.112 0.000 0.877 28 V CB 1.849 33.703 31.823 0.051 0.000 0.996 28 V HN 0.598 nan 8.190 nan 0.000 0.425 29 I N 6.316 126.941 120.570 0.092 0.000 2.521 29 I HA 0.361 4.532 4.170 0.003 0.000 0.277 29 I C -2.464 173.691 176.117 0.063 0.000 1.054 29 I CA -1.632 59.704 61.300 0.060 0.000 1.117 29 I CB 2.012 40.039 38.000 0.045 0.000 1.217 29 I HN 0.446 nan 8.210 nan 0.000 0.469 30 P HA 0.040 nan 4.420 nan 0.000 0.270 30 P C -0.301 177.027 177.300 0.046 0.000 1.223 30 P CA -0.329 62.798 63.100 0.045 0.000 0.785 30 P CB 0.469 32.189 31.700 0.032 0.000 0.923 31 N N 1.120 119.843 118.700 0.039 0.000 2.412 31 N HA 0.161 4.903 4.740 0.003 0.000 0.254 31 N C 1.307 176.835 175.510 0.031 0.000 1.232 31 N CA 1.789 54.859 53.050 0.033 0.000 0.880 31 N CB -0.424 38.077 38.487 0.024 0.000 1.076 31 N HN 0.703 nan 8.380 nan 0.000 0.458 32 G N 1.094 109.913 108.800 0.031 0.000 2.155 32 G HA2 -0.205 3.757 3.960 0.003 0.000 0.257 32 G HA3 -0.205 3.757 3.960 0.003 0.000 0.257 32 G C 0.249 175.177 174.900 0.048 0.000 0.983 32 G CA 0.477 45.595 45.100 0.030 0.000 0.676 32 G HN 0.971 nan 8.290 nan 0.000 0.528 33 A N -0.160 122.700 122.820 0.066 0.000 2.462 33 A HA 0.686 5.007 4.320 0.003 0.000 0.243 33 A C 1.500 179.131 177.584 0.078 0.000 1.076 33 A CA 1.508 53.580 52.037 0.057 0.000 0.773 33 A CB 0.419 19.443 19.000 0.041 0.000 1.010 33 A HN 1.539 nan 8.150 nan 0.000 0.493 34 T N -0.391 114.184 114.554 0.034 0.000 2.955 34 T HA 0.431 4.782 4.350 0.003 0.000 0.251 34 T C 0.747 175.423 174.700 -0.039 0.000 1.002 34 T CA 0.594 62.707 62.100 0.022 0.000 0.970 34 T CB 0.012 68.891 68.868 0.018 0.000 1.091 34 T HN 1.206 nan 8.240 nan 0.000 0.495 35 G N 0.689 109.465 108.800 -0.040 0.000 2.481 35 G HA2 0.735 4.697 3.960 0.003 0.000 0.315 35 G HA3 0.735 4.697 3.960 0.003 0.000 0.315 35 G C -1.751 173.099 174.900 -0.083 0.000 1.231 35 G CA -0.937 44.127 45.100 -0.060 0.000 0.968 35 G HN 0.476 nan 8.290 nan 0.000 0.482 36 I N 1.015 121.522 120.570 -0.104 0.000 2.582 36 I HA 0.517 4.689 4.170 0.003 0.000 0.292 36 I C -1.015 175.018 176.117 -0.140 0.000 1.066 36 I CA -0.963 60.281 61.300 -0.093 0.000 1.053 36 I CB 2.269 40.231 38.000 -0.064 0.000 1.241 36 I HN 0.234 nan 8.210 nan 0.000 0.421 37 V N 7.803 127.617 119.914 -0.167 0.000 2.347 37 V HA 0.305 4.427 4.120 0.003 0.000 0.280 37 V C -0.233 175.852 176.094 -0.016 0.000 1.021 37 V CA -0.603 61.519 62.300 -0.298 0.000 0.847 37 V CB 1.269 32.732 31.823 -0.600 0.000 0.990 37 V HN 0.476 nan 8.190 nan 0.000 0.444 38 L N 6.286 127.542 121.223 0.055 0.000 2.276 38 L HA 0.569 4.911 4.340 0.003 0.000 0.286 38 L C -0.726 176.222 176.870 0.129 0.000 1.061 38 L CA 0.288 55.235 54.840 0.178 0.000 0.807 38 L CB 0.529 42.720 42.059 0.220 0.000 1.177 38 L HN 0.419 nan 8.230 nan 0.000 0.429 39 F N 4.460 124.453 119.950 0.071 0.000 2.410 39 F HA 0.598 5.126 4.527 0.002 0.000 0.349 39 F C 0.671 176.494 175.800 0.038 0.000 1.117 39 F CA -0.387 57.689 58.000 0.128 0.000 1.104 39 F CB 1.308 40.380 39.000 0.120 0.000 1.122 39 F HN 0.615 nan 8.300 nan 0.000 0.483 40 A N 3.671 126.571 122.820 0.134 0.000 2.253 40 A HA 0.494 4.815 4.320 0.003 0.000 0.316 40 A C -0.506 177.107 177.584 0.048 0.000 1.327 40 A CA -0.669 51.337 52.037 -0.052 0.000 0.917 40 A CB -0.659 18.250 19.000 -0.151 0.000 1.162 40 A HN 0.859 nan 8.150 nan 0.000 0.535 41 H N 1.129 120.278 119.070 0.130 0.000 2.603 41 H HA 0.630 5.187 4.556 0.002 0.000 0.370 41 H C 0.729 176.119 175.328 0.104 0.000 1.225 41 H CA -0.166 55.966 56.048 0.141 0.000 1.410 41 H CB 0.342 30.163 29.762 0.099 0.000 1.495 41 H HN 0.552 nan 8.280 nan 0.000 0.602 42 G N -0.097 108.901 108.800 0.330 0.000 2.616 42 G HA2 0.280 4.242 3.960 0.003 0.000 0.268 42 G HA3 0.280 4.242 3.960 0.003 0.000 0.268 42 G C -0.571 174.506 174.900 0.295 0.000 1.213 42 G CA -0.701 44.552 45.100 0.255 0.000 0.926 42 G HN 0.719 nan 8.290 nan 0.000 0.523 43 S N -0.645 115.183 115.700 0.213 0.000 2.516 43 S HA 0.407 4.878 4.470 0.003 0.000 0.282 43 S C 1.375 176.024 174.600 0.083 0.000 1.286 43 S CA 0.821 59.093 58.200 0.119 0.000 1.066 43 S CB 0.793 64.089 63.200 0.159 0.000 0.884 43 S HN 1.920 nan 8.310 nan 0.000 0.491 44 G N 2.241 111.044 108.800 0.005 0.000 2.176 44 G HA2 -0.263 3.698 3.960 0.003 0.000 0.253 44 G HA3 -0.263 3.698 3.960 0.003 0.000 0.253 44 G C 0.358 175.242 174.900 -0.027 0.000 0.979 44 G CA 0.384 45.473 45.100 -0.018 0.000 0.641 44 G HN 0.744 nan 8.290 nan 0.000 0.530 45 S N -0.789 114.891 115.700 -0.034 0.000 2.647 45 S HA 0.907 5.378 4.470 0.003 0.000 0.284 45 S C 0.615 174.888 174.600 -0.545 0.000 1.134 45 S CA 0.928 59.042 58.200 -0.144 0.000 1.027 45 S CB 1.388 64.595 63.200 0.012 0.000 1.180 45 S HN 1.808 nan 8.310 nan 0.000 0.521 46 S N -0.345 115.057 115.700 -0.497 0.000 2.752 46 S HA 0.379 4.851 4.470 0.003 0.000 0.284 46 S C 0.428 174.878 174.600 -0.250 0.000 1.189 46 S CA -0.760 57.139 58.200 -0.502 0.000 0.835 46 S CB 0.786 63.903 63.200 -0.138 0.000 1.192 46 S HN 0.853 nan 8.310 nan 0.000 0.506 47 R N -0.544 119.847 120.500 -0.182 0.000 2.285 47 R HA 0.014 4.355 4.340 0.003 0.000 0.213 47 R C 0.463 176.582 176.300 -0.301 0.000 1.068 47 R CA 1.178 57.153 56.100 -0.209 0.000 1.004 47 R CB -0.750 29.381 30.300 -0.282 0.000 0.873 47 R HN 0.667 nan 8.270 nan 0.000 0.467 48 Y N 1.639 121.890 120.300 -0.082 0.000 2.490 48 Y HA 0.121 4.673 4.550 0.002 0.000 0.281 48 Y C 0.963 176.832 175.900 -0.052 0.000 1.174 48 Y CA 0.010 58.070 58.100 -0.066 0.000 1.295 48 Y CB 0.111 38.536 38.460 -0.058 0.000 1.062 48 Y HN 0.033 nan 8.280 nan 0.000 0.522 49 S N 2.586 118.326 115.700 0.067 0.000 2.784 49 S HA -0.078 4.393 4.470 0.003 0.000 0.322 49 S C -1.355 173.284 174.600 0.066 0.000 1.234 49 S CA -0.961 57.279 58.200 0.068 0.000 1.064 49 S CB 0.650 63.900 63.200 0.083 0.000 0.787 49 S HN 0.136 nan 8.310 nan 0.000 0.506 50 P HA -0.051 nan 4.420 nan 0.000 0.221 50 P C 1.240 178.600 177.300 0.100 0.000 1.150 50 P CA 0.998 64.144 63.100 0.077 0.000 0.800 50 P CB 0.098 31.835 31.700 0.062 0.000 0.787 51 R N -0.417 120.150 120.500 0.112 0.000 2.066 51 R HA -0.037 4.304 4.340 0.003 0.000 0.232 51 R C 2.024 178.415 176.300 0.150 0.000 1.131 51 R CA 1.315 57.507 56.100 0.154 0.000 0.955 51 R CB -0.655 29.751 30.300 0.177 0.000 0.851 51 R HN 0.199 nan 8.270 nan 0.000 0.432 52 N N 0.579 119.340 118.700 0.102 0.000 2.270 52 N HA -0.092 4.649 4.740 0.003 0.000 0.181 52 N C 1.670 177.020 175.510 -0.267 0.000 1.016 52 N CA 0.997 54.031 53.050 -0.027 0.000 0.870 52 N CB -0.144 