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_C 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 0.000 177.609 177.584 0.041 0.000 1.274 0 A CA 0.000 52.051 52.037 0.024 0.000 0.836 0 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 N N -0.678 118.084 118.700 0.103 0.000 2.118 3 N HA 0.226 4.966 4.740 0.000 0.000 0.226 3 N C 1.238 176.783 175.510 0.059 0.000 1.305 3 N CA 0.682 53.775 53.050 0.072 0.000 0.890 3 N CB -0.138 38.374 38.487 0.041 0.000 1.118 3 N HN 0.496 nan 8.380 nan 0.000 0.511 4 Y N 0.275 120.531 120.300 -0.073 0.000 2.163 4 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 4 Y C 1.797 177.558 175.900 -0.231 0.000 1.136 4 Y CA 2.017 59.994 58.100 -0.205 0.000 1.147 4 Y CB -0.203 38.045 38.460 -0.354 0.000 0.987 4 Y HN 0.356 nan 8.280 nan 0.000 0.509 5 Y N 0.110 120.376 120.300 -0.055 0.000 2.138 5 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 5 Y C 2.960 178.791 175.900 -0.114 0.000 1.115 5 Y CA 1.658 59.677 58.100 -0.135 0.000 1.105 5 Y CB -1.159 37.309 38.460 0.013 0.000 1.004 5 Y HN 0.171 nan 8.280 nan 0.000 0.494 6 S N -0.337 115.433 115.700 0.116 0.000 2.595 6 S HA -0.108 4.362 4.470 0.000 0.000 0.235 6 S C 1.583 176.176 174.600 -0.011 0.000 0.974 6 S CA 0.684 58.911 58.200 0.044 0.000 0.942 6 S CB -0.934 62.295 63.200 0.049 0.000 0.766 6 S HN 0.435 nan 8.310 nan 0.000 0.536 7 S N 1.135 116.814 115.700 -0.036 0.000 2.650 7 S HA 0.176 4.646 4.470 0.000 0.000 0.219 7 S C 0.313 174.873 174.600 -0.067 0.000 0.960 7 S CA -0.571 57.598 58.200 -0.052 0.000 0.925 7 S CB -0.387 62.781 63.200 -0.055 0.000 0.775 7 S HN 0.462 nan 8.310 nan 0.000 0.525 8 N N 2.782 121.440 118.700 -0.071 0.000 2.335 8 N HA 0.504 5.244 4.740 0.000 0.000 0.304 8 N C -2.774 172.682 175.510 -0.090 0.000 1.135 8 N CA -1.235 51.774 53.050 -0.067 0.000 0.817 8 N CB 1.577 40.026 38.487 -0.064 0.000 1.294 8 N HN 0.213 nan 8.380 nan 0.000 0.497 9 P HA 0.199 nan 4.420 nan 0.000 0.276 9 P C -0.519 176.551 177.300 -0.383 0.000 1.261 9 P CA -0.165 62.753 63.100 -0.303 0.000 0.800 9 P CB 0.512 31.957 31.700 -0.424 0.000 1.066 10 T N -2.284 111.953 114.554 -0.528 0.000 2.908 10 T HA 0.732 5.082 4.350 0.000 0.000 0.290 10 T C -0.731 173.562 174.700 -0.680 0.000 1.034 10 T CA -0.583 61.278 62.100 -0.398 0.000 1.010 10 T CB 0.807 69.549 68.868 -0.210 0.000 1.068 10 T HN 0.203 nan 8.240 nan 0.000 0.481 11 F N -0.048 119.853 119.950 -0.081 0.000 2.577 11 F HA 0.527 5.054 4.527 -0.000 0.000 0.318 11 F C -0.544 175.236 175.800 -0.032 0.000 1.065 11 F CA -1.476 56.472 58.000 -0.086 0.000 0.929 11 F CB 1.320 40.328 39.000 0.012 0.000 1.237 11 F HN 0.526 nan 8.300 nan 0.000 0.468 12 Y N 2.581 123.042 120.300 0.269 0.000 2.620 12 Y HA 0.158 4.708 4.550 0.000 0.000 0.330 12 Y C 0.223 176.328 175.900 0.341 0.000 1.186 12 Y CA -0.044 58.216 58.100 0.267 0.000 1.467 12 Y CB 0.077 38.691 38.460 0.258 0.000 1.262 12 Y HN 0.317 nan 8.280 nan 0.000 0.550 13 L N 4.189 125.717 121.223 0.509 0.000 2.277 13 L HA 0.450 4.790 4.340 0.000 0.000 0.284 13 L C 0.762 177.815 176.870 0.305 0.000 1.028 13 L CA -0.454 54.595 54.840 0.347 0.000 0.835 13 L CB 0.514 42.722 42.059 0.248 0.000 1.215 13 L HN 0.831 nan 8.230 nan 0.000 0.425 14 G N 4.857 113.741 108.800 0.140 0.000 2.537 14 G HA2 0.524 4.484 3.960 0.000 0.000 0.273 14 G HA3 0.524 4.484 3.960 0.000 0.000 0.273 14 G C -0.445 174.401 174.900 -0.091 0.000 1.189 14 G CA -0.452 44.529 45.100 -0.199 0.000 0.881 14 G HN 0.360 nan 8.290 nan 0.000 0.535 15 I N 0.775 121.238 120.570 -0.179 0.000 2.545 15 I HA 0.384 4.554 4.170 0.000 0.000 0.292 15 I C -1.145 174.913 176.117 -0.099 0.000 1.040 15 I CA -0.608 60.658 61.300 -0.055 0.000 1.068 15 I CB 2.131 40.092 38.000 -0.065 0.000 1.251 15 I HN 0.347 nan 8.210 nan 0.000 0.424 16 D N 4.607 124.976 120.400 -0.053 0.000 2.780 16 D HA 0.398 5.038 4.640 0.000 0.000 0.242 16 D C -1.197 175.052 176.300 -0.084 0.000 1.135 16 D CA -0.030 53.888 54.000 -0.137 0.000 0.859 16 D CB 2.846 43.482 40.800 -0.274 0.000 1.530 16 D HN 0.403 nan 8.370 nan 0.000 0.493 17 C N 2.201 121.429 119.300 -0.119 0.000 2.351 17 C HA 0.525 4.985 4.460 0.000 0.000 0.326 17 C C 0.194 175.102 174.990 -0.137 0.000 1.272 17 C CA -0.733 58.241 59.018 -0.074 0.000 1.650 17 C CB -0.134 27.559 27.740 -0.079 0.000 2.257 17 C HN 0.432 nan 8.230 nan 0.000 0.505 18 I N 4.088 124.598 120.570 -0.101 0.000 2.297 18 I HA 0.338 4.508 4.170 0.000 0.000 0.291 18 I C 0.003 175.975 176.117 -0.242 0.000 1.033 18 I CA 0.305 61.462 61.300 -0.239 0.000 1.253 18 I CB 0.301 38.144 38.000 -0.261 0.000 1.396 18 I HN 0.483 nan 8.210 nan 0.000 0.476 19 I N 6.992 127.394 120.570 -0.279 0.000 2.330 19 I HA 0.295 4.465 4.170 0.000 0.000 0.286 19 I C -0.460 175.616 176.117 -0.069 0.000 1.025 19 I CA -0.414 60.806 61.300 -0.133 0.000 1.197 19 I CB 0.192 38.098 38.000 -0.155 0.000 1.358 19 I HN 0.265 nan 8.210 nan 0.000 0.467 20 F N 3.920 123.980 119.950 0.184 0.000 2.399 20 F HA 0.632 5.159 4.527 -0.000 0.000 0.342 20 F C 1.109 177.098 175.800 0.316 0.000 1.106 20 F CA -0.040 58.087 58.000 0.212 0.000 1.196 20 F CB 1.287 40.345 39.000 0.097 0.000 1.163 20 F HN 0.408 nan 8.300 nan 0.000 0.547 21 G N 1.621 110.726 108.800 0.509 0.000 2.672 21 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 21 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 21 G C -2.450 172.518 174.900 0.114 0.000 1.375 21 G CA -0.638 44.554 45.100 0.154 0.000 0.890 21 G HN 0.437 nan 8.290 nan 0.000 0.476 22 F N 1.426 121.281 119.950 -0.158 0.000 2.573 22 F HA 0.701 5.228 4.527 0.000 0.000 0.316 22 F C -1.015 174.691 175.800 -0.157 0.000 1.148 22 F CA -0.950 56.969 58.000 -0.136 0.000 0.940 22 F CB 2.068 40.990 39.000 -0.129 0.000 1.214 22 F HN 0.540 nan 8.300 nan 0.000 0.448 23 N N 4.450 122.500 118.700 -1.084 0.000 2.431 23 N HA 0.154 4.894 4.740 0.000 0.000 0.275 23 N C -1.479 173.554 175.510 -0.795 0.000 1.091 23 N CA -0.353 52.199 53.050 -0.830 0.000 0.922 23 N CB 1.718 39.930 38.487 -0.458 0.000 1.666 23 N HN 0.745 nan 8.380 nan 0.000 0.484 24 E N 2.106 121.954 120.200 -0.588 0.000 2.183 24 E HA -0.238 4.112 4.350 0.000 0.000 0.196 24 E C 0.842 177.265 176.600 -0.294 0.000 1.364 24 E CA 1.439 57.642 56.400 -0.329 0.000 0.700 24 E CB -1.724 27.856 29.700 -0.199 0.000 1.106 24 E HN 1.071 nan 8.360 nan 0.000 0.347 25 G N -0.063 108.540 108.800 -0.328 0.000 2.205 25 G HA2 -0.348 3.612 3.960 0.000 0.000 0.261 25 G HA3 -0.348 3.612 3.960 0.000 0.000 0.261 25 G C 0.095 175.023 174.900 0.046 0.000 0.980 25 G CA 0.788 45.882 45.100 -0.011 0.000 0.632 25 G HN 0.410 nan 8.290 nan 0.000 0.533 26 E N -0.533 119.552 120.200 -0.190 0.000 2.256 26 E HA 0.696 5.046 4.350 0.000 0.000 0.267 26 E C -0.203 176.417 176.600 0.033 0.000 0.892 26 E CA -0.915 55.461 56.400 -0.039 0.000 0.775 26 E CB 2.038 31.689 29.700 -0.082 0.000 1.207 26 E HN 0.279 nan 8.360 nan 0.000 0.420 27 I N 1.681 122.345 120.570 0.157 0.000 2.353 27 I HA 0.305 4.475 4.170 0.000 0.000 0.293 27 I C -0.227 175.991 176.117 0.168 0.000 0.992 27 I CA -0.161 61.261 