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 2fb1_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXKNYYSSNP TFYLGIDCII FGFNEGEISL LLLKRNFEPA XGEWSLXGGF DATA SEQUENCE VQKDESVDDA AKRVLAELTG LENVYXEQVG AFGAIDRDPG ERVVSIAYYA DATA SEQUENCE LININEYDRE LVQKHNAYWV NINELPALIF DHPEXVDKAR EXXKQKASVE DATA SEQUENCE PIGFNLLPKL FTLSQLQSLY EAIYGEPXDK RNFRKRVAEX DFIEKTDKID DATA SEQUENCE KLGSKRGAAL YKFNGKAYRK DPKFKL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.565 177.584 -0.031 0.000 1.274 0 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 0 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 3 N N 2.921 121.396 118.700 -0.374 0.000 2.609 3 N HA 0.212 4.952 4.740 0.000 0.000 0.234 3 N C -0.467 174.858 175.510 -0.307 0.000 1.001 3 N CA -0.224 52.656 53.050 -0.284 0.000 0.926 3 N CB 0.239 38.646 38.487 -0.135 0.000 1.130 3 N HN 0.544 nan 8.380 nan 0.000 0.510 4 Y N 1.837 121.969 120.300 -0.281 0.000 2.574 4 Y HA -0.037 4.513 4.550 0.000 0.000 0.294 4 Y C 0.464 176.342 175.900 -0.036 0.000 1.142 4 Y CA 0.787 58.762 58.100 -0.208 0.000 1.314 4 Y CB 0.026 38.323 38.460 -0.271 0.000 0.991 4 Y HN 0.573 nan 8.280 nan 0.000 0.555 5 Y N -1.607 118.764 120.300 0.117 0.000 2.457 5 Y HA 0.080 4.630 4.550 0.000 0.000 0.263 5 Y C 2.255 178.179 175.900 0.040 0.000 1.164 5 Y CA -0.393 57.755 58.100 0.081 0.000 1.274 5 Y CB -0.808 37.695 38.460 0.071 0.000 1.097 5 Y HN 0.115 nan 8.280 nan 0.000 0.523 6 S N -1.455 114.329 115.700 0.139 0.000 2.442 6 S HA -0.144 4.326 4.470 0.000 0.000 0.236 6 S C 1.751 176.381 174.600 0.050 0.000 1.007 6 S CA 1.382 59.621 58.200 0.065 0.000 0.965 6 S CB -0.500 62.706 63.200 0.010 0.000 0.773 6 S HN 0.269 nan 8.310 nan 0.000 0.504 7 S N 2.117 117.857 115.700 0.067 0.000 2.561 7 S HA 0.150 4.620 4.470 0.000 0.000 0.225 7 S C 0.452 175.074 174.600 0.037 0.000 0.977 7 S CA -0.145 58.081 58.200 0.044 0.000 0.926 7 S CB -0.325 62.907 63.200 0.053 0.000 0.769 7 S HN 0.603 nan 8.310 nan 0.000 0.533 8 N N 2.735 121.466 118.700 0.051 0.000 2.487 8 N HA 0.359 5.099 4.740 0.000 0.000 0.292 8 N C -2.607 172.892 175.510 -0.019 0.000 1.108 8 N CA -1.082 51.989 53.050 0.034 0.000 0.956 8 N CB 0.656 39.176 38.487 0.055 0.000 1.176 8 N HN 0.135 nan 8.380 nan 0.000 0.484 9 P HA 0.201 nan 4.420 nan 0.000 0.276 9 P C -0.475 176.619 177.300 -0.344 0.000 1.261 9 P CA -0.222 62.725 63.100 -0.255 0.000 0.800 9 P CB 0.559 32.028 31.700 -0.384 0.000 1.066 10 T N -2.391 111.862 114.554 -0.502 0.000 2.908 10 T HA 0.734 5.084 4.350 0.000 0.000 0.290 10 T C -0.755 173.564 174.700 -0.635 0.000 1.034 10 T CA -0.560 61.315 62.100 -0.375 0.000 1.010 10 T CB 0.837 69.586 68.868 -0.198 0.000 1.068 10 T HN 0.189 nan 8.240 nan 0.000 0.481 11 F N 0.043 119.928 119.950 -0.110 0.000 2.576 11 F HA 0.529 5.056 4.527 0.000 0.000 0.313 11 F C -0.623 175.117 175.800 -0.100 0.000 1.078 11 F CA -1.389 56.543 58.000 -0.113 0.000 0.921 11 F CB 1.479 40.476 39.000 -0.004 0.000 1.232 11 F HN 0.552 nan 8.300 nan 0.000 0.459 12 Y N 2.697 123.163 120.300 0.277 0.000 2.526 12 Y HA 0.274 4.824 4.550 0.000 0.000 0.330 12 Y C 0.123 176.218 175.900 0.324 0.000 1.156 12 Y CA -0.130 58.141 58.100 0.285 0.000 1.419 12 Y CB 0.167 38.806 38.460 0.297 0.000 1.250 12 Y HN 0.300 nan 8.280 nan 0.000 0.540 13 L N 3.953 125.460 121.223 0.473 0.000 2.295 13 L HA 0.497 4.837 4.340 0.000 0.000 0.281 13 L C 0.666 177.692 176.870 0.260 0.000 1.018 13 L CA -0.483 54.543 54.840 0.309 0.000 0.841 13 L CB 0.852 43.050 42.059 0.232 0.000 1.218 13 L HN 0.852 nan 8.230 nan 0.000 0.424 14 G N 4.315 113.178 108.800 0.104 0.000 2.528 14 G HA2 0.569 4.529 3.960 0.000 0.000 0.289 14 G HA3 0.569 4.529 3.960 0.000 0.000 0.289 14 G C -0.507 174.345 174.900 -0.080 0.000 1.192 14 G CA -0.470 44.510 45.100 -0.200 0.000 0.921 14 G HN 0.303 nan 8.290 nan 0.000 0.512 15 I N 0.488 120.964 120.570 -0.156 0.000 2.569 15 I HA 0.421 4.591 4.170 0.000 0.000 0.296 15 I C -0.977 175.091 176.117 -0.081 0.000 1.028 15 I CA -0.551 60.719 61.300 -0.050 0.000 1.082 15 I CB 2.072 40.030 38.000 -0.069 0.000 1.264 15 I HN 0.364 nan 8.210 nan 0.000 0.429 16 D N 4.232 124.614 120.400 -0.031 0.000 2.819 16 D HA 0.359 4.999 4.640 0.000 0.000 0.232 16 D C -1.358 174.903 176.300 -0.066 0.000 1.160 16 D CA -0.038 53.891 54.000 -0.119 0.000 0.858 16 D CB 2.841 43.489 40.800 -0.254 0.000 1.610 16 D HN 0.383 nan 8.370 nan 0.000 0.481 17 C N 2.443 121.675 119.300 -0.114 0.000 2.301 17 C HA 0.456 4.916 4.460 0.000 0.000 0.323 17 C C 0.118 175.042 174.990 -0.110 0.000 1.265 17 C CA -0.733 58.247 59.018 -0.065 0.000 1.503 17 C CB -0.530 27.159 27.740 -0.085 0.000 2.195 17 C HN 0.401 nan 8.230 nan 0.000 0.477 18 I N 4.829 125.368 120.570 -0.050 0.000 2.308 18 I HA 0.283 4.453 4.170 0.000 0.000 0.293 18 I C 0.170 176.213 176.117 -0.123 0.000 1.078 18 I CA 0.449 61.655 61.300 -0.156 0.000 1.292 18 I CB 0.005 37.917 38.000 -0.147 0.000 1.423 18 I HN 0.470 nan 8.210 nan 0.000 0.493 19 I N 6.773 127.218 120.570 -0.208 0.000 2.307 19 I HA 0.310 4.480 4.170 0.000 0.000 0.289 19 I C -0.427 175.671 176.117 -0.031 0.000 1.021 19 I CA -0.384 60.878 61.300 -0.064 0.000 1.224 19 I CB 0.304 38.219 38.000 -0.141 0.000 1.376 19 I HN 0.266 nan 8.210 nan 0.000 0.470 20 F N 3.889 123.974 119.950 0.225 0.000 2.385 20 F HA 0.703 5.230 4.527 0.000 0.000 0.336 20 F C 0.996 176.991 175.800 0.325 0.000 1.100 20 F CA -0.160 57.988 58.000 0.246 0.000 1.116 20 F CB 1.718 40.792 39.000 0.122 0.000 1.166 20 F HN 0.416 nan 8.300 nan 0.000 0.511 21 G N 1.542 110.611 108.800 0.448 0.000 2.694 21 G HA2 0.617 4.577 3.960 0.000 0.000 0.290 21 G HA3 0.617 4.577 3.960 0.000 0.000 0.290 21 G C -2.466 172.453 174.900 0.031 0.000 1.386 21 G CA -0.625 44.497 45.100 0.036 0.000 0.872 21 G HN 0.420 nan 8.290 nan 0.000 0.475 22 F N 1.330 121.147 119.950 -0.221 0.000 2.561 22 F HA 0.714 5.241 4.527 0.000 0.000 0.313 22 F C -0.903 174.779 175.800 -0.198 0.000 1.126 22 F CA -1.008 56.881 58.000 -0.185 0.000 0.918 22 F CB 2.076 40.975 39.000 -0.168 0.000 1.199 22 F HN 0.533 nan 8.300 nan 0.000 0.444 23 N N 4.484 122.568 118.700 -1.028 0.000 2.446 23 N HA 0.146 4.886 4.740 0.000 0.000 0.272 23 N C -1.498 173.561 175.510 -0.751 0.000 1.127 23 N CA -0.396 52.178 53.050 -0.793 0.000 0.896 23 N CB 1.876 40.086 38.487 -0.461 0.000 1.658 23 N HN 0.809 nan 8.380 nan 0.000 0.483 24 E N 1.903 121.776 120.200 -0.545 0.000 2.149 24 E HA -0.266 4.084 4.350 0.000 0.000 0.191 24 E C 0.788 177.187 176.600 -0.335 0.000 1.384 24 E CA 1.113 57.313 56.400 -0.332 0.000 0.698 24 E CB -1.757 27.820 29.700 -0.205 0.000 1.086 24 E HN 1.052 nan 8.360 nan 0.000 0.338 25 G N 0.166 108.697 108.800 -0.449 0.000 2.189 25 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 25 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 25 G C 0.067 174.968 174.900 0.003 0.000 0.975 25 G CA 0.995 46.046 45.100 -0.082 0.000 0.644 25 G HN 0.446 nan 8.290 nan 0.000 0.537 26 E N -0.469 119.593 120.200 -0.230 0.000 2.212 26 E HA 0.671 5.021 4.350 0.000 0.000 0.268 26 E C 0.090 176.703 176.600 0.021 0.000 0.902 26 E CA -0.914 55.450 56.400 -0.060 0.000 0.779 26 E CB 1.874 31.517 29.700 -0.095 0.000 1.172 26 E HN 0.297 nan 8.360 nan 0.000 0.409 27 I N 1.950 122.602 120.570 0.137 0.000 2.428 27 I HA 0.213 4.383 4.170 0.000 0.000 0.289 27 I C -0.160 176.028 176.117 0.119 0.000 1.019 27 I CA -0.007 61.394 61.300 0.168 0.000 1.351 27 I CB 1.143 39.248 38.000 0.174 0.000 1.412 27 I HN 0.411 nan 8.210 nan 0.000 0.513 28 S N 6.307 122.099 115.700 0.154 0.000 2.599 28 S HA 0.691 5.161 4.470 0.000 0.000 0.294 28 S C -0.607 174.210 174.600 0.361 0.000 1.094 28 S CA -0.776 57.560 58.200 0.226 0.000 0.931 28 S CB 2.057 65.412 63.200 0.259 0.000 1.093 28 S HN 0.330 nan 8.310 nan 0.000 0.488 29 L N 1.697 123.054 121.223 0.222 0.000 2.334 29 L HA 0.547 4.887 4.340 0.000 0.000 0.276 29 L C -0.712 176.070 176.870 -0.147 0.000 1.014 29 L CA -0.775 54.071 54.840 0.011 0.000 0.815 29 L CB 1.248 43.203 42.059 -0.174 0.000 1.268 29 L HN 0.403 nan 8.230 nan 0.000 0.428 30 L N 4.179 125.028 121.223 -0.623 0.000 2.290 30 L HA 0.526 4.866 4.340 0.000 0.000 0.284 30 L C -0.888 175.733 176.870 -0.414 0.000 1.078 30 L CA -0.284 53.991 54.840 -0.942 0.000 0.815 30 L CB 0.969 42.151 42.059 -1.460 0.000 1.162 30 L HN 0.524 nan 8.230 nan 0.000 0.435 31 L N 5.178 126.284 121.223 -0.195 0.000 2.409 31 L HA 0.483 4.823 4.340 0.000 0.000 0.262 31 L C -0.717 176.233 176.870 0.133 0.000 0.992 31 L CA -0.787 54.082 54.840 0.049 0.000 0.817 31 L CB 2.430 44.641 42.059 0.255 0.000 1.350 31 L HN 0.479 nan 8.230 nan 0.000 0.411 32 L N 2.180 123.450 121.223 0.080 0.000 2.349 32 L HA 0.355 4.695 4.340 0.000 0.000 0.275 32 L C 0.209 176.967 176.870 -0.186 0.000 1.115 32 L CA -0.291 54.543 54.840 -0.010 0.000 0.820 32 L CB 0.869 42.942 42.059 0.023 0.000 1.135 32 L HN 0.534 nan 8.230 nan 0.000 0.445 33 K N 4.680 124.802 120.400 -0.463 0.000 2.244 33 K HA 0.246 4.566 4.320 0.000 0.000 0.263 33 K C -0.294 176.047 176.600 -0.432 0.000 1.103 33 K CA -0.626 55.131 56.287 -0.883 0.000 0.966 33 K CB 0.343 32.094 32.500 -1.248 0.000 1.429 33 K HN 0.495 nan 8.250 nan 0.000 0.434 34 R N 2.352 122.613 120.500 -0.398 0.000 2.504 34 R HA -0.079 4.261 4.340 0.000 0.000 0.291 34 R C 0.640 176.793 176.300 -0.244 0.000 0.974 34 R CA 0.514 56.409 56.100 -0.342 0.000 1.077 34 R CB -0.009 29.847 30.300 -0.741 0.000 0.926 34 R HN 0.731 nan 8.270 nan 0.000 0.407 35 N N 3.234 121.930 118.700 -0.006 0.000 2.327 35 N HA 0.049 4.789 4.740 0.000 0.000 0.231 35 N C -0.894 174.719 175.510 0.172 0.000 1.130 35 N CA -0.333 52.740 53.050 0.037 0.000 0.845 35 N CB 0.222 38.733 38.487 0.040 0.000 1.073 35 N HN 0.360 nan 8.380 nan 0.000 0.496 36 F N -2.003 117.904 119.950 -0.071 0.000 2.668 36 F HA 0.608 5.135 4.527 0.000 0.000 0.309 36 F C -0.727 175.050 175.800 -0.040 0.000 1.117 36 F CA -1.683 56.289 58.000 -0.047 0.000 0.951 36 F CB 1.051 40.032 39.000 -0.032 0.000 1.323 36 F HN -0.277 nan 8.300 nan 0.000 0.451 37 E N 2.793 123.001 120.200 0.013 0.000 2.313 37 E HA 0.501 4.851 4.350 0.000 0.000 0.272 37 E C -2.477 174.182 176.600 0.098 0.000 1.038 37 E CA -2.177 54.197 56.400 -0.042 0.000 0.863 37 E CB 0.666 30.374 29.700 0.012 0.000 1.060 37 E HN 0.514 nan 8.360 nan 0.000 0.402 38 P HA 0.254 nan 4.420 nan 0.000 0.268 38 P C -0.785 176.400 177.300 -0.191 0.000 1.205 38 P CA 0.145 63.242 63.100 -0.005 0.000 0.771 38 P CB 0.684 32.477 31.700 0.154 0.000 0.858 42 E N -0.569 119.433 120.200 -0.328 0.000 2.232 42 E HA 0.526 4.876 4.350 0.000 0.000 0.265 42 E C -0.980 175.421 176.600 -0.331 0.000 1.001 42 E CA -1.006 55.239 56.400 -0.257 0.000 0.870 42 E CB 1.552 31.134 29.700 -0.197 0.000 1.175 42 E HN 0.226 nan 8.360 nan 0.000 0.407 43 W N 1.271 122.480 121.300 -0.152 0.000 2.365 43 W HA 0.355 5.015 4.660 -0.000 0.000 0.316 43 W C 0.150 176.587 176.519 -0.136 0.000 1.164 43 W CA -0.005 57.270 57.345 -0.118 0.000 1.204 43 W CB 1.428 30.836 29.460 -0.087 0.000 1.213 43 W HN 0.405 nan 8.180 nan 0.000 0.539 44 S N 2.354 118.153 115.700 0.164 0.000 2.588 44 S HA 0.623 5.093 4.470 0.000 0.000 0.269 44 S C -0.810 173.874 174.600 0.140 0.000 1.157 44 S CA -1.034 57.262 58.200 0.160 0.000 0.824 44 S CB 0.505 63.712 63.200 0.012 0.000 1.126 44 S HN 0.391 nan 8.310 nan 0.000 0.464 48 G N -1.803 106.875 108.800 -0.202 0.000 2.494 48 G HA2 0.681 4.641 3.960 0.000 0.000 0.308 48 G HA3 0.681 4.641 3.960 0.000 0.000 0.308 48 G C -2.132 172.515 174.900 -0.421 0.000 1.263 48 G CA -0.649 44.340 45.100 -0.184 0.000 0.840 48 G HN 0.785 nan 8.290 nan 0.000 0.479 49 F N -0.334 119.634 119.950 0.030 0.000 2.565 49 F HA 0.555 5.082 4.527 0.000 0.000 0.313 49 F C 0.413 176.244 175.800 0.052 0.000 1.091 49 F CA -0.826 57.210 58.000 0.061 0.000 0.915 49 F CB 2.515 41.554 39.000 0.065 0.000 1.208 49 F HN 0.268 nan 8.300 nan 0.000 0.453 50 V N 3.762 123.822 119.914 0.244 0.000 2.585 50 V HA 0.094 4.214 4.120 0.000 0.000 0.296 50 V C 0.070 176.265 176.094 0.168 0.000 1.035 50 V CA -0.352 62.046 62.300 0.162 0.000 1.084 50 V CB 0.429 32.335 31.823 0.139 0.000 0.953 50 V HN 0.561 nan 8.190 nan 0.000 0.483 51 Q N 3.453 123.320 119.800 0.112 0.000 2.193 51 Q HA 0.356 4.696 4.340 0.000 0.000 0.246 51 Q C 1.077 177.120 176.000 0.071 0.000 0.959 51 Q CA -0.626 55.230 55.803 0.090 0.000 0.904 51 Q CB 1.007 29.784 28.738 0.064 0.000 1.238 51 Q HN 0.530 nan 8.270 nan 0.000 0.469 52 K N 0.752 121.187 120.400 0.059 0.000 2.160 52 K HA -0.181 4.139 4.320 0.000 0.000 0.206 52 K C 0.586 177.210 176.600 0.040 0.000 1.047 52 K CA 1.708 58.024 56.287 0.048 0.000 0.930 52 K CB 0.167 32.689 32.500 0.037 0.000 0.720 52 K HN 0.579 nan 8.250 nan 0.000 0.450 53 D N 0.178 120.599 120.400 0.035 0.000 2.358 53 D HA -0.030 4.611 4.640 0.000 0.000 0.224 53 D C -0.057 176.258 176.300 0.026 0.000 1.123 53 D CA -0.049 53.967 54.000 0.028 0.000 0.833 53 D CB -0.160 40.653 40.800 0.021 0.000 0.946 53 D HN 0.374 nan 8.370 nan 0.000 0.505 54 E N -0.465 119.754 120.200 0.031 0.000 2.366 54 E HA 0.349 4.699 4.350 0.000 0.000 0.278 54 E C -0.892 175.726 176.600 0.030 0.000 0.923 54 E CA -0.913 55.502 56.400 0.025 0.000 0.761 54 E CB 1.525 31.236 29.700 0.018 0.000 1.231 54 E HN -0.039 nan 8.360 nan 0.000 0.443 55 S N 1.266 116.980 115.700 0.022 0.000 2.600 55 S HA 0.089 4.559 4.470 0.000 0.000 0.265 55 S C 1.226 175.842 174.600 0.025 0.000 1.325 55 S CA -0.316 57.901 58.200 0.028 0.000 1.002 55 S CB 1.276 64.489 63.200 0.021 0.000 0.921 55 S HN 0.458 nan 8.310 nan 0.000 0.554 56 V N 1.461 121.403 119.914 0.047 0.000 2.295 56 V HA -0.150 3.970 4.120 0.000 0.000 0.246 56 V C 2.313 178.409 176.094 0.004 0.000 1.049 56 V CA 2.255 64.593 62.300 0.063 0.000 1.024 56 V CB -1.021 30.875 31.823 0.122 0.000 0.648 56 V HN 0.870 nan 8.190 nan 0.000 0.447 57 D N 0.048 120.460 120.400 0.020 0.000 2.104 57 D HA -0.179 4.461 4.640 0.000 0.000 0.194 57 D C 1.947 178.149 176.300 -0.164 0.000 0.994 57 D CA 1.545 55.501 54.000 -0.073 0.000 0.830 57 D CB -0.357 40.449 40.800 0.010 0.000 0.959 57 D HN 0.410 nan 8.370 nan 0.000 0.452 58 D N 0.198 120.547 120.400 -0.085 0.000 2.144 58 D HA -0.076 4.564 4.640 0.000 0.000 