38.358 38.487 0.025 0.000 0.979 52 N HN 0.203 nan 8.380 nan 0.000 0.431 53 R N -0.263 120.149 120.500 -0.145 0.000 2.075 53 R HA -0.114 4.227 4.340 0.003 0.000 0.232 53 R C 1.989 178.237 176.300 -0.086 0.000 1.126 53 R CA 0.942 56.950 56.100 -0.154 0.000 0.963 53 R CB -0.455 29.813 30.300 -0.053 0.000 0.858 53 R HN 0.285 nan 8.270 nan 0.000 0.435 54 Y N 1.465 121.717 120.300 -0.080 0.000 2.097 54 Y HA -0.267 4.285 4.550 0.004 0.000 0.282 54 Y C 2.126 177.992 175.900 -0.057 0.000 1.152 54 Y CA 1.521 59.593 58.100 -0.047 0.000 1.136 54 Y CB -0.472 37.980 38.460 -0.013 0.000 0.975 54 Y HN -0.247 nan 8.280 nan 0.000 0.498 55 V N 0.712 120.545 119.914 -0.135 0.000 2.332 55 V HA -0.364 3.757 4.120 0.003 0.000 0.248 55 V C 2.713 178.692 176.094 -0.191 0.000 1.055 55 V CA 1.910 64.081 62.300 -0.214 0.000 1.038 55 V CB -1.728 29.968 31.823 -0.211 0.000 0.651 55 V HN 0.601 nan 8.190 nan 0.000 0.450 56 A N -0.291 122.398 122.820 -0.218 0.000 1.902 56 A HA -0.267 4.055 4.320 0.003 0.000 0.217 56 A C 2.161 179.655 177.584 -0.150 0.000 1.181 56 A CA 1.999 53.921 52.037 -0.192 0.000 0.623 56 A CB -0.503 18.220 19.000 -0.463 0.000 0.818 56 A HN 0.630 nan 8.150 nan 0.000 0.443 57 E N -0.497 119.582 120.200 -0.201 0.000 2.150 57 E HA -0.094 4.258 4.350 0.003 0.000 0.193 57 E C 1.893 178.383 176.600 -0.184 0.000 0.985 57 E CA 1.114 57.413 56.400 -0.169 0.000 0.814 57 E CB -0.178 29.427 29.700 -0.158 0.000 0.752 57 E HN 0.429 nan 8.360 nan 0.000 0.466 58 V N 1.139 120.886 119.914 -0.279 0.000 2.379 58 V HA -0.221 3.901 4.120 0.003 0.000 0.245 58 V C 2.198 178.243 176.094 -0.081 0.000 1.044 58 V CA 1.313 63.483 62.300 -0.217 0.000 1.036 58 V CB -0.390 31.251 31.823 -0.305 0.000 0.664 58 V HN 0.262 nan 8.190 nan 0.000 0.453 59 L N -0.483 120.715 121.223 -0.042 0.000 2.017 59 L HA -0.251 4.091 4.340 0.003 0.000 0.208 59 L C 2.692 179.571 176.870 0.014 0.000 1.073 59 L CA 1.739 56.597 54.840 0.031 0.000 0.745 59 L CB -0.768 41.335 42.059 0.074 0.000 0.894 59 L HN 0.337 nan 8.230 nan 0.000 0.432 60 Q N -0.177 119.617 119.800 -0.010 0.000 2.112 60 Q HA -0.289 4.053 4.340 0.003 0.000 0.206 60 Q C 2.278 178.275 176.000 -0.004 0.000 0.987 60 Q CA 1.744 57.543 55.803 -0.006 0.000 0.858 60 Q CB -0.199 28.527 28.738 -0.020 0.000 0.905 60 Q HN 0.535 nan 8.270 nan 0.000 0.420 61 Q N -0.420 119.369 119.800 -0.018 0.000 2.226 61 Q HA -0.112 4.230 4.340 0.003 0.000 0.204 61 Q C 1.769 177.771 176.000 0.004 0.000 0.975 61 Q CA 1.168 56.964 55.803 -0.011 0.000 0.866 61 Q CB -0.056 28.667 28.738 -0.026 0.000 0.915 61 Q HN 0.380 nan 8.270 nan 0.000 0.440 62 A N -0.458 122.369 122.820 0.012 0.000 2.208 62 A HA 0.282 4.603 4.320 0.003 0.000 0.209 62 A C 1.412 179.014 177.584 0.029 0.000 1.161 62 A CA 0.844 52.897 52.037 0.026 0.000 0.782 62 A CB -0.009 19.017 19.000 0.045 0.000 0.816 62 A HN 0.439 nan 8.150 nan 0.000 0.477 63 G N -1.550 107.264 108.800 0.024 0.000 2.138 63 G HA2 -0.150 3.812 3.960 0.003 0.000 0.193 63 G HA3 -0.150 3.812 3.960 0.003 0.000 0.193 63 G C -0.086 174.829 174.900 0.026 0.000 0.998 63 G CA 0.028 45.142 45.100 0.024 0.000 0.668 63 G HN 0.362 nan 8.290 nan 0.000 0.516 64 L N 1.036 122.274 121.223 0.026 0.000 2.312 64 L HA 0.747 5.088 4.340 0.003 0.000 0.281 64 L C 1.110 177.985 176.870 0.009 0.000 1.070 64 L CA -0.381 54.468 54.840 0.015 0.000 0.805 64 L CB 1.563 43.632 42.059 0.018 0.000 1.174 64 L HN 0.328 nan 8.230 nan 0.000 0.434 65 A N 1.943 124.761 122.820 -0.004 0.000 2.366 65 A HA 0.618 4.939 4.320 0.003 0.000 0.249 65 A C 0.091 177.685 177.584 0.016 0.000 1.084 65 A CA -0.072 51.968 52.037 0.006 0.000 0.794 65 A CB 0.395 19.387 19.000 -0.012 0.000 1.034 65 A HN 0.721 nan 8.150 nan 0.000 0.491 66 T N -1.164 113.418 114.554 0.047 0.000 2.916 66 T HA 0.557 4.908 4.350 0.003 0.000 0.305 66 T C -1.132 173.625 174.700 0.095 0.000 1.119 66 T CA -0.555 61.606 62.100 0.102 0.000 1.008 66 T CB 1.249 70.177 68.868 0.100 0.000 1.129 66 T HN 1.120 nan 8.240 nan 0.000 0.480 67 L N 2.877 124.191 121.223 0.153 0.000 2.377 67 L HA 0.617 4.958 4.340 0.003 0.000 0.270 67 L C -1.507 175.435 176.870 0.120 0.000 0.991 67 L CA -0.842 54.066 54.840 0.113 0.000 0.851 67 L CB 1.021 43.161 42.059 0.136 0.000 1.218 67 L HN 0.787 nan 8.230 nan 0.000 0.420 68 L N 6.121 127.324 121.223 -0.033 0.000 2.264 68 L HA 0.533 4.874 4.340 0.003 0.000 0.289 68 L C -0.262 176.567 176.870 -0.067 0.000 1.044 68 L CA 0.002 54.780 54.840 -0.103 0.000 0.807 68 L CB 1.417 43.301 42.059 -0.291 0.000 1.192 68 L HN 0.606 nan 8.230 nan 0.000 0.425 69 I N 1.923 122.498 120.570 0.009 0.000 2.785 69 I HA 0.348 4.520 4.170 0.003 0.000 0.302 69 I C -0.955 175.213 176.117 0.086 0.000 1.069 69 I CA -0.674 60.619 61.300 -0.012 0.000 1.045 69 I CB 2.384 40.364 38.000 -0.034 0.000 1.236 69 I HN 0.466 nan 8.210 nan 0.000 0.429 70 D N 6.706 127.128 120.400 0.037 0.000 2.295 70 D HA 0.245 4.887 4.640 0.003 0.000 0.248 70 D C 0.948 177.321 176.300 0.120 0.000 1.154 70 D CA -0.004 54.075 54.000 0.132 0.000 0.857 70 D CB 1.902 42.713 40.800 0.020 0.000 1.117 70 D HN 0.436 nan 8.370 nan 0.000 0.468 71 L N 1.728 123.076 121.223 0.209 0.000 2.291 71 L HA 0.042 4.384 4.340 0.003 0.000 0.214 71 L C 0.769 177.644 176.870 0.007 0.000 1.120 71 L CA 0.745 55.581 54.840 -0.007 0.000 0.799 71 L CB -0.054 41.893 42.059 -0.187 0.000 0.925 71 L HN 0.187 nan 8.230 nan 0.000 0.446 72 L N -1.014 120.245 121.223 0.060 0.000 2.334 72 L HA 0.348 4.690 4.340 0.003 0.000 0.270 72 L C 0.597 177.467 176.870 -0.001 0.000 1.018 72 L CA -0.759 54.085 54.840 0.007 0.000 0.811 72 L CB 1.668 43.726 42.059 -0.003 0.000 1.271 72 L HN 0.014 nan 8.230 nan 0.000 0.443 73 T N -2.569 111.977 114.554 -0.014 0.000 2.813 73 T HA 0.015 4.366 4.350 0.003 0.000 0.297 73 T C 0.778 175.473 174.700 -0.008 0.000 1.036 73 T CA -0.283 61.808 62.100 -0.014 0.000 1.044 73 T CB 1.202 70.062 68.868 -0.013 0.000 0.993 73 T HN 0.748 nan 8.240 nan 0.000 0.535 74 Q N 0.255 120.052 119.800 -0.006 0.000 2.112 74 Q HA -0.238 4.104 4.340 0.003 0.000 0.206 74 Q C 1.857 177.857 176.000 0.001 0.000 0.987 74 Q CA 2.154 57.956 55.803 -0.001 0.000 0.858 74 Q CB -0.170 28.569 28.738 0.002 0.000 0.905 74 Q HN 0.845 nan 8.270 nan 0.000 0.420 75 E N 0.777 120.978 120.200 0.002 0.000 2.031 75 E HA -0.182 4.169 4.350 0.003 0.000 0.193 75 E C 1.842 178.450 176.600 0.013 0.000 0.994 75 E CA 1.620 58.025 56.400 0.008 0.000 0.800 75 E CB -0.123 29.582 29.700 0.009 0.000 0.752 75 E HN 0.441 nan 8.360 nan 0.000 0.447 76 E N 0.610 120.815 