61.300 0.204 0.000 1.268 27 I CB 1.447 39.566 38.000 0.200 0.000 1.387 27 I HN 0.367 nan 8.210 nan 0.000 0.478 28 S N 5.974 121.807 115.700 0.222 0.000 2.599 28 S HA 0.668 5.138 4.470 0.000 0.000 0.287 28 S C -0.629 174.197 174.600 0.377 0.000 1.105 28 S CA -0.716 57.649 58.200 0.275 0.000 0.899 28 S CB 2.022 65.421 63.200 0.332 0.000 1.100 28 S HN 0.328 nan 8.310 nan 0.000 0.482 29 L N 1.795 123.145 121.223 0.212 0.000 2.331 29 L HA 0.527 4.867 4.340 0.000 0.000 0.275 29 L C -0.653 176.130 176.870 -0.145 0.000 1.022 29 L CA -0.754 54.087 54.840 0.000 0.000 0.812 29 L CB 1.147 43.117 42.059 -0.147 0.000 1.257 29 L HN 0.417 nan 8.230 nan 0.000 0.435 30 L N 4.506 125.402 121.223 -0.545 0.000 2.295 30 L HA 0.416 4.756 4.340 0.000 0.000 0.288 30 L C -0.651 175.972 176.870 -0.411 0.000 1.079 30 L CA -0.200 54.096 54.840 -0.906 0.000 0.830 30 L CB 0.513 41.816 42.059 -1.259 0.000 1.200 30 L HN 0.504 nan 8.230 nan 0.000 0.438 31 L N 4.637 125.755 121.223 -0.175 0.000 2.322 31 L HA 0.531 4.871 4.340 0.000 0.000 0.269 31 L C -0.449 176.480 176.870 0.099 0.000 1.012 31 L CA -0.859 54.007 54.840 0.044 0.000 0.815 31 L CB 2.071 44.290 42.059 0.266 0.000 1.295 31 L HN 0.431 nan 8.230 nan 0.000 0.438 32 L N 1.705 122.971 121.223 0.072 0.000 2.292 32 L HA 0.378 4.718 4.340 0.000 0.000 0.284 32 L C 0.053 176.802 176.870 -0.202 0.000 1.065 32 L CA -0.372 54.455 54.840 -0.021 0.000 0.806 32 L CB 1.114 43.181 42.059 0.012 0.000 1.175 32 L HN 0.503 nan 8.230 nan 0.000 0.431 33 K N 4.656 124.754 120.400 -0.504 0.000 2.257 33 K HA 0.248 4.568 4.320 0.000 0.000 0.270 33 K C -0.227 176.090 176.600 -0.471 0.000 1.098 33 K CA -0.601 55.115 56.287 -0.950 0.000 0.943 33 K CB 0.333 32.042 32.500 -1.319 0.000 1.316 33 K HN 0.472 nan 8.250 nan 0.000 0.447 34 R N 2.584 122.824 120.500 -0.432 0.000 2.494 34 R HA -0.099 4.241 4.340 0.000 0.000 0.291 34 R C 0.621 176.747 176.300 -0.290 0.000 0.953 34 R CA 0.701 56.561 56.100 -0.401 0.000 1.098 34 R CB 0.015 29.909 30.300 -0.678 0.000 0.911 34 R HN 0.788 nan 8.270 nan 0.000 0.407 35 N N 3.028 121.672 118.700 -0.094 0.000 2.238 35 N HA 0.041 4.781 4.740 0.000 0.000 0.222 35 N C -0.675 174.890 175.510 0.091 0.000 1.133 35 N CA -0.317 52.723 53.050 -0.018 0.000 0.854 35 N CB 0.378 38.876 38.487 0.018 0.000 1.041 35 N HN 0.324 nan 8.380 nan 0.000 0.510 36 F N -1.050 118.856 119.950 -0.074 0.000 2.629 36 F HA 0.637 5.164 4.527 0.000 0.000 0.316 36 F C -0.590 175.187 175.800 -0.039 0.000 1.081 36 F CA -1.446 56.523 58.000 -0.051 0.000 0.954 36 F CB 1.049 40.024 39.000 -0.041 0.000 1.337 36 F HN -0.292 nan 8.300 nan 0.000 0.474 37 E N 2.160 122.393 120.200 0.055 0.000 2.277 37 E HA 0.402 4.752 4.350 0.000 0.000 0.274 37 E C -2.360 174.315 176.600 0.125 0.000 1.022 37 E CA -1.551 54.840 56.400 -0.015 0.000 0.853 37 E CB 1.177 30.891 29.700 0.023 0.000 1.086 37 E HN 0.499 nan 8.360 nan 0.000 0.397 38 P HA 0.389 nan 4.420 nan 0.000 0.278 38 P C -0.526 176.695 177.300 -0.133 0.000 1.266 38 P CA -0.293 62.817 63.100 0.015 0.000 0.807 38 P CB 0.636 32.419 31.700 0.138 0.000 1.094 42 E N -0.590 119.428 120.200 -0.302 0.000 2.281 42 E HA 0.569 4.919 4.350 0.000 0.000 0.262 42 E C -1.031 175.391 176.600 -0.296 0.000 0.933 42 E CA -1.032 55.233 56.400 -0.225 0.000 0.809 42 E CB 1.784 31.376 29.700 -0.180 0.000 1.242 42 E HN 0.197 nan 8.360 nan 0.000 0.418 43 W N 1.169 122.377 121.300 -0.155 0.000 2.449 43 W HA 0.423 5.083 4.660 -0.000 0.000 0.331 43 W C 0.224 176.652 176.519 -0.152 0.000 1.119 43 W CA 0.006 57.277 57.345 -0.123 0.000 1.240 43 W CB 1.523 30.932 29.460 -0.085 0.000 1.251 43 W HN 0.446 nan 8.180 nan 0.000 0.576 44 S N 1.367 117.148 115.700 0.135 0.000 2.611 44 S HA 0.620 5.090 4.470 0.000 0.000 0.268 44 S C -1.045 173.647 174.600 0.154 0.000 1.156 44 S CA -1.048 57.225 58.200 0.123 0.000 0.817 44 S CB 0.485 63.647 63.200 -0.063 0.000 1.122 44 S HN 0.393 nan 8.310 nan 0.000 0.466 48 G N -1.774 106.905 108.800 -0.200 0.000 2.554 48 G HA2 0.686 4.646 3.960 0.000 0.000 0.306 48 G HA3 0.686 4.646 3.960 0.000 0.000 0.306 48 G C -2.130 172.528 174.900 -0.404 0.000 1.320 48 G CA -0.682 44.322 45.100 -0.159 0.000 0.800 48 G HN 0.729 nan 8.290 nan 0.000 0.481 49 F N -0.077 119.885 119.950 0.020 0.000 2.540 49 F HA 0.537 5.064 4.527 -0.000 0.000 0.317 49 F C 0.647 176.472 175.800 0.043 0.000 1.104 49 F CA -0.828 57.200 58.000 0.046 0.000 0.913 49 F CB 2.350 41.373 39.000 0.038 0.000 1.170 49 F HN 0.279 nan 8.300 nan 0.000 0.450 50 V N 3.620 123.664 119.914 0.216 0.000 2.720 50 V HA -0.020 4.100 4.120 0.000 0.000 0.307 50 V C 0.126 176.313 176.094 0.154 0.000 1.071 50 V CA -0.080 62.309 62.300 0.148 0.000 1.199 50 V CB 0.003 31.906 31.823 0.132 0.000 0.900 50 V HN 0.588 nan 8.190 nan 0.000 0.494 51 Q N 3.108 122.967 119.800 0.098 0.000 2.240 51 Q HA 0.408 4.748 4.340 0.000 0.000 0.260 51 Q C 0.919 176.952 176.000 0.056 0.000 1.018 51 Q CA -0.810 55.039 55.803 0.076 0.000 0.898 51 Q CB 1.329 30.099 28.738 0.053 0.000 1.301 51 Q HN 0.545 nan 8.270 nan 0.000 0.469 52 K N 0.575 121.001 120.400 0.042 0.000 2.097 52 K HA -0.167 4.153 4.320 0.000 0.000 0.206 52 K C 0.857 177.469 176.600 0.020 0.000 1.049 52 K CA 1.742 58.046 56.287 0.028 0.000 0.933 52 K CB 0.137 32.648 32.500 0.018 0.000 0.717 52 K HN 0.559 nan 8.250 nan 0.000 0.442 53 D N 0.824 121.234 120.400 0.018 0.000 2.363 53 D HA -0.095 4.545 4.640 0.000 0.000 0.226 53 D C 0.129 176.435 176.300 0.011 0.000 1.020 53 D CA 0.424 54.431 54.000 0.011 0.000 0.892 53 D CB -0.226 40.579 40.800 0.008 0.000 0.900 53 D HN 0.450 nan 8.370 nan 0.000 0.531 54 E N -0.179 120.031 120.200 0.017 0.000 2.314 54 E HA 0.399 4.748 4.350 0.000 0.000 0.272 54 E C -0.553 176.058 176.600 0.018 0.000 0.884 54 E CA -1.058 55.350 56.400 0.012 0.000 0.753 54 E CB 1.656 31.360 29.700 0.007 0.000 1.213 54 E HN -0.047 nan 8.360 nan 0.000 0.432 55 S N 1.269 116.976 115.700 0.011 0.000 2.589 55 S HA 0.025 4.495 4.470 0.000 0.000 0.265 55 S C 1.182 175.794 174.600 0.019 0.000 1.342 55 S CA -0.372 57.840 58.200 0.019 0.000 1.005 55 S CB 1.138 64.346 63.200 0.014 0.000 0.909 55 S HN 0.460 nan 8.310 nan 0.000 0.555 56 V N 1.423 121.363 119.914 0.044 0.000 2.358 56 V HA -0.126 3.994 4.120 0.000 0.000 0.246 56 V C 2.268 178.363 176.094 0.001 0.000 1.047 56 V CA 2.196 64.534 62.300 0.064 0.000 1.035 56 V CB -1.033 30.867 31.823 0.128 0.000 0.658 56 V HN 0.857 nan 8.190 nan 0.000 0.452 57 D N 0.094 120.503 120.400 0.015 0.000 2.123 57 D HA -0.176 4.464 4.640 0.000 0.000 0.196 57 D C 1.914 178.113 176.300 -0.169 0.000 0.992 57 D CA 1.523 55.472 54.000 -0.084 0.000 0.833 57 D CB -0.331 40.469 40.800 -0.001 0.000 0.954 57 D HN 0.405 nan 8.370 nan 0.000 0.455 58 D N 0.280 120.627 120.400 -0.089 0.000 2.117 58 D HA -0.049 4.591 4.640 0.000 0.000 0.198 58 D C 2.046 178.286 176.300 -0.101 0.000 0.982 58 D CA 1.166 55.116 54.000 -0.083 0.000 0.828 58 D CB -0.350 40.425 40.800 -0.041 0.000 0.967 58 D HN 0.117 nan 8.370 nan 0.000 0.464 59 A N 0.983 123.751 122.820 -0.086 0.000 1.948 59 A HA -0.143 