0.199 58 D C 2.003 178.244 176.300 -0.099 0.000 0.984 58 D CA 1.150 55.103 54.000 -0.078 0.000 0.834 58 D CB -0.304 40.475 40.800 -0.035 0.000 0.955 58 D HN 0.134 nan 8.370 nan 0.000 0.465 59 A N 0.944 123.711 122.820 -0.089 0.000 1.940 59 A HA -0.096 4.224 4.320 0.000 0.000 0.219 59 A C 2.291 179.776 177.584 -0.165 0.000 1.176 59 A CA 2.205 54.192 52.037 -0.084 0.000 0.631 59 A CB -0.592 18.387 19.000 -0.035 0.000 0.814 59 A HN 0.245 nan 8.150 nan 0.000 0.446 60 A N -0.365 122.268 122.820 -0.312 0.000 1.930 60 A HA -0.100 4.220 4.320 0.000 0.000 0.217 60 A C 2.103 179.496 177.584 -0.318 0.000 1.175 60 A CA 1.635 53.384 52.037 -0.480 0.000 0.627 60 A CB -0.359 17.912 19.000 -1.214 0.000 0.815 60 A HN 0.534 nan 8.150 nan 0.000 0.443 61 K N -0.631 119.617 120.400 -0.253 0.000 2.026 61 K HA -0.173 4.147 4.320 0.000 0.000 0.208 61 K C 2.392 178.927 176.600 -0.108 0.000 1.048 61 K CA 1.578 57.772 56.287 -0.155 0.000 0.929 61 K CB -0.210 32.221 32.500 -0.116 0.000 0.713 61 K HN 0.501 nan 8.250 nan 0.000 0.439 62 R N 1.086 121.528 120.500 -0.096 0.000 2.083 62 R HA -0.135 4.205 4.340 0.000 0.000 0.237 62 R C 2.061 178.317 176.300 -0.074 0.000 1.137 62 R CA 1.387 57.448 56.100 -0.065 0.000 0.951 62 R CB -0.270 30.002 30.300 -0.046 0.000 0.851 62 R HN -0.024 nan 8.270 nan 0.000 0.434 63 V N 1.363 121.219 119.914 -0.097 0.000 2.407 63 V HA -0.220 3.900 4.120 0.000 0.000 0.248 63 V C 2.236 178.257 176.094 -0.122 0.000 1.055 63 V CA 1.569 63.807 62.300 -0.103 0.000 1.049 63 V CB -0.426 31.328 31.823 -0.114 0.000 0.662 63 V HN 0.382 nan 8.190 nan 0.000 0.455 64 L N 0.658 121.810 121.223 -0.119 0.000 2.109 64 L HA 0.074 4.414 4.340 0.000 0.000 0.207 64 L C 2.359 179.178 176.870 -0.085 0.000 1.086 64 L CA 2.176 56.953 54.840 -0.106 0.000 0.760 64 L CB -0.775 41.232 42.059 -0.087 0.000 0.910 64 L HN 0.182 nan 8.230 nan 0.000 0.437 65 A N -0.842 121.938 122.820 -0.066 0.000 1.929 65 A HA -0.170 4.150 4.320 0.000 0.000 0.216 65 A C 2.166 179.722 177.584 -0.048 0.000 1.176 65 A CA 1.475 53.489 52.037 -0.038 0.000 0.628 65 A CB -0.554 18.432 19.000 -0.024 0.000 0.816 65 A HN 0.561 nan 8.150 nan 0.000 0.444 66 E N -0.899 119.260 120.200 -0.068 0.000 2.118 66 E HA -0.203 4.147 4.350 0.000 0.000 0.195 66 E C 1.865 178.359 176.600 -0.177 0.000 0.992 66 E CA 1.387 57.750 56.400 -0.062 0.000 0.804 66 E CB -0.155 29.520 29.700 -0.041 0.000 0.741 66 E HN 0.526 nan 8.360 nan 0.000 0.458 67 L N -0.055 120.984 121.223 -0.307 0.000 2.162 67 L HA -0.033 4.307 4.340 0.000 0.000 0.205 67 L C 2.178 178.928 176.870 -0.199 0.000 1.086 67 L CA 1.916 56.471 54.840 -0.475 0.000 0.778 67 L CB -0.054 41.720 42.059 -0.475 0.000 0.928 67 L HN 0.157 nan 8.230 nan 0.000 0.446 68 T N -5.725 108.777 114.554 -0.086 0.000 2.971 68 T HA 0.386 4.736 4.350 0.000 0.000 0.252 68 T C 1.483 176.235 174.700 0.086 0.000 1.022 68 T CA 0.377 62.501 62.100 0.038 0.000 0.980 68 T CB 0.438 69.343 68.868 0.062 0.000 1.044 68 T HN 0.459 nan 8.240 nan 0.000 0.501 69 G N 1.707 110.531 108.800 0.039 0.000 2.234 69 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 69 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 69 G C -0.038 174.890 174.900 0.047 0.000 0.987 69 G CA 0.223 45.350 45.100 0.044 0.000 0.625 69 G HN 0.646 nan 8.290 nan 0.000 0.532 70 L N 1.052 122.310 121.223 0.058 0.000 2.331 70 L HA 0.603 4.943 4.340 0.000 0.000 0.278 70 L C 0.616 177.508 176.870 0.036 0.000 1.106 70 L CA -0.322 54.555 54.840 0.062 0.000 0.824 70 L CB 0.941 43.056 42.059 0.093 0.000 1.142 70 L HN 0.259 nan 8.230 nan 0.000 0.443 71 E N 1.513 121.734 120.200 0.035 0.000 2.299 71 E HA 0.325 4.675 4.350 0.000 0.000 0.260 71 E C -0.540 176.079 176.600 0.032 0.000 0.944 71 E CA -0.970 55.443 56.400 0.021 0.000 0.815 71 E CB 1.247 30.956 29.700 0.016 0.000 1.252 71 E HN 0.529 nan 8.360 nan 0.000 0.418 72 N N -0.419 118.294 118.700 0.022 0.000 2.725 72 N HA -0.171 4.569 4.740 0.000 0.000 0.251 72 N C -1.098 174.445 175.510 0.055 0.000 1.031 72 N CA -0.105 52.965 53.050 0.033 0.000 0.720 72 N CB -0.906 37.606 38.487 0.042 0.000 0.930 72 N HN 0.043 nan 8.380 nan 0.000 0.543 73 V N 0.771 120.712 119.914 0.045 0.000 2.644 73 V HA 0.239 4.359 4.120 0.000 0.000 0.295 73 V C 0.628 176.768 176.094 0.076 0.000 1.053 73 V CA -0.579 61.768 62.300 0.079 0.000 0.987 73 V CB 0.972 32.835 31.823 0.068 0.000 1.006 73 V HN 0.224 nan 8.190 nan 0.000 0.472 77 Q N 1.938 121.466 119.800 -0.452 0.000 2.297 77 Q HA 0.224 4.564 4.340 0.000 0.000 0.267 77 Q C 0.328 176.128 176.000 -0.334 0.000 1.006 77 Q CA 0.048 55.378 55.803 -0.788 0.000 0.896 77 Q CB 1.079 29.396 28.738 -0.701 0.000 1.186 77 Q HN 0.363 nan 8.270 nan 0.000 0.392 78 V N 2.851 122.635 119.914 -0.217 0.000 2.795 78 V HA 0.324 4.444 4.120 0.000 0.000 0.243 78 V C 0.727 176.842 176.094 0.034 0.000 1.069 78 V CA 1.144 63.475 62.300 0.051 0.000 1.089 78 V CB 0.525 32.475 31.823 0.213 0.000 0.756 78 V HN 0.964 nan 8.190 nan 0.000 0.471 79 G N -0.968 107.827 108.800 -0.007 0.000 2.336 79 G HA2 0.502 4.462 3.960 0.000 0.000 0.300 79 G HA3 0.502 4.462 3.960 0.000 0.000 0.300 79 G C -1.468 173.409 174.900 -0.038 0.000 1.375 79 G CA -0.180 44.862 45.100 -0.096 0.000 0.885 79 G HN 0.502 nan 8.290 nan 0.000 0.599 80 A N -0.179 122.543 122.820 -0.163 0.000 2.260 80 A HA 0.780 5.100 4.320 0.000 0.000 0.314 80 A C -1.078 176.398 177.584 -0.181 0.000 1.257 80 A CA -0.436 51.566 52.037 -0.058 0.000 0.871 80 A CB 0.121 19.081 19.000 -0.068 0.000 1.166 80 A HN 0.814 nan 8.150 nan 0.000 0.522 81 F N 2.175 122.118 119.950 -0.012 0.000 2.361 81 F HA 0.520 5.047 4.527 0.000 0.000 0.364 81 F C 1.215 177.006 175.800 -0.015 0.000 1.120 81 F CA -0.150 57.848 58.000 -0.002 0.000 1.102 81 F CB 2.024 41.041 39.000 0.028 0.000 1.183 81 F HN 0.621 nan 8.300 nan 0.000 0.476 82 G N 2.031 110.861 108.800 0.050 0.000 3.839 82 G HA2 0.426 4.386 3.960 0.000 0.000 0.286 82 G HA3 0.426 4.386 3.960 0.000 0.000 0.286 82 G C 0.317 175.206 174.900 -0.019 0.000 1.005 82 G CA -0.141 44.947 45.100 -0.020 0.000 0.824 82 G HN 0.825 nan 8.290 nan 0.000 0.489 83 A N 0.344 123.182 122.820 0.029 0.000 2.561 83 A HA 0.321 4.641 4.320 0.000 0.000 0.234 83 A C 1.524 179.117 177.584 0.014 0.000 1.055 83 A CA -0.012 52.039 52.037 0.023 0.000 0.756 83 A CB 0.247 19.277 19.000 0.051 0.000 0.986 83 A HN 0.282 nan 8.150 nan 0.000 0.505 84 I N 0.657 121.233 120.570 0.009 0.000 2.179 84 I HA -0.168 4.002 4.170 0.000 0.000 0.242 84 I C 0.868 176.994 176.117 0.016 0.000 1.088 84 I CA 1.504 62.815 61.300 0.019 0.000 1.357 84 I CB -0.067 37.948 38.000 0.025 0.000 1.051 84 I HN 0.605 nan 8.210 nan 0.000 0.409 85 D N 0.374 120.775 120.400 0.001 0.000 2.587 85 D HA 0.055 4.695 4.640 0.000 0.000 0.233 85 D C 1.624 177.885 176.300 -0.065 0.000 1.213 85 D CA -0.005 53.981 54.000 -0.024 0.000 0.827 85 D CB 0.290 41.081 40.800 -0.015 0.000 1.006 85 D HN 0.475 nan 8.370 nan 0.000 0.490 86 R N 0.035 120.498 120.500 -0.061 0.000 2.090 86 R HA -0.011 4.330 4.340 0.000 0.000 0.228 86 R C 0.659 176.762 176.300 -0.328 0.000 1.110 86 R CA 0.584 56.627 56.100 -0.095 0.000 0.973 86 R CB 0.096 30.401 30.300 0.007 0.000 0.869 86 R HN -0.147 nan 8.270 nan 0.000 0.440 87 D N 1.634 121.816 120.400 -0.363 0.000 2.373 87 D HA 0.150 4.790 4.640 0.000 0.000 0.227 87 D C -1.628 174.435 176.300 -0.396 0.000 1.091 87 D CA -2.754 50.839 54.000 -0.679 0.000 0.840 87 D CB 1.875 42.444 40.800 -0.386 0.000 1.060 87 D HN -0.021 nan 8.370 nan 0.000 0.502 88 P HA -0.006 nan 4.420 nan 0.000 0.226 88 P C 1.203 178.449 177.300 -0.089 0.000 1.153 88 P CA 0.416 63.412 63.100 -0.174 0.000 0.777 88 P CB 0.394 32.024 31.700 -0.117 0.000 0.794 89 G N -0.842 107.904 108.800 -0.090 0.000 2.408 89 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 89 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 89 G C 0.402 175.309 174.900 0.012 0.000 1.156 89 G CA 0.505 45.597 45.100 -0.013 0.000 0.793 89 G HN 0.363 nan 8.290 nan 0.000 0.535 90 E N -2.329 117.882 120.200 0.019 0.000 2.409 90 E HA 0.464 4.814 4.350 0.000 0.000 0.280 90 E C -1.133 175.542 176.600 0.126 0.000 1.079 90 E CA -0.871 55.586 56.400 0.094 0.000 0.840 90 E CB 0.893 30.663 29.700 0.117 0.000 1.309 90 E HN -0.015 nan 8.360 nan 0.000 0.447 91 R N 1.482 122.104 120.500 0.204 0.000 2.288 91 R HA 0.500 4.840 4.340 0.000 0.000 0.330 91 R C -1.394 175.114 176.300 0.347 0.000 1.069 91 R CA 0.016 56.260 56.100 0.239 0.000 0.941 91 R CB 0.129 30.602 30.300 0.289 0.000 0.998 91 R HN 0.246 nan 8.270 nan 0.000 0.452 92 V N 5.668 125.736 119.914 0.257 0.000 2.531 92 V HA 0.356 4.477 4.120 0.000 0.000 0.301 92 V C -0.640 175.569 176.094 0.191 0.000 1.034 92 V CA -0.975 61.511 62.300 0.310 0.000 0.865 92 V CB 2.146 34.142 31.823 0.289 0.000 0.995 92 V HN 0.467 nan 8.190 nan 0.000 0.424 93 V N 3.803 123.823 119.914 0.177 0.000 2.383 93 V HA 0.515 4.635 4.120 0.000 0.000 0.275 93 V C 0.362 176.535 176.094 0.132 0.000 1.036 93 V CA 0.024 62.379 62.300 0.093 0.000 0.889 93 V CB 1.681 33.493 31.823 -0.019 0.000 0.985 93 V HN 0.906 nan 8.190 nan 0.000 0.459 94 S N 6.019 121.808 115.700 0.148 0.000 2.472 94 S HA 0.725 5.195 4.470 0.000 0.000 0.303 94 S C -0.752 173.966 174.600 0.197 0.000 1.099 94 S CA -0.646 57.638 58.200 0.140 0.000 1.077 94 S CB 0.955 64.222 63.200 0.110 0.000 1.031 94 S HN 0.520 nan 8.310 nan 0.000 0.487 95 I N 3.870 124.541 120.570 0.168 0.000 2.355 95 I HA 0.480 4.650 4.170 0.000 0.000 0.288 95 I C 0.314 176.560 176.117 0.215 0.000 0.999 95 I CA -0.649 60.766 61.300 0.192 0.000 1.163 95 I CB 1.411 39.527 38.000 0.193 0.000 1.316 95 I HN 0.730 nan 8.210 nan 0.000 0.454 96 A N 6.612 129.544 122.820 0.187 0.000 2.309 96 A HA 0.701 5.021 4.320 0.000 0.000 0.298 96 A C -1.219 176.401 177.584 0.060 0.000 1.165 96 A CA -0.076 52.040 52.037 0.131 0.000 0.821 96 A CB 0.295 19.336 19.000 0.068 0.000 1.102 96 A HN 0.577 nan 8.150 nan 0.000 0.500 97 Y N 0.125 120.433 120.300 0.013 0.000 2.587 97 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 97 Y C -0.126 175.818 175.900 0.074 0.000 1.065 97 Y CA -0.583 57.514 58.100 -0.003 0.000 1.126 97 Y CB 1.586 40.003 38.460 -0.072 0.000 1.279 97 Y HN 0.742 nan 8.280 nan 0.000 0.489 98 Y N -0.135 120.288 120.300 0.206 0.000 2.524 98 Y HA 0.957 5.507 4.550 0.000 0.000 0.344 98 Y C -1.266 174.773 175.900 0.232 0.000 1.012 98 Y CA -2.011 56.227 58.100 0.231 0.000 1.068 98 Y CB 1.345 40.031 38.460 0.376 0.000 1.249 98 Y HN 0.669 nan 8.280 nan 0.000 0.468 99 A N 4.081 127.199 122.820 0.498 0.000 2.449 99 A HA 0.723 5.043 4.320 0.000 0.000 0.302 99 A C -1.816 176.096 177.584 0.547 0.000 1.048 99 A CA -0.978 51.273 52.037 0.356 0.000 0.708 99 A CB 1.160 20.267 19.000 0.179 0.000 1.274 99 A HN 0.843 nan 8.150 nan 0.000 0.410 100 L N 3.534 125.044 121.223 0.479 0.000 2.272 100 L HA 0.626 4.966 4.340 0.000 0.000 0.289 100 L C -0.338 176.695 176.870 0.273 0.000 1.032 100 L CA -0.421 54.640 54.840 0.369 0.000 0.810 100 L CB 0.880 43.085 42.059 0.243 0.000 1.205 100 L HN 0.766 nan 8.230 nan 0.000 0.422 101 I N -0.325 120.406 120.570 0.268 0.000 2.785 101 I HA 0.510 4.680 4.170 0.000 0.000 0.302 101 I C -0.338 175.889 176.117 0.183 0.000 1.069 101 I CA -0.868 60.570 61.300 0.230 0.000 1.045 101 I CB 2.063 40.227 38.000 0.273 0.000 1.236 101 I HN 0.376 nan 8.210 nan 0.000 0.429 102 N N 4.837 123.632 118.700 0.158 0.000 2.406 102 N HA 0.101 4.841 4.740 0.000 0.000 0.265 102 N C 0.705 176.304 175.510 0.149 0.000 1.203 102 N CA 0.012 53.139 53.050 0.128 0.000 0.945 102 N CB 0.747 39.307 38.487 0.121 0.000 1.165 102 N HN 0.851 nan 8.380 nan 0.000 0.485 103 I N 2.973 123.572 120.570 0.048 0.000 2.800 103 I HA -0.191 3.979 4.170 0.000 0.000 0.266 103 I C 0.493 176.694 176.117 0.140 0.000 1.249 103 I CA 0.810 62.090 61.300 -0.033 0.000 1.458 103 I CB -0.116 37.605 38.000 -0.464 0.000 1.093 103 I HN 0.506 nan 8.210 nan 0.000 0.466 104 N N 0.615 119.365 118.700 0.083 0.000 2.322 104 N HA -0.068 4.672 4.740 0.000 0.000 0.194 104 N C 0.973 176.489 175.510 0.010 0.000 1.126 104 N CA 0.298 53.368 53.050 0.033 0.000 0.845 104 N CB 0.555 39.054 38.487 0.020 0.000 0.976 104 N HN 0.320 nan 8.380 nan 0.000 0.475 105 E N -0.048 120.207 120.200 0.093 0.000 2.606 105 E HA 0.040 4.390 4.350 0.000 0.000 0.224 105 E C -0.411 176.243 176.600 0.090 0.000 0.930 105 E CA -0.302 56.140 56.400 0.070 0.000 1.125 105 E CB 0.202 29.967 29.700 0.109 0.000 1.123 105 E HN 0.338 nan 8.360 nan 0.000 0.522 106 Y N -0.267 120.108 120.300 0.126 0.000 2.336 106 Y HA 0.390 4.940 4.550 0.000 0.000 0.331 106 Y C 0.423 176.380 175.900 0.097 0.000 1.211 106 Y CA -1.322 56.856 58.100 0.131 0.000 1.346 106 Y CB 0.364 38.953 38.460 0.214 0.000 1.271 106 Y HN -0.238 nan 8.280 nan 0.000 0.538 107 D N 2.986 123.470 120.400 0.139 0.000 2.389 107 D HA -0.021 4.619 4.640 0.000 0.000 0.263 107 D C 0.663 177.022 176.300 0.099 0.000 1.255 107 D CA 0.326 54.360 54.000 0.055 0.000 0.914 107 D CB 0.501 41.354 40.800 0.088 0.000 1.116 107 D HN 0.791 nan 8.370 nan 0.000 0.502 108 R N 2.125 122.588 120.500 -0.062 0.000 2.237 108 R HA -0.104 4.236 4.340 0.000 0.000 0.219 108 R C 1.577 177.944 176.300 0.112 0.000 1.080 108 R CA 1.105 57.229 56.100 0.039 0.000 0.995 108 R CB 0.288 30.551 30.300 -0.062 0.000 0.875 108 R HN 0.622 nan 8.270 nan 0.000 0.462 109 E N -1.214 119.031 120.200 0.075 0.000 2.465 109 E HA -0.022 4.328 4.350 0.000 0.000 0.209 109 E C 1.351 177.997 176.600 0.077 0.000 0.951 109 E CA -0.171 56.268 56.400 0.064 0.000 0.997 109 E CB -0.015 29.708 29.700 0.037 0.000 1.025 109 E HN 0.033 nan 8.360 nan 0.000 0.500 110 L N 2.096 123.376 121.223 0.095 0.000 2.079 110 L HA -0.140 4.200 4.340 0.000 0.000 0.210 110 L C 2.576 179.546 176.870 0.166 0.000 1.081 110 L CA 1.641 56.559 54.840 0.131 0.000 0.752 110 L CB -0.419 41.699 42.059 0.098 0.000 0.896 110 L HN 0.344 nan 8.230 nan 0.000 0.433 111 V N -2.372 117.609 119.914 0.112 0.000 2.548 111 V HA -0.244 3.876 4.120 0.000 0.000 0.249 111 V C 2.157 178.242 176.094 -0.014 0.000 1.055 111 V CA 1.398 63.713 62.300 0.025 0.000 1.065 111 V CB -0.386 31.404 31.823 -0.055 0.000 0.681 111 V HN 0.576 nan 8.190 nan 0.000 0.462 112 Q N -0.024 119.781 