120.200 0.008 0.000 2.085 76 E HA -0.232 4.120 4.350 0.003 0.000 0.194 76 E C 2.041 178.637 176.600 -0.005 0.000 0.994 76 E CA 1.275 57.678 56.400 0.005 0.000 0.801 76 E CB -0.104 29.583 29.700 -0.021 0.000 0.743 76 E HN 0.343 nan 8.360 nan 0.000 0.453 77 E N 0.321 120.515 120.200 -0.011 0.000 2.085 77 E HA -0.188 4.163 4.350 0.003 0.000 0.194 77 E C 2.250 178.846 176.600 -0.007 0.000 0.994 77 E CA 1.280 57.670 56.400 -0.018 0.000 0.801 77 E CB 0.024 29.714 29.700 -0.018 0.000 0.743 77 E HN 0.101 nan 8.360 nan 0.000 0.453 78 E N 0.270 120.471 120.200 0.002 0.000 2.110 78 E HA -0.163 4.189 4.350 0.003 0.000 0.193 78 E C 2.027 178.638 176.600 0.019 0.000 0.988 78 E CA 1.009 57.413 56.400 0.007 0.000 0.804 78 E CB -0.308 29.397 29.700 0.008 0.000 0.745 78 E HN 0.392 nan 8.360 nan 0.000 0.458 79 I N 0.716 121.307 120.570 0.036 0.000 2.333 79 I HA -0.124 4.047 4.170 0.003 0.000 0.246 79 I C 2.509 178.678 176.117 0.086 0.000 1.106 79 I CA 1.591 62.931 61.300 0.065 0.000 1.411 79 I CB -0.261 37.805 38.000 0.109 0.000 1.082 79 I HN 0.177 nan 8.210 nan 0.000 0.420 80 D N 0.971 121.410 120.400 0.064 0.000 2.218 80 D HA -0.210 4.432 4.640 0.003 0.000 0.204 80 D C 2.067 178.368 176.300 0.003 0.000 0.976 80 D CA 0.718 54.733 54.000 0.025 0.000 0.853 80 D CB 0.072 40.823 40.800 -0.081 0.000 0.939 80 D HN 0.138 nan 8.370 nan 0.000 0.481 81 L N -0.011 121.213 121.223 0.002 0.000 2.127 81 L HA -0.118 4.223 4.340 0.003 0.000 0.211 81 L C 2.226 179.105 176.870 0.016 0.000 1.089 81 L CA 1.450 56.290 54.840 -0.000 0.000 0.757 81 L CB -0.211 41.848 42.059 -0.001 0.000 0.899 81 L HN -0.098 nan 8.230 nan 0.000 0.434 82 R N -2.094 118.423 120.500 0.028 0.000 2.146 82 R HA 0.125 4.466 4.340 0.003 0.000 0.206 82 R C 2.286 178.615 176.300 0.048 0.000 1.049 82 R CA 1.052 57.172 56.100 0.032 0.000 1.029 82 R CB -1.369 28.945 30.300 0.024 0.000 0.949 82 R HN 0.781 nan 8.270 nan 0.000 0.471 83 T N -1.721 112.878 114.554 0.075 0.000 3.009 83 T HA 0.091 4.443 4.350 0.003 0.000 0.258 83 T C 0.986 175.761 174.700 0.126 0.000 1.063 83 T CA 0.410 62.573 62.100 0.105 0.000 1.139 83 T CB -0.178 68.793 68.868 0.171 0.000 0.890 83 T HN 0.375 nan 8.240 nan 0.000 0.471 84 R N 1.000 121.548 120.500 0.079 0.000 3.758 84 R HA -0.198 4.144 4.340 0.003 0.000 0.299 84 R C 0.998 177.305 176.300 0.012 0.000 1.182 84 R CA 1.050 57.139 56.100 -0.018 0.000 0.809 84 R CB -2.518 27.821 30.300 0.064 0.000 1.249 84 R HN 0.843 nan 8.270 nan 0.000 0.497 85 H N -0.308 118.744 119.070 -0.030 0.000 2.551 85 H HA 0.103 4.661 4.556 0.003 0.000 0.266 85 H C 1.365 176.682 175.328 -0.019 0.000 0.977 85 H CA 0.838 56.888 56.048 0.003 0.000 1.163 85 H CB 0.186 29.955 29.762 0.012 0.000 1.381 85 H HN 0.404 nan 8.280 nan 0.000 0.581 86 L N 0.536 121.458 121.223 -0.501 0.000 2.577 86 L HA 0.153 4.494 4.340 0.003 0.000 0.225 86 L C 2.743 179.442 176.870 -0.285 0.000 1.053 86 L CA 0.359 54.952 54.840 -0.412 0.000 0.866 86 L CB 0.004 41.791 42.059 -0.452 0.000 1.132 86 L HN 0.111 nan 8.230 nan 0.000 0.486 87 R N 0.373 120.638 120.500 -0.392 0.000 2.193 87 R HA -0.097 4.244 4.340 0.003 0.000 0.229 87 R C 0.962 176.975 176.300 -0.478 0.000 1.110 87 R CA 1.528 57.346 56.100 -0.470 0.000 0.988 87 R CB -0.409 29.501 30.300 -0.651 0.000 0.871 87 R HN 0.204 nan 8.270 nan 0.000 0.458 88 F N 0.630 120.574 119.950 -0.010 0.000 2.653 88 F HA 0.252 4.781 4.527 0.003 0.000 0.304 88 F C 0.191 175.984 175.800 -0.012 0.000 1.092 88 F CA -1.405 56.594 58.000 -0.003 0.000 1.279 88 F CB 0.168 39.171 39.000 0.006 0.000 1.044 88 F HN -0.068 nan 8.300 nan 0.000 0.564 89 D N 1.898 122.336 120.400 0.064 0.000 2.435 89 D HA 0.078 4.720 4.640 0.003 0.000 0.230 89 D C 1.472 177.784 176.300 0.020 0.000 1.215 89 D CA 0.191 54.213 54.000 0.036 0.000 0.947 89 D CB 0.344 41.136 40.800 -0.014 0.000 1.048 89 D HN 0.009 nan 8.370 nan 0.000 0.512 90 I N 2.735 123.329 120.570 0.039 0.000 2.454 90 I HA -0.106 4.065 4.170 0.003 0.000 0.254 90 I C 2.285 178.403 176.117 0.002 0.000 1.156 90 I CA 0.702 62.014 61.300 0.020 0.000 1.433 90 I CB -1.309 36.709 38.000 0.030 0.000 1.082 90 I HN 0.405 nan 8.210 nan 0.000 0.432 91 G N 1.126 109.930 108.800 0.007 0.000 2.404 91 G HA2 -0.228 3.734 3.960 0.003 0.000 0.215 91 G HA3 -0.228 3.734 3.960 0.003 0.000 0.215 91 G C 1.748 176.642 174.900 -0.009 0.000 1.174 91 G CA 0.536 45.638 45.100 0.003 0.000 0.780 91 G HN 0.325 nan 8.290 nan 0.000 0.537 92 L N 0.549 121.763 121.223 -0.015 0.000 2.017 92 L HA 0.090 4.432 4.340 0.003 0.000 0.208 92 L C 2.752 179.595 176.870 -0.044 0.000 1.073 92 L CA 1.422 56.245 54.840 -0.028 0.000 0.745 92 L CB -0.479 41.556 42.059 -0.040 0.000 0.894 92 L HN 0.211 nan 8.230 nan 0.000 0.432 93 L N -0.612 120.578 121.223 -0.054 0.000 2.083 93 L HA -0.186 4.156 4.340 0.003 0.000 0.209 93 L C 2.659 179.475 176.870 -0.090 0.000 1.083 93 L CA 1.197 55.987 54.840 -0.084 0.000 0.752 93 L CB -1.006 40.997 42.059 -0.093 0.000 0.899 93 L HN 0.383 nan 8.230 nan 0.000 0.433 94 A N 0.094 122.876 122.820 -0.063 0.000 1.930 94 A HA -0.191 4.130 4.320 0.003 0.000 0.217 94 A C 2.547 180.105 177.584 -0.043 0.000 1.175 94 A CA 1.780 53.781 52.037 -0.060 0.000 0.627 94 A CB -0.604 18.381 19.000 -0.025 0.000 0.815 94 A HN 0.518 nan 8.150 nan 0.000 0.443 95 S N -0.360 115.323 115.700 -0.028 0.000 2.383 95 S HA -0.148 4.324 4.470 0.003 0.000 0.227 95 S C 2.005 176.593 174.600 -0.020 0.000 1.026 95 S CA 0.951 59.144 58.200 -0.012 0.000 0.981 95 S CB -0.391 62.805 63.200 -0.006 0.000 0.818 95 S HN 0.506 nan 8.310 nan 0.000 0.472 96 R N 0.640 121.114 120.500 -0.044 0.000 2.092 96 R HA 0.151 4.492 4.340 0.003 0.000 0.231 96 R C 2.241 178.503 176.300 -0.063 0.000 1.119 96 R CA 0.861 56.929 56.100 -0.052 0.000 0.970 96 R CB -1.425 28.833 30.300 -0.070 0.000 0.864 96 R HN 0.430 nan 8.270 nan 0.000 0.440 97 L N 0.714 121.875 121.223 -0.103 0.000 2.056 97 L HA -0.094 4.247 4.340 0.003 0.000 0.207 97 L C 2.265 179.105 176.870 -0.051 0.000 1.078 97 L CA 1.294 56.040 54.840 -0.156 0.000 0.749 97 L CB -0.456 41.411 42.059 -0.320 0.000 0.901 97 L HN -0.148 nan 8.230 nan 0.000 0.433 98 V N -0.239 119.677 119.914 0.002 0.000 2.332 98 V HA -0.243 3.879 4.120 0.003 0.000 0.248 98 V C 2.582 178.731 176.094 0.092 0.000 1.055 98 V CA 1.825 64.173 62.300 0.081 0.000 1.038 98 V CB -1.566 30.297 31.823 0.067 0.000 0.651 98 V HN 0.611 nan 8.190 nan 0.000 0.450 99 G N -0.386 108.450 108.800 0.061 0.000 2.446 99 G HA2 -0.243 3.718 3.960 0.003 0.000 0.217 99 G HA3 -0.243 3.718 3.960 0.003 