4.177 4.320 0.000 0.000 0.220 59 A C 2.280 179.767 177.584 -0.162 0.000 1.177 59 A CA 2.379 54.367 52.037 -0.081 0.000 0.636 59 A CB -0.661 18.319 19.000 -0.033 0.000 0.815 59 A HN 0.252 nan 8.150 nan 0.000 0.449 60 A N -0.650 121.987 122.820 -0.305 0.000 1.929 60 A HA -0.060 4.260 4.320 0.000 0.000 0.216 60 A C 2.066 179.460 177.584 -0.316 0.000 1.176 60 A CA 1.721 53.480 52.037 -0.463 0.000 0.628 60 A CB -0.323 17.980 19.000 -1.162 0.000 0.816 60 A HN 0.513 nan 8.150 nan 0.000 0.444 61 K N -0.485 119.765 120.400 -0.249 0.000 2.097 61 K HA -0.123 4.197 4.320 0.000 0.000 0.206 61 K C 2.311 178.844 176.600 -0.112 0.000 1.049 61 K CA 1.527 57.721 56.287 -0.156 0.000 0.933 61 K CB -0.152 32.279 32.500 -0.116 0.000 0.717 61 K HN 0.513 nan 8.250 nan 0.000 0.442 62 R N 0.564 121.003 120.500 -0.102 0.000 2.092 62 R HA -0.084 4.256 4.340 0.000 0.000 0.231 62 R C 1.864 178.117 176.300 -0.078 0.000 1.119 62 R CA 1.112 57.170 56.100 -0.070 0.000 0.970 62 R CB -0.095 30.175 30.300 -0.050 0.000 0.864 62 R HN -0.013 nan 8.270 nan 0.000 0.440 63 V N 1.393 121.245 119.914 -0.102 0.000 2.358 63 V HA -0.204 3.916 4.120 0.000 0.000 0.246 63 V C 2.255 178.271 176.094 -0.130 0.000 1.047 63 V CA 1.350 63.585 62.300 -0.108 0.000 1.035 63 V CB -0.397 31.356 31.823 -0.115 0.000 0.658 63 V HN 0.330 nan 8.190 nan 0.000 0.452 64 L N 0.957 122.104 121.223 -0.127 0.000 2.017 64 L HA -0.074 4.266 4.340 0.000 0.000 0.208 64 L C 2.435 179.246 176.870 -0.098 0.000 1.073 64 L CA 2.441 57.212 54.840 -0.115 0.000 0.745 64 L CB -0.948 41.057 42.059 -0.090 0.000 0.894 64 L HN 0.226 nan 8.230 nan 0.000 0.432 65 A N -1.007 121.768 122.820 -0.074 0.000 1.969 65 A HA -0.208 4.112 4.320 0.000 0.000 0.218 65 A C 2.143 179.693 177.584 -0.055 0.000 1.169 65 A CA 1.617 53.627 52.037 -0.046 0.000 0.635 65 A CB -0.609 18.373 19.000 -0.029 0.000 0.810 65 A HN 0.607 nan 8.150 nan 0.000 0.445 66 E N -1.026 119.127 120.200 -0.079 0.000 2.160 66 E HA -0.185 4.165 4.350 0.000 0.000 0.195 66 E C 1.822 178.301 176.600 -0.202 0.000 0.991 66 E CA 1.248 57.605 56.400 -0.073 0.000 0.810 66 E CB -0.132 29.539 29.700 -0.048 0.000 0.742 66 E HN 0.541 nan 8.360 nan 0.000 0.466 67 L N -0.031 121.000 121.223 -0.320 0.000 2.145 67 L HA -0.012 4.328 4.340 0.000 0.000 0.201 67 L C 2.207 178.957 176.870 -0.199 0.000 1.075 67 L CA 1.892 56.451 54.840 -0.469 0.000 0.773 67 L CB -0.118 41.674 42.059 -0.446 0.000 0.936 67 L HN 0.104 nan 8.230 nan 0.000 0.451 68 T N -4.727 109.769 114.554 -0.097 0.000 3.054 68 T HA 0.309 4.659 4.350 0.000 0.000 0.255 68 T C 1.463 176.213 174.700 0.083 0.000 1.035 68 T CA 0.278 62.395 62.100 0.029 0.000 0.941 68 T CB 0.033 68.931 68.868 0.049 0.000 1.026 68 T HN 0.501 nan 8.240 nan 0.000 0.533 69 G N 1.758 110.579 108.800 0.036 0.000 2.200 69 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 69 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 69 G C 0.034 174.965 174.900 0.051 0.000 0.986 69 G CA 0.687 45.813 45.100 0.044 0.000 0.677 69 G HN 0.655 nan 8.290 nan 0.000 0.532 70 L N 0.231 121.489 121.223 0.058 0.000 2.371 70 L HA 0.548 4.888 4.340 0.000 0.000 0.272 70 L C 0.683 177.575 176.870 0.038 0.000 1.124 70 L CA -0.300 54.579 54.840 0.065 0.000 0.816 70 L CB 0.825 42.941 42.059 0.093 0.000 1.129 70 L HN 0.254 nan 8.230 nan 0.000 0.448 71 E N 1.317 121.542 120.200 0.041 0.000 2.378 71 E HA 0.299 4.649 4.350 0.000 0.000 0.265 71 E C -0.636 175.988 176.600 0.039 0.000 0.932 71 E CA -0.970 55.446 56.400 0.027 0.000 0.795 71 E CB 1.440 31.152 29.700 0.021 0.000 1.296 71 E HN 0.562 nan 8.360 nan 0.000 0.438 72 N N -0.558 118.158 118.700 0.028 0.000 2.714 72 N HA -0.174 4.566 4.740 0.000 0.000 0.252 72 N C -0.796 174.752 175.510 0.062 0.000 1.014 72 N CA 0.004 53.078 53.050 0.040 0.000 0.735 72 N CB -1.166 37.352 38.487 0.052 0.000 0.924 72 N HN 0.074 nan 8.380 nan 0.000 0.540 73 V N 0.627 120.571 119.914 0.050 0.000 2.732 73 V HA 0.172 4.292 4.120 0.000 0.000 0.297 73 V C 0.751 176.896 176.094 0.086 0.000 1.060 73 V CA -0.558 61.795 62.300 0.087 0.000 1.038 73 V CB 0.734 32.597 31.823 0.067 0.000 1.003 73 V HN 0.220 nan 8.190 nan 0.000 0.481 77 Q N 1.616 121.156 119.800 -0.434 0.000 2.296 77 Q HA 0.228 4.568 4.340 0.000 0.000 0.262 77 Q C 0.490 176.281 176.000 -0.350 0.000 0.981 77 Q CA -0.011 55.343 55.803 -0.749 0.000 0.905 77 Q CB 1.125 29.482 28.738 -0.634 0.000 1.186 77 Q HN 0.368 nan 8.270 nan 0.000 0.399 78 V N 2.840 122.608 119.914 -0.243 0.000 2.500 78 V HA 0.257 4.377 4.120 0.000 0.000 0.243 78 V C 0.792 176.896 176.094 0.017 0.000 1.039 78 V CA 1.267 63.588 62.300 0.035 0.000 1.053 78 V CB 0.312 32.261 31.823 0.210 0.000 0.695 78 V HN 0.963 nan 8.190 nan 0.000 0.463 79 G N -1.266 107.525 108.800 -0.015 0.000 2.339 79 G HA2 0.506 4.466 3.960 0.000 0.000 0.302 79 G HA3 0.506 4.466 3.960 0.000 0.000 0.302 79 G C -1.324 173.533 174.900 -0.071 0.000 1.425 79 G CA -0.242 44.787 45.100 -0.118 0.000 0.899 79 G HN 0.511 nan 8.290 nan 0.000 0.619 80 A N -0.072 122.645 122.820 -0.172 0.000 2.289 80 A HA 0.778 5.098 4.320 0.000 0.000 0.298 80 A C -0.947 176.507 177.584 -0.217 0.000 1.208 80 A CA -0.338 51.659 52.037 -0.067 0.000 0.845 80 A CB 0.112 19.075 19.000 -0.061 0.000 1.125 80 A HN 0.810 nan 8.150 nan 0.000 0.517 81 F N 2.027 121.968 119.950 -0.014 0.000 2.385 81 F HA 0.522 5.049 4.527 0.000 0.000 0.360 81 F C 1.200 176.990 175.800 -0.017 0.000 1.122 81 F CA -0.003 57.995 58.000 -0.004 0.000 1.090 81 F CB 2.095 41.110 39.000 0.024 0.000 1.150 81 F HN 0.626 nan 8.300 nan 0.000 0.472 82 G N 2.151 110.977 108.800 0.042 0.000 3.839 82 G HA2 0.435 4.395 3.960 0.000 0.000 0.286 82 G HA3 0.435 4.395 3.960 0.000 0.000 0.286 82 G C 0.227 175.117 174.900 -0.018 0.000 1.005 82 G CA -0.170 44.917 45.100 -0.021 0.000 0.824 82 G HN 0.828 nan 8.290 nan 0.000 0.489 83 A N 0.317 123.156 122.820 0.033 0.000 2.561 83 A HA 0.360 4.680 4.320 0.000 0.000 0.234 83 A C 1.522 179.114 177.584 0.014 0.000 1.055 83 A CA -0.096 51.956 52.037 0.025 0.000 0.756 83 A CB 0.247 19.279 19.000 0.054 0.000 0.986 83 A HN 0.289 nan 8.150 nan 0.000 0.505 84 I N 0.627 121.201 120.570 0.007 0.000 2.264 84 I HA -0.192 3.978 4.170 0.000 0.000 0.248 84 I C 0.905 177.031 176.117 0.014 0.000 1.111 84 I CA 1.486 62.795 61.300 0.014 0.000 1.382 84 I CB -0.098 37.915 38.000 0.021 0.000 1.060 84 I HN 0.599 nan 8.210 nan 0.000 0.418 85 D N 0.155 120.558 120.400 0.006 0.000 2.340 85 D HA 0.018 4.658 4.640 0.000 0.000 0.217 85 D C 1.861 178.133 176.300 -0.046 0.000 1.081 85 D CA 0.058 54.049 54.000 -0.015 0.000 0.842 85 D CB 0.059 40.855 40.800 -0.007 0.000 0.934 85 D HN 0.436 nan 8.370 nan 0.000 0.511 86 R N 0.697 121.181 120.500 -0.026 0.000 2.103 86 R HA -0.104 4.236 4.340 0.000 0.000 0.242 86 R C 0.733 176.901 176.300 -0.219 0.000 1.142 86 R CA 0.984 57.062 56.100 -0.037 0.000 0.960 86 R CB -0.324 30.005 30.300 0.049 0.000 0.858 86 R HN -0.068 nan 8.270 nan 0.000 0.439 87 D N 1.149 121.365 120.400 -0.307 0.000 2.373 87 D HA 0.141 4.781 4.640 0.000 0.000 0.227 87 D C -1.633 