119.800 0.008 0.000 2.079 112 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 112 Q C 2.340 178.317 176.000 -0.037 0.000 0.974 112 Q CA 1.807 57.583 55.803 -0.044 0.000 0.840 112 Q CB -0.165 28.571 28.738 -0.003 0.000 0.898 112 Q HN 0.582 nan 8.270 nan 0.000 0.430 113 K N 0.105 120.506 120.400 0.001 0.000 2.089 113 K HA -0.197 4.123 4.320 0.000 0.000 0.210 113 K C 1.309 177.828 176.600 -0.135 0.000 1.048 113 K CA 1.505 57.760 56.287 -0.052 0.000 0.926 113 K CB -0.083 32.399 32.500 -0.029 0.000 0.714 113 K HN 0.277 nan 8.250 nan 0.000 0.448 114 H N -1.219 117.802 119.070 -0.081 0.000 2.539 114 H HA 0.182 4.738 4.556 0.000 0.000 0.269 114 H C -0.124 175.136 175.328 -0.113 0.000 0.980 114 H CA 0.263 56.265 56.048 -0.077 0.000 1.152 114 H CB 0.152 29.863 29.762 -0.085 0.000 1.407 114 H HN 0.198 nan 8.280 nan 0.000 0.564 115 N N 0.118 118.768 118.700 -0.083 0.000 2.725 115 N HA -0.199 4.542 4.740 0.000 0.000 0.251 115 N C -0.932 174.360 175.510 -0.363 0.000 1.031 115 N CA 0.582 53.511 53.050 -0.202 0.000 0.720 115 N CB -0.939 37.500 38.487 -0.081 0.000 0.930 115 N HN 0.516 nan 8.380 nan 0.000 0.543 116 A N 0.410 122.947 122.820 -0.472 0.000 2.311 116 A HA 0.803 5.123 4.320 0.000 0.000 0.334 116 A C -0.889 176.306 177.584 -0.648 0.000 1.139 116 A CA -0.331 51.471 52.037 -0.392 0.000 0.830 116 A CB 0.940 19.772 19.000 -0.280 0.000 1.234 116 A HN 0.301 nan 8.150 nan 0.000 0.483 117 Y N -1.708 118.579 120.300 -0.022 0.000 2.513 117 Y HA 0.394 4.944 4.550 0.000 0.000 0.340 117 Y C -1.093 174.749 175.900 -0.098 0.000 1.055 117 Y CA -0.512 57.608 58.100 0.034 0.000 1.020 117 Y CB 1.285 39.903 38.460 0.262 0.000 1.301 117 Y HN 0.786 nan 8.280 nan 0.000 0.453 118 W N 3.502 124.876 121.300 0.123 0.000 2.303 118 W HA 0.517 5.177 4.660 -0.000 0.000 0.318 118 W C -0.260 176.270 176.519 0.018 0.000 1.362 118 W CA -0.351 57.006 57.345 0.019 0.000 1.234 118 W CB 1.015 30.461 29.460 -0.024 0.000 1.248 118 W HN 0.311 nan 8.180 nan 0.000 0.546 119 V N 5.930 125.961 119.914 0.196 0.000 2.709 119 V HA 0.381 4.501 4.120 0.000 0.000 0.308 119 V C -0.202 175.915 176.094 0.038 0.000 1.062 119 V CA -1.221 61.108 62.300 0.047 0.000 0.901 119 V CB 1.607 33.345 31.823 -0.142 0.000 1.003 119 V HN 0.551 nan 8.190 nan 0.000 0.425 120 N N 3.811 122.515 118.700 0.007 0.000 2.294 120 N HA -0.016 4.724 4.740 0.000 0.000 0.263 120 N C 1.171 176.673 175.510 -0.013 0.000 1.281 120 N CA 0.861 53.912 53.050 0.002 0.000 0.846 120 N CB 0.751 39.224 38.487 -0.023 0.000 1.061 120 N HN 0.790 nan 8.380 nan 0.000 0.478 121 I N 1.781 122.360 120.570 0.016 0.000 2.567 121 I HA -0.158 4.012 4.170 0.000 0.000 0.257 121 I C 1.385 177.494 176.117 -0.013 0.000 1.184 121 I CA 1.078 62.380 61.300 0.004 0.000 1.451 121 I CB -0.329 37.702 38.000 0.052 0.000 1.089 121 I HN 0.373 nan 8.210 nan 0.000 0.441 122 N N 1.128 119.821 118.700 -0.011 0.000 2.412 122 N HA 0.005 4.745 4.740 0.000 0.000 0.184 122 N C 0.323 175.809 175.510 -0.040 0.000 1.101 122 N CA 0.540 53.578 53.050 -0.019 0.000 0.881 122 N CB 0.074 38.555 38.487 -0.010 0.000 0.969 122 N HN 0.617 nan 8.380 nan 0.000 0.459 123 E N 0.664 120.828 120.200 -0.059 0.000 3.858 123 E HA 0.154 4.504 4.350 0.000 0.000 0.208 123 E C -0.745 175.772 176.600 -0.138 0.000 1.041 123 E CA -0.373 55.975 56.400 -0.086 0.000 1.368 123 E CB 0.654 30.308 29.700 -0.078 0.000 1.176 123 E HN -0.033 nan 8.360 nan 0.000 0.448 124 L N 2.746 123.886 121.223 -0.140 0.000 2.439 124 L HA 0.223 4.563 4.340 0.000 0.000 0.269 124 L C -1.481 175.233 176.870 -0.260 0.000 1.179 124 L CA -1.769 52.949 54.840 -0.205 0.000 0.828 124 L CB -0.389 41.582 42.059 -0.146 0.000 1.106 124 L HN 0.135 nan 8.230 nan 0.000 0.467 125 P HA 0.176 nan 4.420 nan 0.000 0.272 125 P C -1.085 176.077 177.300 -0.229 0.000 1.240 125 P CA -0.657 62.181 63.100 -0.436 0.000 0.791 125 P CB 0.405 31.512 31.700 -0.989 0.000 0.978 126 A N 1.687 124.431 122.820 -0.127 0.000 2.511 126 A HA 0.307 4.627 4.320 0.000 0.000 0.242 126 A C 0.304 177.882 177.584 -0.011 0.000 1.069 126 A CA -0.010 51.996 52.037 -0.051 0.000 0.763 126 A CB -0.724 18.265 19.000 -0.019 0.000 1.001 126 A HN 0.473 nan 8.150 nan 0.000 0.498 127 L N 3.018 124.236 121.223 -0.008 0.000 2.330 127 L HA 0.561 4.901 4.340 0.000 0.000 0.271 127 L C 0.482 177.315 176.870 -0.062 0.000 1.013 127 L CA -0.880 53.963 54.840 0.006 0.000 0.816 127 L CB 1.454 43.536 42.059 0.038 0.000 1.287 127 L HN 0.803 nan 8.230 nan 0.000 0.435 128 I N -1.733 118.715 120.570 -0.203 0.000 3.138 128 I HA 0.380 4.550 4.170 0.000 0.000 0.288 128 I C 0.334 176.269 176.117 -0.303 0.000 1.148 128 I CA -0.416 60.674 61.300 -0.350 0.000 1.315 128 I CB 0.287 37.823 38.000 -0.773 0.000 1.426 128 I HN 0.552 nan 8.210 nan 0.000 0.615 129 F N 1.016 120.836 119.950 -0.216 0.000 2.183 129 F HA -0.326 4.201 4.527 0.000 0.000 0.318 129 F C 1.172 176.907 175.800 -0.108 0.000 0.302 129 F CA 1.026 58.912 58.000 -0.189 0.000 0.912 129 F CB -1.756 37.056 39.000 -0.313 0.000 4.134 129 F HN 0.905 nan 8.300 nan 0.000 0.138 130 D N -0.367 120.148 120.400 0.191 0.000 2.427 130 D HA 0.129 4.769 4.640 0.000 0.000 0.224 130 D C 1.168 177.536 176.300 0.114 0.000 1.157 130 D CA 0.464 54.535 54.000 0.119 0.000 0.828 130 D CB -1.208 39.655 40.800 0.105 0.000 0.974 130 D HN 0.761 nan 8.370 nan 0.000 0.498 131 H N 0.474 119.532 119.070 -0.020 0.000 2.421 131 H HA -0.029 4.527 4.556 0.000 0.000 0.298 131 H C -0.664 174.609 175.328 -0.092 0.000 1.087 131 H CA 0.879 56.869 56.048 -0.097 0.000 1.330 131 H CB -0.584 29.127 29.762 -0.085 0.000 1.388 131 H HN 0.279 nan 8.280 nan 0.000 0.526 132 P HA -0.109 nan 4.420 nan 0.000 0.218 132 P C 0.727 178.041 177.300 0.022 0.000 1.149 132 P CA 0.933 64.049 63.100 0.027 0.000 0.817 132 P CB 0.122 31.837 31.700 0.025 0.000 0.785 136 D N 1.112 121.538 120.400 0.042 0.000 2.104 136 D HA -0.188 4.452 4.640 0.000 0.000 0.194 136 D C 1.857 178.210 176.300 0.087 0.000 0.994 136 D CA 1.897 55.934 54.000 0.063 0.000 0.830 136 D CB 0.004 40.841 40.800 0.061 0.000 0.959 136 D HN 0.420 nan 8.370 nan 0.000 0.452 137 K N 0.213 120.687 120.400 0.123 0.000 2.097 137 K HA -0.047 4.273 4.320 0.000 0.000 0.205 137 K C 1.985 178.666 176.600 0.135 0.000 1.050 137 K CA 1.051 57.428 56.287 0.149 0.000 0.938 137 K CB 0.008 32.656 32.500 0.248 0.000 0.718 137 K HN 0.033 nan 8.250 nan 0.000 0.442 138 A N 1.251 124.160 122.820 0.149 0.000 1.930 138 A HA -0.135 4.185 4.320 0.000 0.000 0.217 138 A C 2.046 179.655 177.584 0.043 0.000 1.175 138 A CA 1.104 53.235 52.037 0.156 0.000 0.627 138 A CB -0.371 18.778 19.000 0.248 0.000 0.815 138 A HN 0.253 nan 8.150 nan 0.000 0.443 139 R N 0.622 121.199 120.500 0.129 0.000 2.080 139 R HA -0.126 4.214 4.340 0.000 0.000 0.236 139 R C 1.073 177.353 176.300 -0.034 0.000 1.137 139 R CA 1.515 57.660 56.100 0.075 0.000 0.943 139 R CB -0.414 29.951 30.300 0.107 0.000 0.846 139 R HN 0.886 nan 8.270 nan 0.000 0.431 144 Q N 1.878 121.690 119.800 0.020 0.000 2.016 144 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 144 Q C 1.685 177.720 176.000 0.058 0.000 