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 2vl6_1_C DATA FIRST_RESID 7 DATA SEQUENCE QIDYRDVFIE FLTTFKGNNN QNKYIERINE LVAYRKKSLI IEFSDVLSFN DATA SEQUENCE ENLAYEIINN TKIILPILEG ALYDHILQLD PTYQRDIEKV HVRIVGIPRV DATA SEQUENCE IELRKIRSTD IGKLITIDGI LVKVTPVKER IYKATYKHIH PDCMQEFEWP DATA SEQUENCE EDEEMPEVLE MPTICPKCGK PGQFRLIPEK TKLIDWQKAV IQERPEEVPS DATA SEQUENCE GQLPRQLEII LEDDLVDSAR PGDRVKVTGI LDIKQDSPVK RGSRAVFDIY DATA SEQUENCE MKVSSIEVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.952 176.000 -0.080 0.000 1.003 7 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 7 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 8 I N 0.192 120.669 120.570 -0.156 0.000 2.468 8 I HA 0.583 4.751 4.170 -0.003 0.000 0.285 8 I C -1.094 174.749 176.117 -0.457 0.000 1.039 8 I CA -0.918 60.207 61.300 -0.292 0.000 1.074 8 I CB 2.032 39.822 38.000 -0.350 0.000 1.228 8 I HN 0.020 nan 8.210 nan 0.000 0.436 9 D N 5.374 125.619 120.400 -0.257 0.000 2.346 9 D HA 0.045 4.683 4.640 -0.003 0.000 0.260 9 D C 0.203 176.403 176.300 -0.165 0.000 1.252 9 D CA 0.419 54.334 54.000 -0.142 0.000 0.895 9 D CB 0.584 41.362 40.800 -0.037 0.000 1.097 9 D HN 0.640 nan 8.370 nan 0.000 0.489 10 Y N 3.230 123.560 120.300 0.051 0.000 2.475 10 Y HA 0.003 4.551 4.550 -0.003 0.000 0.289 10 Y C 2.430 178.398 175.900 0.114 0.000 1.121 10 Y CA 0.211 58.350 58.100 0.064 0.000 1.257 10 Y CB 0.197 38.667 38.460 0.017 0.000 1.026 10 Y HN 0.329 nan 8.280 nan 0.000 0.555 11 R N 0.429 121.067 120.500 0.231 0.000 2.082 11 R HA -0.192 4.146 4.340 -0.003 0.000 0.234 11 R C 1.532 177.965 176.300 0.221 0.000 1.136 11 R CA 1.883 58.120 56.100 0.228 0.000 0.935 11 R CB -0.623 29.774 30.300 0.162 0.000 0.842 11 R HN 0.285 nan 8.270 nan 0.000 0.430 12 D N 0.426 120.915 120.400 0.148 0.000 2.126 12 D HA -0.160 4.479 4.640 -0.003 0.000 0.190 12 D C 2.038 178.436 176.300 0.163 0.000 1.001 12 D CA 1.414 55.487 54.000 0.122 0.000 0.841 12 D CB -0.468 40.379 40.800 0.078 0.000 0.949 12 D HN 0.038 nan 8.370 nan 0.000 0.446 13 V N 0.469 120.506 119.914 0.206 0.000 2.343 13 V HA -0.229 3.889 4.120 -0.003 0.000 0.247 13 V C 2.169 178.479 176.094 0.361 0.000 1.051 13 V CA 1.481 63.966 62.300 0.309 0.000 1.036 13 V CB -0.700 31.302 31.823 0.299 0.000 0.654 13 V HN 0.154 nan 8.190 nan 0.000 0.451 14 F N 0.311 120.349 119.950 0.147 0.000 2.102 14 F HA -0.190 4.336 4.527 -0.003 0.000 0.298 14 F C 2.250 178.081 175.800 0.051 0.000 1.105 14 F CA 1.778 59.837 58.000 0.097 0.000 1.239 14 F CB -0.038 38.998 39.000 0.059 0.000 0.991 14 F HN 0.023 nan 8.300 nan 0.000 0.474 15 I N 0.273 120.813 120.570 -0.050 0.000 2.163 15 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 15 I C 2.492 178.480 176.117 -0.215 0.000 1.085 15 I CA 1.684 62.849 61.300 -0.224 0.000 1.347 15 I CB -0.629 37.348 38.000 -0.038 0.000 1.044 15 I HN 0.273 nan 8.210 nan 0.000 0.408 16 E N 0.791 120.957 120.200 -0.057 0.000 2.058 16 E HA -0.282 4.066 4.350 -0.003 0.000 0.194 16 E C 2.202 178.637 176.600 -0.275 0.000 0.997 16 E CA 1.683 58.057 56.400 -0.044 0.000 0.801 16 E CB -0.175 29.623 29.700 0.162 0.000 0.746 16 E HN 0.400 nan 8.360 nan 0.000 0.450 17 F N 1.643 121.240 119.950 -0.589 0.000 2.063 17 F HA -0.258 4.268 4.527 -0.003 0.000 0.298 17 F C 2.022 177.421 175.800 -0.668 0.000 1.109 17 F CA 1.682 59.038 58.000 -1.073 0.000 1.212 17 F CB -0.546 37.985 39.000 -0.781 0.000 0.973 17 F HN -0.013 nan 8.300 nan 0.000 0.480 18 L N -0.046 120.627 121.223 -0.916 0.000 2.191 18 L HA -0.184 4.154 4.340 -0.003 0.000 0.212 18 L C 2.431 178.994 176.870 -0.512 0.000 1.103 18 L CA 1.765 56.075 54.840 -0.884 0.000 0.769 18 L CB -1.108 40.470 42.059 -0.802 0.000 0.908 18 L HN 0.470 nan 8.230 nan 0.000 0.438 19 T N -5.713 108.598 114.554 -0.406 0.000 3.039 19 T HA -0.045 4.304 4.350 -0.003 0.000 0.250 19 T C 1.780 176.380 174.700 -0.167 0.000 1.052 19 T CA 0.823 62.789 62.100 -0.224 0.000 1.125 19 T CB -0.233 68.550 68.868 -0.142 0.000 0.908 19 T HN 0.365 nan 8.240 nan 0.000 0.473 20 T N -0.697 113.737 114.554 -0.200 0.000 2.983 20 T HA 0.270 4.618 4.350 -0.003 0.000 0.250 20 T C 0.612 175.259 174.700 -0.087 0.000 1.037 20 T CA -0.538 61.505 62.100 -0.094 0.000 1.142 20 T CB -1.060 67.824 68.868 0.027 0.000 0.876 20 T HN 0.301 nan 8.240 nan 0.000 0.455 21 F N 3.470 123.212 119.950 -0.348 0.000 2.580 21 F HA 0.134 4.659 4.527 -0.003 0.000 0.398 21 F C 1.320 177.055 175.800 -0.109 0.000 1.023 21 F CA -0.354 57.516 58.000 -0.217 0.000 1.188 21 F CB 0.531 39.278 39.000 -0.422 0.000 1.005 21 F HN -0.127 nan 8.300 nan 0.000 0.546 22 K N 4.338 124.309 120.400 -0.715 0.000 2.005 22 K HA 0.370 4.688 4.320 -0.003 0.000 0.214 22 K C 1.208 177.436 176.600 -0.621 0.000 1.030 22 K CA 1.038 57.015 56.287 -0.517 0.000 0.955 22 K CB -0.992 31.294 32.500 -0.356 0.000 0.767 22 K HN 0.955 nan 8.250 nan 0.000 0.446 23 G N -0.067 108.228 108.800 -0.841 0.000 2.301 23 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.194 23 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.194 23 G C 0.260 175.064 174.900 -0.160 0.000 1.266 23 G CA 0.092 44.977 45.100 -0.358 0.000 1.210 23 G HN 0.223 nan 8.290 nan 0.000 0.524 24 N N 1.543 120.213 118.700 -0.050 0.000 2.220 24 N HA 0.030 4.768 4.740 -0.003 0.000 0.182 24 N C 1.548 177.030 175.510 -0.046 0.000 1.023 24 N CA 1.529 54.563 53.050 -0.027 0.000 0.856 24 N CB -0.104 38.386 38.487 0.005 0.000 0.997 24 N HN 0.633 nan 8.380 nan 0.000 0.429 25 N N 0.333 119.001 118.700 -0.053 0.000 2.320 25 N HA 0.083 4.821 4.740 -0.003 0.000 0.237 25 N C -0.853 174.621 175.510 -0.060 0.000 1.129 25 N CA -0.030 52.991 53.050 -0.048 0.000 0.854 25 N CB -0.478 37.988 38.487 -0.036 0.000 1.083 25 N HN 0.193 nan 8.380 nan 0.000 0.504 26 N N 0.538 119.187 118.700 -0.085 0.000 2.725 26 N HA -0.195 4.543 4.740 -0.003 0.000 0.249 26 N C -0.163 175.296 175.510 -0.086 0.000 1.103 26 N CA 0.558 53.553 53.050 -0.092 0.000 0.707 26 N CB -0.428 38.019 38.487 -0.067 0.000 1.043 26 N HN 0.656 nan 8.380 nan 0.000 0.553 27 Q N 0.670 120.415 119.800 -0.091 0.000 2.239 27 Q HA 0.286 4.624 4.340 -0.003 0.000 0.193 27 Q C -0.401 175.541 176.000 -0.097 0.000 1.004 27 Q CA 0.019 55.774 55.803 -0.080 0.000 1.040 27 Q CB 0.511 29.207 28.738 -0.069 0.000 1.149 27 Q HN 0.086 nan 8.270 nan 0.000 0.535 28 N N 0.697 119.348 118.700 -0.083 0.000 2.886 28 N HA 0.143 4.882 4.740 -0.003 0.000 0.285 28 N C -0.729 174.731 175.510 -0.085 0.000 1.706 28 N CA -0.229 52.774 53.050 -0.079 0.000 0.904 28 N CB 1.021 39.466 38.487 -0.069 0.000 1.224 28 N HN 0.498 nan 8.380 nan 0.000 0.488 29 K N 0.499 120.830 120.400 -0.114 0.000 2.586 29 K HA -0.165 4.153 4.320 -0.003 0.000 0.280 29 K C 0.008 176.435 176.600 -0.289 0.000 0.972 29 K CA 1.080 57.212 56.287 -0.259 0.000 1.040 29 K CB 0.421 32.731 32.500 -0.315 0.000 0.870 29 K HN 0.429 nan 8.250 nan 0.000 0.497 30 Y N -0.105 120.143 120.300 -0.087 0.000 2.722 30 Y HA -0.434 4.114 4.550 -0.003 0.000 0.475 30 Y C 1.545 177.347 175.900 -0.163 0.000 1.282 30 Y CA 1.159 59.161 58.100 -0.163 0.000 2.549 30 Y CB -1.592 36.673 38.460 -0.325 0.000 1.072 30 Y HN 0.524 nan 8.280 nan 0.000 0.557 31 I N 0.978 121.535 120.570 -0.021 0.000 2.127 31 I HA -0.307 3.862 4.170 -0.003 0.000 0.241 31 I C 2.435 178.527 176.117 -0.042 0.000 1.075 31 I CA 2.236 63.509 61.300 -0.045 0.000 1.334 31 I CB -0.344 37.626 38.000 -0.051 0.000 1.040 31 I HN 0.440 nan 8.210 nan 0.000 0.405 32 E N 1.110 121.277 120.200 -0.055 0.000 2.038 32 E HA -0.262 4.087 4.350 -0.003 0.000 0.195 32 E C 2.405 178.978 176.600 -0.046 0.000 1.000 32 E CA 1.378 57.745 56.400 -0.056 0.000 0.803 32 E CB 0.015 29.676 29.700 -0.065 0.000 0.750 32 E HN 0.302 nan 8.360 nan 0.000 0.448 33 R N 0.014 120.486 120.500 -0.045 0.000 2.083 33 R HA -0.160 4.178 4.340 -0.003 0.000 0.237 33 R C 2.536 178.840 176.300 0.008 0.000 1.137 33 R CA 1.773 57.868 56.100 -0.007 0.000 0.951 33 R CB -0.453 29.857 30.300 0.017 0.000 0.851 33 R HN 0.328 nan 8.270 nan 0.000 0.434 34 I N 1.287 121.856 120.570 -0.002 0.000 2.361 34 I HA -0.276 3.892 4.170 -0.003 0.000 0.251 34 I C 1.728 177.806 176.117 -0.065 0.000 1.133 34 I CA 0.947 62.231 61.300 -0.027 0.000 1.413 34 I CB -0.345 37.635 38.000 -0.033 0.000 1.073 34 I HN 0.180 nan 8.210 nan 0.000 0.424 35 N N 1.072 119.731 118.700 -0.068 0.000 2.084 35 N HA -0.191 4.548 4.740 -0.003 0.000 0.190 35 N C 1.682 177.097 175.510 -0.158 0.000 1.030 35 N CA 1.411 54.399 53.050 -0.104 0.000 0.849 35 N CB -0.380 38.054 38.487 -0.088 0.000 1.012 35 N HN 0.464 nan 8.380 nan 0.000 0.423 36 E N 0.755 120.881 120.200 -0.124 0.000 2.204 36 E HA -0.129 4.219 4.350 -0.003 0.000 0.195 36 E C 2.028 178.567 176.600 -0.102 0.000 0.990 36 E CA 0.315 56.619 56.400 -0.160 0.000 0.821 36 E CB -0.103 29.622 29.700 0.042 0.000 0.750 36 E HN 0.291 nan 8.360 nan 0.000 0.477 37 L N 0.621 121.830 121.223 -0.023 0.000 2.027 37 L HA -0.166 4.172 4.340 -0.003 0.000 0.206 37 L C 2.289 179.168 176.870 0.014 0.000 1.074 37 L CA 0.955 55.818 54.840 0.039 0.000 0.745 37 L CB -0.017 42.055 42.059 0.021 0.000 0.898 37 L HN -0.019 nan 