174.427 176.300 -0.400 0.000 1.091 87 D CA -2.711 50.890 54.000 -0.665 0.000 0.840 87 D CB 1.777 42.303 40.800 -0.457 0.000 1.060 87 D HN -0.021 nan 8.370 nan 0.000 0.502 88 P HA 0.027 nan 4.420 nan 0.000 0.229 88 P C 1.112 178.357 177.300 -0.092 0.000 1.160 88 P CA 0.340 63.343 63.100 -0.162 0.000 0.777 88 P CB 0.463 32.106 31.700 -0.094 0.000 0.814 89 G N -1.120 107.616 108.800 -0.106 0.000 2.492 89 G HA2 0.005 3.965 3.960 0.000 0.000 0.214 89 G HA3 0.005 3.965 3.960 0.000 0.000 0.214 89 G C 0.241 175.153 174.900 0.019 0.000 1.147 89 G CA 0.349 45.439 45.100 -0.017 0.000 0.809 89 G HN 0.286 nan 8.290 nan 0.000 0.533 90 E N -1.973 118.243 120.200 0.027 0.000 2.388 90 E HA 0.489 4.839 4.350 0.000 0.000 0.280 90 E C -1.006 175.679 176.600 0.141 0.000 1.019 90 E CA -0.852 55.619 56.400 0.117 0.000 0.806 90 E CB 1.477 31.287 29.700 0.183 0.000 1.246 90 E HN 0.026 nan 8.360 nan 0.000 0.443 91 R N 1.448 122.062 120.500 0.190 0.000 2.421 91 R HA 0.405 4.745 4.340 0.000 0.000 0.305 91 R C -1.359 175.138 176.300 0.328 0.000 1.039 91 R CA 0.222 56.453 56.100 0.219 0.000 1.003 91 R CB 0.049 30.508 30.300 0.265 0.000 0.959 91 R HN 0.230 nan 8.270 nan 0.000 0.427 92 V N 5.565 125.630 119.914 0.252 0.000 2.686 92 V HA 0.337 4.457 4.120 0.000 0.000 0.306 92 V C -0.702 175.506 176.094 0.191 0.000 1.065 92 V CA -0.997 61.495 62.300 0.321 0.000 0.894 92 V CB 2.162 34.179 31.823 0.323 0.000 1.004 92 V HN 0.484 nan 8.190 nan 0.000 0.424 93 V N 3.406 123.426 119.914 0.176 0.000 2.407 93 V HA 0.517 4.637 4.120 0.000 0.000 0.278 93 V C 0.335 176.509 176.094 0.133 0.000 1.037 93 V CA 0.060 62.411 62.300 0.085 0.000 0.900 93 V CB 1.718 33.520 31.823 -0.036 0.000 0.983 93 V HN 0.894 nan 8.190 nan 0.000 0.459 94 S N 5.466 121.256 115.700 0.150 0.000 2.472 94 S HA 0.720 5.190 4.470 0.000 0.000 0.303 94 S C -0.675 174.045 174.600 0.199 0.000 1.099 94 S CA -0.595 57.690 58.200 0.142 0.000 1.077 94 S CB 0.859 64.121 63.200 0.103 0.000 1.031 94 S HN 0.524 nan 8.310 nan 0.000 0.487 95 I N 3.931 124.598 120.570 0.161 0.000 2.328 95 I HA 0.474 4.644 4.170 0.000 0.000 0.287 95 I C 0.327 176.559 176.117 0.191 0.000 1.012 95 I CA -0.515 60.892 61.300 0.179 0.000 1.195 95 I CB 1.361 39.463 38.000 0.170 0.000 1.350 95 I HN 0.673 nan 8.210 nan 0.000 0.464 96 A N 6.524 129.447 122.820 0.171 0.000 2.310 96 A HA 0.724 5.044 4.320 0.000 0.000 0.299 96 A C -1.278 176.313 177.584 0.011 0.000 1.147 96 A CA -0.118 51.981 52.037 0.103 0.000 0.818 96 A CB 0.386 19.400 19.000 0.024 0.000 1.096 96 A HN 0.587 nan 8.150 nan 0.000 0.495 97 Y N 0.115 120.421 120.300 0.009 0.000 2.499 97 Y HA 0.512 5.062 4.550 -0.000 0.000 0.347 97 Y C -0.217 175.725 175.900 0.070 0.000 0.987 97 Y CA -0.437 57.662 58.100 -0.003 0.000 1.044 97 Y CB 1.797 40.222 38.460 -0.058 0.000 1.245 97 Y HN 0.750 nan 8.280 nan 0.000 0.461 98 Y N 0.461 120.875 120.300 0.190 0.000 2.457 98 Y HA 0.952 5.502 4.550 0.000 0.000 0.333 98 Y C -1.078 174.960 175.900 0.231 0.000 1.119 98 Y CA -1.879 56.345 58.100 0.206 0.000 1.143 98 Y CB 1.207 39.876 38.460 0.348 0.000 1.230 98 Y HN 0.646 nan 8.280 nan 0.000 0.469 99 A N 4.003 127.124 122.820 0.502 0.000 2.414 99 A HA 0.751 5.071 4.320 0.000 0.000 0.306 99 A C -1.805 176.090 177.584 0.517 0.000 1.054 99 A CA -0.998 51.268 52.037 0.382 0.000 0.724 99 A CB 1.160 20.275 19.000 0.191 0.000 1.267 99 A HN 0.851 nan 8.150 nan 0.000 0.418 100 L N 3.898 125.402 121.223 0.469 0.000 2.318 100 L HA 0.543 4.883 4.340 0.000 0.000 0.277 100 L C -0.321 176.713 176.870 0.273 0.000 1.008 100 L CA -0.320 54.743 54.840 0.371 0.000 0.846 100 L CB 0.765 42.980 42.059 0.260 0.000 1.220 100 L HN 0.782 nan 8.230 nan 0.000 0.423 101 I N -0.675 120.058 120.570 0.271 0.000 2.863 101 I HA 0.575 4.745 4.170 0.000 0.000 0.311 101 I C -0.236 175.998 176.117 0.195 0.000 1.026 101 I CA -0.870 60.571 61.300 0.234 0.000 1.077 101 I CB 1.870 40.031 38.000 0.267 0.000 1.262 101 I HN 0.364 nan 8.210 nan 0.000 0.461 102 N N 3.030 121.837 118.700 0.178 0.000 2.411 102 N HA 0.164 4.904 4.740 0.000 0.000 0.259 102 N C 0.306 175.910 175.510 0.157 0.000 1.103 102 N CA -0.051 53.085 53.050 0.142 0.000 0.954 102 N CB 1.026 39.593 38.487 0.134 0.000 1.085 102 N HN 0.906 nan 8.380 nan 0.000 0.485 103 I N 3.081 123.667 120.570 0.028 0.000 3.083 103 I HA -0.131 4.039 4.170 0.000 0.000 0.273 103 I C 0.711 176.881 176.117 0.089 0.000 1.297 103 I CA 0.607 61.840 61.300 -0.111 0.000 1.452 103 I CB 0.037 37.697 38.000 -0.566 0.000 1.078 103 I HN 0.494 nan 8.210 nan 0.000 0.484 104 N N 0.797 119.539 118.700 0.070 0.000 2.325 104 N HA 0.064 4.804 4.740 0.000 0.000 0.182 104 N C -0.224 175.271 175.510 -0.025 0.000 1.088 104 N CA 0.485 53.539 53.050 0.006 0.000 0.879 104 N CB 0.416 38.905 38.487 0.004 0.000 0.983 104 N HN 0.417 nan 8.380 nan 0.000 0.471 105 E N 0.825 121.081 120.200 0.092 0.000 2.331 105 E HA 0.204 4.554 4.350 0.000 0.000 0.243 105 E C -1.257 175.471 176.600 0.214 0.000 0.925 105 E CA -0.457 55.985 56.400 0.070 0.000 0.760 105 E CB 0.968 30.726 29.700 0.095 0.000 1.254 105 E HN 0.207 nan 8.360 nan 0.000 0.419 106 Y N -1.358 119.003 120.300 0.102 0.000 2.641 106 Y HA 0.288 4.838 4.550 0.000 0.000 0.333 106 Y C -0.868 175.080 175.900 0.080 0.000 1.174 106 Y CA -1.520 56.643 58.100 0.105 0.000 1.057 106 Y CB 0.765 39.324 38.460 0.165 0.000 1.322 106 Y HN 0.036 nan 8.280 nan 0.000 0.457 107 D N 2.076 122.594 120.400 0.195 0.000 2.342 107 D HA 0.109 4.749 4.640 0.000 0.000 0.260 107 D C 0.811 177.211 176.300 0.166 0.000 1.278 107 D CA 0.367 54.430 54.000 0.104 0.000 0.910 107 D CB 0.929 41.787 40.800 0.097 0.000 1.079 107 D HN 0.773 nan 8.370 nan 0.000 0.496 108 R N 2.353 122.871 120.500 0.030 0.000 2.105 108 R HA -0.172 4.168 4.340 0.000 0.000 0.239 108 R C 2.042 178.407 176.300 0.108 0.000 1.135 108 R CA 1.749 57.905 56.100 0.093 0.000 0.967 108 R CB 0.045 30.340 30.300 -0.008 0.000 0.861 108 R HN 0.655 nan 8.270 nan 0.000 0.442 109 E N -0.231 120.011 120.200 0.070 0.000 2.216 109 E HA -0.155 4.195 4.350 0.000 0.000 0.192 109 E C 1.465 178.110 176.600 0.074 0.000 0.988 109 E CA 0.677 57.111 56.400 0.057 0.000 0.834 109 E CB -0.036 29.685 29.700 0.036 0.000 0.772 109 E HN 0.136 nan 8.360 nan 0.000 0.479 110 L N 1.606 122.888 121.223 0.097 0.000 2.056 110 L HA -0.113 4.227 4.340 0.000 0.000 0.207 110 L C 2.743 179.701 176.870 0.147 0.000 1.078 110 L CA 1.538 56.453 54.840 0.126 0.000 0.749 110 L CB -0.664 41.453 42.059 0.096 0.000 0.901 110 L HN 0.366 nan 8.230 nan 0.000 0.433 111 V N -2.931 117.045 119.914 0.103 0.000 2.667 111 V HA -0.220 3.900 4.120 0.000 0.000 0.252 111 V C 2.179 178.264 176.094 -0.015 0.000 1.065 111 V CA 1.175 63.482 62.300 0.012 0.000 1.083 111 V CB -0.442 31.328 31.823 -0.089 0.000 0.692 111 V HN 0.509 nan 8.190 nan 0.000 0.468 112 Q N 0.304 120.112 119.800 0.014 0.000 2.046 112 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 112 Q C 2.345 178.334 176.000 -0.017 0.000 0.975 112 Q CA 2.157 57.944 55.803 -0.026 0.000 0.836 112 Q CB -0.213 28.531 28.738 0.009 