0.978 144 Q CA 2.163 57.985 55.803 0.033 0.000 0.833 144 Q CB 0.076 28.830 28.738 0.027 0.000 0.895 144 Q HN 0.153 nan 8.270 nan 0.000 0.427 145 K N 0.134 120.564 120.400 0.050 0.000 2.097 145 K HA -0.010 4.310 4.320 0.000 0.000 0.205 145 K C 1.745 178.362 176.600 0.029 0.000 1.050 145 K CA 1.388 57.712 56.287 0.061 0.000 0.938 145 K CB -0.416 32.147 32.500 0.106 0.000 0.718 145 K HN 0.164 nan 8.250 nan 0.000 0.442 146 A N 0.175 123.000 122.820 0.008 0.000 2.119 146 A HA -0.074 4.246 4.320 0.000 0.000 0.217 146 A C 2.041 179.795 177.584 0.283 0.000 1.153 146 A CA 1.555 53.590 52.037 -0.003 0.000 0.692 146 A CB -0.672 18.240 19.000 -0.147 0.000 0.799 146 A HN 0.534 nan 8.150 nan 0.000 0.458 147 S N -1.537 114.357 115.700 0.322 0.000 2.446 147 S HA 0.036 4.506 4.470 0.000 0.000 0.225 147 S C 1.391 176.230 174.600 0.398 0.000 1.016 147 S CA 1.087 59.531 58.200 0.406 0.000 0.943 147 S CB -0.081 63.221 63.200 0.170 0.000 0.786 147 S HN 0.328 nan 8.310 nan 0.000 0.508 148 V N 0.676 120.761 119.914 0.285 0.000 3.578 148 V HA 0.419 4.539 4.120 0.000 0.000 0.290 148 V C -0.075 176.201 176.094 0.303 0.000 1.376 148 V CA 0.166 62.637 62.300 0.285 0.000 1.083 148 V CB 0.027 31.949 31.823 0.165 0.000 0.911 148 V HN 0.424 nan 8.190 nan 0.000 0.433 149 E N 0.725 120.986 120.200 0.102 0.000 2.390 149 E HA 0.348 4.698 4.350 0.000 0.000 0.277 149 E C -2.714 173.296 176.600 -0.985 0.000 0.939 149 E CA -1.712 54.540 56.400 -0.247 0.000 0.769 149 E CB 2.692 32.320 29.700 -0.121 0.000 1.251 149 E HN -0.089 nan 8.360 nan 0.000 0.450 150 P HA 0.114 nan 4.420 nan 0.000 0.228 150 P C 0.532 177.364 177.300 -0.780 0.000 1.748 150 P CA 0.062 62.382 63.100 -1.300 0.000 0.909 150 P CB -0.208 30.815 31.700 -1.129 0.000 1.882 151 I N 0.852 121.014 120.570 -0.681 0.000 2.584 151 I HA 0.037 4.207 4.170 0.000 0.000 0.255 151 I C 2.399 178.176 176.117 -0.566 0.000 1.145 151 I CA 1.035 61.951 61.300 -0.641 0.000 1.462 151 I CB -1.140 36.517 38.000 -0.573 0.000 1.102 151 I HN 0.093 nan 8.210 nan 0.000 0.433 152 G N -0.439 108.017 108.800 -0.573 0.000 2.479 152 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 152 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 152 G C 1.489 176.014 174.900 -0.625 0.000 1.115 152 G CA 0.424 45.132 45.100 -0.653 0.000 0.757 152 G HN 0.336 nan 8.290 nan 0.000 0.560 153 F N 1.247 120.908 119.950 -0.482 0.000 2.365 153 F HA 0.009 4.536 4.527 0.000 0.000 0.300 153 F C 2.369 177.994 175.800 -0.291 0.000 1.090 153 F CA 0.648 58.382 58.000 -0.444 0.000 1.408 153 F CB -0.102 38.538 39.000 -0.601 0.000 1.060 153 F HN 0.101 nan 8.300 nan 0.000 0.534 154 N N 0.397 119.008 118.700 -0.149 0.000 2.453 154 N HA -0.090 4.650 4.740 0.000 0.000 0.183 154 N C 1.687 177.188 175.510 -0.015 0.000 1.041 154 N CA 0.871 53.886 53.050 -0.058 0.000 0.900 154 N CB -0.164 38.281 38.487 -0.070 0.000 0.961 154 N HN 0.356 nan 8.380 nan 0.000 0.443 155 L N 0.288 121.455 121.223 -0.093 0.000 2.558 155 L HA 0.186 4.526 4.340 0.000 0.000 0.225 155 L C 0.586 177.463 176.870 0.013 0.000 1.128 155 L CA 0.217 55.032 54.840 -0.042 0.000 0.868 155 L CB 0.109 42.087 42.059 -0.137 0.000 1.006 155 L HN -0.027 nan 8.230 nan 0.000 0.454 156 L N 0.178 121.395 121.223 -0.010 0.000 2.334 156 L HA 0.454 4.794 4.340 0.000 0.000 0.272 156 L C -2.054 174.919 176.870 0.171 0.000 1.020 156 L CA -2.048 52.840 54.840 0.080 0.000 0.812 156 L CB 1.582 43.622 42.059 -0.031 0.000 1.264 156 L HN -0.223 nan 8.230 nan 0.000 0.439 157 P HA 0.024 nan 4.420 nan 0.000 0.273 157 P C -0.009 177.479 177.300 0.315 0.000 1.250 157 P CA -0.417 62.815 63.100 0.220 0.000 0.793 157 P CB 0.918 32.731 31.700 0.188 0.000 1.011 158 K N 0.241 120.787 120.400 0.243 0.000 2.074 158 K HA -0.083 4.237 4.320 0.000 0.000 0.209 158 K C 0.451 177.220 176.600 0.281 0.000 1.048 158 K CA 1.241 57.681 56.287 0.256 0.000 0.926 158 K CB -0.345 32.252 32.500 0.161 0.000 0.713 158 K HN 0.368 nan 8.250 nan 0.000 0.444 159 L N 2.075 123.414 121.223 0.193 0.000 2.282 159 L HA 0.399 4.739 4.340 0.000 0.000 0.288 159 L C -0.724 176.253 176.870 0.177 0.000 1.033 159 L CA -1.208 53.674 54.840 0.071 0.000 0.807 159 L CB 0.988 43.058 42.059 0.018 0.000 1.209 159 L HN 0.079 nan 8.230 nan 0.000 0.423 160 F N -0.025 120.057 119.950 0.220 0.000 2.626 160 F HA 0.784 5.311 4.527 0.000 0.000 0.311 160 F C 0.001 175.963 175.800 0.270 0.000 1.088 160 F CA -1.008 57.127 58.000 0.225 0.000 0.949 160 F CB 1.258 40.406 39.000 0.248 0.000 1.322 160 F HN 0.392 nan 8.300 nan 0.000 0.461 161 T N -0.407 114.406 114.554 0.432 0.000 2.927 161 T HA 0.452 4.802 4.350 0.000 0.000 0.281 161 T C 0.903 175.828 174.700 0.374 0.000 0.998 161 T CA -0.857 61.457 62.100 0.357 0.000 1.019 161 T CB 1.311 70.327 68.868 0.247 0.000 1.061 161 T HN 0.810 nan 8.240 nan 0.000 0.518 162 L N 0.867 122.212 121.223 0.203 0.000 2.042 162 L HA -0.113 4.227 4.340 0.000 0.000 0.210 162 L C 3.126 180.110 176.870 0.190 0.000 1.076 162 L CA 1.274 56.200 54.840 0.143 0.000 0.749 162 L CB -0.977 41.092 42.059 0.017 0.000 0.893 162 L HN 0.762 nan 8.230 nan 0.000 0.432 163 S N -0.305 115.487 115.700 0.153 0.000 2.365 163 S HA -0.290 4.180 4.470 0.000 0.000 0.225 163 S C 1.957 176.621 174.600 0.107 0.000 1.039 163 S CA 1.653 59.915 58.200 0.104 0.000 1.033 163 S CB -0.252 63.005 63.200 0.095 0.000 0.887 163 S HN 0.492 nan 8.310 nan 0.000 0.447 164 Q N 0.292 120.196 119.800 0.174 0.000 2.079 164 Q HA 0.047 4.387 4.340 0.000 0.000 0.200 164 Q C 2.297 178.357 176.000 0.101 0.000 0.974 164 Q CA 0.820 56.743 55.803 0.199 0.000 0.840 164 Q CB -0.277 28.621 28.738 0.268 0.000 0.898 164 Q HN 0.424 nan 8.270 nan 0.000 0.430 165 L N 0.821 122.119 121.223 0.125 0.000 2.012 165 L HA -0.305 4.035 4.340 0.000 0.000 0.210 165 L C 2.675 179.560 176.870 0.025 0.000 1.073 165 L CA 1.780 56.650 54.840 0.049 0.000 0.748 165 L CB -0.340 41.847 42.059 0.215 0.000 0.891 165 L HN 0.416 nan 8.230 nan 0.000 0.431 166 Q N -1.116 118.626 119.800 -0.097 0.000 2.084 166 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 166 Q C 2.276 178.072 176.000 -0.340 0.000 0.978 166 Q CA 2.132 57.554 55.803 -0.636 0.000 0.844 166 Q CB -0.049 28.262 28.738 -0.712 0.000 0.898 166 Q HN 0.395 nan 8.270 nan 0.000 0.426 167 S N -0.149 115.462 115.700 -0.149 0.000 2.399 167 S HA -0.133 4.337 4.470 0.000 0.000 0.231 167 S C 1.790 176.320 174.600 -0.118 0.000 1.022 167 S CA 0.970 59.148 58.200 -0.036 0.000 0.983 167 S CB -0.290 62.990 63.200 0.135 0.000 0.803 167 S HN 0.457 nan 8.310 nan 0.000 0.480 168 L N 0.693 121.650 121.223 -0.444 0.000 1.976 168 L HA 0.007 4.347 4.340 0.000 0.000 0.209 168 L C 1.862 178.285 176.870 -0.746 0.000 1.071 168 L CA 2.032 56.229 54.840 -1.071 0.000 0.746 168 L CB -1.273 40.053 42.059 -1.221 0.000 0.890 168 L HN 0.367 nan 8.230 nan 0.000 0.432 169 Y N 0.444 120.409 120.300 -0.559 0.000 2.333 169 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 169 Y C 2.552 178.139 175.900 -0.521 0.000 1.144 169 Y CA 1.755 59.510 58.100 -0.576 0.000 1.228 169 Y CB -0.278 37.984 38.460 -0.328 0.000 0.985 169 Y HN 