0.000 0.217 99 G C 1.768 176.740 174.900 0.120 0.000 1.168 99 G CA 1.090 46.238 45.100 0.080 0.000 0.771 99 G HN 0.624 nan 8.290 nan 0.000 0.551 100 A N 0.123 122.986 122.820 0.073 0.000 1.972 100 A HA -0.000 4.321 4.320 0.003 0.000 0.219 100 A C 2.527 180.245 177.584 0.224 0.000 1.169 100 A CA 2.425 54.525 52.037 0.105 0.000 0.635 100 A CB -0.841 18.167 19.000 0.012 0.000 0.810 100 A HN 0.318 nan 8.150 nan 0.000 0.446 101 T N 0.360 115.031 114.554 0.194 0.000 2.708 101 T HA -0.126 4.225 4.350 0.003 0.000 0.266 101 T C 1.496 176.298 174.700 0.169 0.000 1.037 101 T CA 1.527 63.752 62.100 0.209 0.000 1.146 101 T CB -0.437 68.579 68.868 0.247 0.000 0.865 101 T HN 0.470 nan 8.240 nan 0.000 0.435 102 D N -0.079 120.431 120.400 0.183 0.000 2.149 102 D HA -0.091 4.550 4.640 0.003 0.000 0.198 102 D C 1.571 178.037 176.300 0.276 0.000 0.990 102 D CA 0.711 54.835 54.000 0.206 0.000 0.839 102 D CB -0.384 40.562 40.800 0.243 0.000 0.948 102 D HN 0.526 nan 8.370 nan 0.000 0.460 103 W N 1.415 122.774 121.300 0.097 0.000 2.355 103 W HA -0.105 4.556 4.660 0.002 0.000 0.309 103 W C 2.054 178.602 176.519 0.049 0.000 1.206 103 W CA 1.085 58.481 57.345 0.084 0.000 1.284 103 W CB -0.379 29.113 29.460 0.054 0.000 1.145 103 W HN -0.093 nan 8.180 nan 0.000 0.502 104 L N -0.236 121.142 121.223 0.259 0.000 2.042 104 L HA -0.260 4.081 4.340 0.003 0.000 0.210 104 L C 2.421 179.207 176.870 -0.140 0.000 1.076 104 L CA 1.866 56.717 54.840 0.019 0.000 0.749 104 L CB -1.327 40.805 42.059 0.123 0.000 0.893 104 L HN -0.062 nan 8.230 nan 0.000 0.432 105 T N -2.050 112.422 114.554 -0.136 0.000 2.746 105 T HA -0.171 4.181 4.350 0.003 0.000 0.267 105 T C 1.561 176.018 174.700 -0.405 0.000 1.039 105 T CA 1.180 63.100 62.100 -0.299 0.000 1.142 105 T CB -0.218 68.408 68.868 -0.404 0.000 0.866 105 T HN 0.369 nan 8.240 nan 0.000 0.444 106 H N 0.165 119.161 119.070 -0.123 0.000 2.551 106 H HA 0.260 4.818 4.556 0.003 0.000 0.271 106 H C 0.673 175.857 175.328 -0.240 0.000 0.984 106 H CA -0.163 55.799 56.048 -0.142 0.000 1.164 106 H CB 0.007 29.714 29.762 -0.092 0.000 1.437 106 H HN 0.184 nan 8.280 nan 0.000 0.550 107 N N 2.297 120.813 118.700 -0.307 0.000 2.422 107 N HA 0.042 4.784 4.740 0.003 0.000 0.264 107 N C -1.895 173.471 175.510 -0.241 0.000 1.063 107 N CA -2.035 50.759 53.050 -0.426 0.000 0.959 107 N CB 1.916 39.892 38.487 -0.853 0.000 1.087 107 N HN -0.068 nan 8.380 nan 0.000 0.483 108 P HA -0.059 nan 4.420 nan 0.000 0.219 108 P C 0.264 177.524 177.300 -0.066 0.000 1.146 108 P CA 1.006 64.051 63.100 -0.092 0.000 0.808 108 P CB 0.411 32.066 31.700 -0.075 0.000 0.779 109 D N -1.417 118.917 120.400 -0.109 0.000 2.264 109 D HA -0.066 4.576 4.640 0.003 0.000 0.208 109 D C 1.561 177.866 176.300 0.008 0.000 0.966 109 D CA 1.669 55.631 54.000 -0.064 0.000 0.864 109 D CB -0.446 40.277 40.800 -0.129 0.000 0.933 109 D HN 0.307 nan 8.370 nan 0.000 0.499 110 T N -2.817 111.683 114.554 -0.089 0.000 3.043 110 T HA 0.016 4.368 4.350 0.003 0.000 0.272 110 T C 1.592 176.172 174.700 -0.201 0.000 0.990 110 T CA -0.284 61.716 62.100 -0.166 0.000 0.897 110 T CB 0.099 68.863 68.868 -0.174 0.000 1.111 110 T HN 0.150 nan 8.240 nan 0.000 0.529 111 Q N 2.162 121.913 119.800 -0.081 0.000 2.197 111 Q HA -0.263 4.078 4.340 0.003 0.000 0.207 111 Q C 2.045 178.014 176.000 -0.051 0.000 0.984 111 Q CA 1.903 57.657 55.803 -0.083 0.000 0.869 111 Q CB -1.025 27.681 28.738 -0.053 0.000 0.906 111 Q HN 0.854 nan 8.270 nan 0.000 0.426 112 H N 0.120 119.142 119.070 -0.080 0.000 2.551 112 H HA 0.242 4.799 4.556 0.002 0.000 0.266 112 H C 0.283 175.579 175.328 -0.055 0.000 0.977 112 H CA -0.129 55.881 56.048 -0.063 0.000 1.163 112 H CB -0.223 29.506 29.762 -0.054 0.000 1.381 112 H HN 0.186 nan 8.280 nan 0.000 0.581 113 L N 1.943 122.846 121.223 -0.533 0.000 2.326 113 L HA 0.211 4.552 4.340 0.003 0.000 0.278 113 L C 0.096 176.855 176.870 -0.185 0.000 1.092 113 L CA -0.741 53.864 54.840 -0.391 0.000 0.810 113 L CB 0.952 42.757 42.059 -0.424 0.000 1.153 113 L HN -0.123 nan 8.230 nan 0.000 0.439 114 K N 2.196 122.522 120.400 -0.123 0.000 2.349 114 K HA 0.271 4.592 4.320 0.003 0.000 0.288 114 K C -0.701 175.847 176.600 -0.086 0.000 1.058 114 K CA -0.172 56.064 56.287 -0.085 0.000 0.953 114 K CB 0.985 33.453 32.500 -0.054 0.000 0.997 114 K HN 0.221 nan 8.250 nan 0.000 0.477 115 V N 2.823 122.682 119.914 -0.091 0.000 2.530 115 V HA 0.501 4.623 4.120 0.003 0.000 0.282 115 V C 0.820 176.834 176.094 -0.133 0.000 1.048 115 V CA -0.352 61.891 62.300 -0.096 0.000 0.997 115 V CB 1.179 32.958 31.823 -0.074 0.000 0.987 115 V HN 0.856 nan 8.190 nan 0.000 0.477 116 G N 3.254 111.977 108.800 -0.128 0.000 2.533 116 G HA2 0.670 4.631 3.960 0.003 0.000 0.304 116 G HA3 0.670 4.631 3.960 0.003 0.000 0.304 116 G C -1.946 172.953 174.900 -0.001 0.000 1.263 116 G CA -0.434 44.617 45.100 -0.082 0.000 0.964 116 G HN 0.363 nan 8.290 nan 0.000 0.479 117 Y N -0.305 120.055 120.300 0.099 0.000 2.393 117 Y HA 0.596 5.148 4.550 0.002 0.000 0.341 117 Y C -0.887 175.102 175.900 0.148 0.000 0.988 117 Y CA -2.147 55.977 58.100 0.041 0.000 1.078 117 Y CB 2.200 40.680 38.460 0.033 0.000 1.203 117 Y HN 0.439 nan 8.280 nan 0.000 0.453 118 F N 2.410 122.334 119.950 -0.043 0.000 2.382 118 F HA 0.743 5.272 4.527 0.004 0.000 0.361 118 F C 0.076 175.801 175.800 -0.124 0.000 1.109 118 F CA -0.812 57.099 58.000 -0.148 0.000 1.031 118 F CB 0.900 39.503 39.000 -0.662 0.000 1.234 118 F HN 0.539 nan 8.300 nan 0.000 0.445 119 G N 4.284 112.866 108.800 -0.364 0.000 2.368 119 G HA2 0.621 4.583 3.960 0.003 0.000 0.320 119 G HA3 0.621 4.583 3.960 0.003 0.000 0.320 119 G C -1.372 173.352 174.900 -0.293 0.000 1.158 119 G CA -0.673 44.301 45.100 -0.210 0.000 0.912 119 G HN 0.914 nan 8.290 nan 0.000 0.456 120 A N 2.829 125.627 122.820 -0.035 0.000 2.288 120 A HA 0.799 5.121 4.320 0.003 0.000 0.320 120 A C 0.915 178.549 177.584 0.083 0.000 1.217 120 A CA 0.506 52.573 52.037 0.051 0.000 0.840 120 A CB 0.820 19.988 19.000 0.279 0.000 1.179 120 A HN 2.152 nan 8.150 nan 0.000 0.504 121 S N 1.248 116.993 115.700 0.074 0.000 4.112 121 S HA -0.343 4.129 4.470 0.003 0.000 0.602 121 S C 1.903 176.582 174.600 0.132 0.000 1.939 121 S CA 3.640 61.936 58.200 0.160 0.000 4.230 121 S CB -1.824 61.540 63.200 0.272 0.000 0.245 121 S HN 2.298 nan 8.310 nan 0.000 0.530 122 T N 0.201 114.850 114.554 0.158 0.000 2.897 122 T HA 0.108 4.460 4.350 0.003 0.000 0.271 122 T C 1.961 176.692 174.700 0.052 0.000 1.084 122 T CA 2.056 64.227 62.100 0.119 