0.000 0.896 112 Q HN 0.634 nan 8.270 nan 0.000 0.428 113 K N 0.115 120.523 120.400 0.014 0.000 2.089 113 K HA -0.218 4.102 4.320 0.000 0.000 0.210 113 K C 1.301 177.841 176.600 -0.101 0.000 1.048 113 K CA 1.745 58.010 56.287 -0.036 0.000 0.926 113 K CB -0.140 32.349 32.500 -0.019 0.000 0.714 113 K HN 0.302 nan 8.250 nan 0.000 0.448 114 H N -0.840 118.190 119.070 -0.066 0.000 2.539 114 H HA 0.167 4.723 4.556 0.000 0.000 0.267 114 H C -0.034 175.246 175.328 -0.080 0.000 0.982 114 H CA 0.564 56.577 56.048 -0.059 0.000 1.146 114 H CB -0.056 29.661 29.762 -0.075 0.000 1.382 114 H HN 0.296 nan 8.280 nan 0.000 0.577 115 N N -0.051 118.625 118.700 -0.040 0.000 2.725 115 N HA -0.205 4.535 4.740 0.000 0.000 0.251 115 N C -0.889 174.475 175.510 -0.244 0.000 1.031 115 N CA 0.563 53.538 53.050 -0.125 0.000 0.720 115 N CB -0.901 37.564 38.487 -0.036 0.000 0.930 115 N HN 0.519 nan 8.380 nan 0.000 0.543 116 A N 0.364 122.954 122.820 -0.382 0.000 2.294 116 A HA 0.774 5.094 4.320 0.000 0.000 0.330 116 A C -0.813 176.361 177.584 -0.685 0.000 1.133 116 A CA -0.274 51.547 52.037 -0.360 0.000 0.836 116 A CB 0.856 19.678 19.000 -0.297 0.000 1.190 116 A HN 0.308 nan 8.150 nan 0.000 0.492 117 Y N -1.622 118.658 120.300 -0.034 0.000 2.513 117 Y HA 0.406 4.956 4.550 0.000 0.000 0.340 117 Y C -1.080 174.773 175.900 -0.079 0.000 1.055 117 Y CA -0.390 57.741 58.100 0.052 0.000 1.020 117 Y CB 1.430 40.072 38.460 0.302 0.000 1.301 117 Y HN 0.792 nan 8.280 nan 0.000 0.453 118 W N 3.433 124.848 121.300 0.191 0.000 2.311 118 W HA 0.558 5.218 4.660 -0.000 0.000 0.310 118 W C -0.391 176.167 176.519 0.065 0.000 1.274 118 W CA -0.429 56.964 57.345 0.079 0.000 1.215 118 W CB 1.165 30.653 29.460 0.047 0.000 1.227 118 W HN 0.294 nan 8.180 nan 0.000 0.523 119 V N 5.854 125.903 119.914 0.225 0.000 2.760 119 V HA 0.363 4.483 4.120 0.000 0.000 0.309 119 V C -0.217 175.916 176.094 0.065 0.000 1.077 119 V CA -1.205 61.138 62.300 0.072 0.000 0.910 119 V CB 1.626 33.373 31.823 -0.127 0.000 1.008 119 V HN 0.564 nan 8.190 nan 0.000 0.424 120 N N 3.899 122.619 118.700 0.034 0.000 2.301 120 N HA -0.044 4.696 4.740 0.000 0.000 0.267 120 N C 1.220 176.734 175.510 0.008 0.000 1.304 120 N CA 0.800 53.865 53.050 0.025 0.000 0.851 120 N CB 0.682 39.167 38.487 -0.004 0.000 1.070 120 N HN 0.771 nan 8.380 nan 0.000 0.483 121 I N 2.102 122.698 120.570 0.043 0.000 2.530 121 I HA -0.193 3.977 4.170 0.000 0.000 0.257 121 I C 1.370 177.492 176.117 0.008 0.000 1.179 121 I CA 1.119 62.439 61.300 0.033 0.000 1.440 121 I CB -0.384 37.673 38.000 0.094 0.000 1.087 121 I HN 0.380 nan 8.210 nan 0.000 0.440 122 N N 0.929 119.632 118.700 0.005 0.000 2.336 122 N HA 0.041 4.781 4.740 0.000 0.000 0.189 122 N C 0.347 175.839 175.510 -0.029 0.000 1.113 122 N CA 0.429 53.475 53.050 -0.006 0.000 0.858 122 N CB 0.157 38.645 38.487 0.002 0.000 0.970 122 N HN 0.602 nan 8.380 nan 0.000 0.471 123 E N 0.474 120.645 120.200 -0.049 0.000 3.729 123 E HA 0.134 4.484 4.350 0.000 0.000 0.195 123 E C -0.732 175.793 176.600 -0.125 0.000 1.005 123 E CA -0.345 56.010 56.400 -0.075 0.000 1.356 123 E CB 0.724 30.384 29.700 -0.066 0.000 1.138 123 E HN -0.040 nan 8.360 nan 0.000 0.450 124 L N 2.728 123.875 121.223 -0.127 0.000 2.461 124 L HA 0.178 4.518 4.340 0.000 0.000 0.272 124 L C -1.399 175.324 176.870 -0.245 0.000 1.197 124 L CA -1.347 53.377 54.840 -0.192 0.000 0.836 124 L CB -0.550 41.428 42.059 -0.135 0.000 1.105 124 L HN 0.128 nan 8.230 nan 0.000 0.477 125 P HA 0.253 nan 4.420 nan 0.000 0.277 125 P C -1.203 175.971 177.300 -0.210 0.000 1.271 125 P CA -0.745 62.118 63.100 -0.395 0.000 0.795 125 P CB 0.429 31.605 31.700 -0.873 0.000 1.101 126 A N 1.023 123.777 122.820 -0.111 0.000 2.546 126 A HA 0.253 4.573 4.320 0.000 0.000 0.243 126 A C 0.240 177.822 177.584 -0.002 0.000 1.063 126 A CA 0.157 52.170 52.037 -0.040 0.000 0.757 126 A CB -0.845 18.149 19.000 -0.009 0.000 0.991 126 A HN 0.465 nan 8.150 nan 0.000 0.503 127 L N 3.075 124.294 121.223 -0.007 0.000 2.334 127 L HA 0.523 4.863 4.340 0.000 0.000 0.273 127 L C 0.385 177.208 176.870 -0.080 0.000 1.013 127 L CA -0.867 53.974 54.840 0.001 0.000 0.816 127 L CB 1.620 43.699 42.059 0.035 0.000 1.278 127 L HN 0.813 nan 8.230 nan 0.000 0.431 128 I N -1.415 119.008 120.570 -0.245 0.000 2.945 128 I HA 0.437 4.607 4.170 0.000 0.000 0.292 128 I C 0.246 176.139 176.117 -0.373 0.000 1.093 128 I CA -0.395 60.655 61.300 -0.418 0.000 1.336 128 I CB 0.339 37.815 38.000 -0.873 0.000 1.435 128 I HN 0.525 nan 8.210 nan 0.000 0.593 129 F N 0.942 120.760 119.950 -0.221 0.000 2.182 129 F HA -0.315 4.212 4.527 0.000 0.000 0.318 129 F C 1.156 176.905 175.800 -0.085 0.000 0.142 129 F CA 0.912 58.806 58.000 -0.176 0.000 0.912 129 F CB -1.741 37.089 39.000 -0.283 0.000 4.133 129 F HN 0.904 nan 8.300 nan 0.000 0.138 130 D N -0.034 120.494 120.400 0.213 0.000 2.395 130 D HA 0.109 4.749 4.640 0.000 0.000 0.226 130 D C 1.234 177.608 176.300 0.123 0.000 1.146 130 D CA 0.515 54.596 54.000 0.135 0.000 0.830 130 D CB -1.197 39.675 40.800 0.119 0.000 0.958 130 D HN 0.748 nan 8.370 nan 0.000 0.501 131 H N 0.609 119.657 119.070 -0.037 0.000 2.352 131 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 131 H C -0.597 174.668 175.328 -0.105 0.000 1.097 131 H CA 1.125 57.107 56.048 -0.110 0.000 1.311 131 H CB -0.851 28.853 29.762 -0.096 0.000 1.377 131 H HN 0.271 nan 8.280 nan 0.000 0.504 132 P HA -0.153 nan 4.420 nan 0.000 0.216 132 P C 0.784 178.092 177.300 0.013 0.000 1.150 132 P CA 1.178 64.291 63.100 0.023 0.000 0.843 132 P CB 0.049 31.765 31.700 0.026 0.000 0.787 136 D N 1.096 121.520 120.400 0.041 0.000 2.123 136 D HA -0.174 4.466 4.640 0.000 0.000 0.196 136 D C 1.852 178.206 176.300 0.091 0.000 0.992 136 D CA 1.817 55.855 54.000 0.064 0.000 0.833 136 D CB 0.027 40.862 40.800 0.059 0.000 0.954 136 D HN 0.422 nan 8.370 nan 0.000 0.455 137 K N 0.343 120.820 120.400 0.127 0.000 2.057 137 K HA -0.033 4.287 4.320 0.000 0.000 0.206 137 K C 2.049 178.744 176.600 0.159 0.000 1.050 137 K CA 0.945 57.328 56.287 0.160 0.000 0.935 137 K CB -0.011 32.645 32.500 0.260 0.000 0.715 137 K HN 0.011 nan 8.250 nan 0.000 0.439 138 A N 1.691 124.617 122.820 0.177 0.000 1.892 138 A HA -0.220 4.100 4.320 0.000 0.000 0.218 138 A C 2.106 179.758 177.584 0.113 0.000 1.188 138 A CA 1.601 53.762 52.037 0.207 0.000 0.631 138 A CB -0.526 18.612 19.000 0.229 0.000 0.822 138 A HN 0.312 nan 8.150 nan 0.000 0.447 139 R N 0.229 120.826 120.500 0.163 0.000 2.080 139 R HA -0.090 4.250 4.340 0.000 0.000 0.236 139 R C 0.808 177.092 176.300 -0.027 0.000 1.137 139 R CA 1.246 57.393 56.100 0.078 0.000 0.943 139 R CB -0.389 29.973 30.300 0.102 0.000 0.846 139 R HN 0.717 nan 8.270 nan 0.000 0.431 144 Q N 1.856 121.639 119.800 -0.030 0.000 2.046 144 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 144 Q C 1.709 177.735 176.000 0.044 0.000 0.975 144 Q CA 2.042 57.846 55.803 0.002 0.000 0.836 144 Q CB 0.122 28.867 28.738 0.011 0.000 0.896 144 Q HN 0.183 nan 8.270 nan 0.000 0.428 145 K N 0.222 120.651 120.400 