0.398 nan 8.280 nan 0.000 0.542 170 E N -0.643 119.414 120.200 -0.239 0.000 2.150 170 E HA -0.156 4.194 4.350 0.000 0.000 0.193 170 E C 2.328 178.847 176.600 -0.136 0.000 0.985 170 E CA 0.755 57.071 56.400 -0.140 0.000 0.814 170 E CB -0.160 29.476 29.700 -0.106 0.000 0.752 170 E HN 0.470 nan 8.360 nan 0.000 0.466 171 A N 1.109 123.815 122.820 -0.189 0.000 1.897 171 A HA -0.109 4.211 4.320 0.000 0.000 0.215 171 A C 2.130 179.592 177.584 -0.203 0.000 1.181 171 A CA 0.788 52.752 52.037 -0.123 0.000 0.620 171 A CB -0.445 18.553 19.000 -0.003 0.000 0.821 171 A HN 0.122 nan 8.150 nan 0.000 0.443 172 I N -1.646 118.656 120.570 -0.448 0.000 2.361 172 I HA -0.235 3.935 4.170 0.000 0.000 0.251 172 I C 1.848 177.853 176.117 -0.186 0.000 1.133 172 I CA 1.242 62.249 61.300 -0.489 0.000 1.413 172 I CB -0.273 37.190 38.000 -0.895 0.000 1.073 172 I HN 0.388 nan 8.210 nan 0.000 0.424 173 Y N 0.266 120.510 120.300 -0.093 0.000 2.507 173 Y HA 0.347 4.897 4.550 0.000 0.000 0.263 173 Y C 1.899 177.780 175.900 -0.032 0.000 1.093 173 Y CA -0.175 57.898 58.100 -0.045 0.000 1.285 173 Y CB -0.613 37.840 38.460 -0.011 0.000 1.115 173 Y HN 0.205 nan 8.280 nan 0.000 0.533 174 G N 1.312 110.165 108.800 0.088 0.000 2.182 174 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 174 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 174 G C -0.175 174.755 174.900 0.050 0.000 1.042 174 G CA 0.399 45.528 45.100 0.048 0.000 0.775 174 G HN 0.490 nan 8.290 nan 0.000 0.501 175 E N -0.787 119.450 120.200 0.061 0.000 2.372 175 E HA 0.664 5.014 4.350 0.000 0.000 0.279 175 E C -2.755 173.860 176.600 0.025 0.000 0.946 175 E CA -2.221 54.204 56.400 0.042 0.000 0.769 175 E CB 1.961 31.691 29.700 0.050 0.000 1.230 175 E HN 0.108 nan 8.360 nan 0.000 0.442 179 K N 2.747 123.169 120.400 0.037 0.000 2.063 179 K HA -0.138 4.182 4.320 0.000 0.000 0.208 179 K C 1.788 178.460 176.600 0.118 0.000 1.048 179 K CA 1.253 57.577 56.287 0.061 0.000 0.928 179 K CB 0.143 32.663 32.500 0.032 0.000 0.713 179 K HN 0.342 nan 8.250 nan 0.000 0.442 180 R N 0.852 121.399 120.500 0.077 0.000 2.088 180 R HA -0.116 4.224 4.340 0.000 0.000 0.232 180 R C 2.122 178.460 176.300 0.064 0.000 1.136 180 R CA 2.187 58.324 56.100 0.062 0.000 0.926 180 R CB -0.337 29.986 30.300 0.038 0.000 0.837 180 R HN 0.542 nan 8.270 nan 0.000 0.429 181 N N -0.163 118.576 118.700 0.065 0.000 2.398 181 N HA -0.132 4.608 4.740 0.000 0.000 0.188 181 N C 1.503 177.042 175.510 0.049 0.000 1.122 181 N CA 0.377 53.451 53.050 0.039 0.000 0.866 181 N CB 0.023 38.524 38.487 0.022 0.000 0.970 181 N HN 0.239 nan 8.380 nan 0.000 0.462 182 F N 2.037 121.961 119.950 -0.043 0.000 2.187 182 F HA 0.175 4.702 4.527 0.000 0.000 0.295 182 F C 2.447 178.203 175.800 -0.073 0.000 1.091 182 F CA 0.532 58.493 58.000 -0.064 0.000 1.308 182 F CB -0.073 38.895 39.000 -0.055 0.000 1.030 182 F HN -0.117 nan 8.300 nan 0.000 0.487 183 R N 1.057 121.599 120.500 0.071 0.000 2.200 183 R HA -0.168 4.172 4.340 0.000 0.000 0.234 183 R C 2.192 178.415 176.300 -0.128 0.000 1.127 183 R CA 1.459 57.542 56.100 -0.029 0.000 0.989 183 R CB -0.418 29.921 30.300 0.064 0.000 0.869 183 R HN 0.422 nan 8.270 nan 0.000 0.459 184 K N -0.628 119.698 120.400 -0.123 0.000 2.141 184 K HA -0.036 4.284 4.320 0.000 0.000 0.202 184 K C 1.934 178.430 176.600 -0.174 0.000 1.045 184 K CA 0.527 56.747 56.287 -0.112 0.000 0.971 184 K CB 0.037 32.499 32.500 -0.063 0.000 0.795 184 K HN -0.082 nan 8.250 nan 0.000 0.459 185 R N 0.574 120.933 120.500 -0.235 0.000 2.133 185 R HA -0.117 4.223 4.340 0.000 0.000 0.247 185 R C 2.120 178.216 176.300 -0.340 0.000 1.151 185 R CA 1.681 57.608 56.100 -0.289 0.000 0.971 185 R CB -0.335 29.755 30.300 -0.351 0.000 0.866 185 R HN 0.073 nan 8.270 nan 0.000 0.447 186 V N 0.062 119.726 119.914 -0.418 0.000 2.548 186 V HA -0.165 3.955 4.120 0.000 0.000 0.249 186 V C 2.193 178.153 176.094 -0.224 0.000 1.055 186 V CA 1.655 63.742 62.300 -0.353 0.000 1.065 186 V CB -0.462 31.115 31.823 -0.411 0.000 0.681 186 V HN 0.473 nan 8.190 nan 0.000 0.462 187 A N 0.676 123.392 122.820 -0.173 0.000 1.845 187 A HA -0.148 4.172 4.320 0.000 0.000 0.215 187 A C 1.445 178.955 177.584 -0.123 0.000 1.195 187 A CA 1.374 53.350 52.037 -0.101 0.000 0.616 187 A CB -0.371 18.587 19.000 -0.069 0.000 0.832 187 A HN 0.710 nan 8.150 nan 0.000 0.443 191 F N -0.753 119.188 119.950 -0.015 0.000 2.765 191 F HA 0.452 4.979 4.527 0.000 0.000 0.302 191 F C 0.482 176.161 175.800 -0.201 0.000 1.111 191 F CA -0.480 57.433 58.000 -0.145 0.000 1.359 191 F CB -0.223 38.674 39.000 -0.172 0.000 1.097 191 F HN -0.091 nan 8.300 nan 0.000 0.577 192 I N 2.005 122.525 120.570 -0.083 0.000 2.310 192 I HA 0.192 4.362 4.170 0.000 0.000 0.287 192 I C -0.344 175.836 176.117 0.105 0.000 1.073 192 I CA -0.290 61.075 61.300 0.109 0.000 1.216 192 I CB 0.515 38.615 38.000 0.167 0.000 1.415 192 I HN 0.077 nan 8.210 nan 0.000 0.480 193 E N 5.873 126.120 120.200 0.078 0.000 2.259 193 E HA 0.197 4.547 4.350 0.000 0.000 0.281 193 E C -0.207 176.379 176.600 -0.023 0.000 1.027 193 E CA -0.559 55.853 56.400 0.019 0.000 0.838 193 E CB 1.346 31.025 29.700 -0.034 0.000 1.066 193 E HN 0.334 nan 8.360 nan 0.000 0.401 194 K N 1.951 122.266 120.400 -0.142 0.000 2.350 194 K HA 0.124 4.444 4.320 0.000 0.000 0.279 194 K C -0.379 176.005 176.600 -0.360 0.000 1.027 194 K CA 0.220 56.170 56.287 -0.561 0.000 0.969 194 K CB 0.826 33.058 32.500 -0.447 0.000 0.954 194 K HN 0.373 nan 8.250 nan 0.000 0.474 195 T N 1.797 116.103 114.554 -0.412 0.000 2.949 195 T HA 0.135 4.485 4.350 0.000 0.000 0.287 195 T C -0.056 174.523 174.700 -0.201 0.000 1.034 195 T CA -0.671 61.287 62.100 -0.238 0.000 1.018 195 T CB 1.058 69.804 68.868 -0.204 0.000 1.135 195 T HN 0.535 nan 8.240 nan 0.000 0.532 196 D N 1.181 121.504 120.400 -0.129 0.000 2.336 196 D HA 0.168 4.808 4.640 0.000 0.000 0.228 196 D C 0.054 176.307 176.300 -0.078 0.000 1.120 196 D CA 0.369 54.310 54.000 -0.098 0.000 0.839 196 D CB 0.386 41.144 40.800 -0.070 0.000 0.932 196 D HN 0.308 nan 8.370 nan 0.000 0.509 197 K N 0.702 121.050 120.400 -0.087 0.000 2.156 197 K HA 0.428 4.748 4.320 0.000 0.000 0.250 197 K C 0.098 176.667 176.600 -0.052 0.000 0.955 197 K CA -0.877 55.376 56.287 -0.057 0.000 0.855 197 K CB 2.435 34.908 32.500 -0.046 0.000 1.101 197 K HN -0.086 nan 8.250 nan 0.000 0.434 198 I N -1.148 119.407 120.570 -0.024 0.000 2.846 198 I HA 0.422 4.592 4.170 0.000 0.000 0.307 198 I C -0.961 175.164 176.117 0.013 0.000 1.053 198 I CA -0.855 60.442 61.300 -0.005 0.000 1.050 198 I CB 1.702 39.703 38.000 0.002 0.000 1.239 198 I HN 0.529 nan 8.210 nan 0.000 0.439 199 D N 3.407 123.826 120.400 0.032 0.000 2.277 199 D HA 0.402 5.042 4.640 0.000 0.000 0.249 199 D C -0.983 175.338 176.300 0.034 0.000 1.134 199 D CA 0.088 54.112 54.000 0.042 0.000 0.863 199 D CB 0.733 41.573 40.800 0.066 0.000 1.143 199 D HN 0.425 nan 8.370 nan 0.000 0.458 200 K N 3.159 123.576 120.400 0.027 0.000 2.339 200 K HA 0.458 4.778 4.320 0.000 0.000 0.264 200 K C -0.758 175.854 176.600 0.021 0.000 0.986 200 K CA -0.518 55.782 56.287 