0.000 1.123 122 T CB -1.456 67.519 68.868 0.179 0.000 0.865 122 T HN 1.243 nan 8.240 nan 0.000 0.496 123 G N 1.208 110.027 108.800 0.031 0.000 2.432 123 G HA2 0.073 4.035 3.960 0.003 0.000 0.219 123 G HA3 0.073 4.035 3.960 0.003 0.000 0.219 123 G C 1.612 176.477 174.900 -0.059 0.000 1.135 123 G CA 0.595 45.672 45.100 -0.037 0.000 0.767 123 G HN 0.653 nan 8.290 nan 0.000 0.550 124 G N 1.037 109.806 108.800 -0.051 0.000 2.514 124 G HA2 -0.032 3.929 3.960 0.003 0.000 0.217 124 G HA3 -0.032 3.929 3.960 0.003 0.000 0.217 124 G C 1.820 176.697 174.900 -0.038 0.000 1.198 124 G CA 1.422 46.478 45.100 -0.073 0.000 0.780 124 G HN 0.567 nan 8.290 nan 0.000 0.565 125 G N 1.026 109.817 108.800 -0.014 0.000 2.440 125 G HA2 0.023 3.984 3.960 0.003 0.000 0.218 125 G HA3 0.023 3.984 3.960 0.003 0.000 0.218 125 G C 2.069 176.965 174.900 -0.006 0.000 1.154 125 G CA 1.635 46.734 45.100 -0.001 0.000 0.767 125 G HN 0.718 nan 8.290 nan 0.000 0.552 126 A N 1.124 123.929 122.820 -0.026 0.000 1.933 126 A HA 0.273 4.595 4.320 0.003 0.000 0.218 126 A C 2.821 180.363 177.584 -0.069 0.000 1.175 126 A CA 2.219 54.225 52.037 -0.050 0.000 0.628 126 A CB -0.760 18.191 19.000 -0.083 0.000 0.814 126 A HN 0.792 nan 8.150 nan 0.000 0.444 127 A N -0.237 122.535 122.820 -0.081 0.000 1.902 127 A HA -0.052 4.270 4.320 0.003 0.000 0.217 127 A C 2.159 179.827 177.584 0.139 0.000 1.181 127 A CA 1.557 53.565 52.037 -0.050 0.000 0.623 127 A CB -0.600 18.400 19.000 0.001 0.000 0.818 127 A HN 0.471 nan 8.150 nan 0.000 0.443 128 L N -0.633 120.637 121.223 0.078 0.000 2.093 128 L HA -0.128 4.213 4.340 0.003 0.000 0.208 128 L C 2.475 179.398 176.870 0.088 0.000 1.085 128 L CA 0.823 55.715 54.840 0.085 0.000 0.755 128 L CB -0.461 41.622 42.059 0.039 0.000 0.904 128 L HN 0.235 nan 8.230 nan 0.000 0.435 129 V N 0.012 119.963 119.914 0.061 0.000 2.358 129 V HA -0.265 3.857 4.120 0.003 0.000 0.246 129 V C 2.740 178.880 176.094 0.076 0.000 1.047 129 V CA 1.764 64.098 62.300 0.056 0.000 1.035 129 V CB -0.877 30.964 31.823 0.030 0.000 0.658 129 V HN 0.470 nan 8.190 nan 0.000 0.452 130 A N 0.093 122.968 122.820 0.092 0.000 1.902 130 A HA -0.093 4.229 4.320 0.003 0.000 0.217 130 A C 2.438 180.173 177.584 0.250 0.000 1.181 130 A CA 1.984 54.109 52.037 0.148 0.000 0.623 130 A CB -0.785 18.262 19.000 0.078 0.000 0.818 130 A HN 0.559 nan 8.150 nan 0.000 0.443 131 A N -0.073 122.935 122.820 0.313 0.000 1.940 131 A HA 0.125 4.447 4.320 0.003 0.000 0.219 131 A C 2.460 180.093 177.584 0.083 0.000 1.176 131 A CA 2.091 54.224 52.037 0.159 0.000 0.631 131 A CB -0.962 18.102 19.000 0.107 0.000 0.814 131 A HN 1.104 nan 8.150 nan 0.000 0.446 132 A N -0.592 122.283 122.820 0.093 0.000 2.019 132 A HA -0.097 4.225 4.320 0.003 0.000 0.219 132 A C 1.803 179.416 177.584 0.049 0.000 1.164 132 A CA 1.546 53.631 52.037 0.081 0.000 0.644 132 A CB -0.284 18.776 19.000 0.101 0.000 0.805 132 A HN 0.456 nan 8.150 nan 0.000 0.449 133 E N -0.439 119.794 120.200 0.055 0.000 2.371 133 E HA 0.006 4.357 4.350 0.003 0.000 0.194 133 E C 0.229 176.854 176.600 0.043 0.000 1.012 133 E CA 0.374 56.797 56.400 0.039 0.000 0.860 133 E CB 0.139 29.868 29.700 0.049 0.000 0.811 133 E HN 0.329 nan 8.360 nan 0.000 0.502 134 R N 0.879 121.409 120.500 0.049 0.000 2.738 134 R HA 0.177 4.518 4.340 0.003 0.000 0.280 134 R C -1.963 174.336 176.300 -0.002 0.000 1.456 134 R CA -1.393 54.725 56.100 0.029 0.000 1.612 134 R CB 0.814 31.143 30.300 0.047 0.000 1.286 134 R HN 0.009 nan 8.270 nan 0.000 0.660 135 P HA -0.110 nan 4.420 nan 0.000 0.220 135 P C 1.081 178.369 177.300 -0.020 0.000 1.148 135 P CA 1.402 64.499 63.100 -0.005 0.000 0.803 135 P CB 0.460 32.167 31.700 0.012 0.000 0.782 136 E N -0.183 120.006 120.200 -0.018 0.000 2.385 136 E HA 0.008 4.359 4.350 0.003 0.000 0.194 136 E C 1.863 178.439 176.600 -0.039 0.000 1.013 136 E CA 1.137 57.523 56.400 -0.024 0.000 0.866 136 E CB -1.445 28.245 29.700 -0.016 0.000 0.832 136 E HN 0.254 nan 8.360 nan 0.000 0.500 137 T N -0.209 114.316 114.554 -0.047 0.000 3.010 137 T HA 0.180 4.531 4.350 0.003 0.000 0.252 137 T C 0.897 175.535 174.700 -0.104 0.000 1.047 137 T CA 0.602 62.663 62.100 -0.065 0.000 1.140 137 T CB 0.421 69.260 68.868 -0.050 0.000 0.885 137 T HN 0.226 nan 8.240 nan 0.000 0.464 138 V N 3.051 122.880 119.914 -0.142 0.000 2.385 138 V HA 0.224 4.345 4.120 0.003 0.000 0.269 138 V C 0.681 176.676 176.094 -0.165 0.000 1.043 138 V CA -0.156 61.991 62.300 -0.255 0.000 0.906 138 V CB 1.256 32.807 31.823 -0.453 0.000 0.995 138 V HN 0.384 nan 8.190 nan 0.000 0.467 139 Q N 3.117 122.842 119.800 -0.125 0.000 2.319 139 Q HA 0.527 4.869 4.340 0.003 0.000 0.209 139 Q C 0.414 176.398 176.000 -0.026 0.000 0.884 139 Q CA 0.413 56.181 55.803 -0.058 0.000 0.938 139 Q CB 1.294 30.019 28.738 -0.021 0.000 1.098 139 Q HN 0.885 nan 8.270 nan 0.000 0.517 140 A N 0.028 122.857 122.820 0.015 0.000 2.590 140 A HA 0.584 4.905 4.320 0.003 0.000 0.296 140 A C -1.542 176.190 177.584 0.248 0.000 1.050 140 A CA -0.508 51.626 52.037 0.163 0.000 0.697 140 A CB 1.439 20.663 19.000 0.373 0.000 1.277 140 A HN -0.034 nan 8.150 nan 0.000 0.411 141 V N 0.910 120.981 119.914 0.261 0.000 2.808 141 V HA 0.667 4.788 4.120 0.003 0.000 0.308 141 V C -0.784 175.298 176.094 -0.019 0.000 1.099 141 V CA -0.603 61.809 62.300 0.188 0.000 0.920 141 V CB 1.952 33.835 31.823 0.100 0.000 1.014 141 V HN 0.935 nan 8.190 nan 0.000 0.425 142 V N 2.743 122.613 119.914 -0.073 0.000 2.487 142 V HA 0.606 4.727 4.120 0.003 0.000 0.298 142 V C -0.095 175.748 176.094 -0.419 0.000 1.028 142 V CA -0.391 61.686 62.300 -0.373 0.000 0.860 142 V CB 2.078 33.661 31.823 -0.400 0.000 0.991 142 V HN 0.874 nan 8.190 nan 0.000 0.427 143 S N 5.455 120.912 115.700 -0.404 0.000 2.474 143 S HA 0.493 4.965 4.470 0.003 0.000 0.321 143 S C -0.320 174.058 174.600 -0.370 0.000 1.080 143 S CA -0.737 57.250 58.200 -0.356 0.000 1.106 143 S CB 0.556 63.635 63.200 -0.202 0.000 0.984 143 S HN 0.737 nan 8.310 nan 0.000 0.464 144 R N 3.781 124.012 120.500 -0.448 0.000 2.204 144 R HA 0.403 4.745 4.340 0.003 0.000 0.341 144 R C 0.780 177.051 176.300 -0.048 0.000 1.035 144 R CA 0.620 56.545 56.100 -0.291 0.000 0.887 144 R CB -0.090 30.008 30.300 -0.337 0.000 1.114 144 R HN 1.129 nan 8.270 nan 0.000 0.473 145 G N 3.186 112.036 108.800 0.084 0.000 2.323 145 G HA2 -0.262 3.700 3.960 0.003 0.000 0.292 145 G HA3 -0.262 3.700 3.960 0.003 0.000 0.292 145 G C 0.217 175.171 174.900 0.089 0.000 1.040 145 G CA 0.304 45.464 45.100 0.099 0.000 0.942 145 G HN 