8.230 nan 0.000 0.433 38 V N 0.179 120.028 119.914 -0.108 0.000 2.307 38 V HA -0.250 3.869 4.120 -0.003 0.000 0.245 38 V C 2.809 178.884 176.094 -0.032 0.000 1.045 38 V CA 1.616 63.859 62.300 -0.094 0.000 1.024 38 V CB -1.126 30.597 31.823 -0.166 0.000 0.651 38 V HN 0.580 nan 8.190 nan 0.000 0.449 39 A N -1.156 121.539 122.820 -0.209 0.000 1.978 39 A HA -0.218 4.100 4.320 -0.003 0.000 0.220 39 A C 1.918 179.365 177.584 -0.228 0.000 1.170 39 A CA 1.927 53.763 52.037 -0.336 0.000 0.636 39 A CB -0.651 17.948 19.000 -0.667 0.000 0.810 39 A HN 0.713 nan 8.150 nan 0.000 0.448 40 Y N -2.285 118.064 120.300 0.082 0.000 2.467 40 Y HA 0.218 4.767 4.550 -0.003 0.000 0.250 40 Y C 0.612 176.580 175.900 0.114 0.000 1.155 40 Y CA -0.577 57.572 58.100 0.082 0.000 1.249 40 Y CB 0.576 39.075 38.460 0.065 0.000 1.146 40 Y HN 0.143 nan 8.280 nan 0.000 0.524 41 R N 0.711 121.379 120.500 0.280 0.000 3.741 41 R HA -0.207 4.131 4.340 -0.003 0.000 0.292 41 R C -0.447 176.013 176.300 0.266 0.000 1.176 41 R CA 0.589 56.866 56.100 0.295 0.000 0.794 41 R CB -2.092 28.295 30.300 0.145 0.000 1.213 41 R HN 0.443 nan 8.270 nan 0.000 0.494 42 K N 1.462 122.037 120.400 0.292 0.000 2.219 42 K HA 0.071 4.389 4.320 -0.003 0.000 0.258 42 K C 1.287 178.065 176.600 0.296 0.000 1.008 42 K CA 0.181 56.613 56.287 0.242 0.000 0.928 42 K CB 0.370 33.003 32.500 0.221 0.000 0.983 42 K HN 0.240 nan 8.250 nan 0.000 0.484 43 K N -0.401 120.148 120.400 0.248 0.000 2.676 43 K HA 0.253 4.571 4.320 -0.003 0.000 0.205 43 K C -0.724 176.042 176.600 0.277 0.000 1.084 43 K CA -0.417 56.047 56.287 0.295 0.000 1.057 43 K CB 0.858 33.499 32.500 0.234 0.000 0.791 43 K HN 0.164 nan 8.250 nan 0.000 0.484 44 S N 1.151 116.987 115.700 0.228 0.000 2.540 44 S HA 0.441 4.910 4.470 -0.003 0.000 0.275 44 S C -1.753 172.952 174.600 0.175 0.000 1.123 44 S CA -0.867 57.458 58.200 0.208 0.000 0.907 44 S CB 1.788 65.082 63.200 0.158 0.000 1.081 44 S HN 0.344 nan 8.310 nan 0.000 0.476 45 L N 3.467 124.797 121.223 0.178 0.000 2.296 45 L HA 0.645 4.983 4.340 -0.003 0.000 0.286 45 L C -1.285 175.692 176.870 0.179 0.000 1.023 45 L CA -0.358 54.585 54.840 0.172 0.000 0.812 45 L CB 0.711 42.874 42.059 0.174 0.000 1.223 45 L HN 0.660 nan 8.230 nan 0.000 0.421 46 I N 6.953 127.631 120.570 0.179 0.000 2.291 46 I HA 0.306 4.474 4.170 -0.003 0.000 0.290 46 I C 0.024 176.308 176.117 0.279 0.000 1.050 46 I CA -0.370 61.037 61.300 0.179 0.000 1.245 46 I CB 0.662 38.740 38.000 0.131 0.000 1.405 46 I HN 0.571 nan 8.210 nan 0.000 0.478 47 I N 3.177 123.907 120.570 0.267 0.000 2.336 47 I HA 0.446 4.614 4.170 -0.003 0.000 0.292 47 I C 0.002 176.272 176.117 0.255 0.000 0.991 47 I CA -0.525 60.972 61.300 0.329 0.000 1.227 47 I CB 1.231 39.332 38.000 0.168 0.000 1.366 47 I HN 0.404 nan 8.210 nan 0.000 0.466 48 E N 4.902 125.295 120.200 0.322 0.000 2.299 48 E HA 0.011 4.359 4.350 -0.003 0.000 0.272 48 E C 0.194 176.885 176.600 0.151 0.000 1.043 48 E CA 0.103 56.635 56.400 0.219 0.000 0.895 48 E CB 1.157 30.977 29.700 0.201 0.000 1.011 48 E HN 0.789 nan 8.360 nan 0.000 0.432 49 F N 3.926 123.893 119.950 0.027 0.000 2.046 49 F HA -0.319 4.206 4.527 -0.003 0.000 0.297 49 F C 2.458 178.245 175.800 -0.022 0.000 1.123 49 F CA 2.322 60.308 58.000 -0.023 0.000 1.199 49 F CB -0.305 38.679 39.000 -0.027 0.000 0.972 49 F HN 0.510 nan 8.300 nan 0.000 0.474 50 S N -0.333 115.436 115.700 0.115 0.000 2.420 50 S HA -0.256 4.212 4.470 -0.003 0.000 0.237 50 S C 1.688 176.251 174.600 -0.062 0.000 1.023 50 S CA 1.648 59.877 58.200 0.047 0.000 0.991 50 S CB -0.869 62.427 63.200 0.159 0.000 0.792 50 S HN 0.503 nan 8.310 nan 0.000 0.488 51 D N 1.583 121.931 120.400 -0.087 0.000 2.097 51 D HA -0.015 4.623 4.640 -0.003 0.000 0.197 51 D C 2.213 178.353 176.300 -0.266 0.000 0.984 51 D CA 1.252 55.130 54.000 -0.204 0.000 0.826 51 D CB -0.736 39.859 40.800 -0.341 0.000 0.973 51 D HN 0.360 nan 8.370 nan 0.000 0.460 52 V N 1.227 120.831 119.914 -0.516 0.000 2.233 52 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 52 V C 2.564 178.400 176.094 -0.429 0.000 1.050 52 V CA 1.435 63.280 62.300 -0.759 0.000 1.010 52 V CB -0.726 30.590 31.823 -0.845 0.000 0.637 52 V HN 0.135 nan 8.190 nan 0.000 0.444 53 L N 0.650 121.534 121.223 -0.565 0.000 2.021 53 L HA -0.238 4.100 4.340 -0.003 0.000 0.215 53 L C 2.728 179.543 176.870 -0.092 0.000 1.074 53 L CA 2.623 57.264 54.840 -0.333 0.000 0.760 53 L CB -0.903 40.961 42.059 -0.325 0.000 0.889 53 L HN 0.443 nan 8.230 nan 0.000 0.433 54 S N -1.150 114.542 115.700 -0.013 0.000 2.359 54 S HA -0.325 4.144 4.470 -0.003 0.000 0.223 54 S C 2.108 176.824 174.600 0.193 0.000 1.039 54 S CA 1.888 60.166 58.200 0.131 0.000 1.042 54 S CB -0.896 62.458 63.200 0.256 0.000 0.915 54 S HN 0.548 nan 8.310 nan 0.000 0.439 55 F N 2.027 122.055 119.950 0.129 0.000 2.234 55 F HA 0.270 4.795 4.527 -0.003 0.000 0.299 55 F C 0.756 176.602 175.800 0.077 0.000 1.087 55 F CA 1.192 59.310 58.000 0.196 0.000 1.340 55 F CB 0.195 39.433 39.000 0.398 0.000 1.031 55 F HN 0.304 nan 8.300 nan 0.000 0.500 56 N N 0.078 118.776 118.700 -0.003 0.000 2.777 56 N HA 0.004 4.743 4.740 -0.003 0.000 0.260 56 N C -0.261 175.223 175.510 -0.042 0.000 1.113 56 N CA -0.042 52.957 53.050 -0.084 0.000 0.996 56 N CB 1.001 39.462 38.487 -0.042 0.000 1.584 56 N HN 0.203 nan 8.380 nan 0.000 0.573 57 E N 1.238 121.421 120.200 -0.029 0.000 2.158 57 E HA 0.006 4.354 4.350 -0.003 0.000 0.191 57 E C 1.037 177.673 176.600 0.060 0.000 0.982 57 E CA 0.595 57.000 56.400 0.008 0.000 0.823 57 E CB 0.245 29.956 29.700 0.018 0.000 0.766 57 E HN 0.531 nan 8.360 nan 0.000 0.468 58 N N 1.204 119.938 118.700 0.057 0.000 2.104 58 N HA -0.177 4.561 4.740 -0.003 0.000 0.190 58 N C 1.924 177.538 175.510 0.173 0.000 1.024 58 N CA 0.899 54.020 53.050 0.119 0.000 0.853 58 N CB -0.249 38.319 38.487 0.136 0.000 1.008 58 N HN 0.131 nan 8.380 nan 0.000 0.424 59 L N 1.336 122.638 121.223 0.132 0.000 2.027 59 L HA 0.050 4.389 4.340 -0.003 0.000 0.206 59 L C 2.298 179.133 176.870 -0.058 0.000 1.074 59 L CA 1.415 56.278 54.840 0.038 0.000 0.745 59 L CB -1.038 41.051 42.059 0.051 0.000 0.898 59 L HN 0.125 nan 8.230 nan 0.000 0.433 60 A N -1.157 121.624 122.820 -0.065 0.000 1.892 60 A HA -0.339 3.980 4.320 -0.003 0.000 0.218 60 A C 2.343 180.013 177.584 0.143 0.000 1.188 60 A CA 2.149 54.151 52.037 -0.058 0.000 0.631 60 A CB -1.395 17.499 19.000 -0.177 0.000 0.822 60 A HN 0.634 nan 8.150 nan 0.000 0.447 61 Y N 0.876 121.191 120.300 0.025 0.000 2.081 61 Y HA -0.267 4.282 4.550 -0.003 0.000 0.280 61 Y C 2.493 178.368 175.900 -0.041 0.000 1.163 61 Y CA 2.368 60.479 58.100 0.018 0.000 1.135 61 Y CB -0.091 38.373 38.460 0.007 0.000 0.970 61 Y HN 0.361 nan 8.280 nan 0.000 0.498 62 E N 0.509 120.742 120.200 0.053 0.000 2.038 62 E HA -0.248 4.100 4.350 -0.003 0.000 0.195 62 E C 2.384 178.872 176.600 -0.186 0.000 1.000 62 E CA 1.834 58.156 56.400 -0.130 0.000 0.803 62 E CB -0.782 28.690 29.700 -0.380 0.000 0.750 62 E HN 0.614 nan 8.360 nan 0.000 0.448 63 I N 0.964 121.442 120.570 -0.153 0.000 2.113 63 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 63 I C 2.543 178.590 176.117 -0.117 0.000 1.064 63 I CA 1.304 62.531 61.300 -0.122 0.000 1.320 63 I CB -0.333 37.634 38.000 -0.054 0.000 1.028 63 I HN 0.049 nan 8.210 nan 0.000 0.406 64 I N 0.492 120.993 120.570 -0.115 0.000 2.252 64 I HA -0.268 3.901 4.170 -0.003 0.000 0.245 64 I C 1.868 177.833 176.117 -0.253 0.000 1.102 64 I CA 1.407 62.587 61.300 -0.200 0.000 1.385 64 I CB -0.381 37.474 38.000 -0.242 0.000 1.064 64 I HN 0.362 nan 8.210 nan 0.000 0.414 65 N N -0.396 118.100 118.700 -0.339 0.000 2.368 65 N HA -0.003 4.735 4.740 -0.003 0.000 0.178 65 N C 1.287 176.676 175.510 -0.202 0.000 1.076 65 N CA 0.539 53.390 53.050 -0.332 0.000 0.889 65 N CB 0.094 38.230 38.487 -0.584 0.000 1.040 65 N HN 0.447 nan 8.380 nan 0.000 0.463 66 N N 0.184 118.777 118.700 -0.178 0.000 2.510 66 N HA -0.045 4.693 4.740 -0.003 0.000 0.186 66 N C 0.379 175.814 175.510 -0.125 0.000 1.051 66 N CA 0.681 53.654 53.050 -0.128 0.000 0.877 66 N CB 0.561 38.973 38.487 -0.126 0.000 1.183 66 N HN -0.099 nan 8.380 nan 0.000 0.443 67 T N 1.281 115.749 114.554 -0.142 0.000 10.555 67 T HA -0.402 3.946 4.350 -0.003 0.000 0.353 67 T C 1.450 176.088 174.700 -0.104 0.000 1.522 67 T CA 2.363 64.388 62.100 -0.125 0.000 2.084 67 T CB -1.103 67.694 68.868 -0.117 0.000 2.477 67 T HN 0.192 nan 8.240 nan 0.000 0.766 68 K N 1.605 121.953 120.400 -0.088 0.000 2.071 68 K HA -0.063 4.255 4.320 -0.003 0.000 0.217 68 K C 0.781 177.343 176.600 -0.063 0.000 1.054 68 K CA 1.789 58.035 56.287 -0.067 0.000 0.937 68 K CB -0.557 31.908 32.500 -0.059 0.000 0.719 68 K HN 0.620 nan 8.250 nan 0.000 0.454 69 I N -0.724 119.805 120.570 -0.069 0.000 2.377 69 I HA 0.290 4.458 4.170 -0.003 0.000 0.293 69 I C 0.334 176.393 176.117 -0.097 0.000 0.987 69 I CA -0.282 60.979 61.300 -0.065 0.000 1.185 69 I CB 1.585 39.560 38.000 -0.043 0.000 1.341 69 I HN 0.410 nan 8.210 nan 0.000 0.455 70 I N 5.204 125.712 120.570 -0.103 0.000 4.459 70 I HA -0.222 3.946 4.170 -0.003 0.000 0.244 