0.022 0.000 0.866 200 K CB 1.597 34.107 32.500 0.016 0.000 1.103 200 K HN 0.275 nan 8.250 nan 0.000 0.441 201 L N 3.007 124.243 121.223 0.021 0.000 2.506 201 L HA 0.518 4.858 4.340 0.000 0.000 0.247 201 L C 0.287 177.164 176.870 0.013 0.000 1.141 201 L CA 0.231 55.080 54.840 0.016 0.000 0.973 201 L CB 0.775 42.844 42.059 0.017 0.000 1.319 201 L HN 0.873 nan 8.230 nan 0.000 0.455 202 G N 0.481 109.288 108.800 0.011 0.000 2.592 202 G HA2 -0.195 3.765 3.960 0.000 0.000 0.684 202 G HA3 -0.195 3.765 3.960 0.000 0.000 0.684 202 G C 0.545 175.450 174.900 0.009 0.000 1.291 202 G CA -0.201 44.904 45.100 0.009 0.000 0.891 202 G HN 0.498 nan 8.290 nan 0.000 0.544 203 S N -1.014 114.690 115.700 0.008 0.000 2.515 203 S HA 0.049 4.519 4.470 0.000 0.000 0.231 203 S C 1.519 176.124 174.600 0.008 0.000 0.987 203 S CA 1.744 59.949 58.200 0.007 0.000 0.936 203 S CB -0.009 63.194 63.200 0.006 0.000 0.766 203 S HN 0.725 nan 8.310 nan 0.000 0.528 204 K N 0.157 120.562 120.400 0.009 0.000 2.402 204 K HA 0.301 4.621 4.320 0.000 0.000 0.204 204 K C -0.029 176.579 176.600 0.013 0.000 1.056 204 K CA -0.112 56.181 56.287 0.010 0.000 1.069 204 K CB 0.714 33.219 32.500 0.009 0.000 0.888 204 K HN 0.209 nan 8.250 nan 0.000 0.546 205 R N 0.603 121.112 120.500 0.015 0.000 2.437 205 R HA 0.546 4.886 4.340 0.000 0.000 0.310 205 R C -0.527 175.786 176.300 0.023 0.000 0.955 205 R CA -0.744 55.368 56.100 0.020 0.000 0.851 205 R CB 1.977 32.289 30.300 0.020 0.000 1.161 205 R HN 0.071 nan 8.270 nan 0.000 0.446 206 G N 0.715 109.531 108.800 0.027 0.000 2.746 206 G HA2 0.677 4.638 3.960 0.000 0.000 0.297 206 G HA3 0.677 4.638 3.960 0.000 0.000 0.297 206 G C -1.741 173.184 174.900 0.041 0.000 1.426 206 G CA -0.470 44.648 45.100 0.030 0.000 0.989 206 G HN 0.649 nan 8.290 nan 0.000 0.520 207 A N 0.323 123.174 122.820 0.051 0.000 2.520 207 A HA 0.944 5.264 4.320 0.000 0.000 0.298 207 A C 0.235 177.863 177.584 0.073 0.000 1.051 207 A CA 0.023 52.104 52.037 0.073 0.000 0.690 207 A CB 1.324 20.382 19.000 0.096 0.000 1.281 207 A HN 2.400 nan 8.150 nan 0.000 0.402 208 A N 1.212 124.080 122.820 0.080 0.000 2.520 208 A HA 0.530 4.850 4.320 0.000 0.000 0.235 208 A C -0.177 177.446 177.584 0.065 0.000 1.065 208 A CA 0.390 52.442 52.037 0.024 0.000 0.764 208 A CB -0.185 18.803 19.000 -0.019 0.000 1.002 208 A HN 0.914 nan 8.150 nan 0.000 0.502 209 L N 1.545 122.716 121.223 -0.086 0.000 2.329 209 L HA 0.526 4.867 4.340 0.000 0.000 0.279 209 L C -0.990 175.717 176.870 -0.272 0.000 1.014 209 L CA -0.538 54.263 54.840 -0.065 0.000 0.814 209 L CB 1.358 43.377 42.059 -0.068 0.000 1.257 209 L HN 0.759 nan 8.230 nan 0.000 0.424 210 Y N 1.576 121.623 120.300 -0.423 0.000 2.602 210 Y HA 0.591 5.141 4.550 0.000 0.000 0.330 210 Y C -0.080 175.345 175.900 -0.792 0.000 1.114 210 Y CA -1.086 56.703 58.100 -0.517 0.000 1.182 210 Y CB 1.523 39.739 38.460 -0.407 0.000 1.305 210 Y HN 0.342 nan 8.280 nan 0.000 0.502 211 K N 1.293 121.551 120.400 -0.237 0.000 2.513 211 K HA 0.333 4.653 4.320 0.000 0.000 0.251 211 K C -1.878 174.815 176.600 0.155 0.000 0.939 211 K CA -0.658 55.593 56.287 -0.059 0.000 0.793 211 K CB 1.317 33.799 32.500 -0.029 0.000 1.241 211 K HN 0.573 nan 8.250 nan 0.000 0.431 212 F N 4.776 124.818 119.950 0.154 0.000 2.504 212 F HA 0.132 4.659 4.527 0.000 0.000 0.369 212 F C 1.213 177.014 175.800 0.001 0.000 1.082 212 F CA 0.080 58.042 58.000 -0.064 0.000 1.216 212 F CB 0.732 39.412 39.000 -0.534 0.000 1.108 212 F HN 0.678 nan 8.300 nan 0.000 0.554 213 N N 3.665 122.005 118.700 -0.600 0.000 2.290 213 N HA 0.008 4.748 4.740 0.000 0.000 0.179 213 N C 1.693 177.002 175.510 -0.336 0.000 1.016 213 N CA 1.410 54.267 53.050 -0.321 0.000 0.871 213 N CB 0.043 38.426 38.487 -0.173 0.000 0.987 213 N HN 1.005 nan 8.380 nan 0.000 0.431 214 G N 1.623 109.978 108.800 -0.743 0.000 4.655 214 G HA2 -0.378 3.582 3.960 0.000 0.000 0.220 214 G HA3 -0.378 3.582 3.960 0.000 0.000 0.220 214 G C 1.249 176.133 174.900 -0.027 0.000 1.403 214 G CA 0.689 45.691 45.100 -0.162 0.000 0.931 214 G HN 0.422 nan 8.290 nan 0.000 0.654 215 K N 1.173 121.558 120.400 -0.026 0.000 2.057 215 K HA 0.223 4.543 4.320 0.000 0.000 0.206 215 K C 3.072 179.667 176.600 -0.009 0.000 1.050 215 K CA 1.459 57.747 56.287 0.002 0.000 0.935 215 K CB -0.343 32.160 32.500 0.005 0.000 0.715 215 K HN 0.582 nan 8.250 nan 0.000 0.439 216 A N 1.384 124.191 122.820 -0.023 0.000 1.859 216 A HA -0.211 4.109 4.320 0.000 0.000 0.217 216 A C 0.967 178.581 177.584 0.050 0.000 1.198 216 A CA 0.981 53.031 52.037 0.021 0.000 0.629 216 A CB -0.953 18.074 19.000 0.045 0.000 0.830 216 A HN 0.400 nan 8.150 nan 0.000 0.446 217 Y N 1.087 121.307 120.300 -0.133 0.000 2.811 217 Y HA 0.083 4.633 4.550 0.000 0.000 0.334 217 Y C 1.471 177.295 175.900 -0.128 0.000 1.247 217 Y CA 1.528 59.460 58.100 -0.281 0.000 1.526 217 Y CB 0.305 38.340 38.460 -0.707 0.000 1.284 217 Y HN 0.661 nan 8.280 nan 0.000 0.586 218 R N 1.479 121.592 120.500 -0.645 0.000 2.983 218 R HA -0.204 4.136 4.340 0.000 0.000 0.416 218 R C 0.526 176.713 176.300 -0.189 0.000 0.410 218 R CA 1.090 56.953 56.100 -0.395 0.000 1.434 218 R CB -1.477 28.733 30.300 -0.150 0.000 1.951 218 R HN 0.552 nan 8.270 nan 0.000 0.289 219 K N 1.499 121.826 120.400 -0.122 0.000 2.148 219 K HA -0.044 4.276 4.320 0.000 0.000 0.204 219 K C -0.216 176.341 176.600 -0.072 0.000 1.050 219 K CA 1.936 58.183 56.287 -0.066 0.000 0.942 219 K CB -0.160 32.324 32.500 -0.027 0.000 0.724 219 K HN 0.752 nan 8.250 nan 0.000 0.446 220 D N -0.656 119.684 120.400 -0.101 0.000 2.616 220 D HA 0.154 4.794 4.640 0.000 0.000 0.238 220 D C -2.789 173.373 176.300 -0.230 0.000 1.354 220 D CA -1.885 52.053 54.000 -0.103 0.000 0.970 220 D CB 1.687 42.477 40.800 -0.017 0.000 1.369 220 D HN -0.252 nan 8.370 nan 0.000 0.585 221 P HA 0.122 nan 4.420 nan 0.000 0.225 221 P C -0.478 176.752 177.300 -0.116 0.000 1.768 221 P CA -0.309 62.405 63.100 -0.644 0.000 0.943 221 P CB 0.077 31.541 31.700 -0.395 0.000 1.936 222 K N 1.157 121.618 120.400 0.103 0.000 2.997 222 K HA 0.199 4.519 4.320 0.000 0.000 0.249 222 K C -0.446 176.456 176.600 0.504 0.000 1.284 222 K CA -0.658 55.793 56.287 0.273 0.000 1.245 222 K CB -0.343 32.279 32.500 0.203 0.000 1.670 222 K HN 0.186 nan 8.250 nan 0.000 0.385 223 F N 1.542 121.775 119.950 0.470 0.000 2.420 223 F HA 0.295 4.822 4.527 0.000 0.000 0.352 223 F C -0.282 175.672 175.800 0.257 0.000 1.108 223 F CA -0.352 57.928 58.000 0.467 0.000 1.162 223 F CB 0.713 39.933 39.000 0.366 0.000 1.118 223 F HN -0.110 nan 8.300 nan 0.000 0.510 224 K N 6.860 127.011 120.400 -0.415 0.000 2.739 224 K HA 0.440 4.760 4.320 0.000 0.000 0.288 224 K C -2.046 174.239 176.600 -0.524 0.000 1.142 224 K CA -0.408 55.706 56.287 -0.288 0.000 1.060 224 K CB 0.804 33.270 32.500 -0.057 0.000 1.338 224 K HN 0.645 nan 8.250 nan 0.000 0.514 225 L N 0.000 120.857 121.223 -0.611 0.000 2.949 225 L HA 0.000 4.340 4.340 0.000 0.000 0.249 225 L CA 0.000 54.595 54.840 -0.408 0.000 0.813 225 L CB 0.000 41.660 42.059 -0.665 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502