0.048 0.000 2.097 145 K HA -0.028 4.292 4.320 0.000 0.000 0.205 145 K C 1.767 178.396 176.600 0.049 0.000 1.050 145 K CA 1.286 57.615 56.287 0.070 0.000 0.938 145 K CB -0.371 32.201 32.500 0.120 0.000 0.718 145 K HN 0.211 nan 8.250 nan 0.000 0.442 146 A N 0.098 122.926 122.820 0.013 0.000 2.121 146 A HA -0.090 4.230 4.320 0.000 0.000 0.218 146 A C 1.921 179.706 177.584 0.336 0.000 1.154 146 A CA 1.634 53.686 52.037 0.024 0.000 0.679 146 A CB -0.633 18.274 19.000 -0.155 0.000 0.795 146 A HN 0.494 nan 8.150 nan 0.000 0.458 147 S N -1.926 113.964 115.700 0.318 0.000 2.528 147 S HA 0.139 4.609 4.470 0.000 0.000 0.219 147 S C 1.105 175.932 174.600 0.378 0.000 0.985 147 S CA 0.863 59.303 58.200 0.400 0.000 0.914 147 S CB 0.383 63.702 63.200 0.198 0.000 0.776 147 S HN 0.575 nan 8.310 nan 0.000 0.526 148 V N 0.145 120.266 119.914 0.345 0.000 3.398 148 V HA 0.455 4.575 4.120 0.000 0.000 0.298 148 V C -0.684 175.622 176.094 0.354 0.000 1.496 148 V CA -0.111 62.387 62.300 0.331 0.000 1.044 148 V CB 0.405 32.339 31.823 0.186 0.000 0.880 148 V HN 0.410 nan 8.190 nan 0.000 0.443 149 E N 1.511 121.826 120.200 0.191 0.000 2.343 149 E HA 0.361 4.711 4.350 0.000 0.000 0.278 149 E C -2.717 173.408 176.600 -0.792 0.000 0.910 149 E CA -1.734 54.573 56.400 -0.155 0.000 0.757 149 E CB 2.688 32.350 29.700 -0.064 0.000 1.218 149 E HN -0.033 nan 8.360 nan 0.000 0.435 150 P HA 0.078 nan 4.420 nan 0.000 0.249 150 P C 0.512 177.306 177.300 -0.844 0.000 1.686 150 P CA 0.192 62.435 63.100 -1.430 0.000 0.873 150 P CB -0.243 30.664 31.700 -1.321 0.000 1.828 151 I N 0.500 120.644 120.570 -0.710 0.000 2.617 151 I HA -0.012 4.158 4.170 0.000 0.000 0.256 151 I C 2.415 178.159 176.117 -0.623 0.000 1.167 151 I CA 1.210 62.102 61.300 -0.681 0.000 1.469 151 I CB -0.705 36.964 38.000 -0.551 0.000 1.098 151 I HN 0.083 nan 8.210 nan 0.000 0.436 152 G N -0.285 108.130 108.800 -0.642 0.000 2.470 152 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 152 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 152 G C 1.433 175.918 174.900 -0.691 0.000 1.121 152 G CA 0.390 45.078 45.100 -0.687 0.000 0.766 152 G HN 0.334 nan 8.290 nan 0.000 0.553 153 F N 1.411 121.069 119.950 -0.488 0.000 2.333 153 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 153 F C 2.339 177.978 175.800 -0.268 0.000 1.083 153 F CA 0.671 58.409 58.000 -0.436 0.000 1.395 153 F CB -0.208 38.470 39.000 -0.537 0.000 1.056 153 F HN 0.111 nan 8.300 nan 0.000 0.529 154 N N 0.357 118.972 118.700 -0.140 0.000 2.520 154 N HA -0.067 4.673 4.740 0.000 0.000 0.185 154 N C 1.581 177.091 175.510 -0.001 0.000 1.068 154 N CA 0.783 53.810 53.050 -0.037 0.000 0.911 154 N CB -0.072 38.386 38.487 -0.048 0.000 0.961 154 N HN 0.366 nan 8.380 nan 0.000 0.446 155 L N 0.119 121.291 121.223 -0.085 0.000 2.585 155 L HA 0.253 4.593 4.340 0.000 0.000 0.226 155 L C 0.446 177.334 176.870 0.030 0.000 1.113 155 L CA 0.173 54.996 54.840 -0.028 0.000 0.876 155 L CB 0.274 42.255 42.059 -0.129 0.000 1.072 155 L HN -0.040 nan 8.230 nan 0.000 0.468 156 L N -0.497 120.729 121.223 0.005 0.000 2.333 156 L HA 0.491 4.831 4.340 0.000 0.000 0.269 156 L C -2.220 174.748 176.870 0.163 0.000 1.010 156 L CA -2.024 52.860 54.840 0.073 0.000 0.818 156 L CB 1.779 43.791 42.059 -0.078 0.000 1.306 156 L HN -0.245 nan 8.230 nan 0.000 0.430 157 P HA 0.039 nan 4.420 nan 0.000 0.270 157 P C 0.182 177.674 177.300 0.320 0.000 1.223 157 P CA -0.331 62.904 63.100 0.225 0.000 0.785 157 P CB 0.647 32.469 31.700 0.202 0.000 0.923 158 K N 0.665 121.217 120.400 0.253 0.000 2.089 158 K HA -0.138 4.182 4.320 0.000 0.000 0.210 158 K C 0.147 176.949 176.600 0.337 0.000 1.048 158 K CA 1.370 57.821 56.287 0.272 0.000 0.926 158 K CB -0.307 32.296 32.500 0.173 0.000 0.714 158 K HN 0.349 nan 8.250 nan 0.000 0.448 159 L N 1.540 122.913 121.223 0.249 0.000 2.305 159 L HA 0.382 4.722 4.340 0.000 0.000 0.284 159 L C -0.749 176.248 176.870 0.213 0.000 1.013 159 L CA -1.113 53.800 54.840 0.120 0.000 0.819 159 L CB 1.210 43.295 42.059 0.042 0.000 1.227 159 L HN 0.036 nan 8.230 nan 0.000 0.417 160 F N -0.070 120.007 119.950 0.211 0.000 2.643 160 F HA 0.817 5.344 4.527 -0.000 0.000 0.314 160 F C 0.023 175.974 175.800 0.252 0.000 1.096 160 F CA -1.009 57.118 58.000 0.212 0.000 0.953 160 F CB 1.328 40.466 39.000 0.231 0.000 1.345 160 F HN 0.352 nan 8.300 nan 0.000 0.468 161 T N -0.283 114.496 114.554 0.375 0.000 2.934 161 T HA 0.384 4.734 4.350 0.000 0.000 0.283 161 T C 0.942 175.832 174.700 0.317 0.000 1.005 161 T CA -0.876 61.404 62.100 0.301 0.000 1.041 161 T CB 1.305 70.299 68.868 0.210 0.000 1.042 161 T HN 0.805 nan 8.240 nan 0.000 0.505 162 L N 1.332 122.645 121.223 0.150 0.000 2.043 162 L HA -0.159 4.181 4.340 0.000 0.000 0.212 162 L C 3.017 179.964 176.870 0.129 0.000 1.075 162 L CA 1.999 56.893 54.840 0.090 0.000 0.752 162 L CB -1.093 40.974 42.059 0.013 0.000 0.891 162 L HN 0.945 nan 8.230 nan 0.000 0.432 163 S N -0.560 115.204 115.700 0.107 0.000 2.359 163 S HA -0.266 4.204 4.470 0.000 0.000 0.224 163 S C 1.899 176.542 174.600 0.071 0.000 1.035 163 S CA 1.665 59.900 58.200 0.058 0.000 1.018 163 S CB -0.046 63.195 63.200 0.068 0.000 0.876 163 S HN 0.476 nan 8.310 nan 0.000 0.448 164 Q N 0.233 120.124 119.800 0.153 0.000 2.084 164 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 164 Q C 2.299 178.350 176.000 0.084 0.000 0.978 164 Q CA 1.390 57.313 55.803 0.200 0.000 0.844 164 Q CB -0.319 28.587 28.738 0.279 0.000 0.898 164 Q HN 0.497 nan 8.270 nan 0.000 0.426 165 L N 0.636 121.920 121.223 0.103 0.000 2.017 165 L HA -0.253 4.087 4.340 0.000 0.000 0.208 165 L C 2.548 179.417 176.870 -0.001 0.000 1.073 165 L CA 1.663 56.526 54.840 0.038 0.000 0.745 165 L CB -0.348 41.842 42.059 0.217 0.000 0.894 165 L HN 0.409 nan 8.230 nan 0.000 0.432 166 Q N -0.941 118.742 119.800 -0.195 0.000 2.084 166 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 166 Q C 2.301 178.065 176.000 -0.394 0.000 0.978 166 Q CA 1.998 57.339 55.803 -0.770 0.000 0.844 166 Q CB 0.011 28.154 28.738 -0.992 0.000 0.898 166 Q HN 0.494 nan 8.270 nan 0.000 0.426 167 S N 0.113 115.699 115.700 -0.191 0.000 2.399 167 S HA -0.151 4.319 4.470 0.000 0.000 0.231 167 S C 1.879 176.413 174.600 -0.111 0.000 1.022 167 S CA 0.988 59.157 58.200 -0.051 0.000 0.983 167 S CB -0.224 63.046 63.200 0.115 0.000 0.803 167 S HN 0.445 nan 8.310 nan 0.000 0.480 168 L N 0.385 121.339 121.223 -0.449 0.000 2.027 168 L HA 0.091 4.431 4.340 0.000 0.000 0.206 168 L C 1.950 178.413 176.870 -0.678 0.000 1.074 168 L CA 1.900 56.108 54.840 -1.052 0.000 0.745 168 L CB -0.986 40.321 42.059 -1.253 0.000 0.898 168 L HN 0.337 nan 8.230 nan 0.000 0.433 169 Y N 0.576 120.548 120.300 -0.547 0.000 2.293 169 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 169 Y C 2.508 178.066 175.900 -0.570 0.000 1.137 169 Y CA 1.635 59.363 58.100 -0.620 0.000 1.202 169 Y CB -0.292 37.851 38.460 -0.528 0.000 0.990 169 Y HN 0.372 nan 8.280 nan 0.000 0.537 170 E N -0.460 119.582 120.200 -0.263 0.000 2.106 170 E HA -0.184 4.166 4.350 