70 I C 0.631 176.644 176.117 -0.174 0.000 0.460 70 I CA 1.061 62.267 61.300 -0.157 0.000 1.392 70 I CB -1.251 36.601 38.000 -0.247 0.000 3.602 70 I HN 0.508 nan 8.210 nan 0.000 1.096 71 L N 3.190 124.318 121.223 -0.157 0.000 1.970 71 L HA -0.066 4.272 4.340 -0.003 0.000 0.212 71 L C -0.563 176.238 176.870 -0.115 0.000 1.071 71 L CA 3.304 58.052 54.840 -0.152 0.000 0.751 71 L CB -2.004 39.992 42.059 -0.105 0.000 0.889 71 L HN 0.267 nan 8.230 nan 0.000 0.432 72 P HA -0.184 nan 4.420 nan 0.000 0.219 72 P C 2.001 179.277 177.300 -0.039 0.000 1.146 72 P CA 1.494 64.562 63.100 -0.053 0.000 0.808 72 P CB -0.001 31.673 31.700 -0.044 0.000 0.779 73 I N -0.558 119.984 120.570 -0.048 0.000 2.202 73 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 73 I C 2.598 178.709 176.117 -0.010 0.000 1.091 73 I CA 1.241 62.533 61.300 -0.013 0.000 1.368 73 I CB -0.578 37.421 38.000 -0.002 0.000 1.058 73 I HN -0.157 nan 8.210 nan 0.000 0.410 74 L N 0.086 121.236 121.223 -0.121 0.000 2.083 74 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 74 L C 2.408 179.282 176.870 0.007 0.000 1.083 74 L CA 1.417 56.115 54.840 -0.237 0.000 0.752 74 L CB -0.701 40.875 42.059 -0.804 0.000 0.899 74 L HN 0.283 nan 8.230 nan 0.000 0.433 75 E N 0.328 120.525 120.200 -0.004 0.000 2.072 75 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 75 E C 2.279 178.955 176.600 0.127 0.000 0.985 75 E CA 1.020 57.465 56.400 0.074 0.000 0.801 75 E CB -0.299 29.401 29.700 -0.001 0.000 0.750 75 E HN 0.537 nan 8.360 nan 0.000 0.452 76 G N 1.257 110.110 108.800 0.089 0.000 2.440 76 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.218 76 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.218 76 G C 1.687 176.704 174.900 0.194 0.000 1.154 76 G CA 0.957 46.131 45.100 0.124 0.000 0.767 76 G HN 0.349 nan 8.290 nan 0.000 0.552 77 A N 0.334 123.269 122.820 0.192 0.000 1.902 77 A HA 0.083 4.401 4.320 -0.003 0.000 0.217 77 A C 2.350 180.078 177.584 0.241 0.000 1.181 77 A CA 1.697 53.867 52.037 0.221 0.000 0.623 77 A CB -0.441 18.720 19.000 0.269 0.000 0.818 77 A HN 0.451 nan 8.150 nan 0.000 0.443 78 L N -1.678 119.715 121.223 0.283 0.000 2.017 78 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 78 L C 2.260 179.264 176.870 0.223 0.000 1.073 78 L CA 2.281 57.259 54.840 0.231 0.000 0.745 78 L CB -1.090 41.137 42.059 0.280 0.000 0.894 78 L HN 0.488 nan 8.230 nan 0.000 0.432 79 Y N 0.717 121.088 120.300 0.117 0.000 2.114 79 Y HA -0.305 4.244 4.550 -0.002 0.000 0.282 79 Y C 2.301 178.258 175.900 0.095 0.000 1.165 79 Y CA 2.160 60.324 58.100 0.107 0.000 1.148 79 Y CB -0.465 38.057 38.460 0.104 0.000 0.972 79 Y HN 0.354 nan 8.280 nan 0.000 0.504 80 D N -1.353 119.142 120.400 0.159 0.000 2.087 80 D HA -0.235 4.403 4.640 -0.003 0.000 0.192 80 D C 2.106 178.407 176.300 0.001 0.000 0.993 80 D CA 2.034 56.070 54.000 0.060 0.000 0.828 80 D CB -0.793 40.074 40.800 0.113 0.000 0.968 80 D HN 0.546 nan 8.370 nan 0.000 0.448 81 H N -0.001 119.051 119.070 -0.030 0.000 2.394 81 H HA -0.106 4.449 4.556 -0.003 0.000 0.297 81 H C 2.070 177.326 175.328 -0.121 0.000 1.113 81 H CA 1.596 57.605 56.048 -0.066 0.000 1.277 81 H CB -0.227 29.498 29.762 -0.062 0.000 1.370 81 H HN 0.143 nan 8.280 nan 0.000 0.506 82 I N -0.292 120.234 120.570 -0.074 0.000 2.233 82 I HA -0.233 3.935 4.170 -0.003 0.000 0.243 82 I C 2.211 178.168 176.117 -0.265 0.000 1.093 82 I CA 0.889 62.058 61.300 -0.218 0.000 1.380 82 I CB -0.211 37.578 38.000 -0.352 0.000 1.067 82 I HN 0.271 nan 8.210 nan 0.000 0.413 83 L N 0.256 121.310 121.223 -0.282 0.000 2.187 83 L HA -0.253 4.086 4.340 -0.003 0.000 0.213 83 L C 2.560 179.336 176.870 -0.156 0.000 1.100 83 L CA 1.240 55.952 54.840 -0.214 0.000 0.765 83 L CB -0.489 41.422 42.059 -0.247 0.000 0.904 83 L HN 0.399 nan 8.230 nan 0.000 0.437 84 Q N -0.017 119.674 119.800 -0.182 0.000 2.297 84 Q HA -0.132 4.206 4.340 -0.003 0.000 0.204 84 Q C 2.120 178.006 176.000 -0.189 0.000 0.962 84 Q CA 0.913 56.611 55.803 -0.176 0.000 0.879 84 Q CB 0.211 28.821 28.738 -0.214 0.000 0.947 84 Q HN 0.579 nan 8.270 nan 0.000 0.462 85 L N -1.125 119.967 121.223 -0.219 0.000 2.298 85 L HA 0.204 4.542 4.340 -0.003 0.000 0.209 85 L C 0.720 177.517 176.870 -0.121 0.000 1.084 85 L CA 0.355 55.086 54.840 -0.180 0.000 0.816 85 L CB 0.408 42.344 42.059 -0.205 0.000 0.967 85 L HN 0.049 nan 8.230 nan 0.000 0.460 86 D N -0.273 120.059 120.400 -0.113 0.000 2.411 86 D HA 0.155 4.793 4.640 -0.003 0.000 0.239 86 D C -2.256 174.028 176.300 -0.027 0.000 1.307 86 D CA -1.161 52.804 54.000 -0.059 0.000 0.930 86 D CB 1.832 42.605 40.800 -0.045 0.000 1.395 86 D HN -0.177 nan 8.370 nan 0.000 0.536 87 P HA -0.067 nan 4.420 nan 0.000 0.223 87 P C 1.255 178.572 177.300 0.027 0.000 1.144 87 P CA 0.959 64.052 63.100 -0.012 0.000 0.783 87 P CB 0.234 31.924 31.700 -0.016 0.000 0.771 88 T N -2.257 112.321 114.554 0.040 0.000 2.929 88 T HA -0.211 4.138 4.350 -0.003 0.000 0.271 88 T C 1.495 176.247 174.700 0.086 0.000 1.085 88 T CA 0.885 63.016 62.100 0.052 0.000 1.125 88 T CB -1.020 67.875 68.868 0.045 0.000 0.874 88 T HN 0.117 nan 8.240 nan 0.000 0.494 89 Y N 1.957 122.241 120.300 -0.026 0.000 2.207 89 Y HA -0.029 4.519 4.550 -0.003 0.000 0.287 89 Y C 1.476 177.393 175.900 0.029 0.000 1.156 89 Y CA 0.689 58.784 58.100 -0.009 0.000 1.182 89 Y CB -0.473 37.958 38.460 -0.049 0.000 0.979 89 Y HN 0.141 nan 8.280 nan 0.000 0.521 90 Q N 1.114 120.964 119.800 0.083 0.000 2.394 90 Q HA -0.068 4.270 4.340 -0.003 0.000 0.303 90 Q C 0.277 176.289 176.000 0.020 0.000 1.117 90 Q CA 1.004 56.850 55.803 0.072 0.000 0.966 90 Q CB 0.178 28.956 28.738 0.067 0.000 1.275 90 Q HN 0.435 nan 8.270 nan 0.000 0.429 91 R N 1.550 122.068 120.500 0.030 0.000 3.770 91 R HA -0.246 4.092 4.340 -0.003 0.000 0.305 91 R C -0.749 175.537 176.300 -0.023 0.000 1.184 91 R CA 0.909 57.015 56.100 0.010 0.000 0.823 91 R CB -1.382 28.927 30.300 0.016 0.000 1.285 91 R HN 0.780 nan 8.270 nan 0.000 0.499 92 D N -1.032 119.327 120.400 -0.069 0.000 2.315 92 D HA 0.223 4.861 4.640 -0.003 0.000 0.272 92 D C -0.054 176.157 176.300 -0.150 0.000 1.238 92 D CA 0.496 54.429 54.000 -0.110 0.000 1.160 92 D CB 0.465 41.164 40.800 -0.168 0.000 1.780 92 D HN -0.030 nan 8.370 nan 0.000 0.484 93 I N 1.258 121.676 120.570 -0.255 0.000 2.608 93 I HA 0.171 4.339 4.170 -0.003 0.000 0.295 93 I C 0.597 176.717 176.117 0.005 0.000 1.049 93 I CA -0.279 60.896 61.300 -0.210 0.000 1.063 93 I CB 2.473 40.180 38.000 -0.487 0.000 1.248 93 I HN -0.046 nan 8.210 nan 0.000 0.424 94 E N 2.999 123.188 120.200 -0.019 0.000 2.571 94 E HA 0.343 4.692 4.350 -0.003 0.000 0.222 94 E C -0.353 175.926 176.600 -0.535 0.000 0.904 94 E CA -0.330 55.996 56.400 -0.124 0.000 1.157 94 E CB 0.718 30.379 29.700 -0.065 0.000 1.158 94 E HN 0.408 nan 8.360 nan 0.000 0.540 95 K N 0.356 120.549 120.400 -0.345 0.000 2.482 95 K HA 0.377 4.695 4.320 -0.003 0.000 0.257 95 K C 0.089 176.576 176.600 -0.188 0.000 0.969 95 K CA -0.297 55.747 56.287 -0.405 0.000 0.842 95 K CB 2.737 35.015 32.500 -0.371 0.000 1.359 95 K HN -0.042 nan 8.250 nan 0.000 0.441 96 V N -2.960 116.864 119.914 -0.149 0.000 3.572 96 V HA 0.216 4.335 4.120 -0.003 0.000 0.260 96 V C -0.194 175.928 176.094 0.047 0.000 1.324 96 V CA -0.240 62.096 62.300 0.061 0.000 1.068 96 V CB -0.547 31.433 31.823 0.260 0.000 0.837 96 V HN 0.840 nan 8.190 nan 0.000 0.450 97 H N 0.087 119.194 119.070 0.061 0.000 3.750 97 H HA -0.096 4.458 4.556 -0.003 0.000 0.291 97 H C -0.632 174.735 175.328 0.065 0.000 0.758 97 H CA 0.575 56.648 56.048 0.042 0.000 0.856 97 H CB -0.850 28.936 29.762 0.038 0.000 1.390 97 H HN 0.367 nan 8.280 nan 0.000 0.319 98 V N 6.434 126.439 119.914 0.152 0.000 2.333 98 V HA 0.232 4.351 4.120 -0.003 0.000 0.274 98 V C 0.998 177.144 176.094 0.088 0.000 1.028 98 V CA -0.318 62.055 62.300 0.122 0.000 0.851 98 V CB 1.166 33.029 31.823 0.066 0.000 1.000 98 V HN 0.420 nan 8.190 nan 0.000 0.456 99 R N 4.841 125.404 120.500 0.105 0.000 2.215 99 R HA 0.470 4.809 4.340 -0.003 0.000 0.337 99 R C -0.922 175.420 176.300 0.071 0.000 1.010 99 R CA -0.707 55.433 56.100 0.068 0.000 0.871 99 R CB 1.229 31.566 30.300 0.062 0.000 1.134 99 R HN 0.475 nan 8.270 nan 0.000 0.477 100 I N 2.879 123.476 120.570 0.045 0.000 2.519 100 I HA 0.140 4.309 4.170 -0.003 0.000 0.287 100 I C 0.173 176.329 176.117 0.065 0.000 1.047 100 I CA -0.133 61.207 61.300 0.067 0.000 1.381 100 I CB 1.518 39.553 38.000 0.058 0.000 1.417 100 I HN 0.214 nan 8.210 nan 0.000 0.540 101 V N 4.357 124.333 119.914 0.103 0.000 2.962 101 V HA 0.698 4.816 4.120 -0.003 0.000 0.313 101 V C 0.356 176.520 176.094 0.116 0.000 1.099 101 V CA -0.225 62.125 62.300 0.084 0.000 0.971 101 V CB 1.866 33.739 31.823 0.083 0.000 1.028 101 V HN 0.902 nan 8.190 nan 0.000 0.430 102 G N 3.852 112.690 108.800 0.064 0.000 2.256 102 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.272 102 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.272 102 G C -0.090 174.841 174.900 0.051 0.000 1.076 102 G CA 0.471 45.614 45.100 0.071 0.000 0.882 102 G HN 1.171 nan 8.290 nan 0.000 0.497 103 I