0.837 nan 8.290 nan 0.000 0.506 146 G N -1.219 107.610 108.800 0.048 0.000 2.537 146 G HA2 0.644 4.606 3.960 0.003 0.000 0.297 146 G HA3 0.644 4.606 3.960 0.003 0.000 0.297 146 G C 0.184 175.123 174.900 0.064 0.000 1.310 146 G CA -0.894 44.240 45.100 0.057 0.000 1.027 146 G HN 0.276 nan 8.290 nan 0.000 0.505 147 R N 0.723 121.251 120.500 0.047 0.000 2.868 147 R HA 0.224 4.566 4.340 0.003 0.000 0.289 147 R C -1.813 174.495 176.300 0.012 0.000 1.443 147 R CA -1.688 54.429 56.100 0.028 0.000 1.651 147 R CB 1.446 31.759 30.300 0.023 0.000 1.242 147 R HN 0.370 nan 8.270 nan 0.000 0.621 148 P HA -0.173 nan 4.420 nan 0.000 0.218 148 P C 0.644 177.944 177.300 -0.001 0.000 1.149 148 P CA 1.124 64.221 63.100 -0.005 0.000 0.817 148 P CB 0.252 31.940 31.700 -0.019 0.000 0.785 149 D N 0.614 121.013 120.400 -0.002 0.000 2.265 149 D HA -0.157 4.485 4.640 0.003 0.000 0.208 149 D C 1.572 177.873 176.300 0.001 0.000 0.977 149 D CA 0.781 54.779 54.000 -0.002 0.000 0.871 149 D CB -0.908 39.890 40.800 -0.004 0.000 0.925 149 D HN 0.282 nan 8.370 nan 0.000 0.485 150 L N 0.091 121.316 121.223 0.004 0.000 2.645 150 L HA 0.290 4.632 4.340 0.003 0.000 0.234 150 L C 1.049 177.926 176.870 0.012 0.000 1.165 150 L CA -0.068 54.775 54.840 0.005 0.000 0.944 150 L CB 0.086 42.146 42.059 0.003 0.000 1.149 150 L HN 0.024 nan 8.230 nan 0.000 0.446 151 A N -0.148 122.680 122.820 0.014 0.000 3.129 151 A HA 0.384 4.705 4.320 0.003 0.000 0.282 151 A C -1.666 175.933 177.584 0.026 0.000 0.948 151 A CA -0.625 51.425 52.037 0.022 0.000 1.027 151 A CB -0.017 18.996 19.000 0.023 0.000 1.123 151 A HN -0.025 nan 8.150 nan 0.000 0.485 152 P HA -0.142 nan 4.420 nan 0.000 0.221 152 P C 1.502 178.823 177.300 0.035 0.000 1.150 152 P CA 1.800 64.911 63.100 0.020 0.000 0.800 152 P CB 0.122 31.830 31.700 0.013 0.000 0.787 153 S N 0.179 115.911 115.700 0.053 0.000 2.406 153 S HA 0.020 4.492 4.470 0.003 0.000 0.228 153 S C 2.267 176.966 174.600 0.165 0.000 1.020 153 S CA 0.894 59.151 58.200 0.095 0.000 0.965 153 S CB -1.257 61.991 63.200 0.080 0.000 0.798 153 S HN 0.132 nan 8.310 nan 0.000 0.488 154 A N 2.016 124.907 122.820 0.119 0.000 1.968 154 A HA 0.263 4.585 4.320 0.003 0.000 0.217 154 A C 2.232 179.886 177.584 0.116 0.000 1.169 154 A CA 0.865 52.986 52.037 0.141 0.000 0.638 154 A CB -0.779 18.271 19.000 0.084 0.000 0.812 154 A HN 0.496 nan 8.150 nan 0.000 0.446 155 L N 0.102 121.357 121.223 0.053 0.000 1.990 155 L HA -0.150 4.191 4.340 0.003 0.000 0.213 155 L C -0.400 176.453 176.870 -0.028 0.000 1.072 155 L CA 1.952 56.800 54.840 0.012 0.000 0.755 155 L CB -1.490 40.566 42.059 -0.004 0.000 0.889 155 L HN 0.302 nan 8.230 nan 0.000 0.432 156 P HA -0.130 nan 4.420 nan 0.000 0.234 156 P C 0.672 177.800 177.300 -0.287 0.000 1.167 156 P CA 1.503 64.481 63.100 -0.203 0.000 0.763 156 P CB -0.136 31.399 31.700 -0.276 0.000 0.835 157 H N -1.622 117.452 119.070 0.006 0.000 2.592 157 H HA 0.126 4.684 4.556 0.002 0.000 0.265 157 H C 0.566 175.898 175.328 0.005 0.000 0.955 157 H CA -0.316 55.736 56.048 0.007 0.000 1.175 157 H CB 0.040 29.808 29.762 0.010 0.000 1.433 157 H HN -0.145 nan 8.280 nan 0.000 0.537 158 V N 2.484 122.450 119.914 0.087 0.000 2.540 158 V HA -0.080 4.042 4.120 0.003 0.000 0.297 158 V C 0.973 177.082 176.094 0.025 0.000 1.024 158 V CA 0.598 62.929 62.300 0.053 0.000 1.105 158 V CB 0.908 32.752 31.823 0.035 0.000 0.938 158 V HN 0.395 nan 8.190 nan 0.000 0.482 159 K N 3.171 123.581 120.400 0.016 0.000 2.367 159 K HA 0.296 4.618 4.320 0.003 0.000 0.195 159 K C 0.754 177.334 176.600 -0.032 0.000 1.060 159 K CA 0.354 56.639 56.287 -0.003 0.000 1.022 159 K CB 0.692 33.193 32.500 0.002 0.000 0.894 159 K HN 0.683 nan 8.250 nan 0.000 0.540 160 A N 3.699 126.495 122.820 -0.040 0.000 2.404 160 A HA 0.332 4.653 4.320 0.003 0.000 0.273 160 A C -2.403 175.135 177.584 -0.078 0.000 1.144 160 A CA -1.236 50.758 52.037 -0.072 0.000 0.806 160 A CB -0.128 18.829 19.000 -0.071 0.000 1.080 160 A HN -0.104 nan 8.150 nan 0.000 0.509 161 P HA 0.083 nan 4.420 nan 0.000 0.260 161 P C -0.335 177.069 177.300 0.172 0.000 1.185 161 P CA 0.879 63.840 63.100 -0.231 0.000 0.763 161 P CB 0.457 31.446 31.700 -1.185 0.000 0.776 162 T N 4.556 119.245 114.554 0.226 0.000 2.792 162 T HA 0.478 4.830 4.350 0.003 0.000 0.280 162 T C -0.649 173.847 174.700 -0.339 0.000 0.990 162 T CA -0.388 61.717 62.100 0.008 0.000 0.960 162 T CB 0.671 69.515 68.868 -0.039 0.000 0.939 162 T HN 0.109 nan 8.240 nan 0.000 0.439 163 L N 5.040 125.760 121.223 -0.838 0.000 2.298 163 L HA 0.586 4.928 4.340 0.003 0.000 0.284 163 L C -1.248 175.268 176.870 -0.591 0.000 1.013 163 L CA -0.571 53.614 54.840 -1.093 0.000 0.824 163 L CB 0.575 41.497 42.059 -1.895 0.000 1.221 163 L HN 0.587 nan 8.230 nan 0.000 0.418 164 L N 6.636 127.625 121.223 -0.390 0.000 2.264 164 L HA 0.505 4.847 4.340 0.003 0.000 0.289 164 L C -0.481 176.262 176.870 -0.212 0.000 1.044 164 L CA -0.303 54.386 54.840 -0.251 0.000 0.807 164 L CB 1.161 43.125 42.059 -0.158 0.000 1.192 164 L HN 0.563 nan 8.230 nan 0.000 0.425 165 I N 4.469 124.930 120.570 -0.182 0.000 2.433 165 I HA 0.533 4.704 4.170 0.003 0.000 0.292 165 I C -0.276 175.869 176.117 0.047 0.000 1.001 165 I CA -0.848 60.387 61.300 -0.108 0.000 1.119 165 I CB 2.086 39.968 38.000 -0.196 0.000 1.289 165 I HN 0.343 nan 8.210 nan 0.000 0.438 166 V N 1.996 121.991 119.914 0.136 0.000 3.078 166 V HA 0.884 5.005 4.120 0.003 0.000 0.311 166 V C 0.009 176.240 176.094 0.229 0.000 1.138 166 V CA -0.693 61.740 62.300 0.221 0.000 1.007 166 V CB 1.576 33.447 31.823 0.078 0.000 1.045 166 V HN 0.765 nan 8.190 nan 0.000 0.432 167 G N 0.981 109.774 108.800 -0.012 0.000 2.372 167 G HA2 0.484 4.446 3.960 0.003 0.000 0.283 167 G HA3 0.484 4.446 3.960 0.003 0.000 0.283 167 G C 0.924 175.758 174.900 -0.110 0.000 1.177 167 G CA 0.004 44.982 45.100 -0.204 0.000 0.842 167 G HN 1.549 nan 8.290 nan 0.000 0.503 168 G N 0.686 109.406 108.800 -0.134 0.000 2.450 168 G HA2 -0.239 3.723 3.960 0.003 0.000 0.220 168 G HA3 -0.239 3.723 3.960 0.003 0.000 0.220 168 G C 1.110 175.987 174.900 -0.038 0.000 1.130 168 G CA 0.787 45.817 45.100 -0.116 0.000 0.760 168 G HN 0.591 nan 8.290 nan 0.000 0.557 169 Y N 0.120 120.387 120.300 -0.055 0.000 2.544 169 Y HA 0.159 4.711 4.550 0.003 0.000 0.286 169 Y C 1.185 177.056 175.900 -0.048 0.000 1.141 169 Y CA -0.571 57.500 58.100 -0.048 0.000 1.299 169 Y CB 0.085 38.512 38.460 -0.055 0.000 1.030 169 Y HN 0.111 nan 8.280 nan 0.000 0.543 170 D N 0.786 121.232 120.400 0.077 