0.000 0.000 0.192 170 E C 2.375 178.912 176.600 -0.105 0.000 0.984 170 E CA 0.891 57.196 56.400 -0.157 0.000 0.806 170 E CB -0.231 29.399 29.700 -0.117 0.000 0.750 170 E HN 0.462 nan 8.360 nan 0.000 0.458 171 A N 1.429 124.177 122.820 -0.120 0.000 1.873 171 A HA -0.136 4.184 4.320 0.000 0.000 0.215 171 A C 2.198 179.732 177.584 -0.083 0.000 1.186 171 A CA 0.882 52.894 52.037 -0.041 0.000 0.616 171 A CB -0.545 18.504 19.000 0.082 0.000 0.823 171 A HN 0.097 nan 8.150 nan 0.000 0.442 172 I N -1.388 119.047 120.570 -0.225 0.000 2.099 172 I HA -0.294 3.876 4.170 0.000 0.000 0.239 172 I C 2.400 178.556 176.117 0.066 0.000 1.066 172 I CA 1.560 62.745 61.300 -0.191 0.000 1.324 172 I CB -0.492 37.253 38.000 -0.426 0.000 1.037 172 I HN 0.366 nan 8.210 nan 0.000 0.401 173 Y N 0.585 120.821 120.300 -0.108 0.000 2.337 173 Y HA 0.101 4.651 4.550 0.000 0.000 0.293 173 Y C 2.136 178.015 175.900 -0.036 0.000 1.123 173 Y CA 0.501 58.571 58.100 -0.050 0.000 1.201 173 Y CB -1.031 37.426 38.460 -0.005 0.000 1.011 173 Y HN 0.383 nan 8.280 nan 0.000 0.545 174 G N 0.319 109.192 108.800 0.123 0.000 2.141 174 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 174 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 174 G C -0.012 174.921 174.900 0.056 0.000 0.984 174 G CA 0.234 45.372 45.100 0.063 0.000 0.660 174 G HN 0.454 nan 8.290 nan 0.000 0.525 175 E N 0.034 120.280 120.200 0.076 0.000 2.393 175 E HA 0.691 5.041 4.350 0.000 0.000 0.273 175 E C -2.758 173.861 176.600 0.031 0.000 0.918 175 E CA -2.160 54.272 56.400 0.054 0.000 0.773 175 E CB 2.411 32.154 29.700 0.070 0.000 1.275 175 E HN 0.081 nan 8.360 nan 0.000 0.451 179 K N 2.342 122.748 120.400 0.010 0.000 2.002 179 K HA -0.102 4.218 4.320 0.000 0.000 0.209 179 K C 1.890 178.534 176.600 0.072 0.000 1.048 179 K CA 0.986 57.281 56.287 0.013 0.000 0.930 179 K CB 0.095 32.589 32.500 -0.010 0.000 0.714 179 K HN 0.397 nan 8.250 nan 0.000 0.438 180 R N 0.688 121.218 120.500 0.050 0.000 2.091 180 R HA -0.146 4.194 4.340 0.000 0.000 0.238 180 R C 1.977 178.306 176.300 0.049 0.000 1.136 180 R CA 2.085 58.211 56.100 0.045 0.000 0.959 180 R CB -0.209 30.107 30.300 0.026 0.000 0.856 180 R HN 0.482 nan 8.270 nan 0.000 0.437 181 N N -0.711 118.022 118.700 0.056 0.000 2.356 181 N HA -0.117 4.623 4.740 0.000 0.000 0.178 181 N C 1.695 177.220 175.510 0.025 0.000 1.075 181 N CA 0.122 53.189 53.050 0.028 0.000 0.889 181 N CB -0.139 38.357 38.487 0.014 0.000 0.999 181 N HN 0.166 nan 8.380 nan 0.000 0.464 182 F N 2.547 122.452 119.950 -0.074 0.000 2.102 182 F HA -0.008 4.519 4.527 0.000 0.000 0.298 182 F C 2.490 178.221 175.800 -0.116 0.000 1.105 182 F CA 1.226 59.158 58.000 -0.113 0.000 1.239 182 F CB -0.153 38.778 39.000 -0.116 0.000 0.991 182 F HN -0.112 nan 8.300 nan 0.000 0.474 183 R N 1.364 121.966 120.500 0.171 0.000 2.112 183 R HA -0.216 4.124 4.340 0.000 0.000 0.242 183 R C 2.457 178.711 176.300 -0.077 0.000 1.137 183 R CA 1.964 58.090 56.100 0.042 0.000 0.944 183 R CB -0.864 29.488 30.300 0.086 0.000 0.857 183 R HN 0.325 nan 8.270 nan 0.000 0.435 184 K N 0.654 121.019 120.400 -0.058 0.000 2.103 184 K HA -0.174 4.146 4.320 0.000 0.000 0.207 184 K C 1.948 178.468 176.600 -0.133 0.000 1.048 184 K CA 1.691 57.934 56.287 -0.073 0.000 0.930 184 K CB -0.149 32.325 32.500 -0.044 0.000 0.716 184 K HN 0.128 nan 8.250 nan 0.000 0.444 185 R N 0.313 120.686 120.500 -0.211 0.000 2.075 185 R HA -0.030 4.310 4.340 0.000 0.000 0.232 185 R C 2.433 178.536 176.300 -0.330 0.000 1.126 185 R CA 1.200 57.130 56.100 -0.283 0.000 0.963 185 R CB -0.154 29.921 30.300 -0.376 0.000 0.858 185 R HN 0.018 nan 8.270 nan 0.000 0.435 186 V N 0.797 120.471 119.914 -0.400 0.000 2.407 186 V HA -0.242 3.878 4.120 0.000 0.000 0.248 186 V C 2.361 178.343 176.094 -0.187 0.000 1.055 186 V CA 1.907 64.014 62.300 -0.322 0.000 1.049 186 V CB -0.653 30.959 31.823 -0.352 0.000 0.662 186 V HN 0.435 nan 8.190 nan 0.000 0.455 187 A N 0.464 123.203 122.820 -0.135 0.000 1.908 187 A HA -0.188 4.132 4.320 0.000 0.000 0.218 187 A C 1.407 178.938 177.584 -0.087 0.000 1.181 187 A CA 1.687 53.685 52.037 -0.066 0.000 0.627 187 A CB -0.367 18.607 19.000 -0.043 0.000 0.818 187 A HN 0.787 nan 8.150 nan 0.000 0.445 191 F N -0.145 119.825 119.950 0.033 0.000 2.811 191 F HA 0.387 4.914 4.527 0.000 0.000 0.301 191 F C 0.585 176.327 175.800 -0.097 0.000 1.151 191 F CA -0.181 57.779 58.000 -0.066 0.000 1.412 191 F CB -0.250 38.727 39.000 -0.039 0.000 1.113 191 F HN -0.142 nan 8.300 nan 0.000 0.579 192 I N 2.502 122.961 120.570 -0.185 0.000 2.313 192 I HA 0.189 4.359 4.170 0.000 0.000 0.286 192 I C -0.452 175.722 176.117 0.096 0.000 1.091 192 I CA -0.275 61.053 61.300 0.047 0.000 1.216 192 I CB 0.357 38.408 38.000 0.085 0.000 1.434 192 I HN 0.119 nan 8.210 nan 0.000 0.487 193 E N 5.874 126.120 120.200 0.078 0.000 2.249 193 E HA 0.287 4.637 4.350 0.000 0.000 0.280 193 E C -0.370 176.184 176.600 -0.077 0.000 1.016 193 E CA -0.774 55.629 56.400 0.005 0.000 0.830 193 E CB 1.908 31.580 29.700 -0.047 0.000 1.081 193 E HN 0.341 nan 8.360 nan 0.000 0.395 194 K N 1.796 122.059 120.400 -0.228 0.000 2.249 194 K HA 0.197 4.517 4.320 0.000 0.000 0.280 194 K C -0.470 175.898 176.600 -0.387 0.000 1.033 194 K CA 0.013 55.920 56.287 -0.634 0.000 0.946 194 K CB 1.100 33.286 32.500 -0.522 0.000 1.005 194 K HN 0.375 nan 8.250 nan 0.000 0.469 195 T N 1.612 115.908 114.554 -0.430 0.000 2.952 195 T HA 0.149 4.499 4.350 0.000 0.000 0.286 195 T C 0.063 174.640 174.700 -0.205 0.000 1.024 195 T CA -0.660 61.290 62.100 -0.250 0.000 1.029 195 T CB 1.008 69.740 68.868 -0.226 0.000 1.094 195 T HN 0.528 nan 8.240 nan 0.000 0.515 196 D N 1.264 121.584 120.400 -0.132 0.000 2.319 196 D HA 0.114 4.754 4.640 0.000 0.000 0.230 196 D C 0.081 176.333 176.300 -0.081 0.000 1.094 196 D CA 0.449 54.389 54.000 -0.100 0.000 0.856 196 D CB 0.409 41.166 40.800 -0.072 0.000 0.915 196 D HN 0.286 nan 8.370 nan 0.000 0.517 197 K N 0.435 120.781 120.400 -0.090 0.000 2.098 197 K HA 0.524 4.844 4.320 0.000 0.000 0.258 197 K C 0.373 176.940 176.600 -0.055 0.000 0.973 197 K CA -0.557 55.693 56.287 -0.061 0.000 0.898 197 K CB 2.002 34.471 32.500 -0.052 0.000 1.057 197 K HN -0.009 nan 8.250 nan 0.000 0.447 198 I N -2.392 118.161 120.570 -0.028 0.000 2.740 198 I HA 0.440 4.610 4.170 0.000 0.000 0.303 198 I C -0.953 175.167 176.117 0.006 0.000 1.044 198 I CA -0.977 60.316 61.300 -0.011 0.000 1.064 198 I CB 2.051 40.048 38.000 -0.005 0.000 1.249 198 I HN 0.370 nan 8.210 nan 0.000 0.433 199 D N 3.727 124.141 120.400 0.023 0.000 2.380 199 D HA 0.228 4.868 4.640 0.000 0.000 0.230 199 D C -0.638 175.679 176.300 0.027 0.000 1.154 199 D CA -0.083 53.937 54.000 0.033 0.000 0.859 199 D CB 0.777 41.611 40.800 0.056 0.000 1.045 199 D HN 0.545 nan 8.370 nan 0.000 0.495 200 K N 3.824 124.235 120.400 0.020 0.000 2.213 200 K HA 0.386 4.706 4.320 0.000 0.000 0.270 200 K C -1.269 175.340 176.600 0.016 0.000 1.002 200 K CA -0.770 55.527 56.287 0.016 0.000 0.868 200 K CB 0.610 33.116 32.500 0.010 0.000 1.093 200 K HN 