N -2.417 118.086 120.570 -0.113 0.000 2.764 103 I HA 0.572 4.741 4.170 -0.003 0.000 0.294 103 I C -0.277 175.656 176.117 -0.307 0.000 1.045 103 I CA -2.271 58.760 61.300 -0.449 0.000 1.340 103 I CB 1.024 38.643 38.000 -0.635 0.000 1.436 103 I HN -0.055 nan 8.210 nan 0.000 0.567 104 P HA -0.070 nan 4.420 nan 0.000 0.229 104 P C 0.763 177.969 177.300 -0.158 0.000 1.160 104 P CA 0.714 63.714 63.100 -0.167 0.000 0.777 104 P CB -0.025 31.611 31.700 -0.106 0.000 0.814 105 R N 1.194 121.560 120.500 -0.224 0.000 4.886 105 R HA 0.150 4.489 4.340 -0.003 0.000 0.181 105 R C -0.605 175.620 176.300 -0.125 0.000 1.989 105 R CA -0.071 55.927 56.100 -0.170 0.000 1.623 105 R CB -1.773 28.401 30.300 -0.210 0.000 1.383 105 R HN -0.073 nan 8.270 nan 0.000 0.847 106 V N 4.373 124.232 119.914 -0.092 0.000 2.389 106 V HA 0.217 4.335 4.120 -0.003 0.000 0.264 106 V C 0.582 176.643 176.094 -0.056 0.000 1.049 106 V CA -0.266 61.993 62.300 -0.068 0.000 0.932 106 V CB 0.694 32.487 31.823 -0.049 0.000 1.011 106 V HN 0.365 nan 8.190 nan 0.000 0.475 107 I N 4.090 124.626 120.570 -0.056 0.000 2.441 107 I HA 0.369 4.537 4.170 -0.003 0.000 0.295 107 I C 0.474 176.569 176.117 -0.036 0.000 0.994 107 I CA -0.606 60.666 61.300 -0.046 0.000 1.144 107 I CB 1.825 39.795 38.000 -0.050 0.000 1.314 107 I HN 0.559 nan 8.210 nan 0.000 0.445 108 E N 4.436 124.619 120.200 -0.028 0.000 2.376 108 E HA 0.019 4.367 4.350 -0.003 0.000 0.266 108 E C 0.896 177.484 176.600 -0.021 0.000 1.009 108 E CA -0.092 56.295 56.400 -0.022 0.000 0.902 108 E CB 1.253 30.942 29.700 -0.017 0.000 0.972 108 E HN 0.516 nan 8.360 nan 0.000 0.439 109 L N 4.250 125.461 121.223 -0.019 0.000 2.051 109 L HA -0.278 4.060 4.340 -0.003 0.000 0.214 109 L C 2.454 179.316 176.870 -0.012 0.000 1.076 109 L CA 1.741 56.571 54.840 -0.017 0.000 0.758 109 L CB -0.096 41.956 42.059 -0.013 0.000 0.890 109 L HN 0.534 nan 8.230 nan 0.000 0.433 110 R N -0.555 119.939 120.500 -0.010 0.000 2.193 110 R HA -0.124 4.214 4.340 -0.003 0.000 0.229 110 R C 1.526 177.821 176.300 -0.008 0.000 1.110 110 R CA 0.911 57.007 56.100 -0.007 0.000 0.988 110 R CB 0.113 30.409 30.300 -0.006 0.000 0.871 110 R HN 0.259 nan 8.270 nan 0.000 0.458 111 K N 0.254 120.647 120.400 -0.012 0.000 2.404 111 K HA 0.124 4.442 4.320 -0.003 0.000 0.194 111 K C 0.337 176.927 176.600 -0.017 0.000 1.023 111 K CA 0.058 56.337 56.287 -0.014 0.000 1.094 111 K CB 0.381 32.871 32.500 -0.017 0.000 0.841 111 K HN 0.228 nan 8.250 nan 0.000 0.523 112 I N 3.056 123.615 120.570 -0.018 0.000 2.752 112 I HA -0.118 4.050 4.170 -0.003 0.000 0.289 112 I C 0.709 176.816 176.117 -0.017 0.000 1.197 112 I CA 0.657 61.943 61.300 -0.022 0.000 1.432 112 I CB 0.160 38.147 38.000 -0.022 0.000 1.359 112 I HN -0.083 nan 8.210 nan 0.000 0.571 113 R N 3.113 123.600 120.500 -0.021 0.000 2.905 113 R HA 0.254 4.593 4.340 -0.003 0.000 0.260 113 R C 0.970 177.257 176.300 -0.021 0.000 1.086 113 R CA -0.552 55.538 56.100 -0.015 0.000 0.978 113 R CB 1.105 31.397 30.300 -0.014 0.000 1.215 113 R HN 0.622 nan 8.270 nan 0.000 0.480 114 S N -0.196 115.494 115.700 -0.016 0.000 2.400 114 S HA -0.161 4.307 4.470 -0.003 0.000 0.232 114 S C 1.382 175.963 174.600 -0.032 0.000 1.025 114 S CA 2.278 60.464 58.200 -0.022 0.000 0.993 114 S CB -0.429 62.762 63.200 -0.015 0.000 0.808 114 S HN 0.730 nan 8.310 nan 0.000 0.478 115 T N -1.554 112.982 114.554 -0.030 0.000 3.155 115 T HA 0.047 4.395 4.350 -0.003 0.000 0.264 115 T C 0.879 175.550 174.700 -0.047 0.000 1.160 115 T CA 0.976 63.055 62.100 -0.035 0.000 1.075 115 T CB -0.289 68.561 68.868 -0.030 0.000 0.921 115 T HN 0.370 nan 8.240 nan 0.000 0.533 116 D N 0.288 120.657 120.400 -0.050 0.000 2.392 116 D HA 0.243 4.881 4.640 -0.003 0.000 0.206 116 D C 0.335 176.590 176.300 -0.076 0.000 1.046 116 D CA -0.189 53.773 54.000 -0.064 0.000 0.865 116 D CB 0.071 40.835 40.800 -0.060 0.000 0.969 116 D HN 0.368 nan 8.370 nan 0.000 0.509 117 I N 0.476 121.004 120.570 -0.071 0.000 2.683 117 I HA 0.172 4.341 4.170 -0.003 0.000 0.286 117 I C 1.679 177.743 176.117 -0.089 0.000 1.175 117 I CA 1.000 62.249 61.300 -0.085 0.000 1.429 117 I CB 0.715 38.670 38.000 -0.075 0.000 1.371 117 I HN 0.259 nan 8.210 nan 0.000 0.569 118 G N 4.406 113.144 108.800 -0.105 0.000 2.194 118 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.236 118 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.236 118 G C 0.455 175.292 174.900 -0.106 0.000 0.987 118 G CA -0.330 44.710 45.100 -0.100 0.000 0.635 118 G HN 0.504 nan 8.290 nan 0.000 0.520 119 K N -0.200 120.133 120.400 -0.111 0.000 2.118 119 K HA 0.655 4.973 4.320 -0.003 0.000 0.254 119 K C -0.211 176.310 176.600 -0.131 0.000 0.961 119 K CA -1.020 55.192 56.287 -0.125 0.000 0.876 119 K CB 1.982 34.408 32.500 -0.122 0.000 1.077 119 K HN 0.140 nan 8.250 nan 0.000 0.440 120 L N 5.074 126.210 121.223 -0.144 0.000 2.369 120 L HA 0.302 4.640 4.340 -0.003 0.000 0.279 120 L C -0.547 176.231 176.870 -0.153 0.000 1.108 120 L CA 0.384 55.139 54.840 -0.143 0.000 0.852 120 L CB -0.260 41.711 42.059 -0.146 0.000 1.169 120 L HN 0.551 nan 8.230 nan 0.000 0.452 121 I N 0.701 121.191 120.570 -0.134 0.000 3.322 121 I HA 0.731 4.900 4.170 -0.003 0.000 0.313 121 I C -0.568 175.481 176.117 -0.114 0.000 1.129 121 I CA -0.663 60.559 61.300 -0.130 0.000 0.963 121 I CB 2.434 40.368 38.000 -0.110 0.000 1.273 121 I HN 0.358 nan 8.210 nan 0.000 0.473 122 T N 2.592 117.084 114.554 -0.103 0.000 2.886 122 T HA 0.685 5.033 4.350 -0.003 0.000 0.292 122 T C -0.754 173.906 174.700 -0.066 0.000 1.012 122 T CA -0.297 61.753 62.100 -0.084 0.000 0.982 122 T CB 1.535 70.352 68.868 -0.085 0.000 1.018 122 T HN 0.430 nan 8.240 nan 0.000 0.451 123 I N 2.278 122.815 120.570 -0.055 0.000 2.582 123 I HA 0.377 4.545 4.170 -0.003 0.000 0.292 123 I C -1.058 175.038 176.117 -0.035 0.000 1.066 123 I CA -0.766 60.508 61.300 -0.044 0.000 1.053 123 I CB 2.149 40.123 38.000 -0.042 0.000 1.241 123 I HN 0.473 nan 8.210 nan 0.000 0.421 124 D N 4.368 124.751 120.400 -0.029 0.000 2.278 124 D HA 0.743 5.381 4.640 -0.003 0.000 0.245 124 D C -0.393 175.896 176.300 -0.019 0.000 1.052 124 D CA 0.060 54.046 54.000 -0.022 0.000 0.834 124 D CB 2.193 42.981 40.800 -0.019 0.000 1.194 124 D HN 0.752 nan 8.370 nan 0.000 0.481 125 G N 1.610 110.400 108.800 -0.017 0.000 2.554 125 G HA2 0.472 4.430 3.960 -0.003 0.000 0.306 125 G HA3 0.472 4.430 3.960 -0.003 0.000 0.306 125 G C -1.684 173.208 174.900 -0.014 0.000 1.320 125 G CA -0.602 44.489 45.100 -0.015 0.000 0.800 125 G HN 0.375 nan 8.290 nan 0.000 0.481 126 I N 0.379 120.941 120.570 -0.013 0.000 2.378 126 I HA 0.406 4.574 4.170 -0.003 0.000 0.291 126 I C -0.215 175.893 176.117 -0.014 0.000 0.992 126 I CA -0.623 60.670 61.300 -0.012 0.000 1.154 126 I CB 1.785 39.779 38.000 -0.009 0.000 1.315 126 I HN 0.409 nan 8.210 nan 0.000 0.448 127 L N 8.106 129.319 121.223 -0.016 0.000 2.369 127 L HA 0.224 4.562 4.340 -0.003 0.000 0.279 127 L C 0.880 177.741 176.870 -0.015 0.000 1.108 127 L CA 0.439 55.268 54.840 -0.019 0.000 0.852 127 L CB 0.798 42.843 42.059 -0.023 0.000 1.169 127 L HN 0.602 nan 8.230 nan 0.000 0.452 128 V N 1.441 121.346 119.914 -0.014 0.000 3.621 128 V HA 0.403 4.521 4.120 -0.003 0.000 0.263 128 V C 0.504 176.592 176.094 -0.010 0.000 1.272 128 V CA 0.060 62.354 62.300 -0.010 0.000 1.080 128 V CB -0.447 31.372 31.823 -0.007 0.000 0.816 128 V HN 0.758 nan 8.190 nan 0.000 0.451 129 K N 0.976 121.368 120.400 -0.014 0.000 2.523 129 K HA 0.661 4.979 4.320 -0.003 0.000 0.257 129 K C -1.624 174.963 176.600 -0.022 0.000 0.932 129 K CA -0.368 55.911 56.287 -0.012 0.000 0.812 129 K CB 2.799 35.294 32.500 -0.007 0.000 1.326 129 K HN 0.284 nan 8.250 nan 0.000 0.433 130 V N -0.326 119.577 119.914 -0.018 0.000 2.760 130 V HA 0.601 4.719 4.120 -0.003 0.000 0.309 130 V C -0.044 176.047 176.094 -0.005 0.000 1.077 130 V CA -0.697 61.587 62.300 -0.027 0.000 0.910 130 V CB 1.149 32.955 31.823 -0.028 0.000 1.008 130 V HN 0.903 nan 8.190 nan 0.000 0.424 131 T N 2.355 116.910 114.554 0.001 0.000 2.813 131 T HA 0.535 4.883 4.350 -0.003 0.000 0.297 131 T C -1.899 172.831 174.700 0.049 0.000 1.036 131 T CA -1.062 61.067 62.100 0.048 0.000 1.044 131 T CB 0.930 69.869 68.868 0.118 0.000 0.993 131 T HN 0.810 nan 8.240 nan 0.000 0.535 132 P HA 0.175 nan 4.420 nan 0.000 0.272 132 P C -0.288 177.072 177.300 0.100 0.000 1.254 132 P CA -0.557 62.581 63.100 0.063 0.000 0.795 132 P CB 0.278 32.012 31.700 0.057 0.000 1.022 133 V N 1.252 121.219 119.914 0.089 0.000 2.572 133 V HA 0.095 4.213 4.120 -0.003 0.000 0.291 133 V C 0.929 177.111 176.094 0.147 0.000 1.039 133 V CA 0.654 63.027 62.300 0.122 0.000 1.055 133 V CB -0.429 31.444 31.823 0.084 0.000 0.969 133 V HN 0.522 nan 8.190 nan 0.000 0.482 134 K N 2.866 123.405 120.400 0.231 0.000 2.261 134 K HA 0.663 4.982 4.320 -0.003 0.000 0.242 134 K C -0.987 175.697 176.600 0.140 0.000 1.083 134 K CA -0.991 55.389 56.287 0.156 0.000 0.880 134 K CB 1.586 34.159 32.500 0.122 0.000 1.353 134 K HN 0.530 nan 8.250 nan 0.000 0.486 135 E N 1.596 121.813 120.200 0.028 0.000 2.210 135 E HA 0.250 4.598 