0.000 2.994 170 D HA 0.118 4.760 4.640 0.003 0.000 0.240 170 D C 1.782 178.108 176.300 0.043 0.000 1.195 170 D CA 0.178 54.208 54.000 0.050 0.000 0.957 170 D CB -0.334 40.480 40.800 0.023 0.000 1.105 170 D HN 0.224 nan 8.370 nan 0.000 0.477 171 L N 1.252 122.502 121.223 0.045 0.000 2.081 171 L HA -0.080 4.262 4.340 0.003 0.000 0.212 171 L C 0.078 176.958 176.870 0.017 0.000 1.080 171 L CA 1.760 56.618 54.840 0.030 0.000 0.754 171 L CB -2.665 39.413 42.059 0.030 0.000 0.893 171 L HN 0.358 nan 8.230 nan 0.000 0.433 172 P HA -0.113 nan 4.420 nan 0.000 0.215 172 P C 1.922 179.227 177.300 0.008 0.000 1.157 172 P CA 1.728 64.828 63.100 0.001 0.000 0.863 172 P CB -0.212 31.479 31.700 -0.015 0.000 0.787 173 V N 0.124 120.052 119.914 0.024 0.000 2.594 173 V HA -0.203 3.918 4.120 0.003 0.000 0.253 173 V C 2.670 178.782 176.094 0.030 0.000 1.069 173 V CA 1.285 63.609 62.300 0.040 0.000 1.082 173 V CB -1.054 30.828 31.823 0.098 0.000 0.680 173 V HN 0.002 nan 8.190 nan 0.000 0.469 174 I N 0.128 120.713 120.570 0.024 0.000 2.142 174 I HA -0.109 4.062 4.170 0.003 0.000 0.240 174 I C 1.858 177.978 176.117 0.006 0.000 1.078 174 I CA 0.930 62.239 61.300 0.015 0.000 1.343 174 I CB -0.528 37.480 38.000 0.013 0.000 1.046 174 I HN 0.311 nan 8.210 nan 0.000 0.405 178 E N 1.558 121.750 120.200 -0.013 0.000 2.085 178 E HA -0.157 4.195 4.350 0.003 0.000 0.194 178 E C 0.561 177.153 176.600 -0.012 0.000 0.994 178 E CA 1.476 57.868 56.400 -0.013 0.000 0.801 178 E CB 0.035 29.730 29.700 -0.008 0.000 0.743 178 E HN 0.246 nan 8.360 nan 0.000 0.453 179 D N 0.470 120.864 120.400 -0.010 0.000 2.097 179 D HA -0.140 4.501 4.640 0.003 0.000 0.195 179 D C 1.895 178.188 176.300 -0.013 0.000 0.989 179 D CA 1.425 55.419 54.000 -0.010 0.000 0.827 179 D CB -0.374 40.421 40.800 -0.008 0.000 0.966 179 D HN 0.176 nan 8.370 nan 0.000 0.456 180 A N 0.493 123.304 122.820 -0.014 0.000 1.933 180 A HA -0.147 4.174 4.320 0.003 0.000 0.218 180 A C 2.168 179.739 177.584 -0.022 0.000 1.175 180 A CA 0.990 53.017 52.037 -0.017 0.000 0.628 180 A CB -0.779 18.209 19.000 -0.019 0.000 0.814 180 A HN 0.237 nan 8.150 nan 0.000 0.444 181 L N -0.206 121.002 121.223 -0.025 0.000 2.079 181 L HA -0.159 4.183 4.340 0.003 0.000 0.210 181 L C 2.173 179.032 176.870 -0.018 0.000 1.081 181 L CA 2.003 56.827 54.840 -0.026 0.000 0.752 181 L CB -0.380 41.663 42.059 -0.027 0.000 0.896 181 L HN 0.344 nan 8.230 nan 0.000 0.433 182 E N -0.750 119.441 120.200 -0.016 0.000 2.204 182 E HA -0.170 4.182 4.350 0.003 0.000 0.194 182 E C 2.096 178.685 176.600 -0.018 0.000 0.989 182 E CA 0.640 57.032 56.400 -0.014 0.000 0.824 182 E CB -0.141 29.552 29.700 -0.012 0.000 0.756 182 E HN 0.580 nan 8.360 nan 0.000 0.477 183 Q N -0.008 119.779 119.800 -0.021 0.000 2.331 183 Q HA 0.093 4.434 4.340 0.003 0.000 0.203 183 Q C 0.889 176.868 176.000 -0.035 0.000 0.944 183 Q CA 0.124 55.910 55.803 -0.029 0.000 0.892 183 Q CB 0.081 28.804 28.738 -0.025 0.000 0.983 183 Q HN 0.289 nan 8.270 nan 0.000 0.482 184 L N 1.845 123.052 121.223 -0.027 0.000 2.456 184 L HA -0.017 4.324 4.340 0.003 0.000 0.272 184 L C 1.239 178.094 176.870 -0.024 0.000 1.189 184 L CA 0.129 54.954 54.840 -0.025 0.000 0.846 184 L CB 0.417 42.466 42.059 -0.017 0.000 1.111 184 L HN -0.020 nan 8.230 nan 0.000 0.475 185 Q N 0.832 120.615 119.800 -0.027 0.000 2.217 185 Q HA 0.150 4.492 4.340 0.003 0.000 0.217 185 Q C 0.479 176.474 176.000 -0.009 0.000 0.844 185 Q CA 0.070 55.859 55.803 -0.023 0.000 0.957 185 Q CB 1.098 29.812 28.738 -0.040 0.000 1.127 185 Q HN 0.735 nan 8.270 nan 0.000 0.503 186 T N -0.256 114.296 114.554 -0.003 0.000 2.893 186 T HA 0.361 4.713 4.350 0.003 0.000 0.279 186 T C 0.076 174.789 174.700 0.021 0.000 0.991 186 T CA -0.353 61.748 62.100 0.002 0.000 0.950 186 T CB 1.020 69.882 68.868 -0.010 0.000 1.223 186 T HN -0.040 nan 8.240 nan 0.000 0.585 187 S N 1.904 117.618 115.700 0.025 0.000 2.549 187 S HA 0.335 4.807 4.470 0.003 0.000 0.286 187 S C -0.235 174.445 174.600 0.133 0.000 1.314 187 S CA -0.061 58.183 58.200 0.073 0.000 1.062 187 S CB -0.201 63.040 63.200 0.068 0.000 0.865 187 S HN 0.682 nan 8.310 nan 0.000 0.498 188 K N 1.863 122.375 120.400 0.186 0.000 2.579 188 K HA 0.705 5.026 4.320 0.003 0.000 0.284 188 K C -1.189 175.498 176.600 0.145 0.000 0.990 188 K CA -1.186 55.200 56.287 0.163 0.000 0.880 188 K CB 1.769 34.300 32.500 0.050 0.000 1.488 188 K HN 0.534 nan 8.250 nan 0.000 0.425 189 R N 0.995 121.488 120.500 -0.011 0.000 2.634 189 R HA 0.412 4.753 4.340 0.003 0.000 0.263 189 R C -2.155 174.049 176.300 -0.160 0.000 1.060 189 R CA -0.877 55.188 56.100 -0.059 0.000 0.898 189 R CB 1.673 31.962 30.300 -0.018 0.000 1.253 189 R HN 0.637 nan 8.270 nan 0.000 0.461 190 L N 4.249 125.413 121.223 -0.097 0.000 2.333 190 L HA 0.681 5.023 4.340 0.003 0.000 0.280 190 L C -1.608 175.217 176.870 -0.076 0.000 1.004 190 L CA -0.537 54.243 54.840 -0.099 0.000 0.820 190 L CB 1.814 43.837 42.059 -0.061 0.000 1.247 190 L HN 0.416 nan 8.230 nan 0.000 0.416 191 V N 6.472 126.333 119.914 -0.087 0.000 2.735 191 V HA 0.627 4.748 4.120 0.003 0.000 0.310 191 V C -0.710 175.369 176.094 -0.024 0.000 1.061 191 V CA -0.530 61.738 62.300 -0.053 0.000 0.913 191 V CB 2.224 34.011 31.823 -0.061 0.000 1.005 191 V HN 0.710 nan 8.190 nan 0.000 0.428 192 I N 6.603 127.170 120.570 -0.004 0.000 2.404 192 I HA 0.476 4.648 4.170 0.003 0.000 0.293 192 I C -0.494 175.639 176.117 0.025 0.000 0.992 192 I CA -0.549 60.761 61.300 0.017 0.000 1.149 192 I CB 1.912 39.912 38.000 -0.001 0.000 1.315 192 I HN 0.431 nan 8.210 nan 0.000 0.446 193 I N 8.196 128.809 120.570 0.073 0.000 2.304 193 I HA 0.244 4.416 4.170 0.003 0.000 0.291 193 I C -2.008 174.095 176.117 -0.024 0.000 1.018 193 I CA -1.869 59.471 61.300 0.068 0.000 1.260 193 I CB 0.972 39.084 38.000 0.187 0.000 1.390 193 I HN 0.240 nan 8.210 nan 0.000 0.475 194 P HA 0.043 nan 4.420 nan 0.000 0.268 194 P C -0.379 176.751 177.300 -0.284 0.000 1.205 194 P CA -0.121 62.891 63.100 -0.146 0.000 0.771 194 P CB 0.445 32.089 31.700 -0.093 0.000 0.858 195 R N -0.875 119.271 120.500 -0.590 0.000 3.416 195 R HA -0.130 4.212 4.340 0.003 0.000 0.263 195 R C -0.030 175.752 176.300 -0.862 0.000 1.053 195 R CA 0.746 56.091 56.100 -1.258 0.000 0.705 195 R CB -2.421 27.536 30.300 -0.571 0.000 1.124 195 R HN 0.683 nan 8.270 nan 0.000 0.444 196 A N 0.512 122.995 122.820 -0.561 0.000 2.350 196 A HA 0.700 5.021 4.320 0.003 0.000 0.324 196 A C 0.521 177.972 177.584 -0.222 0.000 1.118 196 A CA -0.166 51.720 52.037 -0.252 0.000 0.783 196 A CB 1.313 20.231 19.000 -0.138 0.000 1.236 196 A HN 0.300 nan 8.150 nan 0.000 0.457 197 S N 0.539 116.177 115.700 -0.103 0.000 2.690 197 S HA 0.329 4.801 4.470 0.003 0.000 0.285 197 S C 1.069 175.490 174.600 -0.299 0.000 1.135 197 S CA 0.288 58.456 58.200 -0.054 0.000 1.020 197 S CB 0.004 63.252 63.200 0.079 0.000 1.159 197 S HN 0.869 nan 8.310 nan 0.000 0.534 198 H N 0.245 119.192 119.070 -0.204 0.000 2.321 198 H HA -0.028 4.529 4.556 0.003 0.000 0.295 198 H C 1.071 176.283 175.328 -0.193 0.000 1.102 198 H CA 2.340 58.269 56.048 -0.198 0.000 1.266 198 H CB -0.387 29.341 29.762 -0.057 0.000 1.363 198 H HN 0.471 nan 8.280 nan 0.000 0.492 199 L N -0.521 120.624 121.223 -0.129 0.000 2.741 199 L HA 0.129 4.471 4.340 0.003 0.000 0.237 199 L C -0.291 176.710 176.870 0.219 0.000 1.178 199 L CA -0.272 54.607 54.840 0.065 0.000 0.973 199 L CB 0.091 42.230 42.059 0.133 0.000 1.255 199 L HN 0.194 nan 8.230 nan 0.000 0.498 200 F N 0.062 120.019 119.950 0.012 0.000 3.027 200 F HA -0.280 4.249 4.527 0.003 0.000 0.276 200 F C 1.328 177.142 175.800 0.023 0.000 0.967 200 F CA 0.514 58.526 58.000 0.019 0.000 0.929 200 F CB -1.944 37.069 39.000 0.023 0.000 0.873 200 F HN 0.284 nan 8.300 nan 0.000 0.787 201 E N -0.920 119.343 120.200 0.106 0.000 2.385 201 E HA -0.037 4.315 4.350 0.003 0.000 0.194 201 E C 0.828 177.465 176.600 0.062 0.000 1.013 201 E CA 0.344 56.792 56.400 0.079 0.000 0.866 201 E CB 0.159 29.895 29.700 0.060 0.000 0.832 201 E HN 0.461 nan 8.360 nan 0.000 0.500 202 E N 1.440 121.682 120.200 0.069 0.000 2.404 202 E HA 0.062 4.414 4.350 0.003 0.000 0.261 202 E C -2.387 174.242 176.600 0.047 0.000 1.074 202 E CA -1.669 54.769 56.400 0.063 0.000 0.917 202 E CB -0.100 29.646 29.700 0.077 0.000 0.965 202 E HN -0.101 nan 8.360 nan 0.000 0.433 203 P HA 0.003 nan 4.420 nan 0.000 0.262 203 P C 0.666 177.981 177.300 0.025 0.000 1.182 203 P CA 1.282 64.394 63.100 0.020 0.000 0.761 203 P CB 0.476 32.188 31.700 0.019 0.000 0.795 204 G N 2.756 111.566 108.800 0.016 0.000 2.267 204 G HA2 -0.376 3.586 3.960 0.003 0.000 0.257 204 G HA3 -0.376 3.586 3.960 0.003 0.000 0.257 204 G C 1.235 176.169 174.900 0.057 0.000 0.998 204 G CA 0.625 45.743 45.100 0.031 0.000 0.620 204 G HN 0.681 nan 8.290 nan 0.000 0.529 205 A N -0.060 122.810 122.820 0.083 0.000 1.858 205 A HA 0.263 4.585 4.320 0.003 0.000 0.216 205 A C 2.381 180.057 177.584 0.153 0.000 1.190 205 A CA 2.343 54.477 52.037 0.162 0.000 0.617 205 A CB -0.411 18.735 19.000 0.243 0.000 0.827 205 A HN 1.241 nan 8.150 nan 0.000 0.443 206 L N -0.230 121.064 121.223 0.119 0.000 2.083 206 L HA -0.107 4.235 4.340 0.003 0.000 0.209 206 L C 2.520 179.480 176.870 0.150 0.000 1.083 206 L CA 2.623 57.515 54.840 0.087 0.000 0.752 206 L CB -0.889 41.184 42.059 0.022 0.000 0.899 206 L HN 0.406 nan 8.230 nan 0.000 0.433 207 T N -0.320 114.315 114.554 0.135 0.000 2.684 207 T HA -0.207 4.144 4.350 0.003 0.000 0.267 207 T C 1.913 176.707 174.700 0.156 0.000 1.036 207 T CA 1.419 63.670 62.100 0.251 0.000 1.148 207 T CB -0.525 68.446 68.868 0.171 0.000 0.863 207 T HN 0.527 nan 8.240 nan 0.000 0.436 208 A N 0.959 123.834 122.820 0.093 0.000 1.908 208 A HA -0.076 4.245 4.320 0.003 0.000 0.218 208 A C 2.598 180.196 177.584 0.023 0.000 1.181 208 A CA 1.502 53.572 52.037 0.056 0.000 0.627 208 A CB -1.099 17.931 19.000 0.049 0.000 0.818 208 A HN 0.356 nan 8.150 nan 0.000 0.445 209 V N -0.149 119.751 119.914 -0.022 0.000 2.287 209 V HA -0.298 3.824 4.120 0.003 0.000 0.248 209 V C 3.067 179.187 176.094 0.044 0.000 1.053 209 V CA 2.138 64.390 62.300 -0.080 0.000 1.027 209 V CB -1.272 30.401 31.823 -0.250 0.000 0.646 209 V HN 0.636 nan 8.190 nan 0.000 0.447 210 A N -1.024 121.846 122.820 0.083 0.000 1.902 210 A HA -0.280 4.041 4.320 0.003 0.000 0.217 210 A C 2.173 179.793 177.584 0.061 0.000 1.181 210 A CA 1.948 54.021 52.037 0.059 0.000 0.623 210 A CB -0.466 18.550 19.000 0.026 0.000 0.818 210 A HN 0.641 nan 8.150 nan 0.000 0.443 211 Q N -0.457 119.382 119.800 0.065 0.000 2.050 211 Q HA -0.099 4.243 4.340 0.003 0.000 0.202 211 Q C 2.089 178.126 176.000 0.062 0.000 0.980 211 Q CA 1.534 57.372 55.803 0.060 0.000 0.840 211 Q CB -0.349 28.423 28.738 0.057 0.000 0.898 211 Q HN 0.672 nan 8.270 nan 0.000 0.424 212 L N 0.154 121.404 121.223 0.045 0.000 2.046 212 L HA -0.205 4.136 4.340 0.003 0.000 0.208 212 L C 2.495 179.389 176.870 0.040 0.000 1.077 212 L CA 1.067 55.926 54.840 0.032 0.000 0.747 212 L CB -0.577 41.470 42.059 -0.021 0.000 0.896 212 L HN 0.223 nan 8.230 nan 0.000 0.432 213 A N -1.018 121.829 122.820 0.046 0.000 1.873 213 A HA -0.226 4.096 4.320 0.003 0.000 0.215 213 A C 2.539 180.202 177.584 0.132 0.000 1.186 213 A CA 1.937 53.991 52.037 0.028 0.000 0.616 213 A CB -0.789 18.365 19.000 0.256 0.000 0.823 213 A HN 0.347 nan 8.150 nan 0.000 0.442 214 S N -0.398 115.417 115.700 0.191 0.000 2.359 214 S HA -0.251 4.220 4.470 0.003 0.000 0.223 214 S C 1.913 176.628 174.600 0.192 0.000 1.039 214 S CA 1.941 60.272 58.200 0.217 0.000 1.042 214 S CB -0.425 62.852 63.200 0.128 0.000 0.915 214 S HN 0.646 nan 8.310 nan 0.000 0.439 215 E N -0.162 120.125 120.200 0.144 0.000 2.097 215 E HA -0.194 4.158 4.350 0.003 0.000 0.196 215 E C 1.841 178.545 176.600 0.173 0.000 1.000 215 E CA 1.390 57.867 56.400 0.128 0.000 0.804 215 E CB -0.316 29.447 29.700 0.106 0.000 0.740 215 E HN 0.722 nan 8.360 nan 0.000 0.454 216 W N 0.735 122.019 121.300 -0.028 0.000 2.378 216 W HA -0.135 4.526 4.660 0.002 0.000 0.313 216 W C 0.381 176.960 176.519 0.099 0.000 1.197 216 W CA 0.736 58.073 57.345 -0.014 0.000 1.304 216 W CB -0.176 29.156 29.460 -0.213 0.000 1.148 216 W HN -0.063 nan 8.180 nan 0.000 0.494 220 Y N 1.077 121.229 120.300 -0.248 0.000 2.517 220 Y HA 0.326 4.878 4.550 0.003 0.000 0.281 220 Y C 1.084 176.903 175.900 -0.136 0.000 1.125 220 Y CA 0.699 58.632 58.100 -0.278 0.000 1.283 220 Y CB 0.575 38.859 38.460 -0.293 0.000 1.042 220 Y HN 0.139 nan 8.280 nan 0.000 0.547 221 L N 0.784 122.050 121.223 0.071 0.000 3.036 221 L HA 0.271 4.612 4.340 0.003 0.000 0.237 221 L C 0.320 177.181 176.870 -0.015 0.000 1.319 221 L CA -0.002 54.864 54.840 0.044 0.000 1.112 221 L CB -0.184 41.920 42.059 0.076 0.000 1.480 221 L HN 0.020 nan 8.230 nan 0.000 0.506 222 R N 0.000 120.463 120.500 -0.061 0.000 2.786 222 R HA 0.000 4.342 4.340 0.003 0.000 0.208 222 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 222 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 222 R HN 0.000 nan 8.270 nan 0.000 0.535