0.291 nan 8.250 nan 0.000 0.454 201 L N 4.462 125.693 121.223 0.015 0.000 2.384 201 L HA 0.367 4.707 4.340 0.000 0.000 0.261 201 L C 0.366 177.241 176.870 0.009 0.000 1.024 201 L CA 0.390 55.237 54.840 0.012 0.000 0.899 201 L CB 0.637 42.704 42.059 0.013 0.000 1.243 201 L HN 0.977 nan 8.230 nan 0.000 0.449 202 G N 2.277 111.081 108.800 0.007 0.000 2.682 202 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 202 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 202 G C 0.874 175.778 174.900 0.006 0.000 1.333 202 G CA 0.195 45.298 45.100 0.006 0.000 0.904 202 G HN 0.772 nan 8.290 nan 0.000 0.569 203 S N -1.106 114.597 115.700 0.005 0.000 2.489 203 S HA 0.079 4.549 4.470 0.000 0.000 0.228 203 S C 1.699 176.303 174.600 0.005 0.000 0.995 203 S CA 1.601 59.803 58.200 0.004 0.000 0.934 203 S CB 0.148 63.350 63.200 0.003 0.000 0.771 203 S HN 0.718 nan 8.310 nan 0.000 0.522 204 K N 0.421 120.824 120.400 0.006 0.000 2.354 204 K HA 0.275 4.595 4.320 0.000 0.000 0.194 204 K C 0.177 176.783 176.600 0.009 0.000 1.038 204 K CA 0.038 56.329 56.287 0.006 0.000 1.052 204 K CB 0.469 32.973 32.500 0.006 0.000 0.861 204 K HN 0.268 nan 8.250 nan 0.000 0.535 205 R N 0.233 120.740 120.500 0.010 0.000 2.562 205 R HA 0.560 4.900 4.340 0.000 0.000 0.298 205 R C -0.489 175.821 176.300 0.017 0.000 0.961 205 R CA -0.799 55.310 56.100 0.014 0.000 0.881 205 R CB 2.018 32.327 30.300 0.015 0.000 1.159 205 R HN 0.039 nan 8.270 nan 0.000 0.450 206 G N 0.553 109.366 108.800 0.021 0.000 2.766 206 G HA2 0.643 4.603 3.960 0.000 0.000 0.297 206 G HA3 0.643 4.603 3.960 0.000 0.000 0.297 206 G C -1.743 173.176 174.900 0.032 0.000 1.431 206 G CA -0.444 44.669 45.100 0.022 0.000 1.042 206 G HN 0.669 nan 8.290 nan 0.000 0.542 207 A N 0.624 123.468 122.820 0.040 0.000 2.520 207 A HA 0.952 5.272 4.320 0.000 0.000 0.298 207 A C 0.227 177.847 177.584 0.059 0.000 1.051 207 A CA -0.001 52.072 52.037 0.060 0.000 0.690 207 A CB 1.381 20.428 19.000 0.079 0.000 1.281 207 A HN 2.388 nan 8.150 nan 0.000 0.402 208 A N 1.259 124.120 122.820 0.068 0.000 2.483 208 A HA 0.540 4.860 4.320 0.000 0.000 0.238 208 A C -0.124 177.489 177.584 0.048 0.000 1.070 208 A CA 0.300 52.347 52.037 0.016 0.000 0.770 208 A CB -0.194 18.790 19.000 -0.026 0.000 1.008 208 A HN 0.889 nan 8.150 nan 0.000 0.497 209 L N 1.377 122.554 121.223 -0.076 0.000 2.325 209 L HA 0.538 4.878 4.340 0.000 0.000 0.278 209 L C -0.846 175.854 176.870 -0.282 0.000 1.023 209 L CA -0.461 54.332 54.840 -0.080 0.000 0.811 209 L CB 1.268 43.283 42.059 -0.074 0.000 1.249 209 L HN 0.753 nan 8.230 nan 0.000 0.431 210 Y N 1.402 121.418 120.300 -0.472 0.000 2.621 210 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 210 Y C -0.130 175.306 175.900 -0.773 0.000 1.074 210 Y CA -0.889 56.849 58.100 -0.603 0.000 1.149 210 Y CB 1.821 39.880 38.460 -0.669 0.000 1.302 210 Y HN 0.328 nan 8.280 nan 0.000 0.501 211 K N 1.311 121.583 120.400 -0.213 0.000 2.468 211 K HA 0.330 4.650 4.320 0.000 0.000 0.252 211 K C -1.974 174.715 176.600 0.149 0.000 0.932 211 K CA -0.845 55.434 56.287 -0.014 0.000 0.794 211 K CB 1.903 34.387 32.500 -0.027 0.000 1.241 211 K HN 0.558 nan 8.250 nan 0.000 0.428 212 F N 4.624 124.627 119.950 0.088 0.000 2.390 212 F HA 0.198 4.725 4.527 -0.000 0.000 0.361 212 F C 1.169 176.956 175.800 -0.021 0.000 1.124 212 F CA -0.395 57.532 58.000 -0.122 0.000 1.149 212 F CB 0.536 39.141 39.000 -0.659 0.000 1.160 212 F HN 0.593 nan 8.300 nan 0.000 0.501 213 N N 3.974 122.308 118.700 -0.611 0.000 2.106 213 N HA -0.048 4.692 4.740 0.000 0.000 0.188 213 N C 1.830 177.057 175.510 -0.473 0.000 1.029 213 N CA 1.954 54.775 53.050 -0.381 0.000 0.848 213 N CB -0.163 38.211 38.487 -0.188 0.000 1.007 213 N HN 1.003 nan 8.380 nan 0.000 0.423 214 G N 0.960 109.231 108.800 -0.881 0.000 2.640 214 G HA2 -0.362 3.598 3.960 0.000 0.000 0.226 214 G HA3 -0.362 3.598 3.960 0.000 0.000 0.226 214 G C 1.159 176.017 174.900 -0.070 0.000 1.222 214 G CA 0.792 45.644 45.100 -0.412 0.000 0.729 214 G HN 0.512 nan 8.290 nan 0.000 0.516 215 K N 1.182 121.537 120.400 -0.076 0.000 2.167 215 K HA 0.401 4.721 4.320 0.000 0.000 0.203 215 K C 2.876 179.454 176.600 -0.036 0.000 1.052 215 K CA 1.474 57.745 56.287 -0.027 0.000 0.956 215 K CB -0.242 32.247 32.500 -0.019 0.000 0.735 215 K HN 0.594 nan 8.250 nan 0.000 0.451 216 A N 0.564 123.355 122.820 -0.049 0.000 1.897 216 A HA -0.121 4.199 4.320 0.000 0.000 0.215 216 A C 0.870 178.455 177.584 0.002 0.000 1.181 216 A CA 0.520 52.559 52.037 0.003 0.000 0.620 216 A CB -0.553 18.477 19.000 0.049 0.000 0.821 216 A HN 0.417 nan 8.150 nan 0.000 0.443 217 Y N 0.520 120.685 120.300 -0.225 0.000 2.550 217 Y HA 0.169 4.719 4.550 0.000 0.000 0.343 217 Y C 1.578 177.358 175.900 -0.201 0.000 1.245 217 Y CA 1.229 59.066 58.100 -0.439 0.000 1.462 217 Y CB 0.420 38.490 38.460 -0.649 0.000 1.340 217 Y HN 0.641 nan 8.280 nan 0.000 0.604 218 R N 1.170 121.205 120.500 -0.776 0.000 3.569 218 R HA -0.316 4.024 4.340 0.000 0.000 0.372 218 R C 0.858 177.032 176.300 -0.210 0.000 0.548 218 R CA 1.955 57.818 56.100 -0.395 0.000 1.528 218 R CB -1.662 28.600 30.300 -0.063 0.000 1.868 218 R HN 0.689 nan 8.270 nan 0.000 0.376 219 K N 0.826 121.135 120.400 -0.153 0.000 2.228 219 K HA -0.041 4.279 4.320 0.000 0.000 0.202 219 K C -0.323 176.211 176.600 -0.110 0.000 1.051 219 K CA 1.383 57.613 56.287 -0.095 0.000 0.960 219 K CB 0.152 32.622 32.500 -0.049 0.000 0.743 219 K HN 0.333 nan 8.250 nan 0.000 0.458 220 D N 0.052 120.350 120.400 -0.171 0.000 2.381 220 D HA 0.123 4.763 4.640 0.000 0.000 0.245 220 D C -2.776 173.344 176.300 -0.300 0.000 1.297 220 D CA -1.681 52.232 54.000 -0.145 0.000 0.931 220 D CB 1.209 41.999 40.800 -0.016 0.000 1.334 220 D HN -0.135 nan 8.370 nan 0.000 0.535 221 P HA 0.297 nan 4.420 nan 0.000 0.234 221 P C -1.313 175.854 177.300 -0.222 0.000 1.799 221 P CA -0.744 61.837 63.100 -0.864 0.000 1.118 221 P CB -0.018 31.207 31.700 -0.793 0.000 1.827 222 K N 1.965 122.407 120.400 0.069 0.000 2.530 222 K HA 0.466 4.786 4.320 0.000 0.000 0.230 222 K C -1.256 175.638 176.600 0.490 0.000 1.002 222 K CA -0.805 55.635 56.287 0.256 0.000 1.014 222 K CB 0.276 32.879 32.500 0.171 0.000 1.286 222 K HN 0.061 nan 8.250 nan 0.000 0.480 223 F N 2.238 122.411 119.950 0.372 0.000 2.427 223 F HA 0.556 5.083 4.527 -0.000 0.000 0.346 223 F C -0.621 175.306 175.800 0.213 0.000 1.120 223 F CA -0.581 57.649 58.000 0.384 0.000 1.033 223 F CB 1.331 40.537 39.000 0.343 0.000 1.126 223 F HN 0.467 nan 8.300 nan 0.000 0.462 224 K N 7.643 127.801 120.400 -0.404 0.000 2.652 224 K HA 0.591 4.911 4.320 0.000 0.000 0.249 224 K C -2.087 174.176 176.600 -0.562 0.000 0.986 224 K CA -0.632 55.465 56.287 -0.315 0.000 0.867 224 K CB 1.304 33.748 32.500 -0.093 0.000 1.201 224 K HN 0.695 nan 8.250 nan 0.000 0.450 225 L N 0.000 120.908 121.223 -0.526 0.000 2.949 225 L HA 0.000 4.340 4.340 0.000 0.000 0.249 225 L CA 0.000 54.568 54.840 -0.454 0.000 0.813 225 L CB 0.000 41.548 42.059 -0.852 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502