4.350 -0.003 0.000 0.266 135 E C -1.173 175.390 176.600 -0.062 0.000 0.883 135 E CA -0.620 55.801 56.400 0.034 0.000 0.761 135 E CB 2.313 32.032 29.700 0.032 0.000 1.156 135 E HN 0.361 nan 8.360 nan 0.000 0.412 136 R N 3.291 123.790 120.500 -0.002 0.000 2.393 136 R HA 0.412 4.750 4.340 -0.003 0.000 0.310 136 R C -0.150 176.195 176.300 0.075 0.000 0.968 136 R CA -0.571 55.493 56.100 -0.059 0.000 0.867 136 R CB 0.668 30.941 30.300 -0.045 0.000 1.124 136 R HN 0.509 nan 8.270 nan 0.000 0.450 137 I N 6.065 126.649 120.570 0.024 0.000 2.598 137 I HA -0.060 4.109 4.170 -0.003 0.000 0.284 137 I C 0.487 176.702 176.117 0.162 0.000 1.140 137 I CA 0.377 61.704 61.300 0.045 0.000 1.420 137 I CB 0.511 38.500 38.000 -0.018 0.000 1.387 137 I HN 0.807 nan 8.210 nan 0.000 0.553 138 Y N 4.101 124.405 120.300 0.006 0.000 2.426 138 Y HA 0.474 5.022 4.550 -0.004 0.000 0.249 138 Y C 0.364 176.272 175.900 0.013 0.000 1.103 138 Y CA -0.717 57.395 58.100 0.020 0.000 1.256 138 Y CB 0.373 38.852 38.460 0.030 0.000 1.208 138 Y HN 0.389 nan 8.280 nan 0.000 0.519 139 K N 1.551 121.754 120.400 -0.330 0.000 2.553 139 K HA 0.724 5.042 4.320 -0.003 0.000 0.250 139 K C -1.316 175.155 176.600 -0.214 0.000 0.953 139 K CA -0.634 55.516 56.287 -0.228 0.000 0.800 139 K CB 1.825 34.151 32.500 -0.291 0.000 1.243 139 K HN 0.233 nan 8.250 nan 0.000 0.435 140 A N 2.008 124.751 122.820 -0.128 0.000 2.256 140 A HA 0.676 4.994 4.320 -0.003 0.000 0.318 140 A C -0.712 176.697 177.584 -0.292 0.000 1.103 140 A CA -0.463 51.405 52.037 -0.281 0.000 0.860 140 A CB 1.191 19.899 19.000 -0.487 0.000 1.182 140 A HN 0.616 nan 8.150 nan 0.000 0.501 141 T N 1.022 115.325 114.554 -0.419 0.000 2.809 141 T HA 0.548 4.896 4.350 -0.003 0.000 0.284 141 T C -1.179 173.149 174.700 -0.619 0.000 0.992 141 T CA 0.182 62.043 62.100 -0.399 0.000 0.957 141 T CB 0.244 68.968 68.868 -0.240 0.000 0.942 141 T HN 0.398 nan 8.240 nan 0.000 0.439 142 Y N 1.483 121.435 120.300 -0.581 0.000 2.488 142 Y HA 0.611 5.159 4.550 -0.004 0.000 0.325 142 Y C 0.637 176.277 175.900 -0.433 0.000 1.204 142 Y CA -0.998 56.792 58.100 -0.516 0.000 1.229 142 Y CB 1.252 39.366 38.460 -0.577 0.000 1.274 142 Y HN 0.343 nan 8.280 nan 0.000 0.493 143 K N 1.128 121.595 120.400 0.111 0.000 2.463 143 K HA 0.181 4.500 4.320 -0.003 0.000 0.255 143 K C -1.474 175.347 176.600 0.368 0.000 0.942 143 K CA -0.595 55.808 56.287 0.194 0.000 0.814 143 K CB 0.817 33.379 32.500 0.104 0.000 1.122 143 K HN 0.909 nan 8.250 nan 0.000 0.425 144 H N 5.494 124.769 119.070 0.341 0.000 3.089 144 H HA 0.112 4.666 4.556 -0.004 0.000 0.262 144 H C -0.326 175.029 175.328 0.045 0.000 1.160 144 H CA -0.768 55.398 56.048 0.197 0.000 1.482 144 H CB 0.325 30.247 29.762 0.267 0.000 1.511 144 H HN 0.413 nan 8.280 nan 0.000 0.483 145 I N 6.479 127.055 120.570 0.010 0.000 2.460 145 I HA -0.032 4.136 4.170 -0.003 0.000 0.297 145 I C -0.033 175.933 176.117 -0.253 0.000 1.139 145 I CA 0.807 62.046 61.300 -0.101 0.000 1.340 145 I CB -0.624 37.339 38.000 -0.062 0.000 1.444 145 I HN 0.604 nan 8.210 nan 0.000 0.557 146 H N 8.084 126.901 119.070 -0.421 0.000 3.184 146 H HA 0.200 4.754 4.556 -0.003 0.000 0.317 146 H C -2.385 172.789 175.328 -0.257 0.000 1.065 146 H CA -1.406 54.380 56.048 -0.437 0.000 1.462 146 H CB 2.220 31.476 29.762 -0.843 0.000 2.037 146 H HN 0.125 nan 8.280 nan 0.000 0.431 147 P HA -0.169 nan 4.420 nan 0.000 0.218 147 P C 0.648 177.999 177.300 0.085 0.000 1.150 147 P CA 1.456 64.565 63.100 0.016 0.000 0.841 147 P CB 0.457 32.135 31.700 -0.037 0.000 0.784 148 D N -2.738 117.790 120.400 0.213 0.000 2.348 148 D HA -0.003 4.635 4.640 -0.003 0.000 0.211 148 D C 1.675 177.964 176.300 -0.019 0.000 0.998 148 D CA 0.362 54.398 54.000 0.058 0.000 0.873 148 D CB -0.292 40.508 40.800 -0.000 0.000 0.925 148 D HN 0.210 nan 8.370 nan 0.000 0.524 149 C N -1.018 118.260 119.300 -0.036 0.000 3.164 149 C HA 0.284 4.742 4.460 -0.003 0.000 0.184 149 C C 0.764 175.775 174.990 0.035 0.000 2.500 149 C CA 0.219 59.232 59.018 -0.007 0.000 1.179 149 C CB -0.280 27.463 27.740 0.005 0.000 1.239 149 C HN 0.214 nan 8.230 nan 0.000 0.738 150 M N 1.169 120.782 119.600 0.022 0.000 2.653 150 M HA -0.134 4.344 4.480 -0.003 0.000 0.203 150 M C -0.408 175.958 176.300 0.110 0.000 0.502 150 M CA 0.692 56.023 55.300 0.052 0.000 0.601 150 M CB -1.511 31.103 32.600 0.022 0.000 2.228 150 M HN 0.675 nan 8.290 nan 0.000 0.711 151 Q N -0.082 119.830 119.800 0.186 0.000 2.204 151 Q HA 0.571 4.909 4.340 -0.003 0.000 0.254 151 Q C -0.284 175.886 176.000 0.284 0.000 0.981 151 Q CA -0.687 55.241 55.803 0.210 0.000 0.897 151 Q CB 1.499 30.370 28.738 0.223 0.000 1.273 151 Q HN 0.457 nan 8.270 nan 0.000 0.464 152 E N 0.799 121.137 120.200 0.231 0.000 2.221 152 E HA 0.611 4.959 4.350 -0.003 0.000 0.268 152 E C -1.176 175.592 176.600 0.281 0.000 0.933 152 E CA -0.529 55.969 56.400 0.163 0.000 0.809 152 E CB 1.420 31.153 29.700 0.055 0.000 1.190 152 E HN 0.383 nan 8.360 nan 0.000 0.406 153 F N -1.753 118.283 119.950 0.143 0.000 2.665 153 F HA 0.394 4.918 4.527 -0.004 0.000 0.308 153 F C -0.603 175.300 175.800 0.173 0.000 1.112 153 F CA -1.225 56.865 58.000 0.151 0.000 0.972 153 F CB 0.798 39.910 39.000 0.188 0.000 1.295 153 F HN 0.156 nan 8.300 nan 0.000 0.440 154 E N 2.557 122.909 120.200 0.253 0.000 2.373 154 E HA -0.050 4.298 4.350 -0.003 0.000 0.267 154 E C -0.362 176.498 176.600 0.434 0.000 1.032 154 E CA -0.327 56.175 56.400 0.169 0.000 0.889 154 E CB 1.649 31.403 29.700 0.090 0.000 0.984 154 E HN 0.873 nan 8.360 nan 0.000 0.425 155 W N 3.758 125.120 121.300 0.102 0.000 2.632 155 W HA 0.044 4.703 4.660 -0.001 0.000 0.297 155 W C -1.573 175.044 176.519 0.164 0.000 1.033 155 W CA -0.259 57.242 57.345 0.261 0.000 1.460 155 W CB -0.663 29.026 29.460 0.382 0.000 1.286 155 W HN 0.302 nan 8.180 nan 0.000 0.478 156 P HA -0.015 nan 4.420 nan 0.000 0.259 156 P C -1.415 175.574 177.300 -0.517 0.000 1.211 156 P CA 0.954 63.485 63.100 -0.949 0.000 0.810 156 P CB -0.143 31.302 31.700 -0.424 0.000 0.815 157 E N 2.733 122.584 120.200 -0.582 0.000 2.257 157 E HA 0.098 4.446 4.350 -0.003 0.000 0.278 157 E C -0.131 176.352 176.600 -0.195 0.000 1.049 157 E CA -0.346 55.890 56.400 -0.274 0.000 0.876 157 E CB -0.146 29.424 29.700 -0.217 0.000 1.035 157 E HN 0.332 nan 8.360 nan 0.000 0.419 158 D N 1.194 121.525 120.400 -0.115 0.000 3.068 158 D HA -0.184 4.454 4.640 -0.003 0.000 0.218 158 D C -0.559 175.695 176.300 -0.076 0.000 1.145 158 D CA 1.614 55.568 54.000 -0.077 0.000 0.896 158 D CB -0.839 39.917 40.800 -0.073 0.000 1.105 158 D HN 0.619 nan 8.370 nan 0.000 0.423 159 E N -0.594 119.551 120.200 -0.092 0.000 2.388 159 E HA 0.293 4.641 4.350 -0.003 0.000 0.280 159 E C -1.329 175.239 176.600 -0.054 0.000 1.019 159 E CA -0.715 55.638 56.400 -0.078 0.000 0.806 159 E CB 1.464 31.089 29.700 -0.124 0.000 1.246 159 E HN 0.008 nan 8.360 nan 0.000 0.443 160 E N 2.696 122.895 120.200 -0.003 0.000 2.318 160 E HA 0.213 4.561 4.350 -0.003 0.000 0.265 160 E C -0.265 176.361 176.600 0.044 0.000 1.069 160 E CA -0.588 55.844 56.400 0.054 0.000 0.893 160 E CB 0.936 30.690 29.700 0.089 0.000 1.076 160 E HN 0.500 nan 8.360 nan 0.000 0.414 161 M N 3.989 123.640 119.600 0.085 0.000 2.246 161 M HA 0.133 4.611 4.480 -0.003 0.000 0.350 161 M C -1.965 174.396 176.300 0.102 0.000 1.406 161 M CA -1.317 54.044 55.300 0.102 0.000 1.089 161 M CB 0.296 32.973 32.600 0.128 0.000 1.782 161 M HN 0.230 nan 8.290 nan 0.000 0.457 162 P HA -0.022 nan 4.420 nan 0.000 0.269 162 P C 0.362 177.720 177.300 0.096 0.000 1.217 162 P CA -0.002 63.153 63.100 0.092 0.000 0.783 162 P CB 0.461 32.214 31.700 0.089 0.000 0.898 163 E N 0.247 120.506 120.200 0.099 0.000 2.219 163 E HA -0.137 4.212 4.350 -0.003 0.000 0.198 163 E C 1.379 178.011 176.600 0.054 0.000 0.998 163 E CA 1.097 57.547 56.400 0.085 0.000 0.818 163 E CB 0.052 29.814 29.700 0.104 0.000 0.741 163 E HN 0.122 nan 8.360 nan 0.000 0.477 164 V N 0.491 120.447 119.914 0.069 0.000 3.052 164 V HA -0.035 4.083 4.120 -0.003 0.000 0.254 164 V C 0.539 176.669 176.094 0.060 0.000 1.100 164 V CA 0.637 62.973 62.300 0.059 0.000 1.112 164 V CB -0.327 31.539 31.823 0.073 0.000 0.738 164 V HN 0.448 nan 8.190 nan 0.000 0.469 165 L N 1.674 122.949 121.223 0.086 0.000 2.456 165 L HA -0.134 4.205 4.340 -0.003 0.000 0.574 165 L C -0.358 176.586 176.870 0.123 0.000 1.000 165 L CA 0.737 55.644 54.840 0.112 0.000 1.269 165 L CB -0.607 41.498 42.059 0.077 0.000 1.865 165 L HN 0.735 nan 8.230 nan 0.000 0.941 166 E N 4.748 125.059 120.200 0.186 0.000 2.392 166 E HA 0.890 5.238 4.350 -0.003 0.000 0.269 166 E C -0.780 175.849 176.600 0.048 0.000 0.924 166 E CA -0.963 55.519 56.400 0.137 0.000 0.784 166 E CB 2.027 31.837 29.700 0.182 0.000 1.292 166 E HN 0.609 nan 8.360 nan 0.000 0.447 167 M N -0.992 118.446 119.600 -0.270 0.000 2.575 167 M HA 0.585 5.063 4.480 -0.003 0.000 0.284 167 M C -2.811 172.891 176.300 -0.997 0.000 1.253 167 M CA -2.161 52.570 55.300 -0.948 0.000 0.861 167 M CB 2.051 34.036 32.600 -1.026 0.000 1.733 167 M HN 0.235 nan 8.290 nan 0.000 0.462 168 P HA 0.254 nan 4.420 nan 0.000 0.274 168 P C -0.416 176.439 177.300 -0.741 0.000 1.246 168 P CA -0.214 62.124 63.100 -1.270 0.000 0.795 168 P CB 0.870 31.487 31.700 -1.805 0.000 1.006 169 T N -0.103 114.250 114.554 -0.335 0.000 2.983 169 T HA 0.196 4.545 4.350 -0.003 0.000 0.250 169 T C 1.007 175.688 174.700 -0.032 0.000 1.037 169 T CA 0.714 62.751 62.100 -0.105 0.000 1.142 169 T CB -0.083 68.761 68.868 -0.039 0.000 0.876 169 T HN 0.317 nan 8.240 nan 0.000 0.455 170 I N 1.223 121.720 120.570 -0.123 0.000 2.404 170 I HA 0.316 4.484 4.170 -0.003 0.000 0.293 170 I C -0.072 175.921 176.117 -0.208 0.000 0.992 170 I CA -1.060 60.194 61.300 -0.077 0.000 1.149 170 I CB 1.587 39.558 38.000 -0.047 0.000 1.315 170 I HN 0.167 nan 8.210 nan 0.000 0.446 171 C N 9.035 128.242 119.300 -0.155 0.000 2.657 171 C HA 0.198 4.656 4.460 -0.003 0.000 0.404 171 C C -1.038 173.767 174.990 -0.307 0.000 1.369 171 C CA -1.060 57.782 59.018 -0.293 0.000 1.665 171 C CB -0.170 27.462 27.740 -0.180 0.000 2.453 171 C HN 0.601 nan 8.230 nan 0.000 0.599 172 P HA -0.028 nan 4.420 nan 0.000 0.237 172 P C 1.125 178.325 177.300 -0.167 0.000 1.178 172 P CA 1.164 64.101 63.100 -0.272 0.000 0.766 172 P CB -0.003 31.533 31.700 -0.273 0.000 0.876 173 K N -0.833 119.472 120.400 -0.158 0.000 2.168 173 K HA 0.058 4.376 4.320 -0.003 0.000 0.201 173 K C 1.894 178.500 176.600 0.011 0.000 1.049 173 K CA 1.389 57.668 56.287 -0.014 0.000 0.974 173 K CB -0.520 32.032 32.500 0.088 0.000 0.792 173 K HN 0.289 nan 8.250 nan 0.000 0.463 174 C N -1.981 117.329 119.300 0.015 0.000 3.270 174 C HA 0.474 4.932 4.460 -0.003 0.000 0.369 174 C C 1.546 176.529 174.990 -0.012 0.000 1.326 174 C CA 0.452 59.479 59.018 0.015 0.000 1.846 174 C CB 0.259 28.022 27.740 0.038 0.000 2.534 174 C HN 0.589 nan 8.230 nan 0.000 0.649 175 G N 1.374 110.154 108.800 -0.034 0.000 2.176 175 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.253 175 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.253 175 G C -0.088 174.795 174.900 -0.028 0.000 0.979 175 G CA 0.505 45.581 45.100 -0.039 0.000 0.641 175 G HN 0.711 nan 8.290 nan 0.000 0.530 176 K N 1.192 121.581 120.400 -0.017 0.000 2.095 176 K HA 0.583 4.901 4.320 -0.003 0.000 0.252 176 K C -2.307 174.298 176.600 0.007 0.000 0.977 176 K CA -1.799 54.489 56.287 0.001 0.000 0.900 176 K CB 1.916 34.400 32.500 -0.028 0.000 1.060 176 K HN 0.102 nan 8.250 nan 0.000 0.449 177 P HA 0.377 nan 4.420 nan 0.000 0.281 177 P C -0.237 177.099 177.300 0.060 0.000 1.281 177 P CA -0.186 62.940 63.100 0.042 0.000 0.811 177 P CB 1.358 33.089 31.700 0.052 0.000 1.154 178 G N -0.618 108.129 108.800 -0.088 0.000 2.373 178 G HA2 0.046 4.004 3.960 -0.003 0.000 0.250 178 G HA3 0.046 4.004 3.960 -0.003 0.000 0.250 178 G C -1.590 173.034 174.900 -0.460 0.000 1.304 178 G CA -0.596 44.448 45.100 -0.094 0.000 0.948 178 G HN 0.494 nan 8.290 nan 0.000 0.474 179 Q N 0.051 119.639 119.800 -0.353 0.000 2.256 179 Q HA 0.612 4.950 4.340 -0.003 0.000 0.254 179 Q C -1.338 174.375 176.000 -0.478 0.000 0.916 179 Q CA 0.126 55.745 55.803 -0.307 0.000 0.932 179 Q CB 1.637 30.295 28.738 -0.133 0.000 1.207 179 Q HN 0.331 nan 8.270 nan 0.000 0.426 180 F N 0.950 120.931 119.950 0.052 0.000 2.507 180 F HA 0.484 5.007 4.527 -0.006 0.000 0.325 180 F C 0.380 176.235 175.800 0.092 0.000 1.116 180 F CA -0.871 57.159 58.000 0.050 0.000 0.930 180 F CB 1.855 40.751 39.000 -0.173 0.000 1.146 180 F HN 0.324 nan 8.300 nan 0.000 0.447 181 R N 2.678 123.362 120.500 0.306 0.000 2.637 181 R HA 0.707 5.045 4.340 -0.003 0.000 0.291 181 R C -1.529 174.888 176.300 0.194 0.000 0.963 181 R CA -0.994 55.228 56.100 0.204 0.000 0.901 181 R CB 1.586 31.946 30.300 0.099 0.000 1.160 181 R HN 0.750 nan 8.270 nan 0.000 0.457 182 L N 4.514 125.796 121.223 0.097 0.000 2.349 182 L HA 0.384 4.722 4.340 -0.003 0.000 0.275 182 L C -1.024 175.766 176.870 -0.133 0.000 1.115 182 L CA 0.013 54.769 54.840 -0.140 0.000 0.820 182 L CB 0.990 42.959 42.059 -0.150 0.000 1.135 182 L HN 0.628 nan 8.230 nan 0.000 0.445 183 I N 8.288 128.732 120.570 -0.209 0.000 2.412 183 I HA 0.349 4.517 4.170 -0.003 0.000 0.279 183 I C -1.572 174.456 176.117 -0.148 0.000 1.063 183 I CA -1.805 59.411 61.300 -0.139 0.000 1.193 183 I CB 1.151 39.080 38.000 -0.120 0.000 1.370 183 I HN 0.546 nan 8.210 nan 0.000 0.479 184 P HA -0.154 nan 4.420 nan 0.000 0.216 184 P C 1.047 178.296 177.300 -0.085 0.000 1.153 184 P CA 1.377 64.415 63.100 -0.103 0.000 0.848 184 P CB 0.421 32.077 31.700 -0.073 0.000 0.787 185 E N 0.277 120.438 120.200 -0.066 0.000 2.219 185 E HA -0.164 4.184 4.350 -0.003 0.000 0.198 185 E C 1.612 178.175 176.600 -0.061 0.000 0.998 185 E CA 1.304 57.673 56.400 -0.052 0.000 0.818 185 E CB -0.556 29.121 29.700 -0.038 0.000 0.741 185 E HN 0.357 nan 8.360 nan 0.000 0.477 186 K N -0.377 119.972 120.400 -0.084 0.000 2.373 186 K HA 0.158 4.477 4.320 -0.003 0.000 0.202 186 K C -0.298 176.224 176.600 -0.130 0.000 1.025 186 K CA 0.006 56.238 56.287 -0.092 0.000 1.115 186 K CB 1.009 33.458 32.500 -0.086 0.000 0.858 186 K HN -0.079 nan 8.250 nan 0.000 0.525 187 T N 2.320 116.787 114.554 -0.145 0.000 2.817 187 T HA 0.173 4.521 4.350 -0.003 0.000 0.293 187 T C -0.221 174.366 174.700 -0.188 0.000 0.964 187 T CA -0.472 61.517 62.100 -0.185 0.000 1.085 187 T CB 0.829 69.588 68.868 -0.182 0.000 0.921 187 T HN -0.108 nan 8.240 nan 0.000 0.502 188 K N 3.834 124.049 120.400 -0.308 0.000 2.276 188 K HA 0.441 4.759 4.320 -0.003 0.000 0.283 188 K C -0.387 176.033 176.600 -0.300 0.000 1.044 188 K CA -0.207 55.821 56.287 -0.432 0.000 0.944 188 K CB 0.917 32.847 32.500 -0.950 0.000 1.012 188 K HN 0.502 nan 8.250 nan 0.000 0.472 189 L N 3.217 124.481 121.223 0.068 0.000 2.370 189 L HA 0.592 4.931 4.340 -0.003 0.000 0.266 189 L C -0.183 176.936 176.870 0.415 0.000 1.002 189 L CA -1.079 53.900 54.840 0.232 0.000 0.818 189 L CB 2.023 44.142 42.059 0.099 0.000 1.325 189 L HN 0.556 nan 8.230 nan 0.000 0.418 190 I N 0.549 121.308 120.570 0.316 0.000 2.608 190 I HA 0.371 4.539 4.170 -0.003 0.000 0.295 190 I C -0.865 175.351 176.117 0.165 0.000 1.049 190 I CA -0.587 60.813 61.300 0.167 0.000 1.063 190 I CB 2.183 40.178 38.000 -0.008 0.000 1.248 190 I HN 0.522 nan 8.210 nan 0.000 0.424 191 D N 6.022 126.505 120.400 0.138 0.000 2.443 191 D HA 0.090 4.729 4.640 -0.003 0.000 0.239 191 D C -1.340 175.104 176.300 0.239 0.000 1.136 191 D CA 0.833 54.926 54.000 0.155 0.000 0.879 191 D CB 0.901 41.760 40.800 0.098 0.000 1.195 191 D HN 0.591 nan 8.370 nan 0.000 0.443 192 W N 1.276 122.582 121.300 0.011 0.000 3.256 192 W HA 0.277 4.937 4.660 -0.001 0.000 0.324 192 W C -1.590 174.932 176.519 0.004 0.000 1.196 192 W CA -0.633 56.716 57.345 0.007 0.000 1.206 192 W CB 1.351 30.819 29.460 0.014 0.000 1.385 192 W HN 0.210 nan 8.180 nan 0.000 0.522 193 Q N 4.947 124.523 119.800 -0.374 0.000 2.268 193 Q HA 0.277 4.615 4.340 -0.003 0.000 0.266 193 Q C -1.468 174.004 176.000 -0.880 0.000 1.006 193 Q CA -0.836 54.729 55.803 -0.397 0.000 0.824 193 Q CB 2.086 30.717 28.738 -0.178 0.000 1.306 193 Q HN 0.493 nan 8.270 nan 0.000 0.424 194 K N 2.101 122.032 120.400 -0.781 0.000 2.143 194 K HA 0.812 5.130 4.320 -0.003 0.000 0.272 194 K C -1.546 174.909 176.600 -0.242 0.000 1.001 194 K CA -0.174 55.779 56.287 -0.556 0.000 0.915 194 K CB 1.274 33.590 32.500 -0.307 0.000 1.047 194 K HN 0.604 nan 8.250 nan 0.000 0.458 195 A N 2.966 125.678 122.820 -0.181 0.000 2.486 195 A HA 0.522 4.840 4.320 -0.003 0.000 0.300 195 A C -1.488 176.059 177.584 -0.063 0.000 1.048 195 A CA -0.770 51.206 52.037 -0.102 0.000 0.696 195 A CB 1.761 20.699 19.000 -0.103 0.000 1.278 195 A HN 0.422 nan 8.150 nan 0.000 0.405 196 V N 2.482 122.373 119.914 -0.038 0.000 2.459 196 V HA 0.548 4.666 4.120 -0.003 0.000 0.295 196 V C -0.591 175.491 176.094 -0.019 0.000 1.029 196 V CA -0.319 61.969 62.300 -0.020 0.000 0.874 196 V CB 1.362 33.179 31.823 -0.010 0.000 0.985 196 V HN 0.768 nan 8.190 nan 0.000 0.438 197 I N 3.811 124.372 120.570 -0.015 0.000 2.530 197 I HA 0.558 4.726 4.170 -0.003 0.000 0.297 197 I C -0.190 175.922 176.117 -0.009 0.000 1.011 197 I CA 0.068 61.359 61.300 -0.015 0.000 1.107 197 I CB 2.021 40.009 38.000 -0.020 0.000 1.285 197 I HN 0.852 nan 8.210 nan 0.000 0.436 198 Q N 5.155 124.950 119.800 -0.009 0.000 2.423 198 Q HA 0.470 4.808 4.340 -0.003 0.000 0.278 198 Q C -1.089 174.907 176.000 -0.008 0.000 1.097 198 Q CA -0.837 54.962 55.803 -0.007 0.000 0.809 198 Q CB 1.533 30.268 28.738 -0.005 0.000 1.391 198 Q HN 0.514 nan 8.270 nan 0.000 0.428 199 E N 1.807 122.003 120.200 -0.006 0.000 2.653 199 E HA -0.079 4.269 4.350 -0.003 0.000 0.264 199 E C -0.481 176.115 176.600 -0.007 0.000 0.949 199 E CA 0.534 56.930 56.400 -0.007 0.000 0.953 199 E CB 0.548 30.245 29.700 -0.005 0.000 0.925 199 E HN 0.324 nan 8.360 nan 0.000 0.475 200 R N 4.441 124.936 120.500 -0.008 0.000 2.522 200 R HA -0.018 4.320 4.340 -0.003 0.000 0.284 200 R C -1.656 174.641 176.300 -0.005 0.000 1.032 200 R CA -1.240 54.856 56.100 -0.007 0.000 1.049 200 R CB 0.002 30.297 30.300 -0.007 0.000 0.956 200 R HN 0.391 nan 8.270 nan 0.000 0.422 201 P HA -0.225 nan 4.420 nan 0.000 0.218 201 P C 0.353 177.651 177.300 -0.003 0.000 1.152 201 P CA 1.460 64.558 63.100 -0.003 0.000 0.857 201 P CB 0.266 31.964 31.700 -0.003 0.000 0.787 202 E N -0.877 119.321 120.200 -0.003 0.000 2.265 202 E HA -0.169 4.179 4.350 -0.003 0.000 0.196 202 E C 1.796 178.393 176.600 -0.004 0.000 0.996 202 E CA 0.919 57.317 56.400 -0.003 0.000 0.832 202 E CB -0.571 29.127 29.700 -0.003 0.000 0.756 202 E HN 0.458 nan 8.360 nan 0.000 0.491 203 E N -0.068 120.129 120.200 -0.004 0.000 2.460 203 E HA 0.060 4.409 4.350 -0.003 0.000 0.200 203 E C -0.450 176.147 176.600 -0.004 0.000 1.011 203 E CA -0.054 56.343 56.400 -0.005 0.000 0.912 203 E CB 0.735 30.431 29.700 -0.007 0.000 0.953 203 E HN -0.053 nan 8.360 nan 0.000 0.494 204 V N 4.677 124.589 119.914 -0.004 0.000 2.427 204 V HA 0.138 4.257 4.120 -0.003 0.000 0.268 204 V C -2.083 174.010 176.094 -0.002 0.000 1.046 204 V CA -1.395 60.904 62.300 -0.003 0.000 0.970 204 V CB 0.448 32.269 31.823 -0.002 0.000 1.001 204 V HN 0.187 nan 8.190 nan 0.000 0.476 205 P HA 0.064 nan 4.420 nan 0.000 0.264 205 P C 0.209 177.508 177.300 -0.001 0.000 1.193 205 P CA 0.118 63.217 63.100 -0.002 0.000 0.763 205 P CB 0.370 32.069 31.700 -0.001 0.000 0.810 206 S N 1.790 117.490 115.700 -0.001 0.000 2.566 206 S HA 0.284 4.752 4.470 -0.003 0.000 0.280 206 S C 1.485 176.085 174.600 -0.000 0.000 1.343 206 S CA 0.398 58.598 58.200 -0.001 0.000 1.036 206 S CB -0.184 63.015 63.200 -0.001 0.000 0.866 206 S HN 0.988 nan 8.310 nan 0.000 0.526 207 G N 1.593 110.393 108.800 -0.000 0.000 2.347 207 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.247 207 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.247 207 G C 0.051 174.951 174.900 -0.000 0.000 1.037 207 G CA 0.589 45.689 45.100 -0.000 0.000 0.622 207 G HN 0.887 nan 8.290 nan 0.000 0.521 208 Q N -0.556 119.244 119.800 -0.000 0.000 2.195 208 Q HA 0.724 5.062 4.340 -0.003 0.000 0.250 208 Q C -0.560 175.440 176.000 -0.000 0.000 0.988 208 Q CA -1.078 54.725 55.803 0.000 0.000 0.911 208 Q CB 1.488 30.226 28.738 0.000 0.000 1.258 208 Q HN 0.160 nan 8.270 nan 0.000 0.475 209 L N 2.088 123.311 121.223 0.000 0.000 2.334 209 L HA 0.397 4.736 4.340 -0.003 0.000 0.277 209 L C -2.167 174.704 176.870 0.000 0.000 1.075 209 L CA -1.881 52.960 54.840 0.000 0.000 0.804 209 L CB 0.379 42.438 42.059 0.001 0.000 1.174 209 L HN 0.445 nan 8.230 nan 0.000 0.438 210 P HA 0.189 nan 4.420 nan 0.000 0.268 210 P C -0.490 176.810 177.300 0.000 0.000 1.205 210 P CA -0.185 62.915 63.100 -0.001 0.000 0.771 210 P CB 0.489 32.188 31.700 -0.002 0.000 0.858 211 R N 1.983 122.483 120.500 0.000 0.000 2.543 211 R HA 0.384 4.723 4.340 -0.003 0.000 0.268 211 R C 0.323 176.624 176.300 0.002 0.000 1.067 211 R CA -0.456 55.645 56.100 0.002 0.000 1.142 211 R CB 0.792 31.093 30.300 0.003 0.000 1.110 211 R HN 0.583 nan 8.270 nan 0.000 0.549 212 Q N 0.580 120.383 119.800 0.005 0.000 2.528 212 Q HA 0.587 4.925 4.340 -0.003 0.000 0.289 212 Q C -1.499 174.508 176.000 0.011 0.000 1.091 212 Q CA -1.063 54.743 55.803 0.005 0.000 0.797 212 Q CB 2.538 31.280 28.738 0.006 0.000 1.466 212 Q HN 0.242 nan 8.270 nan 0.000 0.436 213 L N 0.597 121.826 121.223 0.011 0.000 2.516 213 L HA 0.347 4.685 4.340 -0.003 0.000 0.267 213 L C -1.230 175.656 176.870 0.027 0.000 0.957 213 L CA -0.235 54.619 54.840 0.023 0.000 0.860 213 L CB 2.114 44.180 42.059 0.012 0.000 1.265 213 L HN 0.667 nan 8.230 nan 0.000 0.403 214 E N 5.154 125.385 120.200 0.053 0.000 2.360 214 E HA 0.503 4.852 4.350 -0.003 0.000 0.269 214 E C -0.870 175.774 176.600 0.074 0.000 1.022 214 E CA -0.318 56.112 56.400 0.049 0.000 0.887 214 E CB 0.761 30.500 29.700 0.063 0.000 0.990 214 E HN 0.608 nan 8.360 nan 0.000 0.426 215 I N 1.208 121.786 120.570 0.013 0.000 2.785 215 I HA 0.513 4.681 4.170 -0.003 0.000 0.302 215 I C -0.979 175.092 176.117 -0.078 0.000 1.069 215 I CA -1.256 60.051 61.300 0.012 0.000 1.045 215 I CB 1.755 39.737 38.000 -0.031 0.000 1.236 215 I HN 0.348 nan 8.210 nan 0.000 0.429 216 I N 5.277 125.810 120.570 -0.063 0.000 2.378 216 I HA 0.467 4.635 4.170 -0.003 0.000 0.291 216 I C -0.522 175.445 176.117 -0.251 0.000 0.992 216 I CA -0.570 60.573 61.300 -0.262 0.000 1.154 216 I CB 1.688 39.587 38.000 -0.168 0.000 1.315 216 I HN 0.541 nan 8.210 nan 0.000 0.448 217 L N 6.196 127.209 121.223 -0.350 0.000 2.313 217 L HA 0.504 4.842 4.340 -0.003 0.000 0.283 217 L C 0.163 176.903 176.870 -0.216 0.000 1.013 217 L CA -0.490 54.214 54.840 -0.226 0.000 0.816 217 L CB 1.645 43.596 42.059 -0.179 0.000 1.236 217 L HN 0.510 nan 8.230 nan 0.000 0.419 218 E N 1.808 121.925 120.200 -0.138 0.000 2.244 218 E HA 0.324 4.672 4.350 -0.003 0.000 0.266 218 E C -0.858 175.692 176.600 -0.082 0.000 0.914 218 E CA -0.734 55.626 56.400 -0.066 0.000 0.794 218 E CB 2.147 31.835 29.700 -0.020 0.000 1.210 218 E HN 0.584 nan 8.360 nan 0.000 0.414 219 D N 1.131 121.521 120.400 -0.017 0.000 3.798 219 D HA -0.241 4.397 4.640 -0.003 0.000 0.150 219 D C 0.669 176.956 176.300 -0.022 0.000 0.953 219 D CA 1.988 55.983 54.000 -0.009 0.000 1.089 219 D CB -0.815 39.971 40.800 -0.022 0.000 0.535 219 D HN 0.770 nan 8.370 nan 0.000 0.563 220 D N 0.603 120.978 120.400 -0.042 0.000 2.347 220 D HA -0.045 4.593 4.640 -0.003 0.000 0.215 220 D C 2.268 178.545 176.300 -0.039 0.000 0.976 220 D CA 0.528 54.521 54.000 -0.011 0.000 0.884 220 D CB -0.646 40.174 40.800 0.033 0.000 0.915 220 D HN 0.536 nan 8.370 nan 0.000 0.526 221 L N 0.369 121.541 121.223 -0.086 0.000 2.456 221 L HA 0.013 4.351 4.340 -0.003 0.000 0.224 221 L C 0.969 177.802 176.870 -0.061 0.000 1.148 221 L CA 0.026 54.819 54.840 -0.078 0.000 0.825 221 L CB -0.101 41.892 42.059 -0.110 0.000 0.937 221 L HN -0.084 nan 8.230 nan 0.000 0.450 222 V N 0.951 120.836 119.914 -0.047 0.000 2.655 222 V HA -0.084 4.035 4.120 -0.003 0.000 0.300 222 V C 0.654 176.733 176.094 -0.025 0.000 1.044 222 V CA 0.373 62.651 62.300 -0.038 0.000 1.095 222 V CB 0.850 32.669 31.823 -0.007 0.000 0.952 222 V HN 0.459 nan 8.190 nan 0.000 0.485 223 D N 2.812 123.195 120.400 -0.029 0.000 2.882 223 D HA -0.165 4.474 4.640 -0.003 0.000 0.229 223 D C 1.484 177.774 176.300 -0.018 0.000 1.167 223 D CA 1.383 55.371 54.000 -0.019 0.000 0.759 223 D CB -0.855 39.942 40.800 -0.005 0.000 1.088 223 D HN 0.870 nan 8.370 nan 0.000 0.425 224 S N -1.939 113.746 115.700 -0.026 0.000 2.593 224 S HA 0.476 4.945 4.470 -0.003 0.000 0.217 224 S C 0.703 175.291 174.600 -0.020 0.000 0.966 224 S CA 0.476 58.663 58.200 -0.021 0.000 0.914 224 S CB 0.853 64.038 63.200 -0.025 0.000 0.776 224 S HN 0.603 nan 8.310 nan 0.000 0.523 225 A N 1.173 123.978 122.820 -0.024 0.000 2.610 225 A HA 0.788 5.106 4.320 -0.003 0.000 0.291 225 A C -1.036 176.535 177.584 -0.021 0.000 1.086 225 A CA -1.419 50.606 52.037 -0.021 0.000 0.677 225 A CB 1.098 20.084 19.000 -0.024 0.000 1.278 225 A HN 0.489 nan 8.150 nan 0.000 0.414 226 R N -0.174 120.316 120.500 -0.017 0.000 2.867 226 R HA 0.715 5.053 4.340 -0.003 0.000 0.268 226 R C -3.081 173.211 176.300 -0.014 0.000 1.014 226 R CA -2.172 53.919 56.100 -0.014 0.000 0.946 226 R CB 0.847 31.141 30.300 -0.010 0.000 1.208 226 R HN 0.358 nan 8.270 nan 0.000 0.477 227 P HA -0.015 nan 4.420 nan 0.000 0.262 227 P C 0.606 177.901 177.300 -0.009 0.000 1.182 227 P CA 1.351 64.445 63.100 -0.011 0.000 0.761 227 P CB 0.540 32.236 31.700 -0.008 0.000 0.795 228 G N 2.026 110.821 108.800 -0.009 0.000 2.232 228 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.226 228 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.226 228 G C -0.092 174.803 174.900 -0.008 0.000 0.996 228 G CA -0.348 44.748 45.100 -0.007 0.000 0.626 228 G HN 0.510 nan 8.290 nan 0.000 0.509 229 D N 0.791 121.185 120.400 -0.010 0.000 2.389 229 D HA 0.363 5.001 4.640 -0.003 0.000 0.247 229 D C 0.833 177.127 176.300 -0.011 0.000 1.128 229 D CA -0.025 53.969 54.000 -0.010 0.000 0.884 229 D CB 0.907 41.700 40.800 -0.012 0.000 1.194 229 D HN 0.484 nan 8.370 nan 0.000 0.441 230 R N 1.532 122.027 120.500 -0.009 0.000 2.308 230 R HA 0.385 4.723 4.340 -0.003 0.000 0.305 230 R C -0.681 175.613 176.300 -0.011 0.000 1.053 230 R CA -0.520 55.574 56.100 -0.010 0.000 0.957 230 R CB 0.487 30.782 30.300 -0.007 0.000 1.022 230 R HN 0.292 nan 8.270 nan 0.000 0.461 231 V N 0.511 120.416 119.914 -0.014 0.000 2.962 231 V HA 0.535 4.654 4.120 -0.003 0.000 0.313 231 V C -0.933 175.150 176.094 -0.018 0.000 1.099 231 V CA -1.171 61.119 62.300 -0.016 0.000 0.971 231 V CB 2.175 33.985 31.823 -0.021 0.000 1.028 231 V HN 0.693 nan 8.190 nan 0.000 0.430 232 K N 2.546 122.935 120.400 -0.018 0.000 2.316 232 K HA 0.623 4.941 4.320 -0.003 0.000 0.267 232 K C -0.673 175.910 176.600 -0.028 0.000 1.025 232 K CA -0.460 55.814 56.287 -0.022 0.000 0.896 232 K CB 1.826 34.317 32.500 -0.016 0.000 1.124 232 K HN 0.922 nan 8.250 nan 0.000 0.451 233 V N 0.283 120.176 119.914 -0.036 0.000 2.483 233 V HA 0.562 4.680 4.120 -0.003 0.000 0.295 233 V C -0.275 175.788 176.094 -0.052 0.000 1.035 233 V CA -0.471 61.803 62.300 -0.043 0.000 0.896 233 V CB 1.579 33.374 31.823 -0.047 0.000 0.986 233 V HN 0.583 nan 8.190 nan 0.000 0.447 234 T N 3.553 118.074 114.554 -0.054 0.000 2.792 234 T HA 0.913 5.262 4.350 -0.003 0.000 0.280 234 T C 0.293 174.949 174.700 -0.073 0.000 0.990 234 T CA 0.092 62.152 62.100 -0.066 0.000 0.960 234 T CB 1.263 70.097 68.868 -0.058 0.000 0.939 234 T HN 1.551 nan 8.240 nan 0.000 0.439 235 G N 1.498 110.246 108.800 -0.087 0.000 2.427 235 G HA2 0.580 4.539 3.960 -0.003 0.000 0.306 235 G HA3 0.580 4.539 3.960 -0.003 0.000 0.306 235 G C -2.031 172.800 174.900 -0.114 0.000 1.280 235 G CA -0.827 44.217 45.100 -0.095 0.000 0.837 235 G HN 0.721 nan 8.290 nan 0.000 0.482 236 I N 0.974 121.466 120.570 -0.131 0.000 2.436 236 I HA 0.390 4.559 4.170 -0.003 0.000 0.289 236 I C -0.122 175.869 176.117 -0.210 0.000 1.010 236 I CA -0.629 60.581 61.300 -0.150 0.000 1.098 236 I CB 1.875 39.795 38.000 -0.132 0.000 1.266 236 I HN 0.209 nan 8.210 nan 0.000 0.434 237 L N 5.188 126.292 121.223 -0.199 0.000 2.417 237 L HA 0.386 4.724 4.340 -0.003 0.000 0.268 237 L C -0.459 176.240 176.870 -0.284 0.000 1.158 237 L CA 0.339 55.031 54.840 -0.246 0.000 0.819 237 L CB 0.788 42.754 42.059 -0.155 0.000 1.112 237 L HN 0.584 nan 8.230 nan 0.000 0.458 238 D N 0.567 120.724 120.400 -0.404 0.000 2.665 238 D HA 0.481 5.119 4.640 -0.003 0.000 0.287 238 D C -1.225 175.008 176.300 -0.111 0.000 1.266 238 D CA -0.456 53.364 54.000 -0.301 0.000 0.830 238 D CB 1.752 42.316 40.800 -0.392 0.000 1.356 238 D HN 0.341 nan 8.370 nan 0.000 0.437 239 I N -1.225 119.395 120.570 0.083 0.000 2.412 239 I HA 0.592 4.760 4.170 -0.003 0.000 0.296 239 I C -0.451 175.943 176.117 0.460 0.000 0.987 239 I CA -0.854 60.588 61.300 0.237 0.000 1.180 239 I CB 1.622 39.638 38.000 0.027 0.000 1.340 239 I HN 0.209 nan 8.210 nan 0.000 0.455 240 K N 5.231 125.936 120.400 0.507 0.000 2.207 240 K HA 0.608 4.927 4.320 -0.003 0.000 0.255 240 K C -1.158 175.614 176.600 0.287 0.000 0.941 240 K CA -0.696 55.772 56.287 0.302 0.000 0.825 240 K CB 1.764 34.224 32.500 -0.068 0.000 1.119 240 K HN 0.830 nan 8.250 nan 0.000 0.430 241 Q N 2.179 122.096 119.800 0.195 0.000 2.387 241 Q HA 0.352 4.690 4.340 -0.003 0.000 0.273 241 Q C -1.113 174.917 176.000 0.049 0.000 1.089 241 Q CA -0.976 54.925 55.803 0.163 0.000 0.824 241 Q CB 2.216 31.119 28.738 0.275 0.000 1.367 241 Q HN 0.665 nan 8.270 nan 0.000 0.443 242 D N 0.356 120.762 120.400 0.010 0.000 2.409 242 D HA -0.013 4.625 4.640 -0.003 0.000 0.301 242 D C 0.660 176.959 176.300 -0.002 0.000 1.095 242 D CA 0.768 54.764 54.000 -0.008 0.000 0.929 242 D CB 0.623 41.405 40.800 -0.030 0.000 1.623 242 D HN 0.557 nan 8.370 nan 0.000 0.506 243 S N 0.961 116.655 115.700 -0.010 0.000 2.711 243 S HA 0.339 4.807 4.470 -0.003 0.000 0.247 243 S C -2.306 172.308 174.600 0.024 0.000 1.079 243 S CA -0.809 57.391 58.200 -0.001 0.000 1.050 243 S CB 0.654 63.842 63.200 -0.021 0.000 0.885 243 S HN 0.002 nan 8.310 nan 0.000 0.498 244 P HA 0.379 nan 4.420 nan 0.000 0.279 244 P C 1.020 178.372 177.300 0.086 0.000 1.282 244 P CA -0.040 63.128 63.100 0.113 0.000 0.788 244 P CB 1.035 32.839 31.700 0.173 0.000 1.139 245 V N -3.930 116.040 119.914 0.094 0.000 0.497 245 V HA -0.281 3.838 4.120 -0.003 0.000 0.072 245 V C 1.002 177.127 176.094 0.051 0.000 2.746 245 V CA 2.310 64.650 62.300 0.066 0.000 3.772 245 V CB -2.013 29.844 31.823 0.057 0.000 1.136 245 V HN 0.702 nan 8.190 nan 0.000 1.139 246 K N 0.557 120.985 120.400 0.046 0.000 2.339 246 K HA 0.386 4.704 4.320 -0.003 0.000 0.286 246 K C 0.868 177.488 176.600 0.033 0.000 1.050 246 K CA 0.075 56.381 56.287 0.031 0.000 0.956 246 K CB 0.879 33.390 32.500 0.019 0.000 0.990 246 K HN 0.362 nan 8.250 nan 0.000 0.475 247 R N 2.182 122.699 120.500 0.028 0.000 2.247 247 R HA 0.053 4.391 4.340 -0.003 0.000 0.179 247 R C 1.597 177.907 176.300 0.017 0.000 0.910 247 R CA 1.557 57.673 56.100 0.026 0.000 1.095 247 R CB -1.026 29.287 30.300 0.021 0.000 0.663 247 R HN 0.962 nan 8.270 nan 0.000 0.538 248 G N -1.160 107.646 108.800 0.011 0.000 4.982 248 G HA2 -0.434 3.524 3.960 -0.003 0.000 0.351 248 G HA3 -0.434 3.524 3.960 -0.003 0.000 0.351 248 G C 0.774 175.675 174.900 0.002 0.000 1.462 248 G CA 2.116 47.219 45.100 0.004 0.000 1.248 248 G HN 0.770 nan 8.290 nan 0.000 0.842 249 S N -1.705 113.993 115.700 -0.003 0.000 4.390 249 S HA 0.533 5.002 4.470 -0.003 0.000 0.188 249 S C 0.891 175.485 174.600 -0.011 0.000 1.268 249 S CA 0.700 58.898 58.200 -0.004 0.000 1.105 249 S CB 0.441 63.635 63.200 -0.010 0.000 2.050 249 S HN 1.899 nan 8.310 nan 0.000 0.689 250 R N 1.467 121.941 120.500 -0.042 0.000 3.992 250 R HA -0.141 4.198 4.340 -0.003 0.000 0.330 250 R C 1.428 177.717 176.300 -0.018 0.000 0.242 250 R CA 2.050 58.096 56.100 -0.091 0.000 1.095 250 R CB -2.165 28.018 30.300 -0.194 0.000 1.002 250 R HN 2.313 nan 8.270 nan 0.000 0.559 251 A N -2.111 120.745 122.820 0.059 0.000 3.721 251 A HA -0.197 4.121 4.320 -0.003 0.000 0.270 251 A C 0.390 178.139 177.584 0.276 0.000 1.036 251 A CA 1.597 53.764 52.037 0.216 0.000 1.102 251 A CB -1.761 17.316 19.000 0.129 0.000 1.100 251 A HN 0.695 nan 8.150 nan 0.000 0.887 252 V N -0.069 119.900 119.914 0.091 0.000 2.459 252 V HA 0.752 4.870 4.120 -0.003 0.000 0.295 252 V C -0.349 175.729 176.094 -0.026 0.000 1.029 252 V CA -0.414 61.956 62.300 0.116 0.000 0.874 252 V CB 1.440 33.281 31.823 0.028 0.000 0.985 252 V HN 0.396 nan 8.190 nan 0.000 0.438 253 F N 1.310 121.277 119.950 0.029 0.000 2.563 253 F HA 0.568 5.095 4.527 -0.000 0.000 0.316 253 F C 0.146 175.974 175.800 0.047 0.000 1.076 253 F CA -0.905 57.120 58.000 0.041 0.000 0.921 253 F CB 1.800 40.830 39.000 0.050 0.000 1.209 253 F HN 0.406 nan 8.300 nan 0.000 0.462 254 D N 1.476 122.001 120.400 0.208 0.000 2.283 254 D HA 0.470 5.108 4.640 -0.003 0.000 0.248 254 D C -0.260 176.175 176.300 0.225 0.000 1.072 254 D CA 0.020 54.117 54.000 0.163 0.000 0.929 254 D CB 1.186 42.055 40.800 0.114 0.000 1.182 254 D HN 0.212 nan 8.370 nan 0.000 0.433 255 I N 1.398 122.069 120.570 0.169 0.000 2.488 255 I HA 0.326 4.495 4.170 -0.003 0.000 0.299 255 I C -0.429 175.824 176.117 0.227 0.000 0.984 255 I CA -0.733 60.658 61.300 0.152 0.000 1.250 255 I CB 0.674 38.713 38.000 0.065 0.000 1.389 255 I HN 0.348 nan 8.210 nan 0.000 0.488 256 Y N 3.434 123.751 120.300 0.028 0.000 2.615 256 Y HA 0.696 5.246 4.550 -0.001 0.000 0.341 256 Y C -0.950 174.945 175.900 -0.009 0.000 1.089 256 Y CA -1.533 56.573 58.100 0.010 0.000 1.049 256 Y CB 1.463 39.936 38.460 0.022 0.000 1.296 256 Y HN 0.472 nan 8.280 nan 0.000 0.470 257 M N 3.723 123.279 119.600 -0.074 0.000 2.180 257 M HA 0.415 4.893 4.480 -0.003 0.000 0.350 257 M C -1.152 175.076 176.300 -0.121 0.000 1.125 257 M CA -0.832 54.363 55.300 -0.175 0.000 1.031 257 M CB 0.990 33.538 32.600 -0.087 0.000 1.623 257 M HN 0.672 nan 8.290 nan 0.000 0.451 258 K N 4.885 125.157 120.400 -0.214 0.000 2.273 258 K HA 0.319 4.637 4.320 -0.003 0.000 0.287 258 K C -1.613 174.942 176.600 -0.075 0.000 1.089 258 K CA -0.272 55.972 56.287 -0.071 0.000 0.909 258 K CB 0.168 32.627 32.500 -0.069 0.000 1.123 258 K HN 0.583 nan 8.250 nan 0.000 0.473 259 V N 3.899 123.774 119.914 -0.066 0.000 2.530 259 V HA 0.093 4.211 4.120 -0.003 0.000 0.282 259 V C 1.349 177.395 176.094 -0.081 0.000 1.048 259 V CA 0.234 62.488 62.300 -0.078 0.000 0.997 259 V CB 1.111 32.884 31.823 -0.083 0.000 0.987 259 V HN 0.953 nan 8.190 nan 0.000 0.477 260 S N 3.244 118.900 115.700 -0.073 0.000 2.460 260 S HA 0.132 4.600 4.470 -0.003 0.000 0.226 260 S C 0.737 175.304 174.600 -0.054 0.000 1.057 260 S CA 0.579 58.740 58.200 -0.064 0.000 0.948 260 S CB 0.254 63.419 63.200 -0.057 0.000 0.822 260 S HN 1.051 nan 8.310 nan 0.000 0.512 261 S N -0.210 115.462 115.700 -0.046 0.000 2.570 261 S HA 0.725 5.194 4.470 -0.003 0.000 0.270 261 S C -1.253 173.328 174.600 -0.032 0.000 1.149 261 S CA -0.833 57.349 58.200 -0.030 0.000 0.837 261 S CB 1.418 64.616 63.200 -0.004 0.000 1.124 261 S HN 0.543 nan 8.310 nan 0.000 0.465 262 I N 0.770 121.326 120.570 -0.023 0.000 2.571 262 I HA 0.549 4.717 4.170 -0.003 0.000 0.289 262 I C -1.573 174.538 176.117 -0.011 0.000 1.115 262 I CA -0.373 60.912 61.300 -0.024 0.000 1.045 262 I CB 1.779 39.758 38.000 -0.035 0.000 1.238 262 I HN 0.894 nan 8.210 nan 0.000 0.424 263 E N 6.363 126.558 120.200 -0.008 0.000 2.199 263 E HA 0.561 4.910 4.350 -0.003 0.000 0.269 263 E C -1.337 175.260 176.600 -0.005 0.000 0.899 263 E CA -0.990 55.410 56.400 -0.000 0.000 0.772 263 E CB 2.968 32.672 29.700 0.007 0.000 1.155 263 E HN 0.297 nan 8.360 nan 0.000 0.408 264 V N 2.415 122.327 119.914 -0.003 0.000 2.532 264 V HA 0.262 4.381 4.120 -0.003 0.000 0.295 264 V C 0.180 176.272 176.094 -0.003 0.000 1.041 264 V CA -0.242 62.055 62.300 -0.005 0.000 0.926 264 V CB 1.461 33.280 31.823 -0.007 0.000 0.992 264 V HN 0.930 nan 8.190 nan 0.000 0.457 265 S N 0.000 115.697 115.700 -0.005 0.000 2.498 265 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 265 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 265 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 265 S HN